From 31c2343a667462111e5e20ce057391bd6f4f5a3b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 12:40:17 +0100 Subject: [PATCH 001/166] Test cases implemented --- cobra/io/sbmlnew.py | 32 +++++++ cobra/test/test_io_sbmlnew.py | 165 ++++++++++++++++++++++++++++++++++ setup.py | 3 +- 3 files changed, 199 insertions(+), 1 deletion(-) create mode 100644 cobra/io/sbmlnew.py create mode 100644 cobra/test/test_io_sbmlnew.py diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py new file mode 100644 index 000000000..8bcf06372 --- /dev/null +++ b/cobra/io/sbmlnew.py @@ -0,0 +1,32 @@ +""" +SBML import and export using libsbml. +""" +import warnings + +def read_sbml_model(path): + """ Reads model from given path. + + :param path: + :return: + """ + + return None + + +def write_sbml_model(path, legacy=True): + """ Reads model from given path. + + :param path: + :param legacy: write legacy format + :return: + """ + return None + + +def validate_sbml_model(path): + """ Validate given SBML model. + + :param path: + :return: + """ + assert 0 == 1 \ No newline at end of file diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py new file mode 100644 index 000000000..d9ae6930e --- /dev/null +++ b/cobra/test/test_io_sbmlnew.py @@ -0,0 +1,165 @@ +# -*- coding: utf-8 -*- +""" +Testing SBML functionality based on libsbml. +""" + +from __future__ import absolute_import + + +from os import unlink +from os.path import join, split +from pickle import load +from tempfile import gettempdir +from collections import namedtuple +from functools import partial +from warnings import warn +from six import iteritems + + +import pytest +from cobra.io import sbmlnew + +try: + import libsbml +except ImportError: + libsbml = None + +try: + import jsonschema +except ImportError: + jsonschema = None + +# ---------------------------------- +# Definition of SBML files to test +# ---------------------------------- +IOTrial = namedtuple('IOTrial', + ['name', 'reference_file', 'test_file', 'read_function', + 'write_function', 'validation_function']) +trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, + sbmlnew.validate_sbml_model), + IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + + # support for legacy models + # IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + # sbmlnew.read_sbml_model, + # partial(sbmlnew.write_sbml_model, legacy=True), None), + # IOTrial('cobra', 'mini.pickle', 'mini_cobra.xml', + # sbmlnew.read_sbml_model, + # partial(sbmlnew.write_sbml_model, legacy=True), None), + ] +trial_names = [node.name for node in trials] + + +@pytest.mark.parametrize("trial", trials) +def test_validate(trial, data_directory): + """ Test validation function. """ + if trial.validation_function is None: + pytest.skip('not implemented') + test_file = join(data_directory, trial.test_file) + trial.validation_function(test_file) + + +class TestCobraIO: + """ Tests the read and write functions. """ + + @classmethod + def compare_models(cls, name, model1, model2): + assert len(model1.reactions) == len(model2.reactions) + assert len(model1.metabolites) == len(model2.metabolites) + assert model1.objective.direction == model2.objective.direction + for attr in ("id", "name", "lower_bound", "upper_bound", + "objective_coefficient", "gene_reaction_rule"): + assert getattr(model1.reactions[0], attr) == getattr( + model2.reactions[0], attr) + assert getattr(model1.reactions[5], attr) == getattr( + model2.reactions[5], attr) + assert getattr(model1.reactions[-1], attr) == getattr( + model2.reactions[-1], attr) + for attr in ("id", "name", "compartment", "formula", "charge"): + assert getattr(model1.metabolites[0], attr) == getattr( + model2.metabolites[0], attr) + assert getattr(model1.metabolites[5], attr) == getattr( + model2.metabolites[5], attr) + assert getattr(model1.metabolites[-1], attr) == getattr( + model2.metabolites[-1], attr) + assert len(model1.reactions[0].metabolites) == len( + model2.reactions[0].metabolites) + assert len(model1.reactions[8].metabolites) == len( + model2.reactions[8].metabolites) + assert len(model1.reactions[-1].metabolites) == len( + model2.reactions[-1].metabolites) + assert len(model1.genes) == len(model2.genes) + # ensure they have the same solution max + solution1 = model1.optimize() + solution2 = model2.optimize() + assert abs(solution1.f - solution2.f) < 0.001 + # ensure the references are correct + assert model2.metabolites[0]._model is model2 + assert model2.reactions[0]._model is model2 + assert model2.genes[0]._model is model2 + + @classmethod + def extra_comparisons(cls, name, model1, model2): + assert model1.compartments == model2.compartments + assert dict(model1.metabolites[4].annotation) == dict( + model2.metabolites[4].annotation) + assert dict(model1.reactions[4].annotation) == dict( + model2.reactions[4].annotation) + assert dict(model1.genes[5].annotation) == dict( + model2.genes[5].annotation) + for attr in ("id", "name"): + assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], + attr) + assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], + attr) + assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], + attr) + + def test_read_1(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1']: + pytest.xfail('not supported') + self.compare_models(name, reference_model, test_model) + + def test_read_2(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, reference_model, test_model) + + def test_write_1(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'raven-mat']: + pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) + + def test_write_2(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, test_model, reread_model) + + +@pytest.fixture(scope="module", params=trials, ids=trial_names) +def io_trial(request, data_directory): + with open(join(data_directory, request.param.reference_file), + "rb") as infile: + reference_model = load(infile) + test_model = request.param.read_function(join(data_directory, + request.param.test_file)) + test_output_filename = join(gettempdir(), + split(request.param.test_file)[-1]) + # test writing the model within a context with a non-empty stack + with test_model: + test_model.objective = test_model.objective + request.param.write_function(test_model, test_output_filename) + reread_model = request.param.read_function(test_output_filename) + unlink(test_output_filename) + return request.param.name, reference_model, test_model, reread_model + + + diff --git a/setup.py b/setup.py index 970bc31c0..a32a16a0a 100644 --- a/setup.py +++ b/setup.py @@ -47,7 +47,8 @@ "numpy>=1.13", "pandas>=0.17.0", "optlang>=1.2.5", - "tabulate" + "tabulate", + "python-libsbml>=5.16.0", ], tests_require=[ "jsonschema > 2.5", From ce9d59ee3b8440837486fcf6e2f1ba521a3baf9f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 14:58:13 +0100 Subject: [PATCH 002/166] genes parsed --- .gitignore | 3 + cobra/io/sbmlnew.py | 237 +++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 236 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index e5127bc12..7325dfc53 100644 --- a/.gitignore +++ b/.gitignore @@ -96,3 +96,6 @@ venv/ .benchmarks/ glpk-4.* /.testmondata + +# oven +cobra/oven/ \ No newline at end of file diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 8bcf06372..360c30529 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,18 +1,247 @@ """ SBML import and export using libsbml. """ -import warnings +from __future__ import absolute_import -def read_sbml_model(path): - """ Reads model from given path. +import tempfile +from warnings import warn +from six import string_types - :param path: +import libsbml +from cobra.core import Gene, Metabolite, Model, Reaction + + +''' +try: + from optlang.symbolics import Basic +except ImportError: + class Basic: + pass +''' + + +class CobraSBMLError(Exception): + pass + + +def read_sbml_model(filename): + """ Reads model from given filename. + + :param filename: path to SBML file or SBML string :return: """ + # FIXME: support file handles + # libsbml needs a file string, so write to temp file if a file handle + ''' + if hasattr(filename, "read"): + with tempfile.NamedTemporaryFile(suffix=".xml", delete=False) as outfile: + xmlfile.write(outfile, encoding="UTF-8") + filename = outfile.name + ''' + + try: + + doc = libsbml.readSBML(filename) # type: libsbml.SBMLDocument + + return _parse_sbml_into_model(doc) + + except Exception: + raise CobraSBMLError( + "Something went wrong reading the model. You can get a detailed " + "report using the `cobra.io.sbml3.validate_sbml_model` function " + "or using the online validator at http://sbml.org/validator") + return None +def _get_required_attrib(sbase, attribute): + value = getattr(sbase, attribute, None) + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % tag.get("name") + raise CobraSBMLError(msg) + return value + +def annotate_cobra_from_sbase(cobj, sbase): + + # TODO: implement + pass + + + +# clip ids +# TODO: clip(met, "M_") +# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} +# replace ids +# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + + +def _parse_sbml_into_model(doc): + """ + + :param doc: libsbml.SBMLDocument + :return: cobrapy model + """ + # SBML model + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + model = doc.getModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + + if not model_fbc: + warn("Model does not contain FBC information.") + else: + if not model_fbc.isSetStrict(): + warn('Loading SBML model without fbc:strict="true"') + + # Model + cmodel = Model(model.id) + cmodel.name = model.name + + # Compartments + cmodel.compartments = {c.id: c.name for c in model.compartments} + + # Species + boundary_ids = set() + for s in model.species: # type: libsbml.Species + sid = _get_required_attrib(s, "id") + met = Metabolite(sid) + met.name = s.name + met.compartment = s.compartment + s_fbc = s.getPlugin("fbc") + if s_fbc: + met.charge = s_fbc.getCharge() + met.formula = s_fbc.getChemicalFormula() + + # Detect boundary metabolites - In case they have been mistakenly + # added. They should not actually appear in a model + if s.getBoundaryCondition() is True: + boundary_ids.add(s.id) + + annotate_cobra_from_sbase(met, s) + + cmodel.add_metabolites([met]) + + # Genes + for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + gene = Gene(gp.id) + gene.name = gp.name + if gene.name is None: + gene.name = gp.get + annotate_cobra_from_sbase(gene, gp) + cmodel.genes.append(gene) + + + def process_gpr(sub_xml): + """recursively convert gpr xml to a gpr string""" + if sub_xml.tag == OR_TAG: + return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) + + + # Reactions + reactions = [] + for r in model.reactions: # type: libsbml.Reaction + rid = _get_required_attrib(r, "id") + reaction = Reaction(rid) + reaction.name = r.name + annotate_cobra_from_sbml(reaction, sbml_reaction) + + # set bounds + lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) + ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) + try: + reaction.upper_bound = bounds[ub_id] + reaction.lower_bound = bounds[lb_id] + except KeyError as e: + raise CobraSBMLError("No constant bound with id '%s'" % str(e)) + + + + reactions.append(reaction) + + stoichiometry = defaultdict(lambda: 0) + for species_reference in sbml_reaction.findall( + ns("sbml:listOfReactants/sbml:speciesReference")): + met_name = clip(species_reference.get("species"), "M_") + stoichiometry[met_name] -= \ + number(species_reference.get("stoichiometry")) + for species_reference in sbml_reaction.findall( + ns("sbml:listOfProducts/sbml:speciesReference")): + met_name = clip(species_reference.get("species"), "M_") + stoichiometry[met_name] += \ + get_attrib(species_reference, "stoichiometry", + type=number, require=True) + # needs to have keys of metabolite objects, not ids + object_stoichiometry = {} + for met_id in stoichiometry: + if met_id in boundary_metabolites: + warn("Boundary metabolite '%s' used in reaction '%s'" % + (met_id, reaction.id)) + continue + try: + metabolite = model.metabolites.get_by_id(met_id) + except KeyError: + warn("ignoring unknown metabolite '%s' in reaction %s" % + (met_id, reaction.id)) + continue + object_stoichiometry[metabolite] = stoichiometry[met_id] + reaction.add_metabolites(object_stoichiometry) + # set gene reaction rule + gpr_xml = sbml_reaction.find(GPR_TAG) + if gpr_xml is not None and len(gpr_xml) != 1: + warn("ignoring invalid geneAssociation for " + repr(reaction)) + gpr_xml = None + gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' + # remove outside parenthesis, if any + if gpr.startswith("(") and gpr.endswith(")"): + gpr = gpr[1:-1].strip() + gpr = gpr.replace(SBML_DOT, ".") + reaction.gene_reaction_rule = gpr + try: + model.add_reactions(reactions) + except ValueError as e: + warn(str(e)) + + # objective coefficients are handled after all reactions are added + obj_list = xml_model.find(ns("fbc:listOfObjectives")) + if obj_list is None: + warn("listOfObjectives element not found") + return model + target_objective_id = get_attrib(obj_list, "fbc:activeObjective") + target_objective = obj_list.find( + ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) + obj_direction_long = get_attrib(target_objective, "fbc:type") + obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] + + obj_query = OBJECTIVES_XPATH % target_objective_id + coefficients = {} + for sbml_objective in obj_list.findall(obj_query): + rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") + try: + objective_reaction = model.reactions.get_by_id(rxn_id) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) + try: + coefficients[objective_reaction] = get_attrib( + sbml_objective, "fbc:coefficient", type=number) + except ValueError as e: + warn(str(e)) + set_objective(model, coefficients) + model.solver.objective.direction = obj_direction + return model + + def write_sbml_model(path, legacy=True): """ Reads model from given path. From b0c6a23307f86357c3b09736f98aa4e63fbebd96 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 15:58:01 +0100 Subject: [PATCH 003/166] objectives and flux bounds reader --- cobra/io/sbmlnew.py | 204 ++++++++++++++++++++++++-------------------- 1 file changed, 110 insertions(+), 94 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 360c30529..7ce20ca3c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,19 +6,14 @@ import tempfile from warnings import warn from six import string_types +from collections import defaultdict import libsbml from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.util.solver import set_objective - -''' -try: - from optlang.symbolics import Basic -except ImportError: - class Basic: - pass -''' - +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} class CobraSBMLError(Exception): pass @@ -55,25 +50,6 @@ def read_sbml_model(filename): return None -def _get_required_attrib(sbase, attribute): - value = getattr(sbase, attribute, None) - if value is None: - msg = "required attribute '%s' not found in '%s'" % \ - (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % tag.get("name") - raise CobraSBMLError(msg) - return value - -def annotate_cobra_from_sbase(cobj, sbase): - - # TODO: implement - pass - - - # clip ids # TODO: clip(met, "M_") # clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} @@ -81,10 +57,11 @@ def annotate_cobra_from_sbase(cobj, sbase): # get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") -def _parse_sbml_into_model(doc): +def _parse_sbml_into_model(doc, number=float): """ :param doc: libsbml.SBMLDocument + 'param number: data type of stoichiometry :return: cobrapy model """ # SBML model @@ -108,7 +85,7 @@ def _parse_sbml_into_model(doc): # Species boundary_ids = set() for s in model.species: # type: libsbml.Species - sid = _get_required_attrib(s, "id") + sid = _check_required(s, s.id, "id") met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -135,69 +112,82 @@ def _parse_sbml_into_model(doc): annotate_cobra_from_sbase(gene, gp) cmodel.genes.append(gene) - - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - # Reactions reactions = [] for r in model.reactions: # type: libsbml.Reaction - rid = _get_required_attrib(r, "id") + rid = _check_required(r, r.id, "id") reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbml(reaction, sbml_reaction) + annotate_cobra_from_sbase(r, reaction) # set bounds - lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) - ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) - try: - reaction.upper_bound = bounds[ub_id] - reaction.lower_bound = bounds[lb_id] - except KeyError as e: - raise CobraSBMLError("No constant bound with id '%s'" % str(e)) - - + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + if r_fbc is None: + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + else: + # FIXME: remove code duplication in this section + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") + p_lb = model.getParameter(lb_id) + p_ub = model.getParameter(ub_id) + + if p_lb.constant and (p_lb.value is not None): + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_lb, r)) + + if p_ub.constant and (p_ub.value is not None): + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) + bounds.append(p.value) reactions.append(reaction) + # parse equation stoichiometry = defaultdict(lambda: 0) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfReactants/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] -= \ - number(species_reference.get("stoichiometry")) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfProducts/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] += \ - get_attrib(species_reference, "stoichiometry", - type=number, require=True) + for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + # FIXME: clip + stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + + for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: - if met_id in boundary_metabolites: + if met_id in boundary_ids: warn("Boundary metabolite '%s' used in reaction '%s'" % (met_id, reaction.id)) continue try: - metabolite = model.metabolites.get_by_id(met_id) + metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: warn("ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) + # set gene reaction rule + # TODO + ''' + def process_gpr(sub_xml): + """recursively convert gpr xml to a gpr string""" + if sub_xml.tag == OR_TAG: + return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) + ''' + + ''' gpr_xml = sbml_reaction.find(GPR_TAG) if gpr_xml is not None and len(gpr_xml) != 1: warn("ignoring invalid geneAssociation for " + repr(reaction)) @@ -208,38 +198,64 @@ def process_gpr(sub_xml): gpr = gpr[1:-1].strip() gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr + ''' + try: - model.add_reactions(reactions) + cmodel.add_reactions(reactions) except ValueError as e: warn(str(e)) - # objective coefficients are handled after all reactions are added - obj_list = xml_model.find(ns("fbc:listOfObjectives")) + # Objective + obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: warn("listOfObjectives element not found") - return model - target_objective_id = get_attrib(obj_list, "fbc:activeObjective") - target_objective = obj_list.find( - ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) - obj_direction_long = get_attrib(target_objective, "fbc:type") - obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] - - obj_query = OBJECTIVES_XPATH % target_objective_id - coefficients = {} - for sbml_objective in obj_list.findall(obj_query): - rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") - try: - objective_reaction = model.reactions.get_by_id(rxn_id) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) - try: - coefficients[objective_reaction] = get_attrib( - sbml_objective, "fbc:coefficient", type=number) - except ValueError as e: - warn(str(e)) - set_objective(model, coefficients) - model.solver.objective.direction = obj_direction - return model + else: + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + coefficients = {} + + for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + # FIXME: clip id + rid = flux_obj.getReaction() + try: + objective_reaction = cmodel.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rid) + try: + coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + except ValueError as e: + warn(str(e)) + set_objective(cmodel, coefficients) + cmodel.solver.objective.direction = obj_direction + + return cmodel + + +def _check_required(sbase, value, attribute): + """ Get required attribute from the SBase. + + :param sbase: + :param attribute: + :return: + """ + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % sbase.get("name") + raise CobraSBMLError(msg) + return value + + +def annotate_cobra_from_sbase(cobj, sbase): + + # TODO: implement + pass + def write_sbml_model(path, legacy=True): From 17f4e2d05116c5b9542489302df09bfa65fa8583 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 16:17:25 +0100 Subject: [PATCH 004/166] annotations parsed --- cobra/io/sbmlnew.py | 42 +++++++++++++++++++++++++++++++++++++++--- 1 file changed, 39 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 7ce20ca3c..5afec9778 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -118,7 +118,7 @@ def _parse_sbml_into_model(doc, number=float): rid = _check_required(r, r.id, "id") reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbase(r, reaction) + annotate_cobra_from_sbase(reaction, r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin @@ -252,10 +252,46 @@ def _check_required(sbase, value, attribute): def annotate_cobra_from_sbase(cobj, sbase): + """ Read annotations from SBase into dictionary. - # TODO: implement - pass + :param cobj: + :param sbase: + :return: + """ + annotation = cobj.annotation + + # SBO term + if sbase.isSetSBOTerm(): + annotation["SBO"] = sbase.getSBOTerm() + + # RDF annotation + cvterms = sbase.getCVTerms() + if cvterms is None: + return + + for cvterm in cvterms: # type: libsbml.CVTerm + # FIXME: currently only the terms, but not the qualifier + # are stored (only subset of identifiers.org parsed) + for k in range(cvterm.getNumResources()): + uri = cvterm.getResourceURI(k) + if not uri.startswith("http://identifiers.org/"): + warn("%s does not start with http://identifiers.org/" % uri) + continue + try: + provider, identifier = uri[23:].split("/", 1) + except ValueError: + warn("%s does not conform to http://identifiers.org/provider/id" + % uri) + continue + + # handle multiple by same provider (create list) + if provider in annotation: + if isinstance(annotation[provider], string_types): + annotation[provider] = [annotation[provider]] + annotation[provider].append(identifier) + else: + annotation[provider] = identifier def write_sbml_model(path, legacy=True): From d1f5728058d07a0051efef52f9f572efb881f78a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 17:07:35 +0100 Subject: [PATCH 005/166] first work on GPAs --- cobra/io/sbmlnew.py | 60 +++++++++++++++++++++++++++++++++++---------- 1 file changed, 47 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 5afec9778..45c395344 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,5 +1,14 @@ """ SBML import and export using libsbml. + + +TODO: converters +- COBRA to FBCV2 +- FBCV2 to COBRA +- FBCV1 to FBCV2 + +- SBMLIdConverter + """ from __future__ import absolute_import @@ -171,7 +180,8 @@ def _parse_sbml_into_model(doc, number=float): object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # set gene reaction rule + + # GPR rules # TODO ''' def process_gpr(sub_xml): @@ -185,25 +195,49 @@ def process_gpr(sub_xml): return clip(gene_id, "G_") else: raise Exception("unsupported tag " + sub_xml.tag) - ''' + + def process_association(association): + """ Recursively convert gpr xml to a gpr string. """ + type_code = association.getTypeCode() + if association.isFbcOr(): + association.get + + return "( " + ' or '.join(process_gpa(i) for i in gpa.getCh) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) ''' - gpr_xml = sbml_reaction.find(GPR_TAG) - if gpr_xml is not None and len(gpr_xml) != 1: - warn("ignoring invalid geneAssociation for " + repr(reaction)) - gpr_xml = None - gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' + gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation + print(gpa) + + association = None + if gpa is not None: + association = gpa.getAssociation() # type: libsbml.FbcAssociation + print(association) + print(association.getListOfAllElements()) + print(gpa.) + print(association.getListOfFbcAssociations()) + + + + # gpr = process_association(association) if association is not None else '' + # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - gpr = gpr.replace(SBML_DOT, ".") + + # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr - ''' - try: - cmodel.add_reactions(reactions) - except ValueError as e: - warn(str(e)) + try: + cmodel.add_reactions(reactions) + except ValueError as e: + warn(str(e)) # Objective obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives From 112bf52dbb7bab23ee5fe243502bc9c6339cdaa1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 19:28:25 +0100 Subject: [PATCH 006/166] small changes --- cobra/io/sbmlnew.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 45c395344..14445789d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -220,12 +220,11 @@ def process_association(association): association = gpa.getAssociation() # type: libsbml.FbcAssociation print(association) print(association.getListOfAllElements()) - print(gpa.) - print(association.getListOfFbcAssociations()) # gpr = process_association(association) if association is not None else '' + gpr = '' # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): From da34ea220ceef74b19eff412a891eb348a518005 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 11:40:43 +0100 Subject: [PATCH 007/166] starting writing sbml --- cobra/io/sbmlnew.py | 350 +++++++++++++++++++++++++++++++++++++++----- 1 file changed, 310 insertions(+), 40 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 14445789d..0e6c39f9d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -10,45 +10,101 @@ - SBMLIdConverter """ +# ------------------------------- +# TODO +# ------------------------------ +# [1] Replacing/Changing of identifiers between SBML and cobra formats +# clip ids +# clip(met, "M_") +# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} +# replace ids +# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + +# [2] Legacy format and COBRA format support +# [3] Conversion of FBCv1 to FBCv2 + + from __future__ import absolute_import -import tempfile +import os from warnings import warn from six import string_types -from collections import defaultdict +from collections import defaultdict, namedtuple import libsbml from cobra.core import Gene, Metabolite, Model, Reaction from cobra.util.solver import set_objective +try: + from lxml.etree import ( + parse, Element, SubElement, ElementTree, register_namespace, + ParseError, XPath) + + _with_lxml = True +except ImportError: + _with_lxml = False + + LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} +LOWER_BOUND = -1000 +UPPER_BOUND = 1000 +LOWER_BOUND_ID = "cobra_default_lb" +UPPER_BOUND_ID = "cobra_default_ub" +ZERO_BOUND_ID = "cobra_0_bound" + +Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) +UNITS_FLUX = ("mmol_per_gDW_per_hr", + [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), + Unit(kind='gram', scale=0, multiplier=1, exponent=-1), + Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] + ) + + class CobraSBMLError(Exception): + """ SBML error class. """ pass def read_sbml_model(filename): """ Reads model from given filename. + If the given filename ends with the suffix ''.gz'' (for example, + ''myfile.xml.gz'),' the file is assumed to be compressed in gzip + format and will be automatically decompressed upon reading. Similarly, + if the given filename ends with ''.zip'' or ''.bz2',' the file is + assumed to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be read uncompressed. Note that + if the file is in zip format but the archive contains more than one + file, only the first file in the archive will be read and the rest + ignored. + + To read a gzip/zip file, libSBML needs to be configured and linked + with the zlib library at compile time. It also needs to be linked + with the bzip2 library to read files in bzip2 format. (Both of these + are the default configurations for libSBML.) + :param filename: path to SBML file or SBML string + :param validate: validate the file on reading (additional overhead) :return: """ - - # FIXME: support file handles - # libsbml needs a file string, so write to temp file if a file handle - ''' - if hasattr(filename, "read"): - with tempfile.NamedTemporaryFile(suffix=".xml", delete=False) as outfile: - xmlfile.write(outfile, encoding="UTF-8") - filename = outfile.name - ''' - try: + if os.path.exists(filename): + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + elif isinstance(filename, string_types): + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError( + "Input format is not supported." + ) + # FIXME: check SBML parser errors - doc = libsbml.readSBML(filename) # type: libsbml.SBMLDocument - - return _parse_sbml_into_model(doc) + return _sbml_to_model(doc) except Exception: raise CobraSBMLError( @@ -56,18 +112,44 @@ def read_sbml_model(filename): "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") - return None +def write_sbml_model(cobra_model, filename, **kwargs): + """ Writes cobra model to filename. + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + :param cobra_model: + :param filename: + :param use_fbc_package: + :param kwargs: + :return: + """ -# clip ids -# TODO: clip(met, "M_") -# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} -# replace ids -# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + # TODO: legacy SBML + # if not use_fbc_package: + # if libsbml is None: + # raise ImportError("libSBML required to write non-fbc models") + # write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) + # return + # create xml + doc = _model_to_sbml(cobra_model, **kwargs) + libsbml.writeSBMLToFile(doc, filename) -def _parse_sbml_into_model(doc, number=float): - """ + +def _sbml_to_model(doc, number=float): + """ Creates cobra model from SBMLDocument. :param doc: libsbml.SBMLDocument 'param number: data type of stoichiometry @@ -213,13 +295,13 @@ def process_association(association): raise Exception("unsupported tag " + sub_xml.tag) ''' gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - print(gpa) + # print(gpa) association = None if gpa is not None: association = gpa.getAssociation() # type: libsbml.FbcAssociation - print(association) - print(association.getListOfAllElements()) + # print(association) + # print(association.getListOfAllElements()) @@ -233,10 +315,10 @@ def process_association(association): # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr - try: - cmodel.add_reactions(reactions) - except ValueError as e: - warn(str(e)) + try: + cmodel.add_reactions(reactions) + except ValueError as e: + warn(str(e)) # Objective obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives @@ -266,6 +348,204 @@ def process_association(association): return cmodel + +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_FLUX_BOUND = "SBO:0000626" + + +def _model_to_sbml(cobra_model, units=True): + """ + + :param cobra_model: + :param units: boolean, if true the FLUX_UNITS are written + :return: + """ + sbmlns = libsbml.SBMLNamespaces(3, 1) + sbmlns.addPackageNamespace("fbc", 2) + + doc = libsbml.SBMLDocument(sbmlns) + doc.setPackageRequired("fbc", False) + doc.setSBOTerm(SBO_FBA_FRAMEWORK) + model = doc.createModel() + model_fbc = model.getPlugin("fbc") + model_fbc.setStrict(True) + + # model + model.setId('{}_fba'.format(model_id)) + model.setName('{} (FBA)'.format(model_id)) + model.setSBOTerm(comp.SBO_FLUX_BALANCE_FRAMEWORK) + return doc + + + xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", + sboTerm="SBO:0000624") + set_attrib(xml, "fbc:required", "false") + xml_model = SubElement(xml, "model") + set_attrib(xml_model, "fbc:strict", "true") + if cobra_model.id is not None: + xml_model.set("id", cobra_model.id) + if cobra_model.name is not None: + xml_model.set("name", cobra_model.name) + + # if using units, add in mmol/gdw/hr + if units: + unit_def = SubElement( + SubElement(xml_model, "listOfUnitDefinitions"), + "unitDefinition", id="mmol_per_gDW_per_hr") + list_of_units = SubElement(unit_def, "listOfUnits") + SubElement(list_of_units, "unit", kind="mole", scale="-3", + multiplier="1", exponent="1") + SubElement(list_of_units, "unit", kind="gram", scale="0", + multiplier="1", exponent="-1") + SubElement(list_of_units, "unit", kind="second", scale="0", + multiplier="3600", exponent="-1") + + # create the element for the flux objective + obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) + set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") + obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) + set_attrib(obj_list_tmp, "fbc:id", "obj") + set_attrib(obj_list_tmp, "fbc:type", + SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + flux_objectives_list = SubElement(obj_list_tmp, + ns("fbc:listOfFluxObjectives")) + + # create the element for the flux bound parameters + parameter_list = SubElement(xml_model, "listOfParameters") + param_attr = {"constant": "true"} + if units: + param_attr["units"] = "mmol_per_gDW_per_hr" + # the most common bounds are the minimum, maximum, and 0 + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = -1000 + max_value = 1000 + + SubElement(parameter_list, "parameter", value=strnum(min_value), + id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value=strnum(max_value), + id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value="0", + id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + + def create_bound(reaction, bound_type): + """returns the str id of the appropriate bound for the reaction + + The bound will also be created if necessary""" + value = getattr(reaction, bound_type) + if value == min_value: + return "cobra_default_lb" + elif value == 0: + return "cobra_0_bound" + elif value == max_value: + return "cobra_default_ub" + else: + param_id = "R_" + reaction.id + "_" + bound_type + SubElement(parameter_list, "parameter", id=param_id, + value=strnum(value), sboTerm="SBO:0000625", + **param_attr) + return param_id + + # add in compartments + compartments_list = SubElement(xml_model, "listOfCompartments") + compartments = cobra_model.compartments + for compartment, name in iteritems(compartments): + SubElement(compartments_list, "compartment", id=compartment, name=name, + constant="true") + + # add in metabolites + species_list = SubElement(xml_model, "listOfSpecies") + for met in cobra_model.metabolites: + species = SubElement(species_list, "species", + id="M_" + met.id, + # Useless required SBML parameters + constant="false", + boundaryCondition="false", + hasOnlySubstanceUnits="false") + set_attrib(species, "name", met.name) + annotate_sbml_from_cobra(species, met) + set_attrib(species, "compartment", met.compartment) + set_attrib(species, "fbc:charge", met.charge) + set_attrib(species, "fbc:chemicalFormula", met.formula) + + # add in genes + if len(cobra_model.genes) > 0: + genes_list = SubElement(xml_model, GENELIST_TAG) + for gene in cobra_model.genes: + gene_id = gene.id.replace(".", SBML_DOT) + sbml_gene = SubElement(genes_list, GENE_TAG) + set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) + name = gene.name + if name is None or len(name) == 0: + name = gene.id + set_attrib(sbml_gene, "fbc:label", gene_id) + set_attrib(sbml_gene, "fbc:name", name) + annotate_sbml_from_cobra(sbml_gene, gene) + + # add in reactions + reactions_list = SubElement(xml_model, "listOfReactions") + for reaction in cobra_model.reactions: + id = "R_" + reaction.id + sbml_reaction = SubElement( + reactions_list, "reaction", + id=id, + # Useless required SBML parameters + fast="false", + reversible=str(reaction.lower_bound < 0).lower()) + set_attrib(sbml_reaction, "name", reaction.name) + annotate_sbml_from_cobra(sbml_reaction, reaction) + # add in bounds + set_attrib(sbml_reaction, "fbc:upperFluxBound", + create_bound(reaction, "upper_bound")) + set_attrib(sbml_reaction, "fbc:lowerFluxBound", + create_bound(reaction, "lower_bound")) + + # objective coefficient + if reaction.objective_coefficient != 0: + objective = SubElement(flux_objectives_list, + ns("fbc:fluxObjective")) + set_attrib(objective, "fbc:reaction", id) + set_attrib(objective, "fbc:coefficient", + strnum(reaction.objective_coefficient)) + + # stoichiometry + reactants = {} + products = {} + for metabolite, stoichiomety in iteritems(reaction._metabolites): + met_id = "M_" + metabolite.id + if stoichiomety > 0: + products[met_id] = strnum(stoichiomety) + else: + reactants[met_id] = strnum(-stoichiomety) + if len(reactants) > 0: + reactant_list = SubElement(sbml_reaction, "listOfReactants") + for met_id, stoichiomety in sorted(iteritems(reactants)): + SubElement(reactant_list, "speciesReference", species=met_id, + stoichiometry=stoichiomety, constant="true") + if len(products) > 0: + product_list = SubElement(sbml_reaction, "listOfProducts") + for met_id, stoichiomety in sorted(iteritems(products)): + SubElement(product_list, "speciesReference", species=met_id, + stoichiometry=stoichiomety, constant="true") + + # gene reaction rule + gpr = reaction.gene_reaction_rule + if gpr is not None and len(gpr) > 0: + gpr = gpr.replace(".", SBML_DOT) + gpr_xml = SubElement(sbml_reaction, GPR_TAG) + try: + parsed, _ = parse_gpr(gpr) + construct_gpr_xml(gpr_xml, parsed.body) + except Exception as e: + print("failed on '%s' in %s" % + (reaction.gene_reaction_rule, repr(reaction))) + raise e + + return xml + + def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. @@ -327,16 +607,6 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier -def write_sbml_model(path, legacy=True): - """ Reads model from given path. - - :param path: - :param legacy: write legacy format - :return: - """ - return None - - def validate_sbml_model(path): """ Validate given SBML model. From f4476959cc2035f5dbf7de484f2c075c3130cfd8 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 13:12:16 +0100 Subject: [PATCH 008/166] writing annotations --- cobra/io/sbmlnew.py | 294 +++++++++++++++++++++++++++++--------------- 1 file changed, 192 insertions(+), 102 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 0e6c39f9d..567f78253 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -20,6 +20,7 @@ # replace ids # get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + # [2] Legacy format and COBRA format support # [3] Conversion of FBCv1 to FBCv2 @@ -28,7 +29,7 @@ import os from warnings import warn -from six import string_types +from six import string_types, iteritems from collections import defaultdict, namedtuple import libsbml @@ -48,18 +49,27 @@ LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + + +# ---------------------------------------------------------- +# Defaults for writing SBML +# ---------------------------------------------------------- LOWER_BOUND = -1000 UPPER_BOUND = 1000 LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_FLUX_BOUND = "SBO:0000626" + Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), Unit(kind='gram', scale=0, multiplier=1, exponent=-1), Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] ) +# ---------------------------------------------------------- class CobraSBMLError(Exception): @@ -116,6 +126,9 @@ def read_sbml_model(filename): def write_sbml_model(cobra_model, filename, **kwargs): """ Writes cobra model to filename. + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + If the given filename ends with the suffix ".gz" (for example, "myfile.xml.gz"), libSBML assumes the caller wants the file to be written compressed in gzip format. Similarly, if the given filename @@ -348,11 +361,6 @@ def process_association(association): return cmodel - -SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_FLUX_BOUND = "SBO:0000626" - - def _model_to_sbml(cobra_model, units=True): """ @@ -363,109 +371,48 @@ def _model_to_sbml(cobra_model, units=True): sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) - doc = libsbml.SBMLDocument(sbmlns) + doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) - model = doc.createModel() - model_fbc = model.getPlugin("fbc") + model = doc.createModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin model_fbc.setStrict(True) - # model - model.setId('{}_fba'.format(model_id)) - model.setName('{} (FBA)'.format(model_id)) - model.setSBOTerm(comp.SBO_FLUX_BALANCE_FRAMEWORK) - return doc - - - xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", - sboTerm="SBO:0000624") - set_attrib(xml, "fbc:required", "false") - xml_model = SubElement(xml, "model") - set_attrib(xml_model, "fbc:strict", "true") if cobra_model.id is not None: - xml_model.set("id", cobra_model.id) + model.set("id", cobra_model.id) if cobra_model.name is not None: - xml_model.set("name", cobra_model.name) + model.set("name", cobra_model.name) - # if using units, add in mmol/gdw/hr + # Units if units: - unit_def = SubElement( - SubElement(xml_model, "listOfUnitDefinitions"), - "unitDefinition", id="mmol_per_gDW_per_hr") - list_of_units = SubElement(unit_def, "listOfUnits") - SubElement(list_of_units, "unit", kind="mole", scale="-3", - multiplier="1", exponent="1") - SubElement(list_of_units, "unit", kind="gram", scale="0", - multiplier="1", exponent="-1") - SubElement(list_of_units, "unit", kind="second", scale="0", - multiplier="3600", exponent="-1") - - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = -1000 - max_value = 1000 - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + unit_def = model.createUnitDefinition() # type: libsbml.UnitDefinition + unit_def.setId(UNITS_FLUX[0]) + for u in UNITS_FLUX[1]: + unit = unit_def.createUnit() # type: libsbml.Unit + unit.setKind(u.kind) + unit.setExponent(u.exponent) + unit.setScale(u.scale) + unit.setMultiplier(u.multiplier) - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction + # Compartments + for cid, name in iteritems(cobra_model.compartments): + c = model.createCompartment() # type: libsbml.Compartment + c.setId(cid) + c.setName(name) + c.setConstant(True) - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id + # Species + for met in cobra_model.metabolites: - # add in compartments - compartments_list = SubElement(xml_model, "listOfCompartments") - compartments = cobra_model.compartments - for compartment, name in iteritems(compartments): - SubElement(compartments_list, "compartment", id=compartment, name=name, - constant="true") - # add in metabolites - species_list = SubElement(xml_model, "listOfSpecies") - for met in cobra_model.metabolites: - species = SubElement(species_list, "species", - id="M_" + met.id, - # Useless required SBML parameters - constant="false", - boundaryCondition="false", - hasOnlySubstanceUnits="false") - set_attrib(species, "name", met.name) + s = model.createSpecies() # type: libsbml.Species + s.setId(met.id) # FIXME: id replacement + s.setConstant(True) + s.setBoundaryCondition(True) + s.setHasOnlySubstanceUnits(False) + s.unsetName(met.name) annotate_sbml_from_cobra(species, met) + set_attrib(species, "compartment", met.compartment) set_attrib(species, "fbc:charge", met.charge) set_attrib(species, "fbc:chemicalFormula", met.formula) @@ -543,9 +490,62 @@ def create_bound(reaction, bound_type): (reaction.gene_reaction_rule, repr(reaction))) raise e + + ''' + # create the element for the flux objective + obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) + set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") + obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) + set_attrib(obj_list_tmp, "fbc:id", "obj") + set_attrib(obj_list_tmp, "fbc:type", + SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + flux_objectives_list = SubElement(obj_list_tmp, + ns("fbc:listOfFluxObjectives")) + + # create the element for the flux bound parameters + parameter_list = SubElement(xml_model, "listOfParameters") + param_attr = {"constant": "true"} + if units: + param_attr["units"] = "mmol_per_gDW_per_hr" + # the most common bounds are the minimum, maximum, and 0 + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = -1000 + max_value = 1000 + + SubElement(parameter_list, "parameter", value=strnum(min_value), + id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value=strnum(max_value), + id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value="0", + id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + + def create_bound(reaction, bound_type): + """returns the str id of the appropriate bound for the reaction + + The bound will also be created if necessary""" + value = getattr(reaction, bound_type) + if value == min_value: + return "cobra_default_lb" + elif value == 0: + return "cobra_0_bound" + elif value == max_value: + return "cobra_default_ub" + else: + param_id = "R_" + reaction.id + "_" + bound_type + SubElement(parameter_list, "parameter", id=param_id, + value=strnum(value), sboTerm="SBO:0000625", + **param_attr) + return param_id + ''' + + return xml + def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. @@ -564,6 +564,48 @@ def _check_required(sbase, value, attribute): return value +# ---------------------- +# Annotations +# ---------------------- +# FIXME: currently only the terms, but not the qualifier are parsed +# FIXME: migration to https, both should be supported +# (better parsing of collection & id via regular expression) + +URL_IDENTIFIERS = "http://identifiers.org/" + +QualifierType = { + 0: "MODEL_QUALIFIER", + 1: "BIOLOGICAL_QUALIFIER", + 2: "UNKNOWN_QUALIFIER" +} + +ModelQualifierType = { + 0: "BQM_IS", + 1: "BQM_IS_DESCRIBED_BY", + 2: "BQM_IS_DERIVED_FROM", + 3: "BQM_IS_INSTANCE_OF", + 4: "BQM_HAS_INSTANCE", + 5: "BQM_UNKNOWN", +} + +BiologicalQualifierType = { + 0: "BQB_IS", + 1: "BQB_HAS_PART", + 2: "BQB_IS_PART_OF", + 3: "BQB_IS_VERSION_OF", + 4: "BQB_HAS_VERSION", + 5: "BQB_IS_HOMOLOG_TO", + 6: "BQB_IS_DESCRIBED_BY", + 7: "BQB_IS_ENCODED_BY", + 8: "BQB_ENCODES", + 9: "BQB_OCCURS_IN", + 10: "BQB_HAS_PROPERTY", + 11: "BQB_IS_PROPERTY_OF", + 12: "BQB_HAS_TAXON", + 13: "BQB_UNKNOWN", +} + + def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -578,23 +620,20 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation["SBO"] = sbase.getSBOTerm() # RDF annotation - cvterms = sbase.getCVTerms() if cvterms is None: return for cvterm in cvterms: # type: libsbml.CVTerm - # FIXME: currently only the terms, but not the qualifier - # are stored (only subset of identifiers.org parsed) for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - if not uri.startswith("http://identifiers.org/"): - warn("%s does not start with http://identifiers.org/" % uri) + if not uri.startswith(URL_IDENTIFIERS): + warn("%s does not start with %s" % (uri, URL_IDENTIFIERS)) continue try: provider, identifier = uri[23:].split("/", 1) except ValueError: - warn("%s does not conform to http://identifiers.org/provider/id" + warn("%s does not conform to http://identifiers.org/collection/id" % uri) continue @@ -607,6 +646,57 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier +def annotate_sbase_from_cobra(sbase, cobj): + """ Set cobra annotations on SBase into. + + :param sbase: + :param cobj: cobra object + + :return: + """ + if len(cobj.annotation) == 0: + return + + sbase.setMetaId("meta_{}".format(sbase.id)) + for provider, identifiers in sorted(iteritems(cobj.annotation)): + if provider == "SBO": + sbase.setSBOTerm(identifiers) + else: + if isinstance(identifiers, string_types): + identifiers = (identifiers,) + + for identifier in identifiers: + _add_cv_to_sbase(sbase, qualifier="BQB_IS", + resource="%s/%s/%s" % (URL_IDENTIFIERS, provider, identifier)) + + +def _add_cv_to_sbase(sbase, qualifier, resource): + """ Adds RDF information to given element. + + :param sbase: + :param qualifier: + :param resource: + :return: + """ + cv = libsbml.CVTerm() + + # set correct type of qualifier + if qualifier.startswith('BQB'): + cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) + cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) + elif qualifier.startswith('BQM'): + cv.setQualifierType(libsbml.MODEL_QUALIFIER) + cv.setModelQualifierType(libsbml.__dict__.get(qualifier)) + else: + raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) + + cv.addResource(resource) + success = sbase.addCVTerm(cv) + + if success != 0: + warn("CV could not be written: " + libsbml.OperationReturnValue_toString(success)) + + def validate_sbml_model(path): """ Validate given SBML model. From daa5913a679502516a943fd63c925600554c2561 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 15:37:03 +0100 Subject: [PATCH 009/166] writing bounds --- cobra/io/sbmlnew.py | 174 +++++++++++++++++++++++--------------------- 1 file changed, 90 insertions(+), 84 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 567f78253..0d9aad3d8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -61,7 +61,8 @@ ZERO_BOUND_ID = "cobra_0_bound" SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_FLUX_BOUND = "SBO:0000626" +SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" +SBO_FLUX_BOUND = "SBO:0000625" Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", @@ -394,6 +395,51 @@ def _model_to_sbml(cobra_model, units=True): unit.setScale(u.scale) unit.setMultiplier(u.multiplier) + # Flux bounds + def _create_bound(model, reaction, bound_type): + """ Creates bound parameter. + + :param model: SBML model + :param reaction: cobra reaction + :param bound_type: + :return: parameter id of bound + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + pid = reaction.id + "_" + bound_type # FIXME: R_ prefix + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) + return pid + + def _create_parameter(model, pid, value, sbo=None, constant=True): + """ Create parameter in SBML model. """ + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(UNITS_FLUX) + + # minimum and maximum from model + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = LOWER_BOUND + max_value = UPPER_BOUND + + _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) + _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) + _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND, units = units) + # Compartments for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment @@ -403,59 +449,48 @@ def _model_to_sbml(cobra_model, units=True): # Species for met in cobra_model.metabolites: - - s = model.createSpecies() # type: libsbml.Species - s.setId(met.id) # FIXME: id replacement + mid = met.id + s.setId(mid) # FIXME: id replacement (R_prefix) s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) s.unsetName(met.name) - annotate_sbml_from_cobra(species, met) - - set_attrib(species, "compartment", met.compartment) - set_attrib(species, "fbc:charge", met.charge) - set_attrib(species, "fbc:chemicalFormula", met.formula) - - # add in genes - if len(cobra_model.genes) > 0: - genes_list = SubElement(xml_model, GENELIST_TAG) - for gene in cobra_model.genes: - gene_id = gene.id.replace(".", SBML_DOT) - sbml_gene = SubElement(genes_list, GENE_TAG) - set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) - name = gene.name - if name is None or len(name) == 0: - name = gene.id - set_attrib(sbml_gene, "fbc:label", gene_id) - set_attrib(sbml_gene, "fbc:name", name) - annotate_sbml_from_cobra(sbml_gene, gene) + s.setCompartment(met.compartment) + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + s_fbc.setCharge(met.charge) + s_fbc.setChemicalFormula(met.formula) + + annotate_sbase_from_cobra(species, met) + + # Genes + for gene in cobra_model.genes: + gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct + gid = gene.id # FIXME: id replacement (SBML_DOT, G_ prefix) + gp.setId(gid) + gname = gene.name + if gname is None or len(gname) == 0: + gname = gid + gp.setName(gname) + gp.setLabel(gid) + + annotate_sbase_from_cobra(gp, gene) # add in reactions - reactions_list = SubElement(xml_model, "listOfReactions") for reaction in cobra_model.reactions: - id = "R_" + reaction.id - sbml_reaction = SubElement( - reactions_list, "reaction", - id=id, - # Useless required SBML parameters - fast="false", - reversible=str(reaction.lower_bound < 0).lower()) - set_attrib(sbml_reaction, "name", reaction.name) - annotate_sbml_from_cobra(sbml_reaction, reaction) - # add in bounds - set_attrib(sbml_reaction, "fbc:upperFluxBound", - create_bound(reaction, "upper_bound")) - set_attrib(sbml_reaction, "fbc:lowerFluxBound", - create_bound(reaction, "lower_bound")) + rid = reaction.id # FIXME: id replacement (R_prefix) + r = model.createReaction() # type: libsbml.Reaction + r.setId(rid) + r.setName(reaction.name) + r.setFast(False) + r.setReversible((reaction.lower_bound < 0)) + + annotate_sbase_from_cobra(r, reaction) + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - # objective coefficient - if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) # stoichiometry reactants = {} @@ -477,6 +512,7 @@ def _model_to_sbml(cobra_model, units=True): SubElement(product_list, "speciesReference", species=met_id, stoichiometry=stoichiomety, constant="true") + ''' # gene reaction rule gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: @@ -489,6 +525,15 @@ def _model_to_sbml(cobra_model, units=True): print("failed on '%s' in %s" % (reaction.gene_reaction_rule, repr(reaction))) raise e + ''' + + # objective coefficient + if reaction.objective_coefficient != 0: + objective = SubElement(flux_objectives_list, + ns("fbc:fluxObjective")) + set_attrib(objective, "fbc:reaction", id) + set_attrib(objective, "fbc:coefficient", + strnum(reaction.objective_coefficient)) ''' @@ -502,50 +547,11 @@ def _model_to_sbml(cobra_model, units=True): flux_objectives_list = SubElement(obj_list_tmp, ns("fbc:listOfFluxObjectives")) - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = -1000 - max_value = 1000 - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) - - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction - - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id ''' - return xml - def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. From bd099445cc446dc3d027a4536e89d96bba8ceff5 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 16:38:04 +0100 Subject: [PATCH 010/166] write objective functions --- cobra/io/sbmlnew.py | 93 ++++++++++++++++++--------------------------- 1 file changed, 37 insertions(+), 56 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 0d9aad3d8..9566ff59b 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -49,8 +49,6 @@ LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - - # ---------------------------------------------------------- # Defaults for writing SBML # ---------------------------------------------------------- @@ -77,6 +75,8 @@ class CobraSBMLError(Exception): """ SBML error class. """ pass +# TODO: check + def read_sbml_model(filename): """ Reads model from given filename. @@ -190,7 +190,7 @@ def _sbml_to_model(doc, number=float): # Species boundary_ids = set() for s in model.species: # type: libsbml.Species - sid = _check_required(s, s.id, "id") + sid = _check_required(s, s.id, "id") # FIXME: S_ prefix (clip) met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -210,7 +210,8 @@ def _sbml_to_model(doc, number=float): # Genes for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gene = Gene(gp.id) + gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gene = Gene(gid) gene.name = gp.name if gene.name is None: gene.name = gp.get @@ -220,7 +221,7 @@ def _sbml_to_model(doc, number=float): # Reactions reactions = [] for r in model.reactions: # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") + rid = _check_required(r, r.id, "id") # FIXME: R_ prefix (clip) reaction = Reaction(rid) reaction.name = r.name annotate_cobra_from_sbase(reaction, r) @@ -252,8 +253,7 @@ def _sbml_to_model(doc, number=float): # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - # FIXME: clip + sid = sref.getSpecies() # FIXME: M_ prefix (clip) stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference @@ -317,8 +317,6 @@ def process_association(association): # print(association) # print(association.getListOfAllElements()) - - # gpr = process_association(association) if association is not None else '' gpr = '' @@ -346,8 +344,7 @@ def process_association(association): coefficients = {} for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - # FIXME: clip id - rid = flux_obj.getReaction() + rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: @@ -436,9 +433,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): min_value = LOWER_BOUND max_value = UPPER_BOUND - _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) - _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) - _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND, units = units) + _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments for cid, name in iteritems(cobra_model.compartments): @@ -476,7 +473,13 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): annotate_sbase_from_cobra(gp, gene) - # add in reactions + # Objective + objective = model_fbc.createObjective() # type: libsbml.Objective + objective.setId("obj") + objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + model_fbc.setActiveObjectiveId("obj") + + # Reactions for reaction in cobra_model.reactions: rid = reaction.id # FIXME: id replacement (R_prefix) r = model.createReaction() # type: libsbml.Reaction @@ -486,31 +489,25 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r.setReversible((reaction.lower_bound < 0)) annotate_sbase_from_cobra(r, reaction) - # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - # stoichiometry - reactants = {} - products = {} for metabolite, stoichiomety in iteritems(reaction._metabolites): - met_id = "M_" + metabolite.id - if stoichiomety > 0: - products[met_id] = strnum(stoichiomety) + sid = metabolite.id # FIXME: id replacement (M_ prefix) + if stoichiomety < 0: + sref = r.createReactant() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(-stoichiomety) + sref.setConstant(True) else: - reactants[met_id] = strnum(-stoichiomety) - if len(reactants) > 0: - reactant_list = SubElement(sbml_reaction, "listOfReactants") - for met_id, stoichiomety in sorted(iteritems(reactants)): - SubElement(reactant_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - if len(products) > 0: - product_list = SubElement(sbml_reaction, "listOfProducts") - for met_id, stoichiomety in sorted(iteritems(products)): - SubElement(product_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") + sref = r.createProduct() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(stoichiomety) + sref.setConstant(True) + + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) ''' # gene reaction rule @@ -529,25 +526,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # objective coefficient if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) - - - ''' - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - ''' + flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective + flux_obj.setReaction(rid) + flux_obj.setCoefficient(reaction.objective_coefficient) return xml @@ -623,7 +604,7 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - annotation["SBO"] = sbase.getSBOTerm() + annotation["sbo"] = sbase.getSBOTerm() # RDF annotation cvterms = sbase.getCVTerms() From 40bb73855ef0c0f6cc32aeb1088a7678cc7c52be Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 18:24:17 +0100 Subject: [PATCH 011/166] validation --- cobra/io/sbmlnew.py | 199 ++++++++++++++++++++++++++++++++------------ 1 file changed, 144 insertions(+), 55 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9566ff59b..92fcd6b62 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -28,13 +28,14 @@ from __future__ import absolute_import import os -from warnings import warn +from warnings import catch_warnings, simplefilter, warn from six import string_types, iteritems from collections import defaultdict, namedtuple import libsbml from cobra.core import Gene, Metabolite, Model, Reaction from cobra.util.solver import set_objective +from cobra.manipulation.validate import check_metabolite_compartment_formula try: from lxml.etree import ( @@ -64,9 +65,9 @@ Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", - [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), - Unit(kind='gram', scale=0, multiplier=1, exponent=-1), - Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] + [Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) # ---------------------------------------------------------- @@ -75,8 +76,6 @@ class CobraSBMLError(Exception): """ SBML error class. """ pass -# TODO: check - def read_sbml_model(filename): """ Reads model from given filename. @@ -101,22 +100,8 @@ def read_sbml_model(filename): :return: """ try: - if os.path.exists(filename): - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument - elif isinstance(filename, string_types): - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) - elif hasattr(filename, "read"): - # File handle - doc = libsbml.readSBMLFromString(filename.read()) - else: - raise CobraSBMLError( - "Input format is not supported." - ) - # FIXME: check SBML parser errors - + doc = _get_doc_from_filename(filename) return _sbml_to_model(doc) - except Exception: raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " @@ -124,6 +109,24 @@ def read_sbml_model(filename): "or using the online validator at http://sbml.org/validator") +def _get_doc_from_filename(filename): + """ SBMLDocument from given filename. + + :param filename: + :return: + """ + if os.path.exists(filename): + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + elif isinstance(filename, string_types): + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError("Input format is not supported.") + return doc + def write_sbml_model(cobra_model, filename, **kwargs): """ Writes cobra model to filename. @@ -170,8 +173,9 @@ def _sbml_to_model(doc, number=float): :return: cobrapy model """ # SBML model - doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: @@ -377,16 +381,16 @@ def _model_to_sbml(cobra_model, units=True): model_fbc.setStrict(True) if cobra_model.id is not None: - model.set("id", cobra_model.id) + model.setId(cobra_model.id) if cobra_model.name is not None: - model.set("name", cobra_model.name) + model.setName(cobra_model.name) # Units if units: - unit_def = model.createUnitDefinition() # type: libsbml.UnitDefinition - unit_def.setId(UNITS_FLUX[0]) + flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: - unit = unit_def.createUnit() # type: libsbml.Unit + unit = flux_udef.createUnit() # type: libsbml.Unit unit.setKind(u.kind) unit.setExponent(u.exponent) unit.setScale(u.scale) @@ -423,7 +427,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if sbo: p.setSBOTerm(sbo) if units: - p.setUnits(UNITS_FLUX) + p.setUnits(flux_udef.getId()) # minimum and maximum from model if len(cobra_model.reactions) > 0: @@ -452,13 +456,15 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) - s.unsetName(met.name) + s.setName(met.name) s.setCompartment(met.compartment) s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - s_fbc.setCharge(met.charge) - s_fbc.setChemicalFormula(met.formula) + if met.charge is not None: + s_fbc.setCharge(met.charge) + if met.formula is not None: + s_fbc.setChemicalFormula(met.formula) - annotate_sbase_from_cobra(species, met) + annotate_sbase_from_cobra(s, met) # Genes for gene in cobra_model.genes: @@ -509,20 +515,14 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - ''' - # gene reaction rule + # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - gpr = gpr.replace(".", SBML_DOT) - gpr_xml = SubElement(sbml_reaction, GPR_TAG) - try: - parsed, _ = parse_gpr(gpr) - construct_gpr_xml(gpr_xml, parsed.body) - except Exception as e: - print("failed on '%s' in %s" % - (reaction.gene_reaction_rule, repr(reaction))) - raise e - ''' + gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation + # This is a helper method that allows a user to set the + # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and + # have the method work out the correct XML structure. + gpa.setAssociation(gpr) # objective coefficient if reaction.objective_coefficient != 0: @@ -530,7 +530,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) - return xml + return doc def _check_required(sbase, value, attribute): @@ -665,9 +665,8 @@ def _add_cv_to_sbase(sbase, qualifier, resource): :param resource: :return: """ - cv = libsbml.CVTerm() + cv = libsbml.CVTerm() # type: libsbml.CVTerm - # set correct type of qualifier if qualifier.startswith('BQB'): cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) @@ -678,16 +677,106 @@ def _add_cv_to_sbase(sbase, qualifier, resource): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource(resource) - success = sbase.addCVTerm(cv) - - if success != 0: - warn("CV could not be written: " + libsbml.OperationReturnValue_toString(success)) + sbase.addCVTerm(cv) + + +def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, + check_units_consistency=False, + check_modeling_practice=False): + """Returns the model along with a list of errors. + + Parameters + ---------- + filename : str + The filename of the SBML model to be validated. + check_model: bool, optional + Whether to also check some basic model properties such as reaction + boundaries and compartment formulas. + + Returns + ------- + model : :class:`~cobra.core.Model.Model` object + The cobra model if the file could be read succesfully or None + otherwise. + errors : dict + Warnings and errors grouped by their respective types. + + Raises + ------ + CobraSBMLError + If the file is not a valid SBML Level 3 file with FBC. + """ + errors = {k: [] for k in ("validator", "warnings", "other", "SBML errors", + "SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING")} -def validate_sbml_model(path): - """ Validate given SBML model. + def err(err_msg, group="validator"): + errors[group].append(err_msg) - :param path: + # make sure there is exactly one model + doc = _get_doc_from_filename(filename) + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + + if use_libsbml: + # set the unit checking, similar for the other settings + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) + + # validate the document + if internalConsistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + err(error_string(e), "SBML_FATAL") + elif sev == libsbml.LIBSBML_SEV_ERROR: + err(error_string(e), "SBML_ERROR") + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + err(error_string(e), "SBML_SCHEMA_ERROR") + elif sev == libsbml.LIBSBML_SEV_WARNING: + err(error_string(e), "SBML_WARNING") + + # ensure can be made into model + # all warnings generated while loading will be logged as errors + with catch_warnings(record=True) as warning_list: + simplefilter("always") + try: + model = _sbml_to_model(doc) + except CobraSBMLError as e: + err(str(e), "SBML errors") + return None, errors + except Exception as e: + err(str(e), "other") + return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) + + if check_model: + errors["validator"].extend(check_metabolite_compartment_formula(model)) + + return model, errors + + +def error_string(error, k=None): + """ String representation of SBMLError. + + :param error: :return: """ - assert 0 == 1 \ No newline at end of file + package = error.getPackage() + if package == '': + package = 'core' + + error_str = 'E{}: {} ({}, L{}, {}) \n' \ + '{}\n' \ + '[{}] {}\n' \ + '{}\n'.format( + k, error.getCategoryAsString(), package, error.getLine(), 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) + return error_str \ No newline at end of file From ef55d12fe4913a86cc65840a5434912e28ae5e73 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 18:46:49 +0100 Subject: [PATCH 012/166] minor changes --- cobra/io/sbmlnew.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 92fcd6b62..f6ae60534 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -512,6 +512,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) @@ -680,6 +681,9 @@ def _add_cv_to_sbase(sbase, qualifier, resource): sbase.addCVTerm(cv) +# ----------------------------------- +# Validation +# ----------------------------------- def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, check_units_consistency=False, check_modeling_practice=False): @@ -706,9 +710,11 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=Fa CobraSBMLError If the file is not a valid SBML Level 3 file with FBC. """ - - errors = {k: [] for k in ("validator", "warnings", "other", "SBML errors", - "SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING")} + # store errors + errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} + if use_libsbml: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING"]: + errors[key] = [] def err(err_msg, group="validator"): errors[group].append(err_msg) From 03e8154fdf0ef20ce1abc63e01d8174afa4b92ec Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:16:25 +0100 Subject: [PATCH 013/166] parsing of cobra format --- cobra/io/sbmlnew.py | 157 ++++++++++++++++++++++++++++---------------- 1 file changed, 99 insertions(+), 58 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f6ae60534..2db82ba0a 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -28,6 +28,7 @@ from __future__ import absolute_import import os +import re from warnings import catch_warnings, simplefilter, warn from six import string_types, iteritems from collections import defaultdict, namedtuple @@ -37,14 +38,7 @@ from cobra.util.solver import set_objective from cobra.manipulation.validate import check_metabolite_compartment_formula -try: - from lxml.etree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError, XPath) - - _with_lxml = True -except ImportError: - _with_lxml = False +from .sbml import write_cobra_model_to_sbml_file as write_sbml2 LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} @@ -127,7 +121,8 @@ def _get_doc_from_filename(filename): raise CobraSBMLError("Input format is not supported.") return doc -def write_sbml_model(cobra_model, filename, **kwargs): + +def write_sbml_model(cobra_model, filename, use_fbc_package, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -152,13 +147,9 @@ def write_sbml_model(cobra_model, filename, **kwargs): :param kwargs: :return: """ - - # TODO: legacy SBML - # if not use_fbc_package: - # if libsbml is None: - # raise ImportError("libSBML required to write non-fbc models") - # write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - # return + if not use_fbc_package: + # legacy cobra without fbc + write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml doc = _model_to_sbml(cobra_model, **kwargs) @@ -198,10 +189,21 @@ def _sbml_to_model(doc, number=float): met = Metabolite(sid) met.name = s.name met.compartment = s.compartment + + # parse notes in notes dictionary + notes = s.getNotesString() + if notes and len(notes) > 0: + met.notes = _parse_notes(notes) + s_fbc = s.getPlugin("fbc") if s_fbc: met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() + else: + if 'CHARGE' in met.notes: + met.charge = met.notes['CHARGE'] + if 'FORMULA' in met.notes: + met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model @@ -213,14 +215,15 @@ def _sbml_to_model(doc, number=float): cmodel.add_metabolites([met]) # Genes - for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gid = gp.id # FIXME: G_ prefix (clip), DOT replacements - gene = Gene(gid) - gene.name = gp.name - if gene.name is None: - gene.name = gp.get - annotate_cobra_from_sbase(gene, gp) - cmodel.genes.append(gene) + if model_fbc: + for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gene = Gene(gid) + gene.name = gp.name + if gene.name is None: + gene.name = gp.get + annotate_cobra_from_sbase(gene, gp) + cmodel.genes.append(gene) # Reactions reactions = [] @@ -230,11 +233,15 @@ def _sbml_to_model(doc, number=float): reaction.name = r.name annotate_cobra_from_sbase(reaction, r) + # parse notes in notes dictionary + notes = r.getNotesString() + if notes and len(notes) > 0: + reaction.notes = _parse_notes(notes) + # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - if r_fbc is None: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - else: + if r_fbc: + # information in fbc # FIXME: remove code duplication in this section lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") @@ -252,6 +259,24 @@ def _sbml_to_model(doc, number=float): raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) bounds.append(p.value) + elif r.isSetKineticLaw(): + # sometime information encoded in kinetic laws + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_lb = klaw.getParameter("LOWER_BOUND") + if p_lb: + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + p_ub = klaw.getParameter("UPPER_BOUND") + if p_ub: + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + warn("Bounds encoded in KineticLaw for '%s" % r) + else: + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + + reactions.append(reaction) # parse equation @@ -312,17 +337,22 @@ def process_association(association): else: raise Exception("unsupported tag " + sub_xml.tag) ''' - gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - # print(gpa) + if r_fbc: + gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - association = None - if gpa is not None: - association = gpa.getAssociation() # type: libsbml.FbcAssociation - # print(association) - # print(association.getListOfAllElements()) + # print(gpa) - # gpr = process_association(association) if association is not None else '' - gpr = '' + association = None + if gpa is not None: + association = gpa.getAssociation() # type: libsbml.FbcAssociation + # print(association) + # print(association.getListOfAllElements()) + + # gpr = process_association(association) if association is not None else '' + gpr = '' + else: + # fallback to notes information + gpr = reaction.notes.get('GENE_ASSOCIATION', '') # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -337,28 +367,29 @@ def process_association(association): warn(str(e)) # Objective - obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives - if obj_list is None: - warn("listOfObjectives element not found") - else: - obj_id = obj_list.getActiveObjective() - obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective - obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - - coefficients = {} - - for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) - try: - objective_reaction = cmodel.reactions.get_by_id(rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rid) - try: - coefficients[objective_reaction] = number(flux_obj.getCoefficient()) - except ValueError as e: - warn(str(e)) - set_objective(cmodel, coefficients) - cmodel.solver.objective.direction = obj_direction + if model_fbc: + obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives + if obj_list is None: + warn("listOfObjectives element not found") + else: + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + coefficients = {} + + for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) + try: + objective_reaction = cmodel.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rid) + try: + coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + except ValueError as e: + warn(str(e)) + set_objective(cmodel, coefficients) + cmodel.solver.objective.direction = obj_direction return cmodel @@ -552,6 +583,16 @@ def _check_required(sbase, value, attribute): return value +def _parse_notes(notes): + """ Creates dictionary of notes. + + :param notes: + :return: + """ + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + return {k.strip(): v.strip() for (k, v) in matches} + # ---------------------- # Annotations # ---------------------- From b40204487fbe3792f629bf8093fa32bb90a9df66 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:28:00 +0100 Subject: [PATCH 014/166] fixing sboterms --- cobra/io/sbmlnew.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 2db82ba0a..3057cd568 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -122,7 +122,7 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -646,7 +646,8 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - annotation["sbo"] = sbase.getSBOTerm() + # FIXME: this should be lower collection, i.e. sbo + annotation["SBO"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() @@ -689,6 +690,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId("meta_{}".format(sbase.id)) for provider, identifiers in sorted(iteritems(cobj.annotation)): if provider == "SBO": + # FIXME: this should be lower collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): From eb0f83d1f04e81f2f69453ecc05cf2cab67d05c9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:34:36 +0100 Subject: [PATCH 015/166] minor changes --- cobra/io/sbmlnew.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 3057cd568..e9d0c0560 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -175,6 +175,9 @@ def _sbml_to_model(doc, number=float): if not model_fbc.isSetStrict(): warn('Loading SBML model without fbc:strict="true"') + # TODO: convert fbc-v1 to fbc-v2git + + # Model cmodel = Model(model.id) cmodel.name = model.name From b97214cb5639ea25bed9cd2c9aa5d054634aac1f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 11:37:47 +0200 Subject: [PATCH 016/166] handling legacy fbc, and consistency checks --- cobra/io/sbmlnew.py | 36 +++++++++++++++++++++++++++++++++--- 1 file changed, 33 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e9d0c0560..c97a56805 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -89,6 +89,13 @@ def read_sbml_model(filename): with the bzip2 library to read files in bzip2 format. (Both of these are the default configurations for libSBML.) + This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models + are converted to FBC-v2 models before reading. + + The parser tries to fall back to information in notes dictionaries + if information is not available in the FBC packages, e.g., + CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. + :param filename: path to SBML file or SBML string :param validate: validate the file on reading (additional overhead) :return: @@ -119,6 +126,16 @@ def _get_doc_from_filename(filename): doc = libsbml.readSBMLFromString(filename.read()) else: raise CobraSBMLError("Input format is not supported.") + + # check core consistency + doc.checkInternalConsistency() + for k in range(doc.getNumErrors()): + e = doc.getError(k) # type: libsbml.SBMLError + if e.getSeverity() in [libsbml.LIBSBML_SEV_FATAL, + libsbml.LIBSBML_SEV_ERROR, + libsbml.LIBSBML_SEV_SCHEMA_ERROR]: + raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) + return doc @@ -175,8 +192,17 @@ def _sbml_to_model(doc, number=float): if not model_fbc.isSetStrict(): warn('Loading SBML model without fbc:strict="true"') - # TODO: convert fbc-v1 to fbc-v2git - + # fbc-v1 (legacy) + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + fbc_version = doc_fbc.getVersion() + if fbc_version == 1: + warn("Loading SBML with fbc-v1 (use fbc-v2 to encode models)") + conversion_properties = libsbml.ConversionProperties() + conversion_properties.addOption( + "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") + result = doc.convert(conversion_properties) + if result != libsbml.LIBSBML_OPERATION_SUCCESS: + raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model cmodel = Model(model.id) @@ -204,7 +230,11 @@ def _sbml_to_model(doc, number=float): met.formula = s_fbc.getChemicalFormula() else: if 'CHARGE' in met.notes: - met.charge = met.notes['CHARGE'] + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass if 'FORMULA' in met.notes: met.formula = met.notes['FORMULA'] From 15b913144054c04757cecebdc1ca0106be90a2ec Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 13:20:53 +0200 Subject: [PATCH 017/166] id replacements --- cobra/io/sbmlnew.py | 154 +++++++++++++++++++++++++++++--------------- 1 file changed, 102 insertions(+), 52 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c97a56805..d3f13905f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,29 +1,6 @@ """ SBML import and export using libsbml. - - -TODO: converters -- COBRA to FBCV2 -- FBCV2 to COBRA -- FBCV1 to FBCV2 - -- SBMLIdConverter - """ -# ------------------------------- -# TODO -# ------------------------------ -# [1] Replacing/Changing of identifiers between SBML and cobra formats -# clip ids -# clip(met, "M_") -# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} -# replace ids -# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") - - -# [2] Legacy format and COBRA format support -# [3] Conversion of FBCv1 to FBCv2 - from __future__ import absolute_import @@ -40,6 +17,9 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 +class CobraSBMLError(Exception): + """ SBML error class. """ + pass LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -63,15 +43,54 @@ Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) -# ---------------------------------------------------------- - - -class CobraSBMLError(Exception): - """ SBML error class. """ - pass +# ---------------------------------------------------------- +# Handle id replacements +# ---------------------------------------------------------- +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" + +SBML_DOT = "__SBML_DOT__" + +def _clip(s, prefix): + """ Clips a prefix from the beginning of a string if it exists. """ + return s[len(prefix):] if s.startswith(prefix) else s + +def _f_gene(s, prefix="G_"): + s = s.replace(SBML_DOT, ".") + return _clip(s, prefix) + +def _f_gene_rev(s, prefix="G_"): + s = s.replace(".", SBML_DOT) + return prefix + s + +def _f_specie(s, prefix="M_"): + return _clip(s, prefix) + +def _f_specie_rev(s, prefix="M_"): + return prefix + s + +def _f_reaction(s, prefix="R_"): + return _clip(s, prefix) + +def _f_reaction_rev(s, prefix="R_"): + return prefix + s + +F_REPLACE = { + F_GENE: _f_gene, + F_GENE_REV: _f_gene_rev, + F_SPECIE: _f_specie, + F_SPECIE_REV: _f_specie_rev, + F_REACTION: _f_reaction, + F_REACTION_REV: _f_reaction_rev, +} +# ---------------------------------------------------------- -def read_sbml_model(filename): +def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ Reads model from given filename. If the given filename ends with the suffix ''.gz'' (for example, @@ -97,12 +116,14 @@ def read_sbml_model(filename): CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. :param filename: path to SBML file or SBML string - :param validate: validate the file on reading (additional overhead) + :param f_replace: dictionary of replacement functions for gene, specie + and reaction ids. Provide {} to not perform any + changes in the dis. :return: """ try: doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc) + return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) except Exception: raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " @@ -128,6 +149,7 @@ def _get_doc_from_filename(filename): raise CobraSBMLError("Input format is not supported.") # check core consistency + ''' doc.checkInternalConsistency() for k in range(doc.getNumErrors()): e = doc.getError(k) # type: libsbml.SBMLError @@ -135,11 +157,12 @@ def _get_doc_from_filename(filename): libsbml.LIBSBML_SEV_ERROR, libsbml.LIBSBML_SEV_SCHEMA_ERROR]: raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) + ''' return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -169,11 +192,11 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml - doc = _model_to_sbml(cobra_model, **kwargs) + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) libsbml.writeSBMLToFile(doc, filename) -def _sbml_to_model(doc, number=float): +def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): """ Creates cobra model from SBMLDocument. :param doc: libsbml.SBMLDocument @@ -196,7 +219,7 @@ def _sbml_to_model(doc, number=float): doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin fbc_version = doc_fbc.getVersion() if fbc_version == 1: - warn("Loading SBML with fbc-v1 (use fbc-v2 to encode models)") + warn("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") conversion_properties = libsbml.ConversionProperties() conversion_properties.addOption( "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") @@ -213,8 +236,11 @@ def _sbml_to_model(doc, number=float): # Species boundary_ids = set() - for s in model.species: # type: libsbml.Species - sid = _check_required(s, s.id, "id") # FIXME: S_ prefix (clip) + for s in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(s, s.id, "id") + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -250,7 +276,9 @@ def _sbml_to_model(doc, number=float): # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gid = gp.id + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) gene = Gene(gid) gene.name = gp.name if gene.name is None: @@ -260,8 +288,10 @@ def _sbml_to_model(doc, number=float): # Reactions reactions = [] - for r in model.reactions: # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") # FIXME: R_ prefix (clip) + for r in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(r, r.id, "id") + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) reaction.name = r.name annotate_cobra_from_sbase(reaction, r) @@ -309,17 +339,20 @@ def _sbml_to_model(doc, number=float): else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - reactions.append(reaction) # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() # FIXME: M_ prefix (clip) + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) # needs to have keys of metabolite objects, not ids @@ -338,7 +371,6 @@ def _sbml_to_model(doc, number=float): object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # GPR rules # TODO ''' @@ -386,12 +418,14 @@ def process_association(association): else: # fallback to notes information gpr = reaction.notes.get('GENE_ASSOCIATION', '') + # gene replacements + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr try: @@ -412,7 +446,9 @@ def process_association(association): coefficients = {} for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) + rid = flux_obj.getReaction() + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: @@ -427,7 +463,7 @@ def process_association(association): return cmodel -def _model_to_sbml(cobra_model, units=True): +def _model_to_sbml(cobra_model, f_replace=None, units=True): """ :param cobra_model: @@ -478,7 +514,10 @@ def _create_bound(model, reaction, bound_type): return UPPER_BOUND_ID else: # new parameter - pid = reaction.id + "_" + bound_type # FIXME: R_ prefix + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) return pid @@ -516,7 +555,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): for met in cobra_model.metabolites: s = model.createSpecies() # type: libsbml.Species mid = met.id - s.setId(mid) # FIXME: id replacement (R_prefix) + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + s.setId(mid) s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) @@ -533,7 +574,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # Genes for gene in cobra_model.genes: gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id # FIXME: id replacement (SBML_DOT, G_ prefix) + gid = gene.id + if f_replace and F_GENE_REV in f_replace: + gid = f_replace[F_GENE_REV](gid) gp.setId(gid) gname = gene.name if gname is None or len(gname) == 0: @@ -551,7 +594,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # Reactions for reaction in cobra_model.reactions: - rid = reaction.id # FIXME: id replacement (R_prefix) + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) r = model.createReaction() # type: libsbml.Reaction r.setId(rid) r.setName(reaction.name) @@ -562,7 +607,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # stoichiometry for metabolite, stoichiomety in iteritems(reaction._metabolites): - sid = metabolite.id # FIXME: id replacement (M_ prefix) + sid = metabolite.id + if f_replace and F_SPECIE_REV in f_replace: + sid = f_replace[F_SPECIE_REV](sid) if stoichiomety < 0: sref = r.createReactant() # type: libsbml.SpeciesReference sref.setSpecies(sid) @@ -587,6 +634,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # This is a helper method that allows a user to set the # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and # have the method work out the correct XML structure. + # FIXME: only working if whitespace between brackets + if f_replace and F_GENE_REV in f_replace: + gpr = " ".join(f_replace[F_GENE_REV](t) for t in gpr.split(' ')) gpa.setAssociation(gpr) # objective coefficient From 9810b21b59468ccea453d6eade11bfec42e781b7 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:05:40 +0200 Subject: [PATCH 018/166] fixed reading/writing GPRs --- cobra/io/sbmlnew.py | 112 +++++++++------------------------- cobra/test/test_io_sbmlnew.py | 27 ++++---- 2 files changed, 43 insertions(+), 96 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index d3f13905f..dbcbc9562 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -90,6 +90,7 @@ def _f_reaction_rev(s, prefix="R_"): } # ---------------------------------------------------------- + def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ Reads model from given filename. @@ -286,6 +287,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): annotate_cobra_from_sbase(gene, gp) cmodel.genes.append(gene) + # GPR rules + def process_association(association): + """ Recursively convert gpr association to a gpr string. """ + if association.isFbcOr(): + return "( " + ' or '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + elif association.isFbcAnd(): + return "( " + ' and '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + elif association.isGeneProductRef(): + gid = association.getGeneProduct() + if f_replace and F_GENE in f_replace: + return f_replace[F_GENE](gid) + return gid + # Reactions reactions = [] for r in model.getListOfReactions(): # type: libsbml.Reaction @@ -341,7 +355,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): reactions.append(reaction) - # parse equation + # parse equation (stochiomtry) stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -365,60 +379,22 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - warn("ignoring unknown metabolite '%s' in reaction %s" % + warn("Ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # GPR rules - # TODO - ''' - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - - def process_association(association): - """ Recursively convert gpr xml to a gpr string. """ - type_code = association.getTypeCode() - if association.isFbcOr(): - association.get - - return "( " + ' or '.join(process_gpa(i) for i in gpa.getCh) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - ''' + # GPR if r_fbc: + gpr = '' gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - - # print(gpa) - - association = None if gpa is not None: association = gpa.getAssociation() # type: libsbml.FbcAssociation - # print(association) - # print(association.getListOfAllElements()) - - # gpr = process_association(association) if association is not None else '' - gpr = '' + gpr = process_association(association) else: # fallback to notes information gpr = reaction.notes.get('GENE_ASSOCIATION', '') - # gene replacements if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -623,7 +599,6 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) @@ -631,15 +606,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation - # This is a helper method that allows a user to set the - # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and - # have the method work out the correct XML structure. - # FIXME: only working if whitespace between brackets + # replace ids if f_replace and F_GENE_REV in f_replace: - gpr = " ".join(f_replace[F_GENE_REV](t) for t in gpr.split(' ')) + tokens = gpr.split(' ') + for k in range(len(tokens)): + if tokens[k] not in ['and', 'or', '(', ')']: + tokens[k] = f_replace[F_GENE_REV](tokens[k]) + gpr = " ".join(tokens) + gpa.setAssociation(gpr) - # objective coefficient + # objective coefficients if reaction.objective_coefficient != 0: flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective flux_obj.setReaction(rid) @@ -685,39 +662,6 @@ def _parse_notes(notes): URL_IDENTIFIERS = "http://identifiers.org/" -QualifierType = { - 0: "MODEL_QUALIFIER", - 1: "BIOLOGICAL_QUALIFIER", - 2: "UNKNOWN_QUALIFIER" -} - -ModelQualifierType = { - 0: "BQM_IS", - 1: "BQM_IS_DESCRIBED_BY", - 2: "BQM_IS_DERIVED_FROM", - 3: "BQM_IS_INSTANCE_OF", - 4: "BQM_HAS_INSTANCE", - 5: "BQM_UNKNOWN", -} - -BiologicalQualifierType = { - 0: "BQB_IS", - 1: "BQB_HAS_PART", - 2: "BQB_IS_PART_OF", - 3: "BQB_IS_VERSION_OF", - 4: "BQB_HAS_VERSION", - 5: "BQB_IS_HOMOLOG_TO", - 6: "BQB_IS_DESCRIBED_BY", - 7: "BQB_IS_ENCODED_BY", - 8: "BQB_ENCODES", - 9: "BQB_OCCURS_IN", - 10: "BQB_HAS_PROPERTY", - 11: "BQB_IS_PROPERTY_OF", - 12: "BQB_HAS_TAXON", - 13: "BQB_UNKNOWN", -} - - def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -911,4 +855,4 @@ def error_string(error, k=None): '-' * 60, error.getSeverityAsString(), error.getShortMessage(), error.getMessage()) - return error_str \ No newline at end of file + return error_str diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index d9ae6930e..e908cdd0f 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -42,14 +42,10 @@ sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - - # support for legacy models - # IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', - # sbmlnew.read_sbml_model, - # partial(sbmlnew.write_sbml_model, legacy=True), None), - # IOTrial('cobra', 'mini.pickle', 'mini_cobra.xml', - # sbmlnew.read_sbml_model, - # partial(sbmlnew.write_sbml_model, legacy=True), None), + IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + IOTrial('cobra', None, 'mini_cobra.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), ] trial_names = [node.name for node in trials] @@ -100,6 +96,9 @@ def compare_models(cls, name, model1, model2): # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 + + print(model2.genes) + print(model2.genes[0], print(model2.genes[0]._model)) assert model2.genes[0]._model is model2 @classmethod @@ -123,13 +122,15 @@ def test_read_1(self, io_trial): name, reference_model, test_model, _ = io_trial if name in ['fbc1']: pytest.xfail('not supported') - self.compare_models(name, reference_model, test_model) + if reference_model: + self.compare_models(name, reference_model, test_model) def test_read_2(self, io_trial): name, reference_model, test_model, _ = io_trial if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: pytest.xfail('not supported') - self.extra_comparisons(name, reference_model, test_model) + if reference_model: + self.extra_comparisons(name, reference_model, test_model) def test_write_1(self, io_trial): name, _, test_model, reread_model = io_trial @@ -146,9 +147,11 @@ def test_write_2(self, io_trial): @pytest.fixture(scope="module", params=trials, ids=trial_names) def io_trial(request, data_directory): - with open(join(data_directory, request.param.reference_file), + reference_model = None + if request.param.reference_file: + with open(join(data_directory, request.param.reference_file), "rb") as infile: - reference_model = load(infile) + reference_model = load(infile) test_model = request.param.read_function(join(data_directory, request.param.test_file)) test_output_filename = join(gettempdir(), From 84d651f1d2efbb0c9e07dad7b4f2538e772bd283 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:25:19 +0200 Subject: [PATCH 019/166] fixed annotation parsing --- cobra/io/sbmlnew.py | 23 +++++++++-------------- cobra/test/test_io_sbmlnew.py | 3 --- 2 files changed, 9 insertions(+), 17 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index dbcbc9562..f840c1f90 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -657,10 +657,8 @@ def _parse_notes(notes): # Annotations # ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed -# FIXME: migration to https, both should be supported -# (better parsing of collection & id via regular expression) - -URL_IDENTIFIERS = "http://identifiers.org/" +URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" +URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -684,17 +682,14 @@ def annotate_cobra_from_sbase(cobj, sbase): for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - if not uri.startswith(URL_IDENTIFIERS): - warn("%s does not start with %s" % (uri, URL_IDENTIFIERS)) - continue - try: - provider, identifier = uri[23:].split("/", 1) - except ValueError: - warn("%s does not conform to http://identifiers.org/collection/id" - % uri) + matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) + + if len(matches) == 0: + warn("%s does not conform to http(s)://identifiers.org/collection/id" + % uri) continue - # handle multiple by same provider (create list) + provider, identifier = matches[0] if provider in annotation: if isinstance(annotation[provider], string_types): annotation[provider] = [annotation[provider]] @@ -725,7 +720,7 @@ def annotate_sbase_from_cobra(sbase, cobj): for identifier in identifiers: _add_cv_to_sbase(sbase, qualifier="BQB_IS", - resource="%s/%s/%s" % (URL_IDENTIFIERS, provider, identifier)) + resource="%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) def _add_cv_to_sbase(sbase, qualifier, resource): diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index e908cdd0f..d1aab834f 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -96,9 +96,6 @@ def compare_models(cls, name, model1, model2): # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 - - print(model2.genes) - print(model2.genes[0], print(model2.genes[0]._model)) assert model2.genes[0]._model is model2 @classmethod From d259607968fef5c24ab09f94b7acd7a317a4b684 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:40:20 +0200 Subject: [PATCH 020/166] fixed annotation issue --- cobra/test/test_io_sbmlnew.py | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index d1aab834f..76ae43555 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -101,12 +101,20 @@ def compare_models(cls, name, model1, model2): @classmethod def extra_comparisons(cls, name, model1, model2): assert model1.compartments == model2.compartments - assert dict(model1.metabolites[4].annotation) == dict( - model2.metabolites[4].annotation) + + # FIXME: problems of duplicate annotations in test data ('cas': ['56-65-5', '56-65-5']) + # assert dict(model1.metabolites[4].annotation) == dict( + # model2.metabolites[4].annotation) + d1 = model1.reactions[4].annotation + d2 = model2.reactions[4].annotation + assert list(d1.keys()) == list(d2.keys()) + for k in d1: + assert set(d1[k]) == set(d2[k]) assert dict(model1.reactions[4].annotation) == dict( model2.reactions[4].annotation) assert dict(model1.genes[5].annotation) == dict( model2.genes[5].annotation) + for attr in ("id", "name"): assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], attr) From a829122543b068e67c21b3cc5cf7dd4002fe0182 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 16:09:43 +0200 Subject: [PATCH 021/166] fixed COBRA formula bug, all test passing --- cobra/io/sbmlnew.py | 24 ++++++++++++++++-------- cobra/test/test_io_sbmlnew.py | 4 +--- 2 files changed, 17 insertions(+), 11 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f840c1f90..83027f48d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -256,13 +256,20 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() else: - if 'CHARGE' in met.notes: - try: - met.charge = int(met.notes['CHARGE']) - except ValueError: - # handle nan, na, NA, ... - pass - if 'FORMULA' in met.notes: + if s.isSetCharge(): + warn("Use of charge attribute is highly discouraged '%s" % s) + met.charge = s.getCharge() + else: + if met.notes and 'CHARGE' in met.notes: + warn("Use of CHARGE note is discouraged '%s" % s) + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass + + if met.notes and 'FORMULA' in met.notes: + warn("Use of FORMULA note is discouraged '%s" % s) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -651,7 +658,8 @@ def _parse_notes(notes): """ pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) - return {k.strip(): v.strip() for (k, v) in matches} + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v)>0} # ---------------------- # Annotations diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index 76ae43555..acf8a4f5e 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -89,6 +89,7 @@ def compare_models(cls, name, model1, model2): assert len(model1.reactions[-1].metabolites) == len( model2.reactions[-1].metabolites) assert len(model1.genes) == len(model2.genes) + # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() @@ -168,6 +169,3 @@ def io_trial(request, data_directory): reread_model = request.param.read_function(test_output_filename) unlink(test_output_filename) return request.param.name, reference_model, test_model, reread_model - - - From 2095e097e74ce6ad81aecc95699d0ed462d63bd5 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 16:28:51 +0200 Subject: [PATCH 022/166] fixed package version bug --- cobra/io/sbmlnew.py | 54 ++++++++++++++++++++------------------------- 1 file changed, 24 insertions(+), 30 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 83027f48d..9d552e616 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,7 +6,8 @@ import os import re -from warnings import catch_warnings, simplefilter, warn +import logging +from warnings import catch_warnings, simplefilter from six import string_types, iteritems from collections import defaultdict, namedtuple @@ -17,10 +18,13 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 + class CobraSBMLError(Exception): """ SBML error class. """ pass + +LOGGER = logging.getLogger(__name__) LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -43,9 +47,8 @@ class CobraSBMLError(Exception): Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) - # ---------------------------------------------------------- -# Handle id replacements +# Functions for id replacements (import/export) # ---------------------------------------------------------- F_GENE = "F_GENE" F_GENE_REV = "F_GENE_REV" @@ -149,17 +152,6 @@ def _get_doc_from_filename(filename): else: raise CobraSBMLError("Input format is not supported.") - # check core consistency - ''' - doc.checkInternalConsistency() - for k in range(doc.getNumErrors()): - e = doc.getError(k) # type: libsbml.SBMLError - if e.getSeverity() in [libsbml.LIBSBML_SEV_FATAL, - libsbml.LIBSBML_SEV_ERROR, - libsbml.LIBSBML_SEV_SCHEMA_ERROR]: - raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) - ''' - return doc @@ -190,6 +182,7 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE """ if not use_fbc_package: # legacy cobra without fbc + LOGGER.warning("Constrained based models should be stored with fbc-v2") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml @@ -211,16 +204,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: - warn("Model does not contain FBC information.") + LOGGER.warning("Model does not contain FBC information.") else: if not model_fbc.isSetStrict(): - warn('Loading SBML model without fbc:strict="true"') + LOGGER.warning('Loading SBML model without fbc:strict="true"') # fbc-v1 (legacy) doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin - fbc_version = doc_fbc.getVersion() + fbc_version = doc_fbc.getPackageVersion() + if fbc_version == 1: - warn("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") conversion_properties = libsbml.ConversionProperties() conversion_properties.addOption( "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") @@ -257,11 +251,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - warn("Use of charge attribute is highly discouraged '%s" % s) + LOGGER.warning("Use of charge attribute is highly discouraged '%s" % s) met.charge = s.getCharge() else: if met.notes and 'CHARGE' in met.notes: - warn("Use of CHARGE note is discouraged '%s" % s) + LOGGER.warning("Use of CHARGE note is discouraged '%s" % s) try: met.charge = int(met.notes['CHARGE']) except ValueError: @@ -269,7 +263,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if met.notes and 'FORMULA' in met.notes: - warn("Use of FORMULA note is discouraged '%s" % s) + LOGGER.warning("Use of FORMULA note is discouraged '%s" % s) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -356,7 +350,7 @@ def process_association(association): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) - warn("Bounds encoded in KineticLaw for '%s" % r) + LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -380,13 +374,13 @@ def process_association(association): object_stoichiometry = {} for met_id in stoichiometry: if met_id in boundary_ids: - warn("Boundary metabolite '%s' used in reaction '%s'" % + LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - warn("Ignoring unknown metabolite '%s' in reaction %s" % + LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] @@ -414,13 +408,13 @@ def process_association(association): try: cmodel.add_reactions(reactions) except ValueError as e: - warn(str(e)) + LOGGER.warning(str(e)) # Objective if model_fbc: obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: - warn("listOfObjectives element not found") + LOGGER.warning("listOfObjectives element not found") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective @@ -439,7 +433,7 @@ def process_association(association): try: coefficients[objective_reaction] = number(flux_obj.getCoefficient()) except ValueError as e: - warn(str(e)) + LOGGER.warning(str(e)) set_objective(cmodel, coefficients) cmodel.solver.objective.direction = obj_direction @@ -679,7 +673,7 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - # FIXME: this should be lower collection, i.e. sbo + # FIXME: this should be lower case collection, i.e. sbo annotation["SBO"] = sbase.getSBOTermID() # RDF annotation @@ -693,7 +687,7 @@ def annotate_cobra_from_sbase(cobj, sbase): matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) if len(matches) == 0: - warn("%s does not conform to http(s)://identifiers.org/collection/id" + LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" % uri) continue @@ -720,7 +714,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId("meta_{}".format(sbase.id)) for provider, identifiers in sorted(iteritems(cobj.annotation)): if provider == "SBO": - # FIXME: this should be lower collection, i.e. sbo + # FIXME: this should be lower case collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): From e3331cf46c229889b81a068387c1f03968832804 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 20:17:54 +0200 Subject: [PATCH 023/166] working on optimizations --- cobra/io/sbmlnew.py | 79 +++++++++++++++++++++++---------------------- 1 file changed, 40 insertions(+), 39 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9d552e616..193b64398 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -13,7 +13,7 @@ import libsbml from cobra.core import Gene, Metabolite, Model, Reaction -from cobra.util.solver import set_objective +from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula from .sbml import write_cobra_model_to_sbml_file as write_sbml2 @@ -231,6 +231,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Species boundary_ids = set() + metabolites = [] for s in model.getListOfSpecies(): # type: libsbml.Species sid = _check_required(s, s.id, "id") if f_replace and F_SPECIE in f_replace: @@ -272,8 +273,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): boundary_ids.add(s.id) annotate_cobra_from_sbase(met, s) + metabolites.append(met) - cmodel.add_metabolites([met]) + cmodel.add_metabolites(metabolites) # Genes if model_fbc: @@ -292,14 +294,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): def process_association(association): """ Recursively convert gpr association to a gpr string. """ if association.isFbcOr(): - return "( " + ' or '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + return " ".join(["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isFbcAnd(): - return "( " + ' and '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + return " ".join(["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isGeneProductRef(): gid = association.getGeneProduct() if f_replace and F_GENE in f_replace: return f_replace[F_GENE](gid) - return gid + else: + return gid # Reactions reactions = [] @@ -375,13 +378,13 @@ def process_association(association): for met_id in stoichiometry: if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) + (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) + (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -570,6 +573,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): model_fbc.setActiveObjectiveId("obj") # Reactions + reaction_coefficients = linear_reaction_coefficients(cobra_model) for reaction in cobra_model.reactions: rid = reaction.id if f_replace and F_REACTION_REV in f_replace: @@ -618,7 +622,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gpa.setAssociation(gpr) # objective coefficients - if reaction.objective_coefficient != 0: + if reaction_coefficients.get(reaction, 0) != 0: flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -653,7 +657,7 @@ def _parse_notes(notes): pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v)>0} + return {k: v for k, v in d.items() if len(v) > 0} # ---------------------- # Annotations @@ -684,14 +688,21 @@ def annotate_cobra_from_sbase(cobj, sbase): for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) - if len(matches) == 0: + # matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) + # if len(matches) == 0: + # LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" + # % uri) + # continue + # provider, identifier = matches[0] + + tokens = uri.split('/') + if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" % uri) continue - provider, identifier = matches[0] + provider, identifier = tokens[3], tokens[4] if provider in annotation: if isinstance(annotation[provider], string_types): annotation[provider] = [annotation[provider]] @@ -711,41 +722,31 @@ def annotate_sbase_from_cobra(sbase, cobj): if len(cobj.annotation) == 0: return + # FIXME: currently no support for qualifiers + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + qualifier = libsbml.BQB_IS + sbase.setMetaId("meta_{}".format(sbase.id)) - for provider, identifiers in sorted(iteritems(cobj.annotation)): + + for provider, identifiers in iteritems(cobj.annotation): + # FIXME: this should be lower case collection, i.e. sbo if provider == "SBO": - # FIXME: this should be lower case collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) for identifier in identifiers: - _add_cv_to_sbase(sbase, qualifier="BQB_IS", - resource="%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) - - -def _add_cv_to_sbase(sbase, qualifier, resource): - """ Adds RDF information to given element. - - :param sbase: - :param qualifier: - :param resource: - :return: - """ - cv = libsbml.CVTerm() # type: libsbml.CVTerm - - if qualifier.startswith('BQB'): - cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) - cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) - elif qualifier.startswith('BQM'): - cv.setQualifierType(libsbml.MODEL_QUALIFIER) - cv.setModelQualifierType(libsbml.__dict__.get(qualifier)) - else: - raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) - - cv.addResource(resource) - sbase.addCVTerm(cv) + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + sbase.addCVTerm(cv) # ----------------------------------- From efd4266186436932b947f6ac3bd201129f2c015a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 20:55:10 +0200 Subject: [PATCH 024/166] minor optimizations --- cobra/io/sbmlnew.py | 21 ++++++++++++++++++++- 1 file changed, 20 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 193b64398..e88bf7e7d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -711,6 +711,19 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier +# RDF_TEMPLATE = """ +# +# +# +# +# {} +# +# +# +# +# """ + + def annotate_sbase_from_cobra(sbase, cobj): """ Set cobra annotations on SBase into. @@ -726,8 +739,10 @@ def annotate_sbase_from_cobra(sbase, cobj): qualifier_type = libsbml.BIOLOGICAL_QUALIFIER qualifier = libsbml.BQB_IS - sbase.setMetaId("meta_{}".format(sbase.id)) + meta_id = "meta_{}".format(sbase.id) + sbase.setMetaId(meta_id) + # rdf_items = [] for provider, identifiers in iteritems(cobj.annotation): # FIXME: this should be lower case collection, i.e. sbo if provider == "SBO": @@ -747,6 +762,10 @@ def annotate_sbase_from_cobra(sbase, cobj): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) sbase.addCVTerm(cv) + # rdf_items.append(''.format(URL_IDENTIFIERS_PREFIX, + # provider, identifier)) + + # sbase.setAnnotation(RDF_TEMPLATE.format(meta_id, "\n".join(rdf_items))) # ----------------------------------- From 38b3ca8dce2836fa025ef3964761a863edfee806 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 13 Jun 2018 17:34:14 +0200 Subject: [PATCH 025/166] latest changes --- cobra/core/metabolite.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/core/metabolite.py b/cobra/core/metabolite.py index c3cd0f719..d2c5b57a9 100644 --- a/cobra/core/metabolite.py +++ b/cobra/core/metabolite.py @@ -80,7 +80,7 @@ def elements(self): # necessary for some old pickles which use the deprecated # Formula class tmp_formula = str(self.formula) - # commonly occuring characters in incorrectly constructed formulas + # commonly occurring characters in incorrectly constructed formulas if "*" in tmp_formula: warn("invalid character '*' found in formula '%s'" % self.formula) tmp_formula = tmp_formula.replace("*", "") From 27f108a800283aedb0a43f7afeda56a0886ca0ce Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 30 Jul 2018 09:31:02 +0200 Subject: [PATCH 026/166] fixing no objective issue --- cobra/io/sbmlnew.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e88bf7e7d..3c6fcbe2f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,6 +6,7 @@ import os import re +import traceback import logging from warnings import catch_warnings, simplefilter from six import string_types, iteritems @@ -129,12 +130,14 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): doc = _get_doc_from_filename(filename) return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) except Exception: + print(traceback.print_exc()) raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") + def _get_doc_from_filename(filename): """ SBMLDocument from given filename. @@ -418,6 +421,8 @@ def process_association(association): obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: LOGGER.warning("listOfObjectives element not found") + elif obj_list.size() == 0: + LOGGER.warning("No objective in listOfObjectives") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective From 8af8d58a30a8d5768703c19220c2421fdc5e8ae1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 30 Jul 2018 10:56:50 +0200 Subject: [PATCH 027/166] fixing no active flux objective --- cobra/io/sbmlnew.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 3c6fcbe2f..4e1fb167d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -423,6 +423,8 @@ def process_association(association): LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: LOGGER.warning("No objective in listOfObjectives") + elif not obj_list.getActiveObjective(): + LOGGER.warning("No active objective in listOfObjectives") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective From 193b349288cc65ecfdf502369ccacfd16b478420 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 12:53:11 +0100 Subject: [PATCH 028/166] fixed failing tests due to changed solution structure --- cobra/io/sbmlnew.py | 7 ++++++- cobra/test/{test_io_sbmlnew.py => test_io/test_sbmlnew.py} | 2 +- 2 files changed, 7 insertions(+), 2 deletions(-) rename cobra/test/{test_io_sbmlnew.py => test_io/test_sbmlnew.py} (98%) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 4e1fb167d..e99581b7c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,5 +1,10 @@ """ -SBML import and export using libsbml. +SBML import and export using python-libsbml(-experimental). + +**annotations** + +**groups** + """ from __future__ import absolute_import diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py similarity index 98% rename from cobra/test/test_io_sbmlnew.py rename to cobra/test/test_io/test_sbmlnew.py index acf8a4f5e..3d03d8f8c 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -93,7 +93,7 @@ def compare_models(cls, name, model1, model2): # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() - assert abs(solution1.f - solution2.f) < 0.001 + assert abs(solution1.objective_value - solution2.objective_value) < 0.001 # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 From b2bf382323c80bb84b2636a5e1253b3f58c6d8d2 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 13:39:18 +0100 Subject: [PATCH 029/166] working on documentation and pep8 --- cobra/io/sbmlnew.py | 124 ++++++++++++++++++++++++++++++-------------- 1 file changed, 84 insertions(+), 40 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e99581b7c..c2182f907 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,10 +1,10 @@ """ SBML import and export using python-libsbml(-experimental). -**annotations** - -**groups** - +- The SBML importer supports all versions of SBML and the fbc package. +- The SBML exporter writes SBML L3 models. +- Annotation information is stored on the cobrapy objects +- Information from the group package is read """ from __future__ import absolute_import @@ -65,30 +65,37 @@ class CobraSBMLError(Exception): SBML_DOT = "__SBML_DOT__" + def _clip(s, prefix): - """ Clips a prefix from the beginning of a string if it exists. """ + """Clips a prefix from the beginning of a string if it exists.""" return s[len(prefix):] if s.startswith(prefix) else s + def _f_gene(s, prefix="G_"): s = s.replace(SBML_DOT, ".") return _clip(s, prefix) + def _f_gene_rev(s, prefix="G_"): - s = s.replace(".", SBML_DOT) - return prefix + s + return prefix + s.replace(".", SBML_DOT) + def _f_specie(s, prefix="M_"): return _clip(s, prefix) + def _f_specie_rev(s, prefix="M_"): return prefix + s + def _f_reaction(s, prefix="R_"): return _clip(s, prefix) + def _f_reaction_rev(s, prefix="R_"): return prefix + s + F_REPLACE = { F_GENE: _f_gene, F_GENE_REV: _f_gene_rev, @@ -101,7 +108,7 @@ def _f_reaction_rev(s, prefix="R_"): def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): - """ Reads model from given filename. + """Reads SBML model from given filename. If the given filename ends with the suffix ''.gz'' (for example, ''myfile.xml.gz'),' the file is assumed to be compressed in gzip @@ -125,11 +132,21 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): if information is not available in the FBC packages, e.g., CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. - :param filename: path to SBML file or SBML string - :param f_replace: dictionary of replacement functions for gene, specie - and reaction ids. Provide {} to not perform any - changes in the dis. - :return: + Parameters + ---------- + filename : path to SBML file or SBML string + SBML which is read into cobra model + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement + Dictionary of replacement functions for gene, specie, and reaction. + By default the following id changes are performed on import: + clip G_ from genes, clip M_ from species, clip R_ from reactions + If no replacements should be performed, set f_replace={}, None + + Returns + ------- + cobra.core.Model """ try: doc = _get_doc_from_filename(filename) @@ -137,17 +154,21 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): except Exception: print(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the model. You can get a detailed " + "Something went wrong reading the SBML model. You can get a detailed " "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") - def _get_doc_from_filename(filename): - """ SBMLDocument from given filename. + """Get SBMLDocument from given filename. - :param filename: - :return: + Parameters + ---------- + filename : path to SBML file or SBML string + + Returns + ------- + libsbml.SBMLDocument """ if os.path.exists(filename): doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument @@ -158,13 +179,13 @@ def _get_doc_from_filename(filename): # File handle doc = libsbml.readSBMLFromString(filename.read()) else: - raise CobraSBMLError("Input format is not supported.") + raise CobraSBMLError("Input format for 'filename' is not supported.") return doc def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): - """ Writes cobra model to filename. + """Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with fbc package v2 (fbc-v2). @@ -182,29 +203,44 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE "test.zip". Similarly, the filename in the archive will be "test.sbml" if the given filename is "test.sbml.zip". - :param cobra_model: - :param filename: - :param use_fbc_package: - :param kwargs: - :return: + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement """ if not use_fbc_package: + # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2") + LOGGER.warning("Constrained based models should be stored with fbc-v2, using legacy writer. No support from " + "here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - - # create xml - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) + else: + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): - """ Creates cobra model from SBMLDocument. + """Creates cobra model from SBMLDocument. + + Parameters + ---------- + doc: libsbml.SBMLDocument + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement - :param doc: libsbml.SBMLDocument - 'param number: data type of stoichiometry - :return: cobrapy model + Returns + ------- + cobra.core.Model """ + if f_replace is None: + r_replace = {} + # SBML model model = doc.getModel() # type: libsbml.Model if model is None: @@ -302,9 +338,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): def process_association(association): """ Recursively convert gpr association to a gpr string. """ if association.isFbcOr(): - return " ".join(["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) + return " ".join( + ["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"] + ) elif association.isFbcAnd(): - return " ".join(["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) + return " ".join( + ["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isGeneProductRef(): gid = association.getGeneProduct() if f_replace and F_GENE in f_replace: @@ -346,7 +385,6 @@ def process_association(association): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) - bounds.append(p.value) elif r.isSetKineticLaw(): # sometime information encoded in kinetic laws @@ -458,9 +496,15 @@ def process_association(association): def _model_to_sbml(cobra_model, f_replace=None, units=True): """ - :param cobra_model: - :param units: boolean, if true the FLUX_UNITS are written - :return: + Parameters + ---------- + cobra_model + f_replace + units : boolean + Should the FLUX_UNITS be written in the document. + + Returns + ------- """ sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) From f7f77260fe108e573c5f02c99bd33aa3f87a4e19 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 15:05:22 +0100 Subject: [PATCH 030/166] documentation and pep8 fixes --- cobra/io/sbmlnew.py | 174 +++++++++++++++++++++++++++----------------- 1 file changed, 109 insertions(+), 65 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c2182f907..84812ca19 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -104,6 +104,8 @@ def _f_reaction_rev(s, prefix="R_"): F_REACTION: _f_reaction, F_REACTION_REV: _f_reaction_rev, } + + # ---------------------------------------------------------- @@ -239,7 +241,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra.core.Model """ if f_replace is None: - r_replace = {} + f_replace = {} # SBML model model = doc.getModel() # type: libsbml.Model @@ -494,18 +496,24 @@ def process_association(association): def _model_to_sbml(cobra_model, f_replace=None, units=True): - """ + """Convert Cobra model to SBMLDocument. Parameters ---------- - cobra_model - f_replace + cobra_model : cobra.core.Model + Cobra model instance + f_replace : dict of replacement functions + Replacement to apply on identifiers. units : boolean - Should the FLUX_UNITS be written in the document. + Should the FLUX_UNITS be written in the SBMLDocument. Returns ------- + libsbml.SBMLDocument """ + if f_replace is None: + f_replace = {} + sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) @@ -534,12 +542,22 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Flux bounds def _create_bound(model, reaction, bound_type): - """ Creates bound parameter. - - :param model: SBML model - :param reaction: cobra reaction - :param bound_type: - :return: parameter id of bound + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + + Returns + ------- + Id of bound parameter. """ value = getattr(reaction, bound_type) if value == LOWER_BOUND: @@ -558,7 +576,7 @@ def _create_bound(model, reaction, bound_type): return pid def _create_parameter(model, pid, value, sbo=None, constant=True): - """ Create parameter in SBML model. """ + """Create parameter in SBML model.""" p = model.createParameter() # type: libsbml.Parameter p.setId(pid) p.setValue(value) @@ -568,7 +586,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if units: p.setUnits(flux_udef.getId()) - # minimum and maximum from model + # minimum and maximum value from model if len(cobra_model.reactions) > 0: min_value = min(cobra_model.reactions.list_attr("lower_bound")) max_value = max(cobra_model.reactions.list_attr("upper_bound")) @@ -687,11 +705,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): def _check_required(sbase, value, attribute): - """ Get required attribute from the SBase. + """Get required attribute from the SBase. - :param sbase: - :param attribute: - :return: + Parameters + ---------- + sbase : libsbml.SBase + value : existing value + attribute: name of attribute + + Returns + ------- + attribute value (or value if already set) """ if value is None: msg = "required attribute '%s' not found in '%s'" % \ @@ -705,36 +729,52 @@ def _check_required(sbase, value, attribute): def _parse_notes(notes): - """ Creates dictionary of notes. + """Creates dictionary of notes. - :param notes: - :return: + Parameters + ---------- + notes : + + Returns + ------- + dict of notes """ pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} return {k: v for k, v in d.items() if len(v) > 0} + # ---------------------- # Annotations # ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", + "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", "BQB_UNKNOWN") + def annotate_cobra_from_sbase(cobj, sbase): - """ Read annotations from SBase into dictionary. + """Annotate a cobra object from a given SBase object. + + Annotations are dictionaries with the providers as keys. + - :param cobj: - :param sbase: - :return: + Parameters + ---------- + cobj : cobra object (Reaction, Metabolite, Compartment, Model) + Cobra core object on which the annotations are stored. + sbase : libsbml.SBase + SBase from which the SBML annotations are read """ annotation = cobj.annotation # SBO term if sbase.isSetSBOTerm(): - # FIXME: this should be lower case collection, i.e. sbo - annotation["SBO"] = sbase.getSBOTermID() + annotation["sbo"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() @@ -752,10 +792,12 @@ def annotate_cobra_from_sbase(cobj, sbase): # continue # provider, identifier = matches[0] + # FIXME: read and store the qualifier + tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - % uri) + % uri) continue provider, identifier = tokens[3], tokens[4] @@ -764,30 +806,20 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = [annotation[provider]] annotation[provider].append(identifier) else: - annotation[provider] = identifier - - -# RDF_TEMPLATE = """ -# -# -# -# -# {} -# -# -# -# -# """ + annotation[provider] = [identifier] def annotate_sbase_from_cobra(sbase, cobj): - """ Set cobra annotations on SBase into. - - :param sbase: - :param cobj: cobra object + """Annotate SBase based on cobra object annotations. - :return: + Parameters + ---------- + sbase : libsbml.SBase + SBML object to annotate + cobj : cobra object + cobra object with annotation information """ + if len(cobj.annotation) == 0: return @@ -800,8 +832,9 @@ def annotate_sbase_from_cobra(sbase, cobj): # rdf_items = [] for provider, identifiers in iteritems(cobj.annotation): - # FIXME: this should be lower case collection, i.e. sbo - if provider == "SBO": + if provider in ["SBO", "sbo"]: + if provider == "SBO": + logging.warning("'SBO' provider is deprecated, use 'sbo' provider instead") sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): @@ -818,25 +851,30 @@ def annotate_sbase_from_cobra(sbase, cobj): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) sbase.addCVTerm(cv) - # rdf_items.append(''.format(URL_IDENTIFIERS_PREFIX, - # provider, identifier)) - - # sbase.setAnnotation(RDF_TEMPLATE.format(meta_id, "\n".join(rdf_items))) # ----------------------------------- # Validation # ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, +def validate_sbml_model(filename, use_libsbml=False, check_model=True, + internal_consistency=True, check_units_consistency=False, check_modeling_practice=False): - """Returns the model along with a list of errors. + """Validate SBML model and returns the model along with a list of errors. Parameters ---------- filename : str - The filename of the SBML model to be validated. - check_model: bool, optional + The filename (or SBML string) of the SBML model to be validated. + use_libsbml : boolean {True, False} + Perform SBML validation via libsbml. This can take some time. + internal_consistency: boolean {True, False} + Check internal consistency. + check_units_consistency: boolean {True, False} + Check consistency of units. + check_modeling_practice: boolean {True, False} + Check modeling practise. + check_model: boolean {True, False} Whether to also check some basic model properties such as reaction boundaries and compartment formulas. @@ -874,7 +912,7 @@ def err(err_msg, group="validator"): doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) # validate the document - if internalConsistency: + if internal_consistency: doc.checkInternalConsistency() doc.checkConsistency() @@ -882,13 +920,13 @@ def err(err_msg, group="validator"): e = doc.getError(k) sev = e.getSeverity() if sev == libsbml.LIBSBML_SEV_FATAL: - err(error_string(e), "SBML_FATAL") + err(_error_string(e), "SBML_FATAL") elif sev == libsbml.LIBSBML_SEV_ERROR: - err(error_string(e), "SBML_ERROR") + err(_error_string(e), "SBML_ERROR") elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(error_string(e), "SBML_SCHEMA_ERROR") + err(_error_string(e), "SBML_SCHEMA_ERROR") elif sev == libsbml.LIBSBML_SEV_WARNING: - err(error_string(e), "SBML_WARNING") + err(_error_string(e), "SBML_WARNING") # ensure can be made into model # all warnings generated while loading will be logged as errors @@ -910,11 +948,17 @@ def err(err_msg, group="validator"): return model, errors -def error_string(error, k=None): - """ String representation of SBMLError. +def _error_string(error, k=None): + """String representation of SBMLError. - :param error: - :return: + Parameters + ---------- + error : libsbml.SBMLError + k : index of error + + Returns + ------- + string representation of error """ package = error.getPackage() if package == '': From 420c9aadffbdd7c3cb0147ab6fafe0bc4bc77e3d Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:05:57 +0100 Subject: [PATCH 031/166] chore: merge Greg's groups feature --- cobra/core/__init__.py | 3 +- cobra/core/gene.py | 5 + cobra/core/group.py | 108 ++++++++++++++ cobra/core/model.py | 160 ++++++++++++++++++++- cobra/manipulation/delete.py | 4 + cobra/test/test_core/test_core_reaction.py | 1 + cobra/test/test_core/test_group.py | 35 +++++ cobra/test/test_core/test_model.py | 69 ++++++++- tox.ini | 3 + 9 files changed, 380 insertions(+), 8 deletions(-) create mode 100644 cobra/core/group.py create mode 100644 cobra/test/test_core/test_group.py diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index 25d679371..affa4369f 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -9,5 +9,6 @@ from cobra.core.model import Model from cobra.core.object import Object from cobra.core.reaction import Reaction -from cobra.core.solution import LegacySolution, Solution, get_solution +from cobra.core.group import Group +from cobra.core.solution import Solution, LegacySolution, get_solution from cobra.core.species import Species diff --git a/cobra/core/gene.py b/cobra/core/gene.py index c5d0f9a7c..3c2ca703e 100644 --- a/cobra/core/gene.py +++ b/cobra/core/gene.py @@ -249,6 +249,11 @@ def remove_from_model(self, model=None, the_gene_re = re.compile('(^|(?<=( |\()))%s(?=( |\)|$))' % re.escape(self.id)) + # remove reference to the gene in all groups + associated_groups = self._model.get_associated_groups(self) + for group in associated_groups: + group.remove(self) + self._model.genes.remove(self) self._model = None diff --git a/cobra/core/group.py b/cobra/core/group.py new file mode 100644 index 000000000..1e9a6d1a9 --- /dev/null +++ b/cobra/core/group.py @@ -0,0 +1,108 @@ +# -*- coding: utf-8 -*- + +"""Define the group class.""" + +from __future__ import absolute_import + +from warnings import warn + +from six import string_types + +from cobra.core.object import Object + + +class Group(Object): + """ + Manage groups via this implementation of the SBML group specification. + + `Group` is a class for holding information regarding a pathways, subsystems, + or other custom groupings of objects within a cobra.Model object. + + Parameters + ---------- + id : str + The identifier to associate with this group + name : str, optional + A human readable name for the group + members : iterable, optional + A list object containing references to cobra.Model-associated objects + that belong to the group. + kind : {"collection", "classification", "partonomy"}, optional + The kind of group, as specified for the Groups feature in the SBML level + 3 package specification. Can be any of "classification", "partonomy", or + "collection". The default is "collection". Please consult the SBML level + 3 package specification to ensure you are using the proper value for + kind. In short, members of a "classification" group should have an + "is-a" relationship to the group (e.g. member is-a polar compound, or + member is-a transporter). Members of a "partonomy" group should have a + "part-of" relationship (e.g. member is part-of glycolysis). Members of a + "collection" group do not have an implied relationship between the + members, so use this value for kind when in doubt (e.g. member is a + gap-filled reaction, or member is involved in a disease phenotype). + + """ + KIND_TYPES = ("collection", "classification", "partonomy") + + def __init__(self, id, name='', members=None, kind=None): + Object.__init__(self, id, name) + + self._members = set() if members is None else set(members) + self._kind = None + self.kind = "collection" if kind is None else kind + # self.model is None or refers to the cobra.Model that + # contains self + self._model = None + + # read-only + @property + def members(self): + return self._members + + @property + def kind(self): + return self._kind + + @kind.setter + def kind(self, kind): + kind = kind.lower() + if kind in self.KIND_TYPES: + self._kind = kind + else: + raise ValueError( + "Kind can only by one of: {}.".format(", ".join( + self.KIND_TYPES))) + + def add_members(self, new_members): + """ + Add objects to the group. + + Parameters + ---------- + new_members : list + A list of cobrapy objects to add to the group. + + """ + + if isinstance(new_members, string_types) or \ + hasattr(new_members, "id"): + warn("need to pass in a list") + new_members = [new_members] + + self._members.update(new_members) + + def remove_members(self, to_remove): + """ + Remove objects from the group. + + Parameters + ---------- + to_remove : list + A list of cobra objects to remove from the group + """ + + if isinstance(to_remove, string_types) or \ + hasattr(to_remove, "id"): + warn("need to pass in a list") + to_remove = [to_remove] + + self._members.difference_update(to_remove) diff --git a/cobra/core/model.py b/cobra/core/model.py index 4e6ea1a40..2f5bba85a 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -14,19 +14,23 @@ from six import iteritems, string_types from cobra.core.configuration import Configuration +from cobra.exceptions import SolverNotFound from cobra.core.dictlist import DictList from cobra.core.object import Object from cobra.core.reaction import Reaction +from cobra.core.metabolite import Metabolite +from cobra.core.gene import Gene +from cobra.core.group import Group from cobra.core.solution import get_solution from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) from cobra.util.context import HistoryManager, get_context, resettable from cobra.util.solver import ( - add_cons_vars_to_problem, assert_optimal, interface_to_str, - remove_cons_vars_from_problem, set_objective, solvers) + interface_to_str, set_objective, solvers, + add_cons_vars_to_problem, remove_cons_vars_from_problem, assert_optimal) from cobra.util.util import AutoVivification, format_long_string - +from cobra.medium import find_boundary_types LOGGER = logging.getLogger(__name__) CONFIGURATION = Configuration() @@ -55,12 +59,16 @@ class Model(Object): genes : DictList A DictList where the key is the gene identifier and the value a Gene + groups : DictList + A DictList where the key is the group identifier and the value a + Group solution : Solution The last obtained solution from optimizing the model. """ def __setstate__(self, state): - """Make sure all cobra.Objects in the model point to the model.""" + """Make sure all cobra.Objects in the model point to the model. + """ self.__dict__.update(state) for y in ['reactions', 'genes', 'metabolites']: for x in getattr(self, y): @@ -93,6 +101,7 @@ def __init__(self, id_or_model=None, name=None): self.genes = DictList() self.reactions = DictList() # A list of cobra.Reactions self.metabolites = DictList() # A list of cobra.Metabolites + self.groups = DictList() # A list of cobra.Groups # genes based on their ids {Gene.id: Gene} self._compartments = {} self._contexts = [] @@ -281,7 +290,7 @@ def copy(self): """ new = self.__class__() do_not_copy_by_ref = {"metabolites", "reactions", "genes", "notes", - "annotation"} + "annotation", "groups"} for attr in self.__dict__: if attr not in do_not_copy_by_ref: new.__dict__[attr] = self.__dict__[attr] @@ -327,6 +336,39 @@ def copy(self): new_gene = new.genes.get_by_id(gene.id) new_reaction._genes.add(new_gene) new_gene._reaction.add(new_reaction) + + new.groups = DictList() + do_not_copy_by_ref = {"_model", "_members"} + # Groups can be members of other groups. We initialize them first and + # then update their members. + for group in self.groups: + new_group = group.__class__() + for attr, value in iteritems(group.__dict__): + if attr not in do_not_copy_by_ref: + new_group.__dict__[attr] = copy(value) + new_group._model = new + new.groups.append(new_group) + for group in self.groups: + new_group = new.groups[group.id] + # update awareness, as in the reaction copies + new_objects = [] + for member in group.members: + if isinstance(member, Metabolite): + new_object = new.metabolites.get_by_id(member.id) + elif isinstance(member, Reaction): + new_object = new.reactions.get_by_id(member.id) + elif isinstance(member, Gene): + new_object = new.genes.get_by_id(member.id) + elif isinstance(member, Group): + new_object = new.genes.get_by_id(member.id) + else: + raise TypeError( + "The group member {!r} is unexpectedly not a " + "metabolite, reaction, gene, nor another " + "group.".format(member)) + new_objects.append(new_object) + new_group.add_members(new_objects) + try: new._solver = deepcopy(self.solver) # Cplex has an issue with deep copies @@ -409,6 +451,11 @@ def remove_metabolites(self, metabolite_list, destructive=False): for x in metabolite_list: x._model = None + # remove reference to the metabolite in all groups + associated_groups = self.get_associated_groups(x) + for group in associated_groups: + group.remove_members(x) + if not destructive: for the_reaction in list(x._reaction): the_coefficient = the_reaction._metabolites[x] @@ -505,6 +552,7 @@ def add_boundary(self, metabolite, type="exchange", reaction_id=None, (0, 1000.0) >>> demand.build_reaction_string() 'atp_c --> ' + """ ub = CONFIGURATION.upper_bound if ub is None else ub lb = CONFIGURATION.lower_bound if lb is None else lb @@ -684,6 +732,100 @@ def remove_reactions(self, reactions, remove_orphans=False): if context: context(partial(self.genes.add, gene)) + # remove reference to the reaction in all groups + associated_groups = self.get_associated_groups(reaction) + for group in associated_groups: + group.remove(reaction) + + def add_groups(self, group_list): + """Add groups to the model. + + Groups with identifiers identical to a group already in the model are + ignored. + + If any group contains members that are not in the model, these members + are added to the model as well. Only metabolites, reactions, and genes + can have groups. + + Parameters + ---------- + group_list : list + A list of `cobra.Group` objects to add to the model. + """ + + def existing_filter(group): + if group.id in self.groups: + LOGGER.warning( + "Ignoring group '%s' since it already exists.", group.id) + return False + return True + + if isinstance(group_list, string_types) or \ + hasattr(group_list, "id"): + warn("need to pass in a list") + group_list = [group_list] + + pruned = DictList(filter(existing_filter, group_list)) + + for group in pruned: + group._model = self + for member in group.members: + # If the member is not associated with the model, add it + if isinstance(member, Metabolite): + if member not in self.metabolites: + self.add_metabolites([member]) + if isinstance(member, Reaction): + if member not in self.reactions: + self.add_reactions([member]) + # TODO(midnighter): `add_genes` method does not exist. + # if isinstance(member, Gene): + # if member not in self.genes: + # self.add_genes([member]) + + self.groups += [group] + + def remove_groups(self, group_list): + """Remove groups from the model. + + Members of each group are not removed + from the model (i.e. metabolites, reactions, and genes in the group + stay in the model after any groups containing them are removed). + + Parameters + ---------- + group_list : list + A list of `cobra.Group` objects to remove from the model. + """ + + if isinstance(group_list, string_types) or \ + hasattr(group_list, "id"): + warn("need to pass in a list") + group_list = [group_list] + + for group in group_list: + # make sure the group is in the model + if group.id not in self.groups: + LOGGER.warning("%r not in %r. Ignored.", group, self) + else: + self.groups.remove(group) + group._model = None + + def get_associated_groups(self, element): + """Returns a list of groups that an element (reaction, metabolite, gene) + is associated with. + + Parameters + ---------- + element: `cobra.Reaction`, `cobra.Metabolite`, or `cobra.Gene` + + Returns + ------- + list of `cobra.Group` + All groups that the provided object is a member of + """ + # check whether the element is associated with the model + return [g for g in self.groups if element in g.members] + def add_cons_vars(self, what, **kwargs): """Add constraints and variables to the model's mathematical problem. @@ -922,6 +1064,7 @@ def repair(self, rebuild_index=True, rebuild_relationships=True): self.reactions._generate_index() self.metabolites._generate_index() self.genes._generate_index() + self.groups._generate_index() if rebuild_relationships: for met in self.metabolites: met._reaction.clear() @@ -932,8 +1075,9 @@ def repair(self, rebuild_index=True, rebuild_relationships=True): met._reaction.add(rxn) for gene in rxn._genes: gene._reaction.add(rxn) + # point _model to self - for l in (self.reactions, self.genes, self.metabolites): + for l in (self.reactions, self.genes, self.metabolites, self.groups): for e in l: e._model = self @@ -1108,6 +1252,9 @@ def _repr_html_(self): Number of reactions {num_reactions} + + Number of groups + {num_groups} Objective expression {objective} @@ -1120,6 +1267,7 @@ def _repr_html_(self): address='0x0%x' % id(self), num_metabolites=len(self.metabolites), num_reactions=len(self.reactions), + num_groups=len(self.groups), objective=format_long_string(str(self.objective.expression), 100), compartments=", ".join( v if v else k for k, v in iteritems(self.compartments) diff --git a/cobra/manipulation/delete.py b/cobra/manipulation/delete.py index 6650aa3d7..721a31eb7 100644 --- a/cobra/manipulation/delete.py +++ b/cobra/manipulation/delete.py @@ -230,4 +230,8 @@ def remove_genes(cobra_model, gene_list, remove_reactions=True): reaction.gene_reaction_rule = new_rule for gene in gene_set: cobra_model.genes.remove(gene) + # remove reference to the gene in all groups + associated_groups = cobra_model.get_associated_groups(gene) + for group in associated_groups: + group.remove(gene) cobra_model.remove_reactions(target_reactions) diff --git a/cobra/test/test_core/test_core_reaction.py b/cobra/test/test_core/test_core_reaction.py index 18dc2381c..892eaf985 100644 --- a/cobra/test/test_core/test_core_reaction.py +++ b/cobra/test/test_core/test_core_reaction.py @@ -289,6 +289,7 @@ def test_copy(model): for gene in copied.genes: assert gene is not model.genes.get_by_id(gene.id) assert gene.model is not model + assert len(model.get_associated_groups(copied.id)) == 0 def test_iadd(model): diff --git a/cobra/test/test_core/test_group.py b/cobra/test/test_core/test_group.py new file mode 100644 index 000000000..18d50644b --- /dev/null +++ b/cobra/test/test_core/test_group.py @@ -0,0 +1,35 @@ +# -*- coding: utf-8 -*- + +"""Test functions of model.py""" + + +import pytest + +from cobra.core import Group + + +def test_group_add_elements(model): + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + # number of member sin group should equal the number of reactions + # assigned to the group + assert len(group.members) == num_members + + # Choose an overlapping, larger subset of reactions for the group + num_total_members = 12 + reactions_for_larger_group = model.reactions[0:num_total_members] + group.add_members(reactions_for_larger_group) + assert len(group.members) == num_total_members + + +def test_group_kind(): + group = Group("arbitrary_group1") + with pytest.raises(ValueError) as excinfo: + group.kind = "non-SBML compliant group kind" + assert "Kind can only by one of:" in str(excinfo.value) + + group.kind = "collection" + assert group.kind == "collection" diff --git a/cobra/test/test_core/test_model.py b/cobra/test/test_core/test_model.py index b5b21e4c1..1f798fa5b 100644 --- a/cobra/test/test_core/test_model.py +++ b/cobra/test/test_core/test_model.py @@ -15,7 +15,7 @@ from optlang.symbolics import Zero import cobra.util.solver as su -from cobra.core import Metabolite, Model, Reaction +from cobra.core import Metabolite, Model, Reaction, Group from cobra.exceptions import OptimizationError from cobra.util.solver import SolverNotFound, set_objective, solvers @@ -324,6 +324,73 @@ def test_remove_gene(model): assert target_gene not in reaction.genes +def test_group_model_reaction_association(model): + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + model.add_groups([group]) + # group should point to and be associated with the model + assert group._model is model + assert group in model.groups + + # model.get_associated_groups should find the group for each reaction + # we added to the group + for reaction in reactions_for_group: + assert group in model.get_associated_groups(reaction) + + # remove the group from the model and check that reactions are no + # longer associated with the group + model.remove_groups([group]) + assert group not in model.groups + assert group._model is not model + for reaction in reactions_for_group: + assert group not in model.get_associated_groups(reaction) + + +def test_group_members_add_to_model(model): + # remove a few reactions from the model and add them to a new group + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + model.remove_reactions(reactions_for_group, remove_orphans=False) + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + # the old reactions should not be in the model + for reaction in reactions_for_group: + assert reaction not in model.reactions + + # add the group to the model and check that the reactions were added + model.add_groups([group]) + assert group in model.groups + for reaction in reactions_for_group: + assert reaction in model.reactions + + +def test_group_loss_of_elements(model): + # when a metabolite, reaction, or gene is removed from a model, it + # should no longer be a member of any groups + num_members_each = 5 + elements_for_group = model.reactions[0:num_members_each] + elements_for_group.extend(model.metabolites[0:num_members_each]) + elements_for_group.extend(model.genes[0:num_members_each]) + group = Group("arbitrary_group1") + group.add_members(elements_for_group) + group.kind = "collection" + model.add_groups([group]) + + remove_met = model.metabolites[0] + model.remove_metabolites([remove_met]) + remove_rxn = model.reactions[0] + model.remove_reactions([remove_rxn]) + remove_gene = model.genes[0] + remove_gene.remove_from_model() + assert remove_met not in group.members + assert remove_rxn not in group.members + assert remove_gene not in group.members + + def test_exchange_reactions(model): assert set(model.exchanges) == set([rxn for rxn in model.reactions if rxn.id.startswith("EX")]) diff --git a/tox.ini b/tox.ini index d3745cf69..f35bbd733 100644 --- a/tox.ini +++ b/tox.ini @@ -46,3 +46,6 @@ deps= isort commands= isort --check-only --diff --recursive {toxinidir}/cobra + +[pep8] +max-line-length = 80 From 3d88bfd40577eefb4d9fce02dbe8db62154b9301 Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:21:18 +0100 Subject: [PATCH 032/166] fix: update method name --- cobra/core/gene.py | 2 +- cobra/core/model.py | 2 +- cobra/manipulation/delete.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/core/gene.py b/cobra/core/gene.py index 3c2ca703e..938780d67 100644 --- a/cobra/core/gene.py +++ b/cobra/core/gene.py @@ -252,7 +252,7 @@ def remove_from_model(self, model=None, # remove reference to the gene in all groups associated_groups = self._model.get_associated_groups(self) for group in associated_groups: - group.remove(self) + group.remove_members(self) self._model.genes.remove(self) self._model = None diff --git a/cobra/core/model.py b/cobra/core/model.py index 2f5bba85a..19df7ca09 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -735,7 +735,7 @@ def remove_reactions(self, reactions, remove_orphans=False): # remove reference to the reaction in all groups associated_groups = self.get_associated_groups(reaction) for group in associated_groups: - group.remove(reaction) + group.remove_members(reaction) def add_groups(self, group_list): """Add groups to the model. diff --git a/cobra/manipulation/delete.py b/cobra/manipulation/delete.py index 721a31eb7..de7d05453 100644 --- a/cobra/manipulation/delete.py +++ b/cobra/manipulation/delete.py @@ -233,5 +233,5 @@ def remove_genes(cobra_model, gene_list, remove_reactions=True): # remove reference to the gene in all groups associated_groups = cobra_model.get_associated_groups(gene) for group in associated_groups: - group.remove(gene) + group.remove_members(gene) cobra_model.remove_reactions(target_reactions) From 4087b841f396311ef6d42f62a02480a6968c0021 Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:21:44 +0100 Subject: [PATCH 033/166] chore: update model files --- cobra/test/data/iJO1366.pickle | Bin 1810487 -> 1735258 bytes cobra/test/data/mini.json | 10 +-- cobra/test/data/mini.mat | Bin 17688 -> 17600 bytes cobra/test/data/mini.pickle | Bin 33312 -> 31609 bytes cobra/test/data/mini_cobra.xml | 90 ++++++++++++------------- cobra/test/data/mini_fbc1.xml | 54 +++++++-------- cobra/test/data/mini_fbc2.xml.gz | Bin 5729 -> 5729 bytes cobra/test/data/raven.pickle | Bin 13310 -> 11551 bytes cobra/test/data/salmonella.pickle | Bin 2151186 -> 2076812 bytes cobra/test/data/textbook_fva.json | 2 +- cobra/test/data/textbook_pfba_fva.json | 2 +- cobra/test/data/update_pickles.py | 4 ++ 12 files changed, 83 insertions(+), 79 deletions(-) diff --git a/cobra/test/data/iJO1366.pickle b/cobra/test/data/iJO1366.pickle index 2e89067fafd2f50e371f66e91343435f3ae041af..c08a8b3e8d9c684fc4fdab14b4728111f833dc70 100644 GIT binary patch literal 1735258 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GENE_ASSOCIATION: b3603 or b2975

+

GENE ASSOCIATION: b3603 or b2975

@@ -232,8 +232,8 @@ - + @@ -241,8 +241,8 @@ - + @@ -250,15 +250,15 @@ -

GENE_ASSOCIATION: b2779

+

GENE ASSOCIATION: b2779

 - + @@ -266,8 +266,8 @@ - + @@ -285,8 +285,8 @@ - + @@ -304,8 +304,8 @@ - + @@ -323,8 +323,8 @@ - + @@ -332,15 +332,15 @@ -

GENE_ASSOCIATION: b1773 or b2097 or b2925

+

GENE ASSOCIATION: b1773 or b2097 or b2925

 - + @@ -348,8 +348,8 @@ - + @@ -357,18 +357,18 @@ -

GENE_ASSOCIATION: b1779

+

GENE ASSOCIATION: b1779

 - + - + @@ -376,8 +376,8 @@ - + @@ -385,12 +385,12 @@ -

GENE_ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

+

GENE ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

 - + @@ -402,8 +402,8 @@ - + @@ -411,7 +411,7 @@ -

GENE_ASSOCIATION: b0875 or s0001

+

GENE ASSOCIATION: b0875 or s0001

 @@ -426,8 +426,8 @@ - + @@ -435,17 +435,17 @@ -

GENE_ASSOCIATION: b2133 or b1380

+

GENE ASSOCIATION: b2133 or b1380

 - + - + @@ -453,8 +453,8 @@ - + @@ -462,12 +462,12 @@ -

GENE_ASSOCIATION: b3916 or b1723

+

GENE ASSOCIATION: b3916 or b1723

 - + @@ -480,8 +480,8 @@ - + @@ -489,7 +489,7 @@ -

GENE_ASSOCIATION: b4025

+

GENE ASSOCIATION: b4025

 @@ -504,8 +504,8 @@ - + @@ -513,12 +513,12 @@ -

GENE_ASSOCIATION: b2926

+

GENE ASSOCIATION: b2926

 - + @@ -530,8 +530,8 @@ - + @@ -539,7 +539,7 @@ -

GENE_ASSOCIATION: b4395 or b3612 or b0755

+

GENE ASSOCIATION: b4395 or b3612 or b0755

 @@ -554,8 +554,8 @@ - + @@ -563,7 +563,7 @@ -

GENE_ASSOCIATION: b2987 or b3493

+

GENE ASSOCIATION: b2987 or b3493

 @@ -571,8 +571,8 @@ - + @@ -580,8 +580,8 @@ - + @@ -589,13 +589,13 @@ -

GENE_ASSOCIATION: b1854 or b1676

+

GENE ASSOCIATION: b1854 or b1676

 - + @@ -607,8 +607,8 @@ - + @@ -616,7 +616,7 @@ -

GENE_ASSOCIATION: b3919

+

GENE ASSOCIATION: b3919

 @@ -631,8 +631,8 @@ - + diff --git a/cobra/test/data/mini_fbc1.xml b/cobra/test/data/mini_fbc1.xml index 58fb4bc9c..02ae563bf 100644 --- a/cobra/test/data/mini_fbc1.xml +++ b/cobra/test/data/mini_fbc1.xml @@ -313,14 +313,14 @@ - + -

GENE_ASSOCIATION: b3603 or b2975

+

GENE ASSOCIATION: b3603 or b2975

 @@ -328,22 +328,22 @@ - + -

GENE_ASSOCIATION: b2779

+

GENE ASSOCIATION: b2779

 - + @@ -373,43 +373,43 @@ -

GENE_ASSOCIATION: b1773 or b2097 or b2925

+

GENE ASSOCIATION: b1773 or b2097 or b2925

 - + -

GENE_ASSOCIATION: b1779

+

GENE ASSOCIATION: b1779

 - + - + -

GENE_ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

+

GENE ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

 - + @@ -419,7 +419,7 @@ -

GENE_ASSOCIATION: b0875 or s0001

+

GENE ASSOCIATION: b0875 or s0001

 @@ -432,28 +432,28 @@ -

GENE_ASSOCIATION: b2133 or b1380

+

GENE ASSOCIATION: b2133 or b1380

 - + - + -

GENE_ASSOCIATION: b3916 or b1723

+

GENE ASSOCIATION: b3916 or b1723

 - + @@ -464,7 +464,7 @@ -

GENE_ASSOCIATION: b4025

+

GENE ASSOCIATION: b4025

 @@ -477,12 +477,12 @@ -

GENE_ASSOCIATION: b2926

+

GENE ASSOCIATION: b2926

 - + @@ -492,7 +492,7 @@ -

GENE_ASSOCIATION: b4395 or b3612 or b0755

+

GENE ASSOCIATION: b4395 or b3612 or b0755

 @@ -505,7 +505,7 @@ -

GENE_ASSOCIATION: b2987 or b3493

+

GENE ASSOCIATION: b2987 or b3493

 @@ -513,20 +513,20 @@ - + -

GENE_ASSOCIATION: b1854 or b1676

+

GENE ASSOCIATION: b1854 or b1676

 - + @@ -536,7 +536,7 @@ -

GENE_ASSOCIATION: b3919

+

GENE ASSOCIATION: b3919

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zLFldDb<9(a$Ty9*j*=(fX-7Kr>4ih_HGds$44gsa#(<|(@~ArNC{0;&_UPpL1AUV^ zd-t~_CCSIrD|wBabMzu3%T&E>Z;`*cl1Ek2z39$fYu~cvo@)pAQ*j?v7dWDMcx>Hn zZGFX(^ShKI{ZgTle2uT@eo%3tBk~vTyP5OkN_IqV{dHscjQLf3E%(V~Iifb*HXV6! w%1ge;%^7x}LvMj45316RbjEUh{ov2D Date: Wed, 27 Feb 2019 15:25:58 +0100 Subject: [PATCH 034/166] fixing pep8 issues --- cobra/io/sbmlnew.py | 172 +++++++++++++++++------------ cobra/test/test_io/test_sbmlnew.py | 6 +- 2 files changed, 108 insertions(+), 70 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 84812ca19..1da95ddc8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -49,10 +49,14 @@ class CobraSBMLError(Exception): Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", - [Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, exponent=1), - Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), - Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] - ) + [ + Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, + exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, + exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, + exponent=-1) + ]) # ---------------------------------------------------------- # Functions for id replacements (import/export) # ---------------------------------------------------------- @@ -152,13 +156,15 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ try: doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) + return _sbml_to_model(doc, number=number, + f_replace=f_replace, **kwargs) except Exception: print(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a detailed " - "report using the `cobra.io.sbml3.validate_sbml_model` function " - "or using the online validator at http://sbml.org/validator") + "Something went wrong reading the SBML model. You can get a " + "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "function or using the online validator at " + "http://sbml.org/validator") def _get_doc_from_filename(filename): @@ -186,7 +192,8 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, + f_replace=F_REPLACE, **kwargs): """Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -218,8 +225,8 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE if not use_fbc_package: # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2, using legacy writer. No support from " - "here on.") + LOGGER.warning("Constrained based models should be stored with fbc-v2," + " using legacy writer. No support from here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) else: doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) @@ -260,10 +267,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): fbc_version = doc_fbc.getPackageVersion() if fbc_version == 1: - LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" + " using fbc-v2)") conversion_properties = libsbml.ConversionProperties() - conversion_properties.addOption( - "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") + conversion_properties.addOption("convert fbc v1 to fbc v2", True, + "Convert FBC-v1 model to FBC-v2") result = doc.convert(conversion_properties) if result != libsbml.LIBSBML_OPERATION_SUCCESS: raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") @@ -298,7 +306,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly discouraged '%s" % s) + LOGGER.warning("Use of charge attribute is highly " + "discouraged '%s" % s) met.charge = s.getCharge() else: if met.notes and 'CHARGE' in met.notes: @@ -325,7 +334,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + for gp in model_fbc.getListOfGeneProducts(): gid = gp.id if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) @@ -337,17 +346,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cmodel.genes.append(gene) # GPR rules - def process_association(association): + def process_association(ass): """ Recursively convert gpr association to a gpr string. """ - if association.isFbcOr(): + if ass.isFbcOr(): return " ".join( - ["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"] + ["(", ' or '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"] ) - elif association.isFbcAnd(): + elif ass.isFbcAnd(): return " ".join( - ["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) - elif association.isGeneProductRef(): - gid = association.getGeneProduct() + ["(", ' and '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"]) + elif ass.isGeneProductRef(): + gid = ass.getGeneProduct() if f_replace and F_GENE in f_replace: return f_replace[F_GENE](gid) else: @@ -373,20 +384,24 @@ def process_association(association): if r_fbc: # information in fbc # FIXME: remove code duplication in this section - lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") - ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), + "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), + "upperFluxBound") p_lb = model.getParameter(lb_id) p_ub = model.getParameter(ub_id) if p_lb.constant and (p_lb.value is not None): reaction.lower_bound = p_lb.value else: - raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_lb, r)) + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_lb, r)) if p_ub.constant and (p_ub.value is not None): reaction.upper_bound = p_ub.value else: - raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_ub, r)) elif r.isSetKineticLaw(): # sometime information encoded in kinetic laws @@ -395,12 +410,12 @@ def process_association(association): if p_lb: reaction.lower_bound = p_lb.value else: - raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) p_ub = klaw.getParameter("UPPER_BOUND") if p_ub: reaction.upper_bound = p_ub.value else: - raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -413,26 +428,30 @@ def process_association(association): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + stoichiometry[sid] -= number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + stoichiometry[sid] += number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) + LOGGER.warning("Boundary metabolite '%s' used in " + "reaction '%s'" % (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) + LOGGER.warning("Ignoring unknown metabolite '%s' in " + "reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -440,9 +459,11 @@ def process_association(association): # GPR if r_fbc: gpr = '' - gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation + # type: libsbml.GeneProductAssociation + gpa = r_fbc.getGeneProductAssociation() if gpa is not None: - association = gpa.getAssociation() # type: libsbml.FbcAssociation + # type: libsbml.FbcAssociation + association = gpa.getAssociation() gpr = process_association(association) else: # fallback to notes information @@ -463,7 +484,8 @@ def process_association(association): # Objective if model_fbc: - obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives + # type: libsbml.ListOfObjectives + obj_list = model_fbc.getListOfObjectives() if obj_list is None: LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: @@ -477,16 +499,20 @@ def process_association(association): coefficients = {} - for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + # type: libsbml.FluxObjective + for flux_obj in obj.getListOfFluxObjectives(): rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rid) + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) try: - coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + coefficients[objective_reaction] = number( + flux_obj.getCoefficient() + ) except ValueError as e: LOGGER.warning(str(e)) set_objective(cmodel, coefficients) @@ -531,7 +557,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Units if units: - flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: unit = flux_udef.createUnit() # type: libsbml.Unit @@ -594,9 +621,12 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): min_value = LOWER_BOUND max_value = UPPER_BOUND - _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=LOWER_BOUND_ID, + value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, + value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, + value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments for cid, name in iteritems(cobra_model.compartments): @@ -684,7 +714,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation + # type: libsbml.GeneProductAssociation + gpa = r_fbc.createGeneProductAssociation() # replace ids if f_replace and F_GENE_REV in f_replace: tokens = gpr.split(' ') @@ -697,7 +728,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: - flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective + # type: libsbml.FluxObjective + flux_obj = objective.createFluxObjective() flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -751,10 +783,13 @@ def _parse_notes(notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", - "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", "BQB_UNKNOWN") +BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN") def annotate_cobra_from_sbase(cobj, sbase): @@ -785,19 +820,12 @@ def annotate_cobra_from_sbase(cobj, sbase): for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - # matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) - # if len(matches) == 0: - # LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - # % uri) - # continue - # provider, identifier = matches[0] - # FIXME: read and store the qualifier tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": - LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - % uri) + LOGGER.warning("%s does not conform to " + "http(s)://identifiers.org/collection/id" % uri) continue provider, identifier = tokens[3], tokens[4] @@ -834,7 +862,8 @@ def annotate_sbase_from_cobra(sbase, cobj): for provider, identifiers in iteritems(cobj.annotation): if provider in ["SBO", "sbo"]: if provider == "SBO": - logging.warning("'SBO' provider is deprecated, use 'sbo' provider instead") + logging.warning("'SBO' provider is deprecated, " + "use 'sbo' provider instead") sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): @@ -848,8 +877,10 @@ def annotate_sbase_from_cobra(sbase, cobj): elif qualifier_type == libsbml.MODEL_QUALIFIER: cv.setModelQualifierType(qualifier) else: - raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, + identifier)) sbase.addCVTerm(cv) @@ -892,9 +923,11 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, If the file is not a valid SBML Level 3 file with FBC. """ # store errors - errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} + errors = {key: [] for key in ("validator", "warnings", "other", + "SBML errors")} if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING"]: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: errors[key] = [] def err(err_msg, group="validator"): @@ -908,8 +941,10 @@ def err(err_msg, group="validator"): if use_libsbml: # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) # validate the document if internal_consistency: @@ -968,7 +1003,8 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), 'code', + k, error.getCategoryAsString(), package, error.getLine(), + 'code', '-' * 60, error.getSeverityAsString(), error.getShortMessage(), error.getMessage()) diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py index 3d03d8f8c..2871a3675 100644 --- a/cobra/test/test_io/test_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -93,7 +93,8 @@ def compare_models(cls, name, model1, model2): # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() - assert abs(solution1.objective_value - solution2.objective_value) < 0.001 + assert abs(solution1.objective_value - + solution2.objective_value) < 0.001 # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 @@ -103,7 +104,8 @@ def compare_models(cls, name, model1, model2): def extra_comparisons(cls, name, model1, model2): assert model1.compartments == model2.compartments - # FIXME: problems of duplicate annotations in test data ('cas': ['56-65-5', '56-65-5']) + # FIXME: problems of duplicate annotations in test data + # ('cas': ['56-65-5', '56-65-5']) # assert dict(model1.metabolites[4].annotation) == dict( # model2.metabolites[4].annotation) d1 = model1.reactions[4].annotation From 6d95ad1e7c440af0d99bed43c98d744079b85db1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 15:38:45 +0100 Subject: [PATCH 035/166] fixing pep8 issues --- cobra/test/test_io/test_sbmlnew.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py index 2871a3675..3fe91e560 100644 --- a/cobra/test/test_io/test_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -158,7 +158,7 @@ def io_trial(request, data_directory): reference_model = None if request.param.reference_file: with open(join(data_directory, request.param.reference_file), - "rb") as infile: + "rb") as infile: reference_model = load(infile) test_model = request.param.read_function(join(data_directory, request.param.test_file)) From 6a1f4421b48d457ca48aa0ae0389aa4e133336d2 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 16:03:59 +0100 Subject: [PATCH 036/166] latest changes --- cobra/io/sbmlnew.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 1da95ddc8..f5a6a6786 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -783,13 +783,13 @@ def _parse_notes(notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", +BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN") + "BQB_UNKNOWN"]) def annotate_cobra_from_sbase(cobj, sbase): @@ -834,7 +834,8 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = [annotation[provider]] annotation[provider].append(identifier) else: - annotation[provider] = [identifier] + # FIXME: always in list + annotation[provider] = identifier def annotate_sbase_from_cobra(sbase, cobj): From 1f1fb0eca4acf3b55615ffbca2ac6bf71e7c5671 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 11:13:06 +0100 Subject: [PATCH 037/166] fixme comments added --- cobra/io/sbmlnew.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f5a6a6786..84acc252c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -5,6 +5,10 @@ - The SBML exporter writes SBML L3 models. - Annotation information is stored on the cobrapy objects - Information from the group package is read + + +TODO: read and write from filehandle + """ from __future__ import absolute_import @@ -178,6 +182,8 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ + # FIXME: read and write from filehandle + if os.path.exists(filename): doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument elif isinstance(filename, string_types): From 5f996c5247101b7719f54c5d7dca79ff23a290b8 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 12:18:47 +0100 Subject: [PATCH 038/166] reading SBML meta information --- cobra/io/sbmlnew.py | 78 +++++++++++++++++++++++++++++++++++---------- 1 file changed, 62 insertions(+), 16 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 84acc252c..f5da6fbc3 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -29,6 +29,7 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 + class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -286,6 +287,49 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cmodel = Model(model.id) cmodel.name = model.name + # meta information + meta = { + + "level": model.getLevel(), + "version": model.getVersion(), + "packages": [] + } + # History + creators = [] + created = None + if model.isSetModelHistory(): + history = model.getModelHistory() # type: libsbml.ModelHistory + + if history.isSetCreatedDate(): + created = history.getCreatedDate() + + for c in history.getListCreators(): # type: libsbml.ModelCreator + creators.append({ + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "email": c.getEmail() if c.isSetEmail() else None, + }) + + meta["creators"] = creators + meta["created"] = created + + info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) + packages = {} + for k in range(doc.getNumPlugins()): + plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin + key, value = plugin.getPackageName(), plugin.getPackageVersion() + packages[key] = value + info += ", {}-v{}".format(key, value) + + meta["packages"] = packages + meta["info"] = info + cmodel._sbml = meta + + # notes and annotations + cmodel.notes = _parse_notes(model.getNotesString()) + annotate_cobra_from_sbase(cmodel, model) + # Compartments cmodel.compartments = {c.id: c.name for c in model.compartments} @@ -299,12 +343,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name + met.notes = _parse_notes(s.getNotesString()) + annotate_cobra_from_sbase(met, s) + met.compartment = s.compartment - # parse notes in notes dictionary - notes = s.getNotesString() - if notes and len(notes) > 0: - met.notes = _parse_notes(notes) s_fbc = s.getPlugin("fbc") if s_fbc: @@ -333,7 +376,6 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): if s.getBoundaryCondition() is True: boundary_ids.add(s.id) - annotate_cobra_from_sbase(met, s) metabolites.append(met) cmodel.add_metabolites(metabolites) @@ -465,8 +507,7 @@ def process_association(ass): # GPR if r_fbc: gpr = '' - # type: libsbml.GeneProductAssociation - gpa = r_fbc.getGeneProductAssociation() + gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation if gpa is not None: # type: libsbml.FbcAssociation association = gpa.getAssociation() @@ -482,6 +523,7 @@ def process_association(ass): gpr = gpr[1:-1].strip() reaction.gene_reaction_rule = gpr + print("read:", gpr) try: cmodel.add_reactions(reactions) @@ -490,8 +532,7 @@ def process_association(ass): # Objective if model_fbc: - # type: libsbml.ListOfObjectives - obj_list = model_fbc.getListOfObjectives() + obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives if obj_list is None: LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: @@ -505,8 +546,7 @@ def process_association(ass): coefficients = {} - # type: libsbml.FluxObjective - for flux_obj in obj.getListOfFluxObjectives(): + for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) @@ -730,7 +770,10 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): tokens[k] = f_replace[F_GENE_REV](tokens[k]) gpr = " ".join(tokens) - gpa.setAssociation(gpr) + + res = gpa.setAssociation(gpr) + print("write", gpr, res) + # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: @@ -777,10 +820,13 @@ def _parse_notes(notes): ------- dict of notes """ - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} + if notes and len(notes) > 0: + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} # ---------------------- From 35457721dba5f94ac3f694ad3d416f8b9d3fd54e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 12:55:54 +0100 Subject: [PATCH 039/166] simplified handling of annotations and notes --- cobra/io/sbmlnew.py | 80 ++++++++++++++++++++++----------------------- 1 file changed, 39 insertions(+), 41 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f5da6fbc3..8b56aa01b 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,9 +6,6 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read - -TODO: read and write from filehandle - """ from __future__ import absolute_import @@ -29,7 +26,6 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 - class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -313,6 +309,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["creators"] = creators meta["created"] = created + meta["notes"] = _parse_notes(doc) info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) packages = {} @@ -322,13 +319,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): packages[key] = value info += ", {}-v{}".format(key, value) - meta["packages"] = packages meta["info"] = info + meta["packages"] = packages + meta["notes"] = _parse_notes(doc) + meta["annotation"] = _parse_annotations(doc) cmodel._sbml = meta # notes and annotations - cmodel.notes = _parse_notes(model.getNotesString()) - annotate_cobra_from_sbase(cmodel, model) + cmodel.notes = _parse_notes(model) + cmodel.annotation = _parse_annotations(model) # Compartments cmodel.compartments = {c.id: c.name for c in model.compartments} @@ -343,13 +342,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name - met.notes = _parse_notes(s.getNotesString()) - annotate_cobra_from_sbase(met, s) - + met.notes = _parse_notes(s) + met.annotation = _parse_annotations(s) met.compartment = s.compartment - - s_fbc = s.getPlugin("fbc") + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin if s_fbc: met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() @@ -382,15 +379,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): + for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct gid = gp.id if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) gene = Gene(gid) gene.name = gp.name if gene.name is None: - gene.name = gp.get - annotate_cobra_from_sbase(gene, gp) + gene.name = gp.getId() + gene.annotation = _parse_annotations(gp) + gene.notes = _parse_notes(gp) + cmodel.genes.append(gene) # GPR rules @@ -420,18 +419,13 @@ def process_association(ass): rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbase(reaction, r) - - # parse notes in notes dictionary - notes = r.getNotesString() - if notes and len(notes) > 0: - reaction.notes = _parse_notes(notes) + reaction.annotation = _parse_annotations(r) + reaction.notes = _parse_notes(r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin if r_fbc: - # information in fbc - # FIXME: remove code duplication in this section + # bounds in fbc lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), @@ -452,7 +446,7 @@ def process_association(ass): "reaction '%s" % (p_ub, r)) elif r.isSetKineticLaw(): - # sometime information encoded in kinetic laws + # some legacy models encode bounds in kinetic laws klaw = r.getKineticLaw() # type: libsbml.KineticLaw p_lb = klaw.getParameter("LOWER_BOUND") if p_lb: @@ -470,7 +464,7 @@ def process_association(ass): reactions.append(reaction) - # parse equation (stochiomtry) + # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -491,6 +485,10 @@ def process_association(ass): # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: + + # FIXME: THIS IS INCORRECT BEHAVIOUR + # boundary species must be created but additional exchange + # reactions must be added to the model if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " "reaction '%s'" % (met_id, reaction.id)) @@ -523,12 +521,8 @@ def process_association(ass): gpr = gpr[1:-1].strip() reaction.gene_reaction_rule = gpr - print("read:", gpr) - try: - cmodel.add_reactions(reactions) - except ValueError as e: - LOGGER.warning(str(e)) + cmodel.add_reactions(reactions) # Objective if model_fbc: @@ -809,17 +803,21 @@ def _check_required(sbase, value, attribute): return value -def _parse_notes(notes): +# ---------------------- +# Notes & Annotations +# ---------------------- +def _parse_notes(sbase): """Creates dictionary of notes. Parameters ---------- - notes : + sbase : libsbml.SBase Returns ------- dict of notes """ + notes = sbase.getNotesString() if notes and len(notes) > 0: pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) @@ -829,9 +827,6 @@ def _parse_notes(notes): return {} -# ---------------------- -# Annotations -# ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" @@ -844,20 +839,21 @@ def _parse_notes(notes): "BQB_UNKNOWN"]) -def annotate_cobra_from_sbase(cobj, sbase): - """Annotate a cobra object from a given SBase object. +def _parse_annotations(sbase): + """Parses cobra annotations from a given SBase object. Annotations are dictionaries with the providers as keys. - Parameters ---------- - cobj : cobra object (Reaction, Metabolite, Compartment, Model) - Cobra core object on which the annotations are stored. sbase : libsbml.SBase SBase from which the SBML annotations are read + + Returns + ------- + dict (annotation dictionary) """ - annotation = cobj.annotation + annotation = {} # SBO term if sbase.isSetSBOTerm(): @@ -889,6 +885,8 @@ def annotate_cobra_from_sbase(cobj, sbase): # FIXME: always in list annotation[provider] = identifier + return annotation + def annotate_sbase_from_cobra(sbase, cobj): """Annotate SBase based on cobra object annotations. From fd986c0a0514e0a889a30ad17abf399072118434 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 14:08:46 +0100 Subject: [PATCH 040/166] support for filehandles --- cobra/io/sbmlnew.py | 27 +++++++++++++++++---------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 8b56aa01b..aaba22c70 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -141,7 +141,7 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): Parameters ---------- - filename : path to SBML file or SBML string + filename : path to SBML file, or SBML string, or SBML file handle SBML which is read into cobra model number: data type of stoichiometry: {float, int} In which data type should the stoichiometry be parsed. @@ -154,6 +154,13 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): Returns ------- cobra.core.Model + + Notes + ----- + Provided file handles cannot be opened in binary mode, i.e., use + with open(path, "r" as f): + read_sbml_model(f) + File handles to compressed files are not supported yet. """ try: doc = _get_doc_from_filename(filename) @@ -173,19 +180,19 @@ def _get_doc_from_filename(filename): Parameters ---------- - filename : path to SBML file or SBML string + filename : path to SBML, or SBML string, or filehandle Returns ------- libsbml.SBMLDocument """ - # FIXME: read and write from filehandle - - if os.path.exists(filename): - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument - elif isinstance(filename, string_types): - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) + if isinstance(filename, string_types): + if os.path.exists(filename): + # SBML as file + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + else: + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) elif hasattr(filename, "read"): # File handle doc = libsbml.readSBMLFromString(filename.read()) @@ -229,7 +236,7 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc LOGGER.warning("Constrained based models should be stored with fbc-v2," - " using legacy writer. No support from here on.") + "By setting 'use_fbc_package' using legacy writer. No support from here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) else: doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) From e3b89679e16baaecdfaa1b54cbcef78ded29a465 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 15:04:55 +0100 Subject: [PATCH 041/166] updated handling of notes and meta information --- cobra/io/sbmlnew.py | 218 +++++++++++++++++++++++++++----------------- 1 file changed, 133 insertions(+), 85 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index aaba22c70..e0676fc49 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,6 +6,14 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read +TODO: support writing to file handles +TODO: fix failing tests + +TODO: update annotation format (and support qualifiers) +TODO: write groups information +TODO: read groups information +TODO: write compartment annotations and notes +TODO: support compression on file handles """ from __future__ import absolute_import @@ -23,8 +31,6 @@ from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula -from .sbml import write_cobra_model_to_sbml_file as write_sbml2 - class CobraSBMLError(Exception): """ SBML error class. """ @@ -111,9 +117,9 @@ def _f_reaction_rev(s, prefix="R_"): } -# ---------------------------------------------------------- - - +# ---------------------- +# Read SBML +# ---------------------- def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """Reads SBML model from given filename. @@ -202,47 +208,6 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, - f_replace=F_REPLACE, **kwargs): - """Writes cobra model to filename. - - The created model is SBML level 3 version 1 (L1V3) with - fbc package v2 (fbc-v2). - - If the given filename ends with the suffix ".gz" (for example, - "myfile.xml.gz"), libSBML assumes the caller wants the file to be - written compressed in gzip format. Similarly, if the given filename - ends with ".zip" or ".bz2", libSBML assumes the caller wants the - file to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be written uncompressed. Special - considerations for the zip format: If the given filename ends with - ".zip", the file placed in the zip archive will have the suffix - ".xml" or ".sbml". For example, the file in the zip archive will - be named "test.xml" if the given filename is "test.xml.zip" or - "test.zip". Similarly, the filename in the archive will be - "test.sbml" if the given filename is "test.sbml.zip". - - Parameters - ---------- - cobra_model : cobra.core.Model - Model instance which is written to SBML - filename : string - path to which the model is written - use_fbc_package : boolean {True, False} - should the fbc package be used - f_replace: dict of replacement functions for id replacement - """ - if not use_fbc_package: - # FIXME: get completely rid of the legacy non-sense - # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2," - "By setting 'use_fbc_package' using legacy writer. No support from here on.") - write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - else: - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) - - def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): """Creates cobra model from SBMLDocument. @@ -287,12 +252,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model - cmodel = Model(model.id) - cmodel.name = model.name + cobra_model = Model(model.id) + cobra_model.name = model.name # meta information meta = { - + "model.id": model.getId(), "level": model.getLevel(), "version": model.getVersion(), "packages": [] @@ -317,27 +282,31 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["creators"] = creators meta["created"] = created meta["notes"] = _parse_notes(doc) + meta["notes"] = _parse_notes(doc) + meta["annotation"] = _parse_annotations(doc) - info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) + info = "<{}> SBML L{}V{}".format(model.getId(), + model.getLevel(), model.getVersion()) packages = {} for k in range(doc.getNumPlugins()): plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin key, value = plugin.getPackageName(), plugin.getPackageVersion() packages[key] = value info += ", {}-v{}".format(key, value) - + if key not in ["fbc", "groups"]: + LOGGER.warning("SBML package '{}' not supported by cobrapy," + "information is not parsed".format(key)) meta["info"] = info meta["packages"] = packages - meta["notes"] = _parse_notes(doc) - meta["annotation"] = _parse_annotations(doc) - cmodel._sbml = meta + cobra_model._sbml = meta + print("READ", cobra_model._sbml["info"]) # notes and annotations - cmodel.notes = _parse_notes(model) - cmodel.annotation = _parse_annotations(model) + cobra_model.notes = _parse_notes(model) + cobra_model.annotation = _parse_annotations(model) # Compartments - cmodel.compartments = {c.id: c.name for c in model.compartments} + cobra_model.compartments = {c.id: c.name for c in model.compartments} # Species boundary_ids = set() @@ -382,7 +351,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): metabolites.append(met) - cmodel.add_metabolites(metabolites) + cobra_model.add_metabolites(metabolites) # Genes if model_fbc: @@ -397,7 +366,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gene.annotation = _parse_annotations(gp) gene.notes = _parse_notes(gp) - cmodel.genes.append(gene) + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -501,7 +470,7 @@ def process_association(ass): "reaction '%s'" % (met_id, reaction.id)) continue try: - metabolite = cmodel.metabolites.get_by_id(met_id) + metabolite = cobra_model.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in " "reaction %s" % (met_id, reaction.id)) @@ -529,7 +498,7 @@ def process_association(ass): reaction.gene_reaction_rule = gpr - cmodel.add_reactions(reactions) + cobra_model.add_reactions(reactions) # Objective if model_fbc: @@ -552,7 +521,7 @@ def process_association(ass): if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: - objective_reaction = cmodel.reactions.get_by_id(rid) + objective_reaction = cobra_model.reactions.get_by_id(rid) except KeyError: raise CobraSBMLError("Objective reaction '%s' " "not found" % rid) @@ -562,10 +531,48 @@ def process_association(ass): ) except ValueError as e: LOGGER.warning(str(e)) - set_objective(cmodel, coefficients) - cmodel.solver.objective.direction = obj_direction + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + + # TODO: parse groups - return cmodel + return cobra_model + + +# ---------------------- +# Write SBML +# ---------------------- +def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): + """Writes cobra model to filename. + + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement + """ + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) def _model_to_sbml(cobra_model, f_replace=None, units=True): @@ -602,6 +609,29 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if cobra_model.name is not None: model.setName(cobra_model.name) + # Meta information (ModelHistory) + print("WRITE", cobra_model._sbml["info"]) + if hasattr(cobra_model, "_sbml"): + meta = cobra_model._sbml + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta: + history.setCreatedDate(meta["created"]) + if "annotation" in meta: + _sbase_annotations(doc, meta["annotation"]) + _sbase_notes(doc, meta["notes"]) + if "creators" in meta: + for creator in meta["creators"]: + c = libsbml.ModelCreator() # type: libsbml.ModelCreator + if creator.get("familyName", None): + c.setFamilyName(creator["familyName"]) + if creator.get("givenName", None): + c.setFamilyName(creator["givenName"]) + if creator.get("organisation", None): + c.setFamilyName(creator["organisation"]) + if creator.get("email", None): + c.setFamilyName(creator["email"]) + history.addCreator(c) + # Units if units: # type: libsbml.UnitDefinition @@ -676,12 +706,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments + # FIXME: use first class compartment model for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment c.setId(cid) c.setName(name) c.setConstant(True) + # FIXME: write annotations and notes (from first class model) + # _sbase_notes(c, com.notes) + # _sbase_annotations(c, com.annotation) + # Species for met in cobra_model.metabolites: s = model.createSpecies() # type: libsbml.Species @@ -700,7 +735,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if met.formula is not None: s_fbc.setChemicalFormula(met.formula) - annotate_sbase_from_cobra(s, met) + _sbase_annotations(s, met.annotation) + _sbase_notes(s, met.notes) # Genes for gene in cobra_model.genes: @@ -715,7 +751,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gp.setName(gname) gp.setLabel(gid) - annotate_sbase_from_cobra(gp, gene) + _sbase_annotations(gp, gene.annotation) + _sbase_notes(gp, gene.notes) # Objective objective = model_fbc.createObjective() # type: libsbml.Objective @@ -734,8 +771,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r.setName(reaction.name) r.setFast(False) r.setReversible((reaction.lower_bound < 0)) - - annotate_sbase_from_cobra(r, reaction) + _sbase_annotations(r, reaction.annotation) + _sbase_notes(r, reaction.notes) # stoichiometry for metabolite, stoichiomety in iteritems(reaction._metabolites): @@ -775,7 +812,6 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): res = gpa.setAssociation(gpr) print("write", gpr, res) - # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: # type: libsbml.FluxObjective @@ -783,6 +819,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) + # TODO: write groups (with groups extension) + return doc @@ -811,7 +849,7 @@ def _check_required(sbase, value, attribute): # ---------------------- -# Notes & Annotations +# Notes # ---------------------- def _parse_notes(sbase): """Creates dictionary of notes. @@ -822,18 +860,27 @@ def _parse_notes(sbase): Returns ------- - dict of notes + notes str """ - notes = sbase.getNotesString() - if notes and len(notes) > 0: - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} - else: - return {} + return sbase.getNotesString() + +def _sbase_notes(sbase, notes): + """Set SBase notes based on cobra object notes. + Parameters + ---------- + sbase : libsbml.SBase + SBML object to set notes on + notes : notes object + notes information from cobra object + """ + sbase.setNotes(notes) + + +# ---------------------- +# Annotations +# ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" @@ -895,18 +942,18 @@ def _parse_annotations(sbase): return annotation -def annotate_sbase_from_cobra(sbase, cobj): - """Annotate SBase based on cobra object annotations. +def _sbase_annotations(sbase, annotation): + """Set SBase annotations based on cobra annotations. Parameters ---------- sbase : libsbml.SBase SBML object to annotate - cobj : cobra object + annotation : cobra annotation structure cobra object with annotation information """ - if len(cobj.annotation) == 0: + if len(annotation) == 0: return # FIXME: currently no support for qualifiers @@ -917,7 +964,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId(meta_id) # rdf_items = [] - for provider, identifiers in iteritems(cobj.annotation): + for provider, identifiers in iteritems(annotation): if provider in ["SBO", "sbo"]: if provider == "SBO": logging.warning("'SBO' provider is deprecated, " @@ -939,6 +986,7 @@ def annotate_sbase_from_cobra(sbase, cobj): '%s' % qualifier) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + # FIXME: add a check that this worked sbase.addCVTerm(cv) From 5a0e7f943cf0f6a0ed47ce3bdfdfbe6aaadacf9a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 15:28:01 +0100 Subject: [PATCH 042/166] parsing legacy notes dictionary --- cobra/io/sbmlnew.py | 49 ++++++++++++++++++++++++++++++++++++--------- 1 file changed, 39 insertions(+), 10 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e0676fc49..c84601dad 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -319,6 +319,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name met.notes = _parse_notes(s) + met._notes = _parse_notes_dictionary(s) met.annotation = _parse_annotations(s) met.compartment = s.compartment @@ -332,17 +333,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): "discouraged '%s" % s) met.charge = s.getCharge() else: - if met.notes and 'CHARGE' in met.notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s" % s) + if 'CHARGE' in met._notes: + LOGGER.warning("Use of CHARGE note is discouraged '%s," + "use fbc:charge instead" % s) try: - met.charge = int(met.notes['CHARGE']) + met.charge = int(met._notes['CHARGE']) except ValueError: # handle nan, na, NA, ... pass - if met.notes and 'FORMULA' in met.notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s" % s) - met.formula = met.notes['FORMULA'] + if 'FORMULA' in met._notes: + LOGGER.warning("Use of FORMULA note is discouraged '%s," + "use fbc:chemicalFormula instead" % s) + met.formula = met._notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model @@ -397,6 +400,7 @@ def process_association(ass): reaction.name = r.name reaction.annotation = _parse_annotations(r) reaction.notes = _parse_notes(r) + reaction._notes = _parse_notes_dictionary(r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin @@ -488,9 +492,12 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction.notes.get('GENE_ASSOCIATION', '') - if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) + gpr = reaction._notes.get('GENE_ASSOCIATION', '') + if len(gpr) > 0: + LOGGER.warning("Use of GENE_ASSOCIATION note is " + "discouraged '%s, use fbc:gpr instead" % s) + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -865,6 +872,27 @@ def _parse_notes(sbase): return sbase.getNotesString() +def _parse_notes_dictionary(sbase): + """Creates dictionary of COBRA notes. + + Parameters + ---------- + sbase : libsbml.SBase + + Returns + ------- + dict of notes + """ + notes = sbase.getNotesString() + if notes and len(notes) > 0: + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} + + def _sbase_notes(sbase, notes): """Set SBase notes based on cobra object notes. @@ -875,7 +903,8 @@ def _sbase_notes(sbase, notes): notes : notes object notes information from cobra object """ - sbase.setNotes(notes) + if notes: + sbase.setNotes(notes) # ---------------------- From d2fd12cec6b010208743da266c7d1202fc0cd798 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 16:54:16 +0100 Subject: [PATCH 043/166] reading legacy GENE_ASSOCIATION --- cobra/io/sbmlnew.py | 135 ++++++++++++++++++++++++++++++++------------ 1 file changed, 98 insertions(+), 37 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c84601dad..9cae01a16 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,14 +6,21 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read -TODO: support writing to file handles +Parsing of fbc models was implemented as efficient as possible, whereas +(discouraged) fallback solutions are not optimized for efficiency. + + TODO: fix failing tests +TODO: support compression on file handles +TODO: support writing to file handles + + TODO: update annotation format (and support qualifiers) TODO: write groups information TODO: read groups information TODO: write compartment annotations and notes -TODO: support compression on file handles +TODO: better validation """ from __future__ import absolute_import @@ -192,10 +199,12 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ + print(filename) if isinstance(filename, string_types): if os.path.exists(filename): # SBML as file - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + doc = libsbml.readSBMLFromFile( + filename) # type: libsbml.SBMLDocument else: # SBML as string representation doc = libsbml.readSBMLFromString(filename) @@ -273,10 +282,10 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in history.getListCreators(): # type: libsbml.ModelCreator creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, - "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, - "email": c.getEmail() if c.isSetEmail() else None, + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "email": c.getEmail() if c.isSetEmail() else None, }) meta["creators"] = creators @@ -286,7 +295,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["annotation"] = _parse_annotations(doc) info = "<{}> SBML L{}V{}".format(model.getId(), - model.getLevel(), model.getVersion()) + model.getLevel(), model.getVersion()) packages = {} for k in range(doc.getNumPlugins()): plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin @@ -330,12 +339,13 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): else: if s.isSetCharge(): LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s" % s) + "discouraged '%s, use fbc:charge" + "instead." % s) met.charge = s.getCharge() else: if 'CHARGE' in met._notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s," - "use fbc:charge instead" % s) + LOGGER.warning("Use of CHARGE note is discouraged '%s, " + "use fbc:charge instead." % s) try: met.charge = int(met._notes['CHARGE']) except ValueError: @@ -343,8 +353,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if 'FORMULA' in met._notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s," - "use fbc:chemicalFormula instead" % s) + LOGGER.warning("Use of FORMULA note is discouraged '%s, " + "use fbc:chemicalFormula instead." % s) met.formula = met._notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -370,6 +380,26 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gene.notes = _parse_notes(gp) cobra_model.genes.append(gene) + else: + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + # fallback to notes information + + notes = _parse_notes_dictionary(reaction) + gpr = notes.get('GENE ASSOCIATION', '') + + if len(gpr) > 0: + gpr = gpr.replace("(", ";") + gpr = gpr.replace(")", ";") + gpr = gpr.replace("or", ";") + gpr = gpr.replace("and", ";") + gids = [t.strip() for t in gpr.split(';')] + # create missing genes + for gid in gids: + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -438,7 +468,11 @@ def process_association(ass): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) + + LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % r) + else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -492,9 +526,9 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction._notes.get('GENE_ASSOCIATION', '') + gpr = reaction._notes.get('GENE ASSOCIATION', '') if len(gpr) > 0: - LOGGER.warning("Use of GENE_ASSOCIATION note is " + LOGGER.warning("Use of GENE ASSOCIATION note is " "discouraged '%s, use fbc:gpr instead" % s) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -508,6 +542,8 @@ def process_association(ass): cobra_model.add_reactions(reactions) # Objective + obj_direction = "max" + coefficients = {} if model_fbc: obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives if obj_list is None: @@ -521,8 +557,6 @@ def process_association(ass): obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - coefficients = {} - for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: @@ -540,6 +574,35 @@ def process_association(ass): LOGGER.warning(str(e)) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction + else: + # some legacy models encode objective coefficients in kinetic laws + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if reaction.isSetKineticLaw(): + + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_oc = klaw.getParameter( + "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter + if p_oc: + rid = reaction.id + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id( + rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number(p_oc.value) + except ValueError as e: + LOGGER.warning(str(e)) + + LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % reaction) + + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction # TODO: parse groups @@ -805,8 +868,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - # type: libsbml.GeneProductAssociation - gpa = r_fbc.createGeneProductAssociation() + gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation # replace ids if f_replace and F_GENE_REV in f_replace: tokens = gpr.split(' ') @@ -815,14 +877,11 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): tokens[k] = f_replace[F_GENE_REV](tokens[k]) gpr = " ".join(tokens) - - res = gpa.setAssociation(gpr) - print("write", gpr, res) + gpa.setAssociation(gpr) # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: - # type: libsbml.FluxObjective - flux_obj = objective.createFluxObjective() + flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -874,6 +933,8 @@ def _parse_notes(sbase): def _parse_notes_dictionary(sbase): """Creates dictionary of COBRA notes. + Various such formats can occur. + Parameters ---------- @@ -885,7 +946,7 @@ def _parse_notes_dictionary(sbase): """ notes = sbase.getNotesString() if notes and len(notes) > 0: - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} return {k: v for k, v in d.items() if len(v) > 0} @@ -914,12 +975,12 @@ def _sbase_notes(sbase, notes): URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN"]) def _parse_annotations(sbase): @@ -1138,9 +1199,9 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) return error_str From 085fc5fbeef4ef1a5537f61d2daf83798cd90e51 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:00:38 +0100 Subject: [PATCH 044/166] fix incorrect warnings --- cobra/io/sbmlnew.py | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9cae01a16..6677707e8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -9,13 +9,11 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. - -TODO: fix failing tests +TODO: fix incorrect boundary conditions TODO: support compression on file handles TODO: support writing to file handles - TODO: update annotation format (and support qualifiers) TODO: write groups information TODO: read groups information @@ -385,7 +383,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # fallback to notes information notes = _parse_notes_dictionary(reaction) - gpr = notes.get('GENE ASSOCIATION', '') + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' if len(gpr) > 0: gpr = gpr.replace("(", ";") @@ -526,10 +529,17 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction._notes.get('GENE ASSOCIATION', '') + notes = reaction._notes + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + if len(gpr) > 0: LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead" % s) + "discouraged '%s, use fbc:gpr instead." % r) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) From 5aaf7402d72861066d2a7835fe7a6234cc634f87 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:13:20 +0100 Subject: [PATCH 045/166] fixed py27 tests --- cobra/io/sbmlnew.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 6677707e8..4d4721af9 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1053,7 +1053,7 @@ def _sbase_annotations(sbase, annotation): cobra object with annotation information """ - if len(annotation) == 0: + if not annotation or len(annotation) == 0: return # FIXME: currently no support for qualifiers From 72037bfbc4c2745c0a284b1b4c8058583eda006b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:21:32 +0100 Subject: [PATCH 046/166] fixed pep8 issues --- cobra/io/sbmlnew.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 4d4721af9..e03c2c83f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -280,9 +280,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in history.getListCreators(): # type: libsbml.ModelCreator creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 "email": c.getEmail() if c.isSetEmail() else None, }) @@ -1209,9 +1209,9 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) return error_str From 345d8f27e505a64c8d22a0b97773fbffa618a14b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 11:44:10 +0100 Subject: [PATCH 047/166] replacing old sbml readers and writers --- cobra/io/__init__.py | 4 +- cobra/io/sbml.py | 1848 ++++++++++++++++++---------- cobra/io/sbml3.py | 759 ------------ cobra/io/sbmlnew.py | 1217 ------------------ cobra/test/test_io/test_sbml.py | 214 +++- cobra/test/test_io/test_sbml3.py | 68 - cobra/test/test_io/test_sbmlnew.py | 173 --- 7 files changed, 1333 insertions(+), 2950 deletions(-) delete mode 100644 cobra/io/sbml3.py delete mode 100644 cobra/io/sbmlnew.py delete mode 100644 cobra/test/test_io/test_sbml3.py delete mode 100644 cobra/test/test_io/test_sbmlnew.py diff --git a/cobra/io/__init__.py b/cobra/io/__init__.py index 46d88a4b3..0837635ce 100644 --- a/cobra/io/__init__.py +++ b/cobra/io/__init__.py @@ -5,7 +5,5 @@ from cobra.io.dict import model_from_dict, model_to_dict from cobra.io.json import from_json, load_json_model, save_json_model, to_json from cobra.io.mat import load_matlab_model, save_matlab_model -from cobra.io.sbml import read_legacy_sbml -from cobra.io.sbml import write_cobra_model_to_sbml_file as write_legacy_sbml -from cobra.io.sbml3 import read_sbml_model, write_sbml_model +from cobra.io.sbml import read_sbml_model, write_sbml_model, validate_sbml_model from cobra.io.yaml import from_yaml, load_yaml_model, save_yaml_model, to_yaml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9345904b0..6866e77e2 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1,745 +1,1241 @@ -# -*- coding: utf-8 -*- +""" +SBML import and export using python-libsbml(-experimental). + +- The SBML importer supports all versions of SBML and the fbc package. +- The SBML exporter writes SBML L3 models. +- Annotation information is stored on the cobrapy objects +- Information from the group package is read + +Parsing of fbc models was implemented as efficient as possible, whereas +(discouraged) fallback solutions are not optimized for efficiency. + +TODO: fix incorrect boundary conditions + +TODO: handle notes and notes dictionary + +TODO: support compression on file handles +TODO: support writing to file handles + +TODO: update annotation format (and support qualifiers) +TODO: write groups information +TODO: read groups information +TODO: write compartment annotations and notes +TODO: better validation +""" from __future__ import absolute_import +import os import re -from math import isinf, isnan -from os.path import isfile -from warnings import warn +import traceback +import logging +from warnings import catch_warnings, simplefilter +from six import string_types, iteritems +from collections import defaultdict, namedtuple + +import libsbml +from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.util.solver import set_objective, linear_reaction_coefficients +from cobra.manipulation.validate import check_metabolite_compartment_formula + + +class CobraSBMLError(Exception): + """ SBML error class. """ + pass + + +LOGGER = logging.getLogger(__name__) +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + +# ---------------------------------------------------------- +# Defaults for writing SBML +# ---------------------------------------------------------- +LOWER_BOUND = -1000 +UPPER_BOUND = 1000 +LOWER_BOUND_ID = "cobra_default_lb" +UPPER_BOUND_ID = "cobra_default_ub" +ZERO_BOUND_ID = "cobra_0_bound" + +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" +SBO_FLUX_BOUND = "SBO:0000625" + +Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) +UNITS_FLUX = ("mmol_per_gDW_per_hr", + [ + Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, + exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, + exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, + exponent=-1) + ]) +# ---------------------------------------------------------- +# Functions for id replacements (import/export) +# ---------------------------------------------------------- +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" + +SBML_DOT = "__SBML_DOT__" + + +def _clip(s, prefix): + """Clips a prefix from the beginning of a string if it exists.""" + return s[len(prefix):] if s.startswith(prefix) else s + + +def _f_gene(s, prefix="G_"): + s = s.replace(SBML_DOT, ".") + return _clip(s, prefix) -from six import iteritems -from cobra.core import Configuration, Metabolite, Model, Reaction -from cobra.util.solver import set_objective +def _f_gene_rev(s, prefix="G_"): + return prefix + s.replace(".", SBML_DOT) -try: - import libsbml -except ImportError: - libsbml = None +def _f_specie(s, prefix="M_"): + return _clip(s, prefix) -CONFIGURATION = Configuration() +def _f_specie_rev(s, prefix="M_"): + return prefix + s -def parse_legacy_id(the_id, the_compartment=None, the_type='metabolite', - use_hyphens=False): - """Deals with a bunch of problems due to bigg.ucsd.edu not following SBML - standards +def _f_reaction(s, prefix="R_"): + return _clip(s, prefix) + + +def _f_reaction_rev(s, prefix="R_"): + return prefix + s + + +F_REPLACE = { + F_GENE: _f_gene, + F_GENE_REV: _f_gene_rev, + F_SPECIE: _f_specie, + F_SPECIE_REV: _f_specie_rev, + F_REACTION: _f_reaction, + F_REACTION_REV: _f_reaction_rev, +} + + +# ---------------------- +# Read SBML +# ---------------------- +def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): + """Reads SBML model from given filename. + + If the given filename ends with the suffix ''.gz'' (for example, + ''myfile.xml.gz'),' the file is assumed to be compressed in gzip + format and will be automatically decompressed upon reading. Similarly, + if the given filename ends with ''.zip'' or ''.bz2',' the file is + assumed to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be read uncompressed. Note that + if the file is in zip format but the archive contains more than one + file, only the first file in the archive will be read and the rest + ignored. + + To read a gzip/zip file, libSBML needs to be configured and linked + with the zlib library at compile time. It also needs to be linked + with the bzip2 library to read files in bzip2 format. (Both of these + are the default configurations for libSBML.) + + This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models + are converted to FBC-v2 models before reading. + + The parser tries to fall back to information in notes dictionaries + if information is not available in the FBC packages, e.g., + CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. Parameters ---------- - the_id: String. - the_compartment: String - the_type: String - Currently only 'metabolite' is supported - use_hyphens: Boolean - If True, double underscores (__) in an SBML ID will be converted to - hyphens + filename : path to SBML file, or SBML string, or SBML file handle + SBML which is read into cobra model + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement + Dictionary of replacement functions for gene, specie, and reaction. + By default the following id changes are performed on import: + clip G_ from genes, clip M_ from species, clip R_ from reactions + If no replacements should be performed, set f_replace={}, None Returns ------- - string: the identifier + cobra.core.Model + + Notes + ----- + Provided file handles cannot be opened in binary mode, i.e., use + with open(path, "r" as f): + read_sbml_model(f) + File handles to compressed files are not supported yet. """ - if use_hyphens: - the_id = the_id.replace('__', '-') - if the_type == 'metabolite': - if the_id.split('_')[-1] == the_compartment: - # Reformat Ids to match convention in Palsson Lab. - the_id = the_id[:-len(the_compartment) - 1] - the_id += '[%s]' % the_compartment - return the_id + try: + doc = _get_doc_from_filename(filename) + return _sbml_to_model(doc, number=number, + f_replace=f_replace, **kwargs) + except Exception: + print(traceback.print_exc()) + raise CobraSBMLError( + "Something went wrong reading the SBML model. You can get a " + "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "function or using the online validator at " + "http://sbml.org/validator") + + +def _get_doc_from_filename(filename): + """Get SBMLDocument from given filename. + Parameters + ---------- + filename : path to SBML, or SBML string, or filehandle -def create_cobra_model_from_sbml_file(sbml_filename, old_sbml=False, - legacy_metabolite=False, - print_time=False, use_hyphens=False): - """convert an SBML XML file into a cobra.Model object. + Returns + ------- + libsbml.SBMLDocument + """ + print(filename) + if isinstance(filename, string_types): + if os.path.exists(filename): + # SBML as file + doc = libsbml.readSBMLFromFile( + filename) # type: libsbml.SBMLDocument + else: + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError("Input format for 'filename' is not supported.") + + return doc - Supports SBML Level 2 Versions 1 and 4. The function will detect if the - SBML fbc package is used in the file and run the converter if the fbc - package is used. + +def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): + """Creates cobra model from SBMLDocument. Parameters ---------- - sbml_filename: string - old_sbml: bool - Set to True if the XML file has metabolite formula appended to - metabolite names. This was a poorly designed artifact that persists in - some models. - legacy_metabolite: bool - If True then assume that the metabolite id has the compartment id - appended after an underscore (e.g. _c for cytosol). This has not been - implemented but will be soon. - print_time: bool - deprecated - use_hyphens: bool - If True, double underscores (__) in an SBML ID will be converted to - hyphens + doc: libsbml.SBMLDocument + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement Returns ------- - Model : The parsed cobra model + cobra.core.Model """ - if not libsbml: - raise ImportError('create_cobra_model_from_sbml_file ' - 'requires python-libsbml') - - __default_objective_coefficient = 0 - # Ensure that the file exists - if not isfile(sbml_filename): - raise IOError('Your SBML file is not found: %s' % sbml_filename) - # Expressions to change SBML Ids to Palsson Lab Ids - metabolite_re = re.compile('^M_') - reaction_re = re.compile('^R_') - compartment_re = re.compile('^C_') - if print_time: - warn("print_time is deprecated", DeprecationWarning) - model_doc = libsbml.readSBML(sbml_filename) - if model_doc.getPlugin("fbc") is not None: - from libsbml import ConversionProperties, LIBSBML_OPERATION_SUCCESS - conversion_properties = ConversionProperties() - conversion_properties.addOption( - "convert fbc to cobra", True, "Convert FBC model to Cobra model") - result = model_doc.convert(conversion_properties) - if result != LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of SBML+fbc to COBRA failed") - sbml_model = model_doc.getModel() - sbml_model_id = sbml_model.getId() - sbml_species = sbml_model.getListOfSpecies() - sbml_reactions = sbml_model.getListOfReactions() - sbml_compartments = sbml_model.getListOfCompartments() - compartment_dict = dict([(compartment_re.split(x.getId())[-1], x.getName()) - for x in sbml_compartments]) - if legacy_metabolite: - # Deal with the palsson lab appending the compartment id to the - # metabolite id - new_dict = {} - for the_id, the_name in compartment_dict.items(): - if the_name == '': - new_dict[the_id[0].lower()] = the_id - else: - new_dict[the_id] = the_name - compartment_dict = new_dict - legacy_compartment_converter = dict( - [(v, k) for k, v in iteritems(compartment_dict)]) + if f_replace is None: + f_replace = {} - cobra_model = Model(sbml_model_id) + # SBML model + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + + if not model_fbc: + LOGGER.warning("Model does not contain FBC information.") + else: + if not model_fbc.isSetStrict(): + LOGGER.warning('Loading SBML model without fbc:strict="true"') + + # fbc-v1 (legacy) + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + fbc_version = doc_fbc.getPackageVersion() + + if fbc_version == 1: + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" + " using fbc-v2)") + conversion_properties = libsbml.ConversionProperties() + conversion_properties.addOption("convert fbc v1 to fbc v2", True, + "Convert FBC-v1 model to FBC-v2") + result = doc.convert(conversion_properties) + if result != libsbml.LIBSBML_OPERATION_SUCCESS: + raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") + + # Model + cobra_model = Model(model.id) + cobra_model.name = model.name + + # meta information + meta = { + "model.id": model.getId(), + "level": model.getLevel(), + "version": model.getVersion(), + "packages": [] + } + # History + creators = [] + created = None + if model.isSetModelHistory(): + history = model.getModelHistory() # type: libsbml.ModelHistory + + if history.isSetCreatedDate(): + created = history.getCreatedDate() + + for c in history.getListCreators(): # type: libsbml.ModelCreator + creators.append({ + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 + "email": c.getEmail() if c.isSetEmail() else None, + }) + + meta["creators"] = creators + meta["created"] = created + meta["notes"] = _parse_notes_dict(doc) + meta["annotation"] = _parse_annotations(doc) + + info = "<{}> SBML L{}V{}".format(model.getId(), + model.getLevel(), model.getVersion()) + packages = {} + for k in range(doc.getNumPlugins()): + plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin + key, value = plugin.getPackageName(), plugin.getPackageVersion() + packages[key] = value + info += ", {}-v{}".format(key, value) + if key not in ["fbc", "groups"]: + LOGGER.warning("SBML package '{}' not supported by cobrapy," + "information is not parsed".format(key)) + meta["info"] = info + meta["packages"] = packages + cobra_model._sbml = meta + # print("READ", cobra_model._sbml["info"]) + + # notes and annotations + cobra_model.notes = _parse_notes_dict(model) + cobra_model.annotation = _parse_annotations(model) + + # Compartments + cobra_model.compartments = {c.id: c.name for c in model.compartments} + + # Species + boundary_ids = set() metabolites = [] - metabolite_dict = {} - # Convert sbml_metabolites to cobra.Metabolites - for sbml_metabolite in sbml_species: - # Skip sbml boundary species - if sbml_metabolite.getBoundaryCondition(): - continue - - if (old_sbml or legacy_metabolite) and \ - sbml_metabolite.getId().endswith('_b'): - # Deal with incorrect sbml from bigg.ucsd.edu - continue - tmp_metabolite = Metabolite() - metabolite_id = tmp_metabolite.id = sbml_metabolite.getId() - tmp_metabolite.compartment = compartment_re.split( - sbml_metabolite.getCompartment())[-1] - if legacy_metabolite: - if tmp_metabolite.compartment not in compartment_dict: - tmp_metabolite.compartment = legacy_compartment_converter[ - tmp_metabolite.compartment] - tmp_metabolite.id = parse_legacy_id( - tmp_metabolite.id, tmp_metabolite.compartment, - use_hyphens=use_hyphens) - if use_hyphens: - tmp_metabolite.id = metabolite_re.split( - tmp_metabolite.id)[-1].replace('__', '-') + for s in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(s, s.id, "id") + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + + met = Metabolite(sid) + met.name = s.name + met.notes = _parse_notes_dict(s) + met.annotation = _parse_annotations(s) + met.compartment = s.compartment + + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if s_fbc: + met.charge = s_fbc.getCharge() + met.formula = s_fbc.getChemicalFormula() else: - # Just in case the SBML ids are ill-formed and use - - tmp_metabolite.id = metabolite_re.split( - tmp_metabolite.id)[-1].replace('-', '__') - tmp_metabolite.name = sbml_metabolite.getName() - tmp_formula = '' - tmp_metabolite.notes = parse_legacy_sbml_notes( - sbml_metabolite.getNotesString()) - if sbml_metabolite.isSetCharge(): - tmp_metabolite.charge = sbml_metabolite.getCharge() - if "CHARGE" in tmp_metabolite.notes: - note_charge = tmp_metabolite.notes["CHARGE"][0] - try: - note_charge = float(note_charge) - if note_charge == int(note_charge): - note_charge = int(note_charge) - except: - warn("charge of %s is not a number (%s)" % - (tmp_metabolite.id, str(note_charge))) + if s.isSetCharge(): + LOGGER.warning("Use of charge attribute is highly " + "discouraged '%s, use fbc:charge" + "instead." % s) + met.charge = s.getCharge() else: - if ((tmp_metabolite.charge is None) or - (tmp_metabolite.charge == note_charge)): - tmp_metabolite.notes.pop("CHARGE") - # set charge to the one from notes if not assigend before - # the same - tmp_metabolite.charge = note_charge - else: # tmp_metabolite.charge != note_charge - msg = "different charges specified for %s (%d and %d)" - msg = msg % (tmp_metabolite.id, - tmp_metabolite.charge, note_charge) - warn(msg) - # Chances are a 0 note charge was written by mistake. We - # will default to the note_charge in this case. - if tmp_metabolite.charge == 0: - tmp_metabolite.charge = note_charge - - for the_key in tmp_metabolite.notes.keys(): - if the_key.lower() == 'formula': - tmp_formula = tmp_metabolite.notes.pop(the_key)[0] - break - if tmp_formula == '' and old_sbml: - tmp_formula = tmp_metabolite.name.split('_')[-1] - tmp_metabolite.name = tmp_metabolite.name[:-len(tmp_formula) - 1] - tmp_metabolite.formula = tmp_formula - metabolite_dict.update({metabolite_id: tmp_metabolite}) - metabolites.append(tmp_metabolite) + if 'CHARGE' in met.notes: + LOGGER.warning("Use of CHARGE note is discouraged '%s, " + "use fbc:charge instead." % s) + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass + + if 'FORMULA' in met.notes: + LOGGER.warning("Use of FORMULA note is discouraged '%s, " + "use fbc:chemicalFormula instead." % s) + met.formula = met.notes['FORMULA'] + + # Detect boundary metabolites - In case they have been mistakenly + # added. They should not actually appear in a model + if s.getBoundaryCondition() is True: + boundary_ids.add(s.id) + + metabolites.append(met) + cobra_model.add_metabolites(metabolites) - # Construct the vectors and matrices for holding connectivity and numerical - # info to feed to the cobra toolbox. - # Always assume steady state simulations so b is set to 0 - cobra_reaction_list = [] - coefficients = {} - for sbml_reaction in sbml_reactions: - if use_hyphens: - # Change the ids to match conventions used by the Palsson lab. - reaction = Reaction(reaction_re.split( - sbml_reaction.getId())[-1].replace('__', '-')) - else: - # Just in case the SBML ids are ill-formed and use - - reaction = Reaction(reaction_re.split( - sbml_reaction.getId())[-1].replace('-', '__')) - cobra_reaction_list.append(reaction) - # reaction.exchange_reaction = 0 - reaction.name = sbml_reaction.getName() - cobra_metabolites = {} - # Use the cobra.Metabolite class here - for sbml_metabolite in sbml_reaction.getListOfReactants(): - tmp_metabolite_id = sbml_metabolite.getSpecies() - # This deals with boundary metabolites - if tmp_metabolite_id in metabolite_dict: - tmp_metabolite = metabolite_dict[tmp_metabolite_id] - cobra_metabolites[tmp_metabolite] = - \ - sbml_metabolite.getStoichiometry() - for sbml_metabolite in sbml_reaction.getListOfProducts(): - tmp_metabolite_id = sbml_metabolite.getSpecies() - # This deals with boundary metabolites - if tmp_metabolite_id in metabolite_dict: - tmp_metabolite = metabolite_dict[tmp_metabolite_id] - # Handle the case where the metabolite was specified both - # as a reactant and as a product. - if tmp_metabolite in cobra_metabolites: - warn("%s appears as a reactant and product %s" % - (tmp_metabolite_id, reaction.id)) - cobra_metabolites[ - tmp_metabolite] += sbml_metabolite.getStoichiometry() - # if the combined stoichiometry is 0, remove the metabolite - if cobra_metabolites[tmp_metabolite] == 0: - cobra_metabolites.pop(tmp_metabolite) - else: - cobra_metabolites[ - tmp_metabolite] = sbml_metabolite.getStoichiometry() - # check for nan - for met, v in iteritems(cobra_metabolites): - if isnan(v) or isinf(v): - warn("invalid value %s for metabolite '%s' in reaction '%s'" % - (str(v), met.id, reaction.id)) - reaction.add_metabolites(cobra_metabolites) - # Parse the kinetic law info here. - parameter_dict = {} - # If lower and upper bounds are specified in the Kinetic Law then - # they override the sbml reversible attribute. If they are not - # specified then the bounds are determined by getReversible. - if not sbml_reaction.getKineticLaw(): - - if sbml_reaction.getReversible(): - parameter_dict['lower_bound'] = CONFIGURATION.lower_bound - parameter_dict['upper_bound'] = CONFIGURATION.upper_bound + # Genes + if model_fbc: + for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct + gid = gp.id + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gp.name + if gene.name is None: + gene.name = gp.getId() + gene.annotation = _parse_annotations(gp) + gene.notes = _parse_notes_dict(gp) + + cobra_model.genes.append(gene) + else: + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + # fallback to notes information + + notes = _parse_notes_dict(reaction) + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + + if len(gpr) > 0: + gpr = gpr.replace("(", ";") + gpr = gpr.replace(")", ";") + gpr = gpr.replace("or", ";") + gpr = gpr.replace("and", ";") + gids = [t.strip() for t in gpr.split(';')] + # create missing genes + for gid in gids: + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) + + # GPR rules + def process_association(ass): + """ Recursively convert gpr association to a gpr string. """ + if ass.isFbcOr(): + return " ".join( + ["(", ' or '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"] + ) + elif ass.isFbcAnd(): + return " ".join( + ["(", ' and '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"]) + elif ass.isGeneProductRef(): + gid = ass.getGeneProduct() + if f_replace and F_GENE in f_replace: + return f_replace[F_GENE](gid) + else: + return gid + + # Reactions + reactions = [] + for r in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(r, r.id, "id") + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + reaction = Reaction(rid) + reaction.name = r.name + reaction.annotation = _parse_annotations(r) + reaction.notes = _parse_notes_dict(r) + + # set bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + if r_fbc: + # bounds in fbc + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), + "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), + "upperFluxBound") + p_lb = model.getParameter(lb_id) + p_ub = model.getParameter(ub_id) + + if p_lb.constant and (p_lb.value is not None): + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_lb, r)) + + if p_ub.constant and (p_ub.value is not None): + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_ub, r)) + + elif r.isSetKineticLaw(): + # some legacy models encode bounds in kinetic laws + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_lb = klaw.getParameter("LOWER_BOUND") + if p_lb: + reaction.lower_bound = p_lb.value else: - # Assume that irreversible reactions only proceed from left to - # right. - parameter_dict['lower_bound'] = 0 - parameter_dict['upper_bound'] = CONFIGURATION.upper_bound + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + p_ub = klaw.getParameter("UPPER_BOUND") + if p_ub: + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + + LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % r) - parameter_dict[ - 'objective_coefficient'] = __default_objective_coefficient else: - for sbml_parameter in \ - sbml_reaction.getKineticLaw().getListOfParameters(): - parameter_dict[ - sbml_parameter.getId().lower()] = sbml_parameter.getValue() - - if 'lower_bound' in parameter_dict: - reaction.lower_bound = parameter_dict['lower_bound'] - elif 'lower bound' in parameter_dict: - reaction.lower_bound = parameter_dict['lower bound'] - elif sbml_reaction.getReversible(): - reaction.lower_bound = CONFIGURATION.lower_bound + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + + reactions.append(reaction) + + # parse equation + stoichiometry = defaultdict(lambda: 0) + for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + stoichiometry[sid] -= number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) + + for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + stoichiometry[sid] += number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) + + # needs to have keys of metabolite objects, not ids + object_stoichiometry = {} + for met_id in stoichiometry: + + # FIXME: THIS IS INCORRECT BEHAVIOUR + # boundary species must be created but additional exchange + # reactions must be added to the model + if met_id in boundary_ids: + LOGGER.warning("Boundary metabolite '%s' used in " + "reaction '%s'" % (met_id, reaction.id)) + continue + try: + metabolite = cobra_model.metabolites.get_by_id(met_id) + except KeyError: + LOGGER.warning("Ignoring unknown metabolite '%s' in " + "reaction %s" % (met_id, reaction.id)) + continue + object_stoichiometry[metabolite] = stoichiometry[met_id] + reaction.add_metabolites(object_stoichiometry) + + # GPR + if r_fbc: + gpr = '' + gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation + if gpa is not None: + # type: libsbml.FbcAssociation + association = gpa.getAssociation() + gpr = process_association(association) else: - reaction.lower_bound = 0 + # fallback to notes information + notes = reaction.notes + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + + if len(gpr) > 0: + LOGGER.warning("Use of GENE ASSOCIATION note is " + "discouraged '%s, use fbc:gpr instead." % r) + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) - if 'upper_bound' in parameter_dict: - reaction.upper_bound = parameter_dict['upper_bound'] - elif 'upper bound' in parameter_dict: - reaction.upper_bound = parameter_dict['upper bound'] + # remove outside parenthesis, if any + if gpr.startswith("(") and gpr.endswith(")"): + gpr = gpr[1:-1].strip() + + reaction.gene_reaction_rule = gpr + + cobra_model.add_reactions(reactions) + + # Objective + obj_direction = "max" + coefficients = {} + if model_fbc: + obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives + if obj_list is None: + LOGGER.warning("listOfObjectives element not found") + elif obj_list.size() == 0: + LOGGER.warning("No objective in listOfObjectives") + elif not obj_list.getActiveObjective(): + LOGGER.warning("No active objective in listOfObjectives") else: - reaction.upper_bound = CONFIGURATION.upper_bound - - objective_coefficient = parameter_dict.get( - 'objective_coefficient', parameter_dict.get( - 'objective_coefficient', __default_objective_coefficient)) - if objective_coefficient != 0: - coefficients[reaction] = objective_coefficient - - # ensure values are not set to nan or inf - if isnan(reaction.lower_bound) or isinf(reaction.lower_bound): - reaction.lower_bound = CONFIGURATION.lower_bound - if isnan(reaction.upper_bound) or isinf(reaction.upper_bound): - reaction.upper_bound = CONFIGURATION.upper_bound - - reaction_note_dict = parse_legacy_sbml_notes( - sbml_reaction.getNotesString()) - # Parse the reaction notes. - # POTENTIAL BUG: DEALING WITH LEGACY 'SBML' THAT IS NOT IN A - # STANDARD FORMAT - # TODO: READ IN OTHER NOTES AND GIVE THEM A reaction_ prefix. - # TODO: Make sure genes get added as objects - if 'GENE ASSOCIATION' in reaction_note_dict: - rule = reaction_note_dict['GENE ASSOCIATION'][0] - try: - rule.encode('ascii') - except (UnicodeEncodeError, UnicodeDecodeError): - warn("gene_reaction_rule '%s' is not ascii compliant" % rule) - if rule.startswith(""") and rule.endswith("""): - rule = rule[6:-6] - reaction.gene_reaction_rule = rule - if 'GENE LIST' in reaction_note_dict: - reaction.systematic_names = reaction_note_dict['GENE LIST'][0] - elif ('GENES' in reaction_note_dict and - reaction_note_dict['GENES'] != ['']): - reaction.systematic_names = reaction_note_dict['GENES'][0] - elif 'LOCUS' in reaction_note_dict: - gene_id_to_object = dict([(x.id, x) for x in reaction._genes]) - for the_row in reaction_note_dict['LOCUS']: - tmp_row_dict = {} - the_row = 'LOCUS:' + the_row.lstrip('_').rstrip('#') - for the_item in the_row.split('#'): - k, v = the_item.split(':') - tmp_row_dict[k] = v - tmp_locus_id = tmp_row_dict['LOCUS'] - if 'TRANSCRIPT' in tmp_row_dict: - tmp_locus_id = tmp_locus_id + \ - '.' + tmp_row_dict['TRANSCRIPT'] - - if 'ABBREVIATION' in tmp_row_dict: - gene_id_to_object[tmp_locus_id].name = tmp_row_dict[ - 'ABBREVIATION'] - - if 'SUBSYSTEM' in reaction_note_dict: - reaction.subsystem = reaction_note_dict.pop('SUBSYSTEM')[0] - - reaction.notes = reaction_note_dict - - # Now, add all of the reactions to the model. - cobra_model.id = sbml_model.getId() - # Populate the compartment list - This will be done based on - # cobra.Metabolites in cobra.Reactions in the future. - cobra_model.compartments = compartment_dict - - cobra_model.add_reactions(cobra_reaction_list) + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective + rid = flux_obj.getReaction() + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number( + flux_obj.getCoefficient() + ) + except ValueError as e: + LOGGER.warning(str(e)) + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + else: + # some legacy models encode objective coefficients in kinetic laws + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if reaction.isSetKineticLaw(): + + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_oc = klaw.getParameter( + "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter + if p_oc: + rid = reaction.id + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id( + rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number(p_oc.value) + except ValueError as e: + LOGGER.warning(str(e)) + + LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % reaction) + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + + # TODO: parse groups + return cobra_model -def parse_legacy_sbml_notes(note_string, note_delimiter=':'): - """Deal with various legacy SBML format issues. +# ---------------------- +# Write SBML +# ---------------------- +def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): + """Writes cobra model to filename. + + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement + """ + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) + + +def _model_to_sbml(cobra_model, f_replace=None, units=True): + """Convert Cobra model to SBMLDocument. + + Parameters + ---------- + cobra_model : cobra.core.Model + Cobra model instance + f_replace : dict of replacement functions + Replacement to apply on identifiers. + units : boolean + Should the FLUX_UNITS be written in the SBMLDocument. + + Returns + ------- + libsbml.SBMLDocument """ - note_dict = {} - start_tag = '

' - end_tag = '

' - if '' in note_string: - start_tag = '' - end_tag = '' - while start_tag in note_string and end_tag in note_string: - note_start = note_string.index(start_tag) - note_end = note_string.index(end_tag) - the_note = note_string[ - (note_start + len(start_tag)):note_end].lstrip(' ').rstrip( - ' ') - if note_delimiter in the_note: - note_delimiter_index = the_note.index(note_delimiter) - note_field = the_note[:note_delimiter_index].lstrip( - ' ').rstrip(' ').replace('_', ' ').upper() - note_value = the_note[ - (note_delimiter_index + 1):].lstrip(' ').rstrip(' ') - if note_field in note_dict: - note_dict[note_field].append(note_value) + if f_replace is None: + f_replace = {} + + sbmlns = libsbml.SBMLNamespaces(3, 1) + sbmlns.addPackageNamespace("fbc", 2) + + doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument + doc.setPackageRequired("fbc", False) + doc.setSBOTerm(SBO_FBA_FRAMEWORK) + model = doc.createModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + model_fbc.setStrict(True) + + if cobra_model.id is not None: + model.setId(cobra_model.id) + if cobra_model.name is not None: + model.setName(cobra_model.name) + + # Meta information (ModelHistory) + if hasattr(cobra_model, "_sbml"): + # print("WRITE", cobra_model._sbml["info"]) + meta = cobra_model._sbml + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta: + history.setCreatedDate(meta["created"]) + if "annotation" in meta: + _sbase_annotations(doc, meta["annotation"]) + _sbase_notes_dict(doc, meta["notes"]) + if "creators" in meta: + for creator in meta["creators"]: + c = libsbml.ModelCreator() # type: libsbml.ModelCreator + if creator.get("familyName", None): + c.setFamilyName(creator["familyName"]) + if creator.get("givenName", None): + c.setFamilyName(creator["givenName"]) + if creator.get("organisation", None): + c.setFamilyName(creator["organisation"]) + if creator.get("email", None): + c.setFamilyName(creator["email"]) + history.addCreator(c) + + # Units + if units: + # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() + flux_udef.setId(UNITS_FLUX[0]) + for u in UNITS_FLUX[1]: + unit = flux_udef.createUnit() # type: libsbml.Unit + unit.setKind(u.kind) + unit.setExponent(u.exponent) + unit.setScale(u.scale) + unit.setMultiplier(u.multiplier) + + # Flux bounds + def _create_bound(model, reaction, bound_type): + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + + Returns + ------- + Id of bound parameter. + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) + return pid + + def _create_parameter(model, pid, value, sbo=None, constant=True): + """Create parameter in SBML model.""" + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(flux_udef.getId()) + + # minimum and maximum value from model + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = LOWER_BOUND + max_value = UPPER_BOUND + + _create_parameter(model, pid=LOWER_BOUND_ID, + value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, + value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, + value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + + # Compartments + # FIXME: use first class compartment model + for cid, name in iteritems(cobra_model.compartments): + c = model.createCompartment() # type: libsbml.Compartment + c.setId(cid) + c.setName(name) + c.setConstant(True) + + # FIXME: write annotations and notes (from first class model) + # _sbase_notes(c, com.notes) + # _sbase_annotations(c, com.annotation) + + # Species + for met in cobra_model.metabolites: + s = model.createSpecies() # type: libsbml.Species + mid = met.id + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + s.setId(mid) + s.setConstant(True) + s.setBoundaryCondition(True) + s.setHasOnlySubstanceUnits(False) + s.setName(met.name) + s.setCompartment(met.compartment) + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if met.charge is not None: + s_fbc.setCharge(met.charge) + if met.formula is not None: + s_fbc.setChemicalFormula(met.formula) + + _sbase_annotations(s, met.annotation) + _sbase_notes_dict(s, met.notes) + + # Genes + for gene in cobra_model.genes: + gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct + gid = gene.id + if f_replace and F_GENE_REV in f_replace: + gid = f_replace[F_GENE_REV](gid) + gp.setId(gid) + gname = gene.name + if gname is None or len(gname) == 0: + gname = gid + gp.setName(gname) + gp.setLabel(gid) + + _sbase_annotations(gp, gene.annotation) + _sbase_notes_dict(gp, gene.notes) + + # Objective + objective = model_fbc.createObjective() # type: libsbml.Objective + objective.setId("obj") + objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + model_fbc.setActiveObjectiveId("obj") + + # Reactions + reaction_coefficients = linear_reaction_coefficients(cobra_model) + for reaction in cobra_model.reactions: + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + r = model.createReaction() # type: libsbml.Reaction + r.setId(rid) + r.setName(reaction.name) + r.setFast(False) + r.setReversible((reaction.lower_bound < 0)) + _sbase_annotations(r, reaction.annotation) + _sbase_notes_dict(r, reaction.notes) + + # stoichiometry + for metabolite, stoichiomety in iteritems(reaction._metabolites): + sid = metabolite.id + if f_replace and F_SPECIE_REV in f_replace: + sid = f_replace[F_SPECIE_REV](sid) + if stoichiomety < 0: + sref = r.createReactant() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(-stoichiomety) + sref.setConstant(True) else: - note_dict[note_field] = [note_value] - note_string = note_string[(note_end + len(end_tag)):] + sref = r.createProduct() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(stoichiomety) + sref.setConstant(True) - if ('CHARGE' in note_dict and - note_dict['CHARGE'][0].lower() in ['none', 'na', 'nan']): - note_dict.pop('CHARGE') # Remove non-numeric charges + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - if 'CHARGE' in note_dict and note_dict['CHARGE'][0].lower() in ['none', - 'na', - 'nan']: - note_dict.pop('CHARGE') # Remove non-numeric charges + # GPR + gpr = reaction.gene_reaction_rule + if gpr is not None and len(gpr) > 0: + gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation + # replace ids + if f_replace and F_GENE_REV in f_replace: + tokens = gpr.split(' ') + for k in range(len(tokens)): + if tokens[k] not in ['and', 'or', '(', ')']: + tokens[k] = f_replace[F_GENE_REV](tokens[k]) + gpr = " ".join(tokens) - return note_dict + gpa.setAssociation(gpr) + # objective coefficients + if reaction_coefficients.get(reaction, 0) != 0: + flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective + flux_obj.setReaction(rid) + flux_obj.setCoefficient(reaction.objective_coefficient) -def write_cobra_model_to_sbml_file(cobra_model, sbml_filename, - sbml_level=2, sbml_version=1, - print_time=False, - use_fbc_package=True): - """Write a cobra.Model object to an SBML XML file. + # TODO: write groups (with groups extension) + + return doc + + +def _check_required(sbase, value, attribute): + """Get required attribute from the SBase. Parameters ---------- - cobra_model : cobra.core.Model.Model - The model object to write - sbml_filename : string - The file to write the SBML XML to. - sbml_level : int - 2 is the only supported level. - sbml_version : int - 1 is the only supported version. - print_time : bool - deprecated - use_fbc_package : bool - Convert the model to the FBC package format to improve portability. - http://sbml.org/Documents/Specifications/SBML_Level_3/Packages/Flux_Balance_Constraints_(flux) + sbase : libsbml.SBase + value : existing value + attribute: name of attribute - Notes - ----- - TODO: Update the NOTES to match the SBML standard and provide support for - Level 2 Version 4 + Returns + ------- + attribute value (or value if already set) """ - if not libsbml: - raise ImportError('write_cobra_model_to_sbml_file ' - 'requires python-libsbml') - sbml_doc = get_libsbml_document(cobra_model, - sbml_level=sbml_level, - sbml_version=sbml_version, - print_time=print_time, - use_fbc_package=use_fbc_package) - - libsbml.writeSBML(sbml_doc, sbml_filename) - - -def get_libsbml_document(cobra_model, - sbml_level=2, sbml_version=1, - print_time=False, - use_fbc_package=True): - """ Return a libsbml document object for writing to a file. This function - is used by write_cobra_model_to_sbml_file(). """ - note_start_tag, note_end_tag = '

', '

' - if sbml_level > 2 or (sbml_level == 2 and sbml_version == 4): - note_start_tag, note_end_tag = '', '' - - sbml_doc = libsbml.SBMLDocument(sbml_level, sbml_version) - sbml_model = sbml_doc.createModel(cobra_model.id.split('.')[0]) - # Note need to set units - reaction_units = 'mmol_per_gDW_per_hr' - model_units = sbml_model.createUnitDefinition() - model_units.setId(reaction_units) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_MOLE) - sbml_unit.setScale(-3) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_GRAM) - sbml_unit.setExponent(-1) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_SECOND) - sbml_unit.setMultiplier(1.0 / 60 / 60) - sbml_unit.setExponent(-1) - - # Add in the common compartment abbreviations. If there are additional - # compartments they also need to be added. - if not cobra_model.compartments: - cobra_model.compartments = {'c': 'cytosol', - 'p': 'periplasm', - 'e': 'extracellular'} - for the_key in cobra_model.compartments.keys(): - sbml_comp = sbml_model.createCompartment() - sbml_comp.setId(the_key) - sbml_comp.setName(cobra_model.compartments[the_key]) - sbml_comp.setSize(1) # Just to get rid of warnings - - if print_time: - warn("print_time is deprecated", DeprecationWarning) - # Use this dict to allow for fast look up of species id - # for references created in the reaction section. - metabolite_dict = {} - - for cobra_metabolite in cobra_model.metabolites: - metabolite_dict[cobra_metabolite.id] = add_sbml_species( - sbml_model, cobra_metabolite, note_start_tag=note_start_tag, - note_end_tag=note_end_tag) - - for the_reaction in cobra_model.reactions: - # This is probably the culprit. Including cobra.Reaction - # objects explicitly in cobra.Model will speed this up. - sbml_reaction = sbml_model.createReaction() - # Need to remove - for proper SBML. Replace with __ - the_reaction_id = 'R_' + the_reaction.id.replace('-', '__') - sbml_reaction.setId(the_reaction_id) - # The reason we are not using the Reaction.reversibility property - # is because the SBML definition of reversibility does not quite - # match with the cobra definition. In cobra, reversibility implies - # that both positive and negative flux values are feasible. However, - # SBML requires negative-flux-only reactions to still be classified - # as reversible. To quote from the SBML Level 3 Version 1 Spec: - # > However, labeling a reaction as irreversible is interpreted as - # > an assertion that the rate expression will not have negative - # > values during a simulation. - # (Page 60 lines 44-45) - sbml_reaction.setReversible(the_reaction.lower_bound < 0) - if the_reaction.name: - sbml_reaction.setName(the_reaction.name) - else: - sbml_reaction.setName(the_reaction.id) - # Add in the reactant/product references - for the_metabolite, the_coefficient in \ - iteritems(the_reaction._metabolites): - sbml_stoichiometry = the_coefficient - metabolite_id = str(metabolite_dict[the_metabolite.id]) - # Each SpeciesReference must have a unique id - if sbml_stoichiometry < 0: - species_reference = sbml_reaction.createReactant() - else: - species_reference = sbml_reaction.createProduct() - species_reference.setId(metabolite_id + '_' + the_reaction_id) - species_reference.setSpecies(metabolite_id) - species_reference.setStoichiometry(abs(sbml_stoichiometry)) - # Deal with the case where the reaction is a boundary reaction - if len(the_reaction._metabolites) == 1: - the_metabolite, the_coefficient = list( - the_reaction._metabolites.items())[0] - metabolite_id = add_sbml_species(sbml_model, the_metabolite, - note_start_tag=note_start_tag, - note_end_tag=note_end_tag, - boundary_metabolite=True) - sbml_stoichiometry = -the_coefficient - # Each SpeciesReference must have a unique id - if sbml_stoichiometry < 0: - species_reference = sbml_reaction.createReactant() - else: - species_reference = sbml_reaction.createProduct() - species_reference.setId(metabolite_id + '_' + the_reaction_id) - species_reference.setSpecies(metabolite_id) - species_reference.setStoichiometry(abs(sbml_stoichiometry)) - - # Add in the kineticLaw - sbml_law = libsbml.KineticLaw(sbml_level, sbml_version) - if hasattr(sbml_law, 'setId'): - sbml_law.setId('FLUX_VALUE') - sbml_law.setFormula('FLUX_VALUE') - reaction_parameter_dict = { - 'LOWER_BOUND': [the_reaction.lower_bound, reaction_units], - 'UPPER_BOUND': [the_reaction.upper_bound, reaction_units], - 'FLUX_VALUE': [0, reaction_units], - 'OBJECTIVE_COEFFICIENT': [the_reaction.objective_coefficient, - 'dimensionless']} - for k, v in reaction_parameter_dict.items(): - sbml_parameter = libsbml.Parameter(sbml_level, sbml_version) - sbml_parameter.setId(k) - if hasattr(v, '__iter__'): - sbml_parameter.setValue(v[0]) - sbml_parameter.setUnits(v[1]) + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % sbase.get("name") + raise CobraSBMLError(msg) + return value + + +# ---------------------- +# Notes +# ---------------------- +# def _parse_notes(sbase): +# return sbase.getNotesString() + + +def _parse_notes_dict(sbase): + """ Creates dictionary of COBRA notes. + + Parameters + ---------- + sbase : libsbml.SBase + + Returns + ------- + dict of notes + """ + notes = sbase.getNotesString() + if notes and len(notes) > 0: + pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} + + +def _sbase_notes_dict(sbase, notes): + """Set SBase notes based on dictionary. + + Parameters + ---------- + sbase : libsbml.SBase + SBML object to set notes on + notes : notes object + notes information from cobra object + """ + if notes and len(notes) > 0: + tokens = [''] + \ + ["

{}: {}

".format(k, v) for (k, v) in notes.items()] + \ + [""] + sbase.setNotes("\n".join(tokens)) + + +# ---------------------- +# Annotations +# ---------------------- +""" +cobra annotations will be dictionaries of the form: + + object.annotation = { + 'provider' : [(qualifier, entity), ...] + } + + A concrete example for a metabolite would look like the following + + metabolite.annotation = { + 'chebi': [(isVersionOf, "CHEBI:17234), (is, "CHEBI:4167),], + 'kegg.compound': [(is, "C00031")] + } + + The providers are hereby MIRIAM registry keys for collections + https://www.ebi.ac.uk/miriam/main/collections + The qualifiers are biomodel qualifiers + https://co.mbine.org/standards/qualifiers with allowed biological qualifiers: + 'is' + 'hasPart' + 'isPartOf', + 'isVersionOf' + 'hasVersion', + 'isHomologTo', + 'isDescribedBy', + 'isEncodedBy', + 'encodes', + 'occursIn', + 'hasProperty', + 'isPropertyOf', + 'hasTaxon', + 'unknown', +""" + +# FIXME: currently only the terms, but not the qualifier are parsed +URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" +URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN"]) + + +def _parse_annotations(sbase): + """Parses cobra annotations from a given SBase object. + + Annotations are dictionaries with the providers as keys. + + Parameters + ---------- + sbase : libsbml.SBase + SBase from which the SBML annotations are read + + Returns + ------- + dict (annotation dictionary) + """ + annotation = {} + + # SBO term + if sbase.isSetSBOTerm(): + annotation["sbo"] = sbase.getSBOTermID() + + # RDF annotation + cvterms = sbase.getCVTerms() + if cvterms is None: + return + + for cvterm in cvterms: # type: libsbml.CVTerm + for k in range(cvterm.getNumResources()): + uri = cvterm.getResourceURI(k) + + # FIXME: read and store the qualifier + + tokens = uri.split('/') + if len(tokens) != 5 or not tokens[2] == "identifiers.org": + LOGGER.warning("%s does not conform to " + "http(s)://identifiers.org/collection/id" % uri) + continue + + provider, identifier = tokens[3], tokens[4] + if provider in annotation: + if isinstance(annotation[provider], string_types): + annotation[provider] = [annotation[provider]] + annotation[provider].append(identifier) else: - sbml_parameter.setValue(v) - sbml_law.addParameter(sbml_parameter) - sbml_reaction.setKineticLaw(sbml_law) - - # Checks if GPR and Subsystem annotations are present in the notes - # section and if they are the same as those in the reaction's - # gene_reaction_rule/ subsystem attribute. If they are not identical, - # they are set to be identical - note_dict = the_reaction.notes.copy() - if the_reaction.gene_reaction_rule: - note_dict['GENE ASSOCIATION'] = [ - str(the_reaction.gene_reaction_rule)] - if the_reaction.subsystem: - note_dict['SUBSYSTEM'] = [str(the_reaction.subsystem)] - - # In a cobrapy model the notes section is stored as a dictionary. The - # following section turns the key-value-pairs of the dictionary into a - # string and replaces recurring symbols so that the string has the i - # required syntax for an SBML doc. - note_str = str(list(iteritems(note_dict))) - note_start_tag, note_end_tag, note_delimiter = '

', '

', ':' - note_str = note_str.replace('(\'', note_start_tag) - note_str = note_str.replace('\']),', note_end_tag) - note_str = note_str.replace('\',', note_delimiter) - note_str = note_str.replace('\']', '') - note_str = note_str.replace('[\'', '') - note_str = note_str.replace( - '[', '') - note_str = note_str.replace(')]', note_end_tag + '') - sbml_reaction.setNotes(note_str) - - if use_fbc_package: - try: - from libsbml import ConversionProperties, LIBSBML_OPERATION_SUCCESS - conversion_properties = ConversionProperties() - conversion_properties.addOption( - "convert cobra", True, "Convert Cobra model") - result = sbml_doc.convert(conversion_properties) - if result != LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of COBRA to SBML+fbc failed") - except Exception as e: - error_string = 'Error saving as SBML+fbc. %s' - try: - # Check whether the FbcExtension is there - from libsbml import FbcExtension - error_string = error_string % e - except ImportError: - error_string = error_string % "FbcExtension not available in " - "libsbml. If use_fbc_package == True then libsbml must be " - "compiled with the fbc extension." - from libsbml import getLibSBMLDottedVersion - _sbml_version = getLibSBMLDottedVersion() - _major, _minor, _patch = map(int, _sbml_version.split('.')) - if _major < 5 or (_major == 5 and _minor < 8): - error_string += "You've got libsbml %s installed. " - "You need 5.8.0 or later with the fbc package" - - raise Exception(error_string) - return sbml_doc - - -def add_sbml_species(sbml_model, cobra_metabolite, note_start_tag, - note_end_tag, boundary_metabolite=False): - """A helper function for adding cobra metabolites to an sbml model. + # FIXME: always in list + annotation[provider] = identifier + + return annotation + + +def _sbase_annotations(sbase, annotation): + """Set SBase annotations based on cobra annotations. Parameters ---------- - sbml_model: sbml_model object + sbase : libsbml.SBase + SBML object to annotate + annotation : cobra annotation structure + cobra object with annotation information + """ + + if not annotation or len(annotation) == 0: + return - cobra_metabolite: a cobra.Metabolite object + # FIXME: currently no support for qualifiers + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + qualifier = libsbml.BQB_IS - note_start_tag: string - the start tag for parsing cobra notes. this will eventually - be supplanted when COBRA is worked into sbml. + meta_id = "meta_{}".format(sbase.id) + sbase.setMetaId(meta_id) + + # rdf_items = [] + for provider, identifiers in iteritems(annotation): + if provider in ["SBO", "sbo"]: + if provider == "SBO": + logging.warning("'SBO' provider is deprecated, " + "use 'sbo' provider instead") + sbase.setSBOTerm(identifiers) + else: + if isinstance(identifiers, string_types): + identifiers = (identifiers,) + + for identifier in identifiers: + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, + identifier)) + # FIXME: add a check that this worked + sbase.addCVTerm(cv) + + +# ----------------------------------- +# Validation +# ----------------------------------- +def validate_sbml_model(filename, use_libsbml=False, check_model=True, + internal_consistency=True, + check_units_consistency=False, + check_modeling_practice=False): + """Validate SBML model and returns the model along with a list of errors. - note_end_tag: string - the end tag for parsing cobra notes. this will eventually - be supplanted when COBRA is worked into sbml. - boundary_metabolite: bool - if metabolite boundary condition should be set or not + Parameters + ---------- + filename : str + The filename (or SBML string) of the SBML model to be validated. + use_libsbml : boolean {True, False} + Perform SBML validation via libsbml. This can take some time. + internal_consistency: boolean {True, False} + Check internal consistency. + check_units_consistency: boolean {True, False} + Check consistency of units. + check_modeling_practice: boolean {True, False} + Check modeling practise. + check_model: boolean {True, False} + Whether to also check some basic model properties such as reaction + boundaries and compartment formulas. Returns ------- - string: the created metabolite identifier + model : :class:`~cobra.core.Model.Model` object + The cobra model if the file could be read succesfully or None + otherwise. + errors : dict + Warnings and errors grouped by their respective types. + + Raises + ------ + CobraSBMLError + If the file is not a valid SBML Level 3 file with FBC. """ - sbml_species = sbml_model.createSpecies() - the_id = 'M_' + cobra_metabolite.id.replace('-', '__') - # Deal with legacy naming issues - the_compartment = cobra_metabolite.compartment - if the_id.endswith('[%s]' % the_compartment): - the_id = the_id[:-len('[%s]' % the_compartment)] - elif not the_id.endswith('_%s' % the_compartment): - the_id += '_%s' % the_compartment - if boundary_metabolite: - the_id += '_boundary' - sbml_species.setId(the_id) - metabolite_id = the_id - if boundary_metabolite: - sbml_species.setBoundaryCondition(True) - if cobra_metabolite.name: - sbml_species.setName(cobra_metabolite.name) - else: - sbml_species.setName(cobra_metabolite.id) - if the_compartment is not None: + # store errors + errors = {key: [] for key in ("validator", "warnings", "other", + "SBML errors")} + if use_libsbml: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: + errors[key] = [] + + def err(err_msg, group="validator"): + errors[group].append(err_msg) + + # make sure there is exactly one model + doc = _get_doc_from_filename(filename) + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + + if use_libsbml: + # set the unit checking, similar for the other settings + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) + + # validate the document + if internal_consistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + err(_error_string(e), "SBML_FATAL") + elif sev == libsbml.LIBSBML_SEV_ERROR: + err(_error_string(e), "SBML_ERROR") + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + err(_error_string(e), "SBML_SCHEMA_ERROR") + elif sev == libsbml.LIBSBML_SEV_WARNING: + err(_error_string(e), "SBML_WARNING") + + # ensure can be made into model + # all warnings generated while loading will be logged as errors + with catch_warnings(record=True) as warning_list: + simplefilter("always") try: - sbml_species.setCompartment(the_compartment) - except: - warn('metabolite failed: ' + the_id) - return cobra_metabolite - if cobra_metabolite.charge is not None: - sbml_species.setCharge(cobra_metabolite.charge) - # Deal with cases where the formula in the model is not an object but as a - # string - if cobra_metabolite.formula or cobra_metabolite.notes: - tmp_note = '' - if hasattr(cobra_metabolite.formula, 'id'): - tmp_note += '%sFORMULA: %s%s' % (note_start_tag, - cobra_metabolite.formula.id, - note_end_tag) - else: - tmp_note += '%sFORMULA: %s%s' % (note_start_tag, - cobra_metabolite.formula, - note_end_tag) - if hasattr(cobra_metabolite.notes, 'items'): - for the_id_type, the_id in cobra_metabolite.notes.items(): - if the_id_type.lower() == 'charge': - # Use of notes['CHARGE'] has been deprecated in favor of - # metabolite.charge - continue - if not isinstance(the_id_type, str): - the_id_type = str(the_id_type) - if hasattr(the_id, '__iter__') and len(the_id) == 1: - the_id = the_id[0] - if not isinstance(the_id, str): - the_id = str(the_id) - tmp_note += '%s%s: %s%s' % (note_start_tag, - the_id_type, - the_id, note_end_tag) - sbml_species.setNotes(tmp_note + '') - return metabolite_id - - -def fix_legacy_id(id, use_hyphens=False, fix_compartments=False): - id = id.replace('_DASH_', '__') - id = id.replace('_FSLASH_', '/') - id = id.replace('_BSLASH_', "\\") - id = id.replace('_LPAREN_', '(') - id = id.replace('_LSQBKT_', '[') - id = id.replace('_RSQBKT_', ']') - id = id.replace('_RPAREN_', ')') - id = id.replace('_COMMA_', ',') - id = id.replace('_PERIOD_', '.') - id = id.replace('_APOS_', "'") - id = id.replace('&', '&') - id = id.replace('<', '<') - id = id.replace('>', '>') - id = id.replace('"', '"') - if use_hyphens: - id = id.replace('__', '-') - else: - id = id.replace("-", "__") - if fix_compartments: - if len(id) > 2: - if (id[-3] == "(" and id[-1] == ")") or \ - (id[-3] == "[" and id[-1] == "]"): - id = id[:-3] + "_" + id[-2] - return id - - -def read_legacy_sbml(filename, use_hyphens=False): - """read in an sbml file and fix the sbml id's""" - model = create_cobra_model_from_sbml_file(filename, old_sbml=True) - for metabolite in model.metabolites: - metabolite.id = fix_legacy_id(metabolite.id) - model.metabolites._generate_index() - for reaction in model.reactions: - reaction.id = fix_legacy_id(reaction.id) - if reaction.id.startswith("EX_") and reaction.id.endswith("(e)"): - reaction.id = reaction.id[:-3] + "_e" - model.reactions._generate_index() - # remove boundary metabolites (end in _b and only present in exchanges) - for metabolite in list(model.metabolites): - if not metabolite.id.endswith("_b"): - continue - if len(metabolite._reaction) == 1: - if list(metabolite._reaction)[0].id.startswith("EX_"): - metabolite.remove_from_model() - model.metabolites._generate_index() - return model + model = _sbml_to_model(doc) + except CobraSBMLError as e: + err(str(e), "SBML errors") + return None, errors + except Exception as e: + err(str(e), "other") + return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) + + if check_model: + errors["validator"].extend(check_metabolite_compartment_formula(model)) + + return model, errors + + +def _error_string(error, k=None): + """String representation of SBMLError. + + Parameters + ---------- + error : libsbml.SBMLError + k : index of error + + Returns + ------- + string representation of error + """ + package = error.getPackage() + if package == '': + package = 'core' + + error_str = 'E{}: {} ({}, L{}, {}) \n' \ + '{}\n' \ + '[{}] {}\n' \ + '{}\n'.format( + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) + return error_str diff --git a/cobra/io/sbml3.py b/cobra/io/sbml3.py deleted file mode 100644 index 3433048ed..000000000 --- a/cobra/io/sbml3.py +++ /dev/null @@ -1,759 +0,0 @@ -# -*- coding: utf-8 -*- - -from __future__ import absolute_import - -import re -from ast import And, BoolOp, Name, Or -from bz2 import BZ2File -from collections import defaultdict -from decimal import Decimal -from gzip import GzipFile -from tempfile import NamedTemporaryFile -from warnings import catch_warnings, simplefilter, warn - -from six import iteritems, string_types - -from cobra.core import Configuration, Gene, Metabolite, Model, Reaction -from cobra.core.gene import parse_gpr -from cobra.manipulation.modify import _renames -from cobra.manipulation.validate import check_metabolite_compartment_formula -from cobra.util.solver import set_objective - - -try: - from lxml.etree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError, XPath) - - _with_lxml = True -except ImportError: - _with_lxml = False - try: - from xml.etree.cElementTree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError) - except ImportError: - XPath = None - from xml.etree.ElementTree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError) - -# use sbml level 2 from sbml.py (which uses libsbml). Eventually, it would -# be nice to use the libSBML converters directly instead. -try: - import libsbml -except ImportError: - libsbml = None -else: - from cobra.io.sbml import create_cobra_model_from_sbml_file as read_sbml2 - from cobra.io.sbml import write_cobra_model_to_sbml_file as write_sbml2 - -try: - from optlang.symbolics import Basic -except ImportError: - class Basic: - pass - - -CONFIGURATION = Configuration() - -# deal with namespaces -namespaces = {"fbc": "http://www.sbml.org/sbml/level3/version1/fbc/version2", - "sbml": "http://www.sbml.org/sbml/level3/version1/core", - "rdf": "http://www.w3.org/1999/02/22-rdf-syntax-ns#", - "bqbiol": "http://biomodels.net/biology-qualifiers/"} -for key in namespaces: - register_namespace(key, namespaces[key]) - - -def ns(query): - """replace prefixes with namespace""" - for prefix, uri in iteritems(namespaces): - query = query.replace(prefix + ":", "{" + uri + "}") - return query - - -# XPATH query wrappers -fbc_prefix = "{" + namespaces["fbc"] + "}" -sbml_prefix = "{" + namespaces["sbml"] + "}" - -SBML_DOT = "__SBML_DOT__" -# FBC TAGS -OR_TAG = ns("fbc:or") -AND_TAG = ns("fbc:and") -GENEREF_TAG = ns("fbc:geneProductRef") -GPR_TAG = ns("fbc:geneProductAssociation") -GENELIST_TAG = ns("fbc:listOfGeneProducts") -GENE_TAG = ns("fbc:geneProduct") -# XPATHS -BOUND_XPATH = ns("sbml:listOfParameters/sbml:parameter[@value]") -COMPARTMENT_XPATH = ns("sbml:listOfCompartments/sbml:compartment") -GENES_XPATH = GENELIST_TAG + "/" + GENE_TAG -SPECIES_XPATH = ns("sbml:listOfSpecies/sbml:species[@boundaryCondition='%s']") -OBJECTIVES_XPATH = ns("fbc:objective[@fbc:id='%s']/" - "fbc:listOfFluxObjectives/" - "fbc:fluxObjective") -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - -if _with_lxml: - RDF_ANNOTATION_XPATH = ("sbml:annotation/rdf:RDF/" - "rdf:Description[@rdf:about=$metaid]/" - "*[self::bqbiol:isEncodedBy or self::bqbiol:is]/" - "rdf:Bag/rdf:li/@rdf:resource") - extract_rdf_annotation = XPath(RDF_ANNOTATION_XPATH, namespaces=namespaces, - smart_strings=False) -else: - RDF_ANNOTATION_XPATH = ns("sbml:annotation/rdf:RDF/" - "rdf:Description[@rdf:about='%s']/" - "bqbiol:isEncodedBy/" - "rdf:Bag/rdf:li[@rdf:resource]") - - def extract_rdf_annotation(sbml_element, metaid): - search_xpath = RDF_ANNOTATION_XPATH % metaid - for i in sbml_element.iterfind(search_xpath): - yield get_attrib(i, "rdf:resource") - for i in sbml_element.iterfind(search_xpath.replace( - "isEncodedBy", "is")): - yield get_attrib(i, "rdf:resource") - - -class CobraSBMLError(Exception): - pass - - -def get_attrib(tag, attribute, type=lambda x: x, require=False): - value = tag.get(ns(attribute)) - if require and value is None: - msg = "required attribute '%s' not found in tag '%s'" % \ - (attribute, tag.tag) - if tag.get("id") is not None: - msg += " with id '%s'" % tag.get("id") - elif tag.get("name") is not None: - msg += " with name '%s'" % tag.get("name") - raise CobraSBMLError(msg) - return type(value) if value is not None else None - - -def set_attrib(xml, attribute_name, value): - if value is None or value == "": - return - xml.set(ns(attribute_name), str(value)) - - -def parse_stream(filename): - """parses filename or compressed stream to xml""" - try: - if hasattr(filename, "read"): - return parse(filename) - elif filename.endswith(".gz"): - with GzipFile(filename) as infile: - return parse(infile) - elif filename.endswith(".bz2"): - with BZ2File(filename) as infile: - return parse(infile) - else: - return parse(filename) - except ParseError as e: - raise CobraSBMLError("Malformed XML file: " + str(e)) - - -# string utility functions -def clip(string, prefix): - """clips a prefix from the beginning of a string if it exists - - >>> clip("R_pgi", "R_") - "pgi" - - """ - return string[len(prefix):] if string.startswith(prefix) else string - - -def strnum(number): - """Utility function to convert a number to a string""" - if isinstance(number, (Decimal, Basic, str)): - return str(number) - s = "%.15g" % number - return s.rstrip(".") - - -def construct_gpr_xml(parent, expression): - """create gpr xml under parent node""" - if isinstance(expression, BoolOp): - op = expression.op - if isinstance(op, And): - new_parent = SubElement(parent, AND_TAG) - elif isinstance(op, Or): - new_parent = SubElement(parent, OR_TAG) - else: - raise Exception("unsupported operation " + op.__class__) - for arg in expression.values: - construct_gpr_xml(new_parent, arg) - elif isinstance(expression, Name): - gene_elem = SubElement(parent, GENEREF_TAG) - set_attrib(gene_elem, "fbc:geneProduct", "G_" + expression.id) - else: - raise Exception("unsupported operation " + repr(expression)) - - -def annotate_cobra_from_sbml(cobra_element, sbml_element): - sbo_term = sbml_element.get("sboTerm") - if sbo_term is not None: - cobra_element.annotation["sbo"] = sbo_term - meta_id = get_attrib(sbml_element, "metaid") - if meta_id is None: - return - annotation = cobra_element.annotation - for uri in extract_rdf_annotation(sbml_element, metaid="#" + meta_id): - if not uri.startswith("http://identifiers.org/"): - warn("%s does not start with http://identifiers.org/" % uri) - continue - try: - provider, identifier = uri[23:].split("/", 1) - except ValueError: - warn("%s does not conform to http://identifiers.org/provider/id" - % uri) - continue - # handle multiple id's in the same database - if provider in annotation: - # make into a list if necessary - if isinstance(annotation[provider], string_types): - annotation[provider] = [annotation[provider]] - annotation[provider].append(identifier) - else: - cobra_element.annotation[provider] = identifier - - -def annotate_sbml_from_cobra(sbml_element, cobra_element): - if len(cobra_element.annotation) == 0: - return - # get the id so we can set the metaid - tag = sbml_element.tag - if tag.startswith(sbml_prefix) or tag[0] != "{": - prefix = "" - elif tag.startswith(fbc_prefix): - prefix = fbc_prefix - else: - raise ValueError("Can not annotate " + repr(sbml_element)) - id = sbml_element.get(prefix + "id") - if len(id) == 0: - raise ValueError("%s does not have id set" % repr(sbml_element)) - set_attrib(sbml_element, "metaid", id) - annotation = SubElement(sbml_element, ns("sbml:annotation")) - rdf_desc = SubElement(SubElement(annotation, ns("rdf:RDF")), - ns("rdf:Description")) - set_attrib(rdf_desc, "rdf:about", "#" + id) - bag = SubElement(SubElement(rdf_desc, ns("bqbiol:is")), - ns("rdf:Bag")) - for provider, identifiers in sorted(iteritems(cobra_element.annotation)): - if provider == "sbo": - set_attrib(sbml_element, "sboTerm", identifiers) - continue - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - for identifier in identifiers: - li = SubElement(bag, ns("rdf:li")) - set_attrib(li, "rdf:resource", "http://identifiers.org/%s/%s" % - (provider, identifier)) - - -def parse_xml_into_model(xml, number=float): - xml_model = xml.find(ns("sbml:model")) - if get_attrib(xml_model, "fbc:strict") != "true": - warn('loading SBML model without fbc:strict="true"') - - model_id = get_attrib(xml_model, "id") - model = Model(model_id) - model.name = xml_model.get("name") - - model.compartments = {c.get("id"): c.get("name") for c in - xml_model.findall(COMPARTMENT_XPATH)} - # add metabolites - for species in xml_model.findall(SPECIES_XPATH % 'false'): - met = get_attrib(species, "id", require=True) - met = Metabolite(clip(met, "M_")) - met.name = species.get("name") - annotate_cobra_from_sbml(met, species) - met.compartment = species.get("compartment") - met.charge = get_attrib(species, "fbc:charge", int) - met.formula = get_attrib(species, "fbc:chemicalFormula") - model.add_metabolites([met]) - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - boundary_metabolites = {clip(i.get("id"), "M_") - for i in xml_model.findall(SPECIES_XPATH % 'true')} - - # add genes - for sbml_gene in xml_model.iterfind(GENES_XPATH): - gene_id = get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") - gene = Gene(clip(gene_id, "G_")) - gene.name = get_attrib(sbml_gene, "fbc:name") - if gene.name is None: - gene.name = get_attrib(sbml_gene, "fbc:label") - annotate_cobra_from_sbml(gene, sbml_gene) - model.genes.append(gene) - - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - bounds = {bound.get("id"): get_attrib(bound, "value", type=number) - for bound in xml_model.iterfind(BOUND_XPATH)} - # add reactions - reactions = [] - for sbml_reaction in xml_model.iterfind( - ns("sbml:listOfReactions/sbml:reaction")): - reaction = get_attrib(sbml_reaction, "id", require=True) - reaction = Reaction(clip(reaction, "R_")) - reaction.name = sbml_reaction.get("name") - annotate_cobra_from_sbml(reaction, sbml_reaction) - lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) - ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) - try: - reaction.upper_bound = bounds[ub_id] - reaction.lower_bound = bounds[lb_id] - except KeyError as e: - raise CobraSBMLError("No constant bound with id '%s'" % str(e)) - reactions.append(reaction) - - stoichiometry = defaultdict(lambda: 0) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfReactants/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] -= \ - number(species_reference.get("stoichiometry")) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfProducts/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] += \ - get_attrib(species_reference, "stoichiometry", - type=number, require=True) - # needs to have keys of metabolite objects, not ids - object_stoichiometry = {} - for met_id in stoichiometry: - if met_id in boundary_metabolites: - warn("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) - continue - try: - metabolite = model.metabolites.get_by_id(met_id) - except KeyError: - warn("ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) - continue - object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) - # set gene reaction rule - gpr_xml = sbml_reaction.find(GPR_TAG) - if gpr_xml is not None and len(gpr_xml) != 1: - warn("ignoring invalid geneAssociation for " + repr(reaction)) - gpr_xml = None - gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' - # remove outside parenthesis, if any - if gpr.startswith("(") and gpr.endswith(")"): - gpr = gpr[1:-1].strip() - gpr = gpr.replace(SBML_DOT, ".") - reaction.gene_reaction_rule = gpr - try: - model.add_reactions(reactions) - except ValueError as e: - warn(str(e)) - - # objective coefficients are handled after all reactions are added - obj_list = xml_model.find(ns("fbc:listOfObjectives")) - if obj_list is None: - warn("listOfObjectives element not found") - return model - target_objective_id = get_attrib(obj_list, "fbc:activeObjective") - target_objective = obj_list.find( - ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) - obj_direction_long = get_attrib(target_objective, "fbc:type") - obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] - - obj_query = OBJECTIVES_XPATH % target_objective_id - coefficients = {} - for sbml_objective in obj_list.findall(obj_query): - rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") - try: - objective_reaction = model.reactions.get_by_id(rxn_id) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) - try: - coefficients[objective_reaction] = get_attrib( - sbml_objective, "fbc:coefficient", type=number) - except ValueError as e: - warn(str(e)) - set_objective(model, coefficients) - model.solver.objective.direction = obj_direction - return model - - -def model_to_xml(cobra_model, units=True): - xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", - sboTerm="SBO:0000624") - set_attrib(xml, "fbc:required", "false") - xml_model = SubElement(xml, "model") - set_attrib(xml_model, "fbc:strict", "true") - if cobra_model.id is not None: - xml_model.set("id", cobra_model.id) - if cobra_model.name is not None: - xml_model.set("name", cobra_model.name) - - # if using units, add in mmol/gdw/hr - if units: - unit_def = SubElement( - SubElement(xml_model, "listOfUnitDefinitions"), - "unitDefinition", id="mmol_per_gDW_per_hr") - list_of_units = SubElement(unit_def, "listOfUnits") - SubElement(list_of_units, "unit", kind="mole", scale="-3", - multiplier="1", exponent="1") - SubElement(list_of_units, "unit", kind="gram", scale="0", - multiplier="1", exponent="-1") - SubElement(list_of_units, "unit", kind="second", scale="0", - multiplier="3600", exponent="-1") - - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = CONFIGURATION.lower_bound - max_value = CONFIGURATION.upper_bound - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) - - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction - - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id - - # add in compartments - compartments_list = SubElement(xml_model, "listOfCompartments") - compartments = cobra_model.compartments - for compartment, name in iteritems(compartments): - SubElement(compartments_list, "compartment", id=compartment, name=name, - constant="true") - - # add in metabolites - species_list = SubElement(xml_model, "listOfSpecies") - for met in cobra_model.metabolites: - species = SubElement(species_list, "species", - id="M_" + met.id, - # Useless required SBML parameters - constant="false", - boundaryCondition="false", - hasOnlySubstanceUnits="false") - set_attrib(species, "name", met.name) - annotate_sbml_from_cobra(species, met) - set_attrib(species, "compartment", met.compartment) - set_attrib(species, "fbc:charge", met.charge) - set_attrib(species, "fbc:chemicalFormula", met.formula) - - # add in genes - if len(cobra_model.genes) > 0: - genes_list = SubElement(xml_model, GENELIST_TAG) - for gene in cobra_model.genes: - gene_id = gene.id.replace(".", SBML_DOT) - sbml_gene = SubElement(genes_list, GENE_TAG) - set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) - name = gene.name - if name is None or len(name) == 0: - name = gene.id - set_attrib(sbml_gene, "fbc:label", gene_id) - set_attrib(sbml_gene, "fbc:name", name) - annotate_sbml_from_cobra(sbml_gene, gene) - - # add in reactions - reactions_list = SubElement(xml_model, "listOfReactions") - for reaction in cobra_model.reactions: - id = "R_" + reaction.id - sbml_reaction = SubElement( - reactions_list, "reaction", - id=id, - # Useless required SBML parameters - fast="false", - reversible=str(reaction.lower_bound < 0).lower()) - set_attrib(sbml_reaction, "name", reaction.name) - annotate_sbml_from_cobra(sbml_reaction, reaction) - # add in bounds - set_attrib(sbml_reaction, "fbc:upperFluxBound", - create_bound(reaction, "upper_bound")) - set_attrib(sbml_reaction, "fbc:lowerFluxBound", - create_bound(reaction, "lower_bound")) - - # objective coefficient - if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) - - # stoichiometry - reactants = {} - products = {} - for metabolite, stoichiomety in iteritems(reaction._metabolites): - met_id = "M_" + metabolite.id - if stoichiomety > 0: - products[met_id] = strnum(stoichiomety) - else: - reactants[met_id] = strnum(-stoichiomety) - if len(reactants) > 0: - reactant_list = SubElement(sbml_reaction, "listOfReactants") - for met_id, stoichiomety in sorted(iteritems(reactants)): - SubElement(reactant_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - if len(products) > 0: - product_list = SubElement(sbml_reaction, "listOfProducts") - for met_id, stoichiomety in sorted(iteritems(products)): - SubElement(product_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - - # gene reaction rule - gpr = reaction.gene_reaction_rule - if gpr is not None and len(gpr) > 0: - gpr = gpr.replace(".", SBML_DOT) - gpr_xml = SubElement(sbml_reaction, GPR_TAG) - try: - parsed, _ = parse_gpr(gpr) - construct_gpr_xml(gpr_xml, parsed.body) - except Exception as e: - print("failed on '%s' in %s" % - (reaction.gene_reaction_rule, repr(reaction))) - raise e - - return xml - - -def read_sbml_model(filename, number=float, **kwargs): - if not _with_lxml: - warn("Install lxml for faster SBML I/O", ImportWarning) - xmlfile = parse_stream(filename) - xml = xmlfile.getroot() - # use libsbml if not l3v1 with fbc v2 - use_libsbml = (xml.get("level") != "3" or xml.get("version") != "1" or - get_attrib(xml, "fbc:required") is None) - if use_libsbml: - if libsbml is None: - raise ImportError("libSBML required for fbc < 2") - # libsbml needs a file string, so write to temp file if a file handle - if hasattr(filename, "read"): - with NamedTemporaryFile(suffix=".xml", delete=False) as outfile: - xmlfile.write(outfile, encoding="UTF-8", xml_declaration=True) - filename = outfile.name - return read_sbml2(filename, **kwargs) - try: - return parse_xml_into_model(xml, number=number) - except Exception: - raise CobraSBMLError( - "Something went wrong reading the model. You can get a detailed " - "report using the `cobra.io.sbml3.validate_sbml_model` function " - "or using the online validator at http://sbml.org/validator") - - -id_required = {ns(i) for i in ("sbml:model", "sbml:reaction:", "sbml:species", - "fbc:geneProduct", "sbml:compartment", - "sbml:parameter", "sbml:UnitDefinition", - "fbc:objective")} -invalid_id_detector = re.compile("|".join(re.escape(i[0]) for i in _renames)) - - -def validate_sbml_model(filename, check_model=True): - """Returns the model along with a list of errors. - - Parameters - ---------- - filename : str - The filename of the SBML model to be validated. - check_model: bool, optional - Whether to also check some basic model properties such as reaction - boundaries and compartment formulas. - - Returns - ------- - model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None - otherwise. - errors : dict - Warnings and errors grouped by their respective types. - - Raises - ------ - CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. - """ - xmlfile = parse_stream(filename) - xml = xmlfile.getroot() - # use libsbml if not l3v1 with fbc v2 - use_libsbml = (xml.get("level") != "3" or xml.get("version") != "1" or - get_attrib(xml, "fbc:required") is None) - if use_libsbml: - raise CobraSBMLError("XML is not SBML level 3 v1 with fbc v2") - - errors = {k: [] for k in ("validator", "warnings", "SBML errors", "other")} - - def err(err_msg, group="validator"): - errors[group].append(err_msg) - - # make sure there is exactly one model - xml_models = xml.findall(ns("sbml:model")) - if len(xml_models) == 0: - raise CobraSBMLError("No SBML model detected in file") - if len(xml_models) > 1: - err("More than 1 SBML model detected in file") - xml_model = xml_models[0] - - # make sure all sbml id's are valid - all_ids = set() - for element in xmlfile.iter(): - if element.tag.startswith(fbc_prefix): - prefix = fbc_prefix - elif element.tag.startswith(sbml_prefix): - prefix = "" - else: - continue - str_id = element.get(prefix + "id", None) - element_name = element.tag.split("}")[-1] - id_repr = "%s id '%s' " % (element_name, str_id) - if str_id is None or len(str_id) == 0: - if element.tag in id_required: - err(element_name + " missing id") - else: - if str_id in all_ids: - err("duplicate id for " + id_repr) - all_ids.add(str_id) - try: - str_id.encode("ascii") - except UnicodeEncodeError as e: - err("invalid character '%s' found in %s" % - (str_id[e.start:e.end], id_repr)) - if invalid_id_detector.search(str_id): - bad_chars = "".join(invalid_id_detector.findall(str_id)) - err("invalid character%s '%s' found in %s" % - ("s" if len(bad_chars) > 1 else "", bad_chars, id_repr)) - if not str_id[0].isalpha(): - err("%s does not start with alphabet character" % id_repr) - - # check SBO terms - for element in xml.findall(".//*[@sboTerm]"): - sbo_term = element.get("sboTerm") - if not sbo_term.startswith("SBO:"): - err("sboTerm '%s' does not begin with 'SBO:'" % sbo_term) - - # ensure can be made into model - # all warnings generated while loading will be logged as errors - with catch_warnings(record=True) as warning_list: - simplefilter("always") - try: - model = parse_xml_into_model(xml) - except CobraSBMLError as e: - err(str(e), "SBML errors") - return None, errors - except Exception as e: - err(str(e), "other") - return None, errors - errors["warnings"].extend(str(i.message) for i in warning_list) - - # check genes - xml_genes = { - get_attrib(i, "fbc:id").replace(SBML_DOT, ".") - for i in xml_model.iterfind(GENES_XPATH)} - for gene in model.genes: - if "G_" + gene.id not in xml_genes and gene.id not in xml_genes: - err("No gene specfied with id 'G_%s'" % gene.id) - - if check_model: - errors["validator"].extend(check_metabolite_compartment_formula(model)) - - return model, errors - - -def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): - if not _with_lxml: - warn("Install lxml for faster SBML I/O", ImportWarning) - if not use_fbc_package: - if libsbml is None: - raise ImportError("libSBML required to write non-fbc models") - write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - return - # create xml - xml = model_to_xml(cobra_model, **kwargs) - write_args = {"encoding": "UTF-8", "xml_declaration": True} - if _with_lxml: - write_args["pretty_print"] = True - write_args["pretty_print"] = True - else: - indent_xml(xml) - # write xml to file - should_close = True - if hasattr(filename, "write"): - xmlfile = filename - should_close = False - elif filename.endswith(".gz"): - xmlfile = GzipFile(filename, "wb") - elif filename.endswith(".bz2"): - xmlfile = BZ2File(filename, "wb") - else: - xmlfile = open(filename, "wb") - ElementTree(xml).write(xmlfile, **write_args) - if should_close: - xmlfile.close() - - -# inspired by http://effbot.org/zone/element-lib.htm#prettyprint -def indent_xml(elem, level=0): - """indent xml for pretty printing""" - i = "\n" + level * " " - if len(elem): - if not elem.text or not elem.text.strip(): - elem.text = i + " " - if not elem.tail or not elem.tail.strip(): - elem.tail = i - for elem in elem: - indent_xml(elem, level + 1) - if not elem.tail or not elem.tail.strip(): - elem.tail = i - else: - if level and (not elem.tail or not elem.tail.strip()): - elem.tail = i diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py deleted file mode 100644 index e03c2c83f..000000000 --- a/cobra/io/sbmlnew.py +++ /dev/null @@ -1,1217 +0,0 @@ -""" -SBML import and export using python-libsbml(-experimental). - -- The SBML importer supports all versions of SBML and the fbc package. -- The SBML exporter writes SBML L3 models. -- Annotation information is stored on the cobrapy objects -- Information from the group package is read - -Parsing of fbc models was implemented as efficient as possible, whereas -(discouraged) fallback solutions are not optimized for efficiency. - -TODO: fix incorrect boundary conditions - -TODO: support compression on file handles -TODO: support writing to file handles - -TODO: update annotation format (and support qualifiers) -TODO: write groups information -TODO: read groups information -TODO: write compartment annotations and notes -TODO: better validation -""" - -from __future__ import absolute_import - -import os -import re -import traceback -import logging -from warnings import catch_warnings, simplefilter -from six import string_types, iteritems -from collections import defaultdict, namedtuple - -import libsbml -from cobra.core import Gene, Metabolite, Model, Reaction -from cobra.util.solver import set_objective, linear_reaction_coefficients -from cobra.manipulation.validate import check_metabolite_compartment_formula - - -class CobraSBMLError(Exception): - """ SBML error class. """ - pass - - -LOGGER = logging.getLogger(__name__) -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - -# ---------------------------------------------------------- -# Defaults for writing SBML -# ---------------------------------------------------------- -LOWER_BOUND = -1000 -UPPER_BOUND = 1000 -LOWER_BOUND_ID = "cobra_default_lb" -UPPER_BOUND_ID = "cobra_default_ub" -ZERO_BOUND_ID = "cobra_0_bound" - -SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" -SBO_FLUX_BOUND = "SBO:0000625" - -Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) -UNITS_FLUX = ("mmol_per_gDW_per_hr", - [ - Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, - exponent=1), - Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, - exponent=-1), - Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, - exponent=-1) - ]) -# ---------------------------------------------------------- -# Functions for id replacements (import/export) -# ---------------------------------------------------------- -F_GENE = "F_GENE" -F_GENE_REV = "F_GENE_REV" -F_SPECIE = "F_SPECIE" -F_SPECIE_REV = "F_SPECIE_REV" -F_REACTION = "F_REACTION" -F_REACTION_REV = "F_REACTION_REV" - -SBML_DOT = "__SBML_DOT__" - - -def _clip(s, prefix): - """Clips a prefix from the beginning of a string if it exists.""" - return s[len(prefix):] if s.startswith(prefix) else s - - -def _f_gene(s, prefix="G_"): - s = s.replace(SBML_DOT, ".") - return _clip(s, prefix) - - -def _f_gene_rev(s, prefix="G_"): - return prefix + s.replace(".", SBML_DOT) - - -def _f_specie(s, prefix="M_"): - return _clip(s, prefix) - - -def _f_specie_rev(s, prefix="M_"): - return prefix + s - - -def _f_reaction(s, prefix="R_"): - return _clip(s, prefix) - - -def _f_reaction_rev(s, prefix="R_"): - return prefix + s - - -F_REPLACE = { - F_GENE: _f_gene, - F_GENE_REV: _f_gene_rev, - F_SPECIE: _f_specie, - F_SPECIE_REV: _f_specie_rev, - F_REACTION: _f_reaction, - F_REACTION_REV: _f_reaction_rev, -} - - -# ---------------------- -# Read SBML -# ---------------------- -def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): - """Reads SBML model from given filename. - - If the given filename ends with the suffix ''.gz'' (for example, - ''myfile.xml.gz'),' the file is assumed to be compressed in gzip - format and will be automatically decompressed upon reading. Similarly, - if the given filename ends with ''.zip'' or ''.bz2',' the file is - assumed to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be read uncompressed. Note that - if the file is in zip format but the archive contains more than one - file, only the first file in the archive will be read and the rest - ignored. - - To read a gzip/zip file, libSBML needs to be configured and linked - with the zlib library at compile time. It also needs to be linked - with the bzip2 library to read files in bzip2 format. (Both of these - are the default configurations for libSBML.) - - This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models - are converted to FBC-v2 models before reading. - - The parser tries to fall back to information in notes dictionaries - if information is not available in the FBC packages, e.g., - CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. - - Parameters - ---------- - filename : path to SBML file, or SBML string, or SBML file handle - SBML which is read into cobra model - number: data type of stoichiometry: {float, int} - In which data type should the stoichiometry be parsed. - f_replace : dict of replacement functions for id replacement - Dictionary of replacement functions for gene, specie, and reaction. - By default the following id changes are performed on import: - clip G_ from genes, clip M_ from species, clip R_ from reactions - If no replacements should be performed, set f_replace={}, None - - Returns - ------- - cobra.core.Model - - Notes - ----- - Provided file handles cannot be opened in binary mode, i.e., use - with open(path, "r" as f): - read_sbml_model(f) - File handles to compressed files are not supported yet. - """ - try: - doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc, number=number, - f_replace=f_replace, **kwargs) - except Exception: - print(traceback.print_exc()) - raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml3.validate_sbml_model` " - "function or using the online validator at " - "http://sbml.org/validator") - - -def _get_doc_from_filename(filename): - """Get SBMLDocument from given filename. - - Parameters - ---------- - filename : path to SBML, or SBML string, or filehandle - - Returns - ------- - libsbml.SBMLDocument - """ - print(filename) - if isinstance(filename, string_types): - if os.path.exists(filename): - # SBML as file - doc = libsbml.readSBMLFromFile( - filename) # type: libsbml.SBMLDocument - else: - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) - elif hasattr(filename, "read"): - # File handle - doc = libsbml.readSBMLFromString(filename.read()) - else: - raise CobraSBMLError("Input format for 'filename' is not supported.") - - return doc - - -def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): - """Creates cobra model from SBMLDocument. - - Parameters - ---------- - doc: libsbml.SBMLDocument - number: data type of stoichiometry: {float, int} - In which data type should the stoichiometry be parsed. - f_replace : dict of replacement functions for id replacement - - Returns - ------- - cobra.core.Model - """ - if f_replace is None: - f_replace = {} - - # SBML model - model = doc.getModel() # type: libsbml.Model - if model is None: - raise CobraSBMLError("No SBML model detected in file.") - model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin - - if not model_fbc: - LOGGER.warning("Model does not contain FBC information.") - else: - if not model_fbc.isSetStrict(): - LOGGER.warning('Loading SBML model without fbc:strict="true"') - - # fbc-v1 (legacy) - doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin - fbc_version = doc_fbc.getPackageVersion() - - if fbc_version == 1: - LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" - " using fbc-v2)") - conversion_properties = libsbml.ConversionProperties() - conversion_properties.addOption("convert fbc v1 to fbc v2", True, - "Convert FBC-v1 model to FBC-v2") - result = doc.convert(conversion_properties) - if result != libsbml.LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") - - # Model - cobra_model = Model(model.id) - cobra_model.name = model.name - - # meta information - meta = { - "model.id": model.getId(), - "level": model.getLevel(), - "version": model.getVersion(), - "packages": [] - } - # History - creators = [] - created = None - if model.isSetModelHistory(): - history = model.getModelHistory() # type: libsbml.ModelHistory - - if history.isSetCreatedDate(): - created = history.getCreatedDate() - - for c in history.getListCreators(): # type: libsbml.ModelCreator - creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 - "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 - "email": c.getEmail() if c.isSetEmail() else None, - }) - - meta["creators"] = creators - meta["created"] = created - meta["notes"] = _parse_notes(doc) - meta["notes"] = _parse_notes(doc) - meta["annotation"] = _parse_annotations(doc) - - info = "<{}> SBML L{}V{}".format(model.getId(), - model.getLevel(), model.getVersion()) - packages = {} - for k in range(doc.getNumPlugins()): - plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin - key, value = plugin.getPackageName(), plugin.getPackageVersion() - packages[key] = value - info += ", {}-v{}".format(key, value) - if key not in ["fbc", "groups"]: - LOGGER.warning("SBML package '{}' not supported by cobrapy," - "information is not parsed".format(key)) - meta["info"] = info - meta["packages"] = packages - cobra_model._sbml = meta - print("READ", cobra_model._sbml["info"]) - - # notes and annotations - cobra_model.notes = _parse_notes(model) - cobra_model.annotation = _parse_annotations(model) - - # Compartments - cobra_model.compartments = {c.id: c.name for c in model.compartments} - - # Species - boundary_ids = set() - metabolites = [] - for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.id, "id") - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - - met = Metabolite(sid) - met.name = s.name - met.notes = _parse_notes(s) - met._notes = _parse_notes_dictionary(s) - met.annotation = _parse_annotations(s) - met.compartment = s.compartment - - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if s_fbc: - met.charge = s_fbc.getCharge() - met.formula = s_fbc.getChemicalFormula() - else: - if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s, use fbc:charge" - "instead." % s) - met.charge = s.getCharge() - else: - if 'CHARGE' in met._notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s, " - "use fbc:charge instead." % s) - try: - met.charge = int(met._notes['CHARGE']) - except ValueError: - # handle nan, na, NA, ... - pass - - if 'FORMULA' in met._notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s, " - "use fbc:chemicalFormula instead." % s) - met.formula = met._notes['FORMULA'] - - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - if s.getBoundaryCondition() is True: - boundary_ids.add(s.id) - - metabolites.append(met) - - cobra_model.add_metabolites(metabolites) - - # Genes - if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct - gid = gp.id - if f_replace and F_GENE in f_replace: - gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gp.name - if gene.name is None: - gene.name = gp.getId() - gene.annotation = _parse_annotations(gp) - gene.notes = _parse_notes(gp) - - cobra_model.genes.append(gene) - else: - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - # fallback to notes information - - notes = _parse_notes_dictionary(reaction) - if "GENE ASSOCIATION" in notes: - gpr = notes['GENE ASSOCIATION'] - elif "GENE_ASSOCIATION" in notes: - gpr = notes['GENE_ASSOCIATION'] - else: - gpr = '' - - if len(gpr) > 0: - gpr = gpr.replace("(", ";") - gpr = gpr.replace(")", ";") - gpr = gpr.replace("or", ";") - gpr = gpr.replace("and", ";") - gids = [t.strip() for t in gpr.split(';')] - # create missing genes - for gid in gids: - if f_replace and F_GENE in f_replace: - gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) - - # GPR rules - def process_association(ass): - """ Recursively convert gpr association to a gpr string. """ - if ass.isFbcOr(): - return " ".join( - ["(", ' or '.join(process_association(c) - for c in ass.getListOfAssociations()), ")"] - ) - elif ass.isFbcAnd(): - return " ".join( - ["(", ' and '.join(process_association(c) - for c in ass.getListOfAssociations()), ")"]) - elif ass.isGeneProductRef(): - gid = ass.getGeneProduct() - if f_replace and F_GENE in f_replace: - return f_replace[F_GENE](gid) - else: - return gid - - # Reactions - reactions = [] - for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - reaction = Reaction(rid) - reaction.name = r.name - reaction.annotation = _parse_annotations(r) - reaction.notes = _parse_notes(r) - reaction._notes = _parse_notes_dictionary(r) - - # set bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - if r_fbc: - # bounds in fbc - lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), - "lowerFluxBound") - ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), - "upperFluxBound") - p_lb = model.getParameter(lb_id) - p_ub = model.getParameter(ub_id) - - if p_lb.constant and (p_lb.value is not None): - reaction.lower_bound = p_lb.value - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_lb, r)) - - if p_ub.constant and (p_ub.value is not None): - reaction.upper_bound = p_ub.value - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_ub, r)) - - elif r.isSetKineticLaw(): - # some legacy models encode bounds in kinetic laws - klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_lb = klaw.getParameter("LOWER_BOUND") - if p_lb: - reaction.lower_bound = p_lb.value - else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - p_ub = klaw.getParameter("UPPER_BOUND") - if p_ub: - reaction.upper_bound = p_ub.value - else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - - LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % r) - - else: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - - reactions.append(reaction) - - # parse equation - stoichiometry = defaultdict(lambda: 0) - for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) - - for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) - - # needs to have keys of metabolite objects, not ids - object_stoichiometry = {} - for met_id in stoichiometry: - - # FIXME: THIS IS INCORRECT BEHAVIOUR - # boundary species must be created but additional exchange - # reactions must be added to the model - if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.id)) - continue - try: - metabolite = cobra_model.metabolites.get_by_id(met_id) - except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.id)) - continue - object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) - - # GPR - if r_fbc: - gpr = '' - gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation - if gpa is not None: - # type: libsbml.FbcAssociation - association = gpa.getAssociation() - gpr = process_association(association) - else: - # fallback to notes information - notes = reaction._notes - if "GENE ASSOCIATION" in notes: - gpr = notes['GENE ASSOCIATION'] - elif "GENE_ASSOCIATION" in notes: - gpr = notes['GENE_ASSOCIATION'] - else: - gpr = '' - - if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead." % r) - if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) - - # remove outside parenthesis, if any - if gpr.startswith("(") and gpr.endswith(")"): - gpr = gpr[1:-1].strip() - - reaction.gene_reaction_rule = gpr - - cobra_model.add_reactions(reactions) - - # Objective - obj_direction = "max" - coefficients = {} - if model_fbc: - obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives - if obj_list is None: - LOGGER.warning("listOfObjectives element not found") - elif obj_list.size() == 0: - LOGGER.warning("No objective in listOfObjectives") - elif not obj_list.getActiveObjective(): - LOGGER.warning("No active objective in listOfObjectives") - else: - obj_id = obj_list.getActiveObjective() - obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective - obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - - for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective - rid = flux_obj.getReaction() - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - try: - objective_reaction = cobra_model.reactions.get_by_id(rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) - try: - coefficients[objective_reaction] = number( - flux_obj.getCoefficient() - ) - except ValueError as e: - LOGGER.warning(str(e)) - set_objective(cobra_model, coefficients) - cobra_model.solver.objective.direction = obj_direction - else: - # some legacy models encode objective coefficients in kinetic laws - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - if reaction.isSetKineticLaw(): - - klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_oc = klaw.getParameter( - "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter - if p_oc: - rid = reaction.id - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - try: - objective_reaction = cobra_model.reactions.get_by_id( - rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) - try: - coefficients[objective_reaction] = number(p_oc.value) - except ValueError as e: - LOGGER.warning(str(e)) - - LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % reaction) - - set_objective(cobra_model, coefficients) - cobra_model.solver.objective.direction = obj_direction - - # TODO: parse groups - - return cobra_model - - -# ---------------------- -# Write SBML -# ---------------------- -def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): - """Writes cobra model to filename. - - The created model is SBML level 3 version 1 (L1V3) with - fbc package v2 (fbc-v2). - - If the given filename ends with the suffix ".gz" (for example, - "myfile.xml.gz"), libSBML assumes the caller wants the file to be - written compressed in gzip format. Similarly, if the given filename - ends with ".zip" or ".bz2", libSBML assumes the caller wants the - file to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be written uncompressed. Special - considerations for the zip format: If the given filename ends with - ".zip", the file placed in the zip archive will have the suffix - ".xml" or ".sbml". For example, the file in the zip archive will - be named "test.xml" if the given filename is "test.xml.zip" or - "test.zip". Similarly, the filename in the archive will be - "test.sbml" if the given filename is "test.sbml.zip". - - Parameters - ---------- - cobra_model : cobra.core.Model - Model instance which is written to SBML - filename : string - path to which the model is written - use_fbc_package : boolean {True, False} - should the fbc package be used - f_replace: dict of replacement functions for id replacement - """ - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) - - -def _model_to_sbml(cobra_model, f_replace=None, units=True): - """Convert Cobra model to SBMLDocument. - - Parameters - ---------- - cobra_model : cobra.core.Model - Cobra model instance - f_replace : dict of replacement functions - Replacement to apply on identifiers. - units : boolean - Should the FLUX_UNITS be written in the SBMLDocument. - - Returns - ------- - libsbml.SBMLDocument - """ - if f_replace is None: - f_replace = {} - - sbmlns = libsbml.SBMLNamespaces(3, 1) - sbmlns.addPackageNamespace("fbc", 2) - - doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument - doc.setPackageRequired("fbc", False) - doc.setSBOTerm(SBO_FBA_FRAMEWORK) - model = doc.createModel() # type: libsbml.Model - model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin - model_fbc.setStrict(True) - - if cobra_model.id is not None: - model.setId(cobra_model.id) - if cobra_model.name is not None: - model.setName(cobra_model.name) - - # Meta information (ModelHistory) - print("WRITE", cobra_model._sbml["info"]) - if hasattr(cobra_model, "_sbml"): - meta = cobra_model._sbml - history = libsbml.ModelHistory() # type: libsbml.ModelHistory - if "created" in meta: - history.setCreatedDate(meta["created"]) - if "annotation" in meta: - _sbase_annotations(doc, meta["annotation"]) - _sbase_notes(doc, meta["notes"]) - if "creators" in meta: - for creator in meta["creators"]: - c = libsbml.ModelCreator() # type: libsbml.ModelCreator - if creator.get("familyName", None): - c.setFamilyName(creator["familyName"]) - if creator.get("givenName", None): - c.setFamilyName(creator["givenName"]) - if creator.get("organisation", None): - c.setFamilyName(creator["organisation"]) - if creator.get("email", None): - c.setFamilyName(creator["email"]) - history.addCreator(c) - - # Units - if units: - # type: libsbml.UnitDefinition - flux_udef = model.createUnitDefinition() - flux_udef.setId(UNITS_FLUX[0]) - for u in UNITS_FLUX[1]: - unit = flux_udef.createUnit() # type: libsbml.Unit - unit.setKind(u.kind) - unit.setExponent(u.exponent) - unit.setScale(u.scale) - unit.setMultiplier(u.multiplier) - - # Flux bounds - def _create_bound(model, reaction, bound_type): - """Creates bound in model for given reaction. - - Adds the parameters for the bounds to the SBML model. - - Parameters - ---------- - model : libsbml.Model - SBML model instance - reaction : cobra.core.Reaction - Cobra reaction instance from which the bounds are read. - bound_type : {LOWER_BOUND, UPPER_BOUND} - Type of bound - - Returns - ------- - Id of bound parameter. - """ - value = getattr(reaction, bound_type) - if value == LOWER_BOUND: - return LOWER_BOUND_ID - elif value == 0: - return ZERO_BOUND_ID - elif value == UPPER_BOUND: - return UPPER_BOUND_ID - else: - # new parameter - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - pid = rid + "_" + bound_type - _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) - return pid - - def _create_parameter(model, pid, value, sbo=None, constant=True): - """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) - if sbo: - p.setSBOTerm(sbo) - if units: - p.setUnits(flux_udef.getId()) - - # minimum and maximum value from model - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = LOWER_BOUND - max_value = UPPER_BOUND - - _create_parameter(model, pid=LOWER_BOUND_ID, - value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=UPPER_BOUND_ID, - value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=ZERO_BOUND_ID, - value=0, sbo=SBO_DEFAULT_FLUX_BOUND) - - # Compartments - # FIXME: use first class compartment model - for cid, name in iteritems(cobra_model.compartments): - c = model.createCompartment() # type: libsbml.Compartment - c.setId(cid) - c.setName(name) - c.setConstant(True) - - # FIXME: write annotations and notes (from first class model) - # _sbase_notes(c, com.notes) - # _sbase_annotations(c, com.annotation) - - # Species - for met in cobra_model.metabolites: - s = model.createSpecies() # type: libsbml.Species - mid = met.id - if f_replace and F_SPECIE_REV in f_replace: - mid = f_replace[F_SPECIE_REV](mid) - s.setId(mid) - s.setConstant(True) - s.setBoundaryCondition(True) - s.setHasOnlySubstanceUnits(False) - s.setName(met.name) - s.setCompartment(met.compartment) - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if met.charge is not None: - s_fbc.setCharge(met.charge) - if met.formula is not None: - s_fbc.setChemicalFormula(met.formula) - - _sbase_annotations(s, met.annotation) - _sbase_notes(s, met.notes) - - # Genes - for gene in cobra_model.genes: - gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id - if f_replace and F_GENE_REV in f_replace: - gid = f_replace[F_GENE_REV](gid) - gp.setId(gid) - gname = gene.name - if gname is None or len(gname) == 0: - gname = gid - gp.setName(gname) - gp.setLabel(gid) - - _sbase_annotations(gp, gene.annotation) - _sbase_notes(gp, gene.notes) - - # Objective - objective = model_fbc.createObjective() # type: libsbml.Objective - objective.setId("obj") - objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - model_fbc.setActiveObjectiveId("obj") - - # Reactions - reaction_coefficients = linear_reaction_coefficients(cobra_model) - for reaction in cobra_model.reactions: - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - r = model.createReaction() # type: libsbml.Reaction - r.setId(rid) - r.setName(reaction.name) - r.setFast(False) - r.setReversible((reaction.lower_bound < 0)) - _sbase_annotations(r, reaction.annotation) - _sbase_notes(r, reaction.notes) - - # stoichiometry - for metabolite, stoichiomety in iteritems(reaction._metabolites): - sid = metabolite.id - if f_replace and F_SPECIE_REV in f_replace: - sid = f_replace[F_SPECIE_REV](sid) - if stoichiomety < 0: - sref = r.createReactant() # type: libsbml.SpeciesReference - sref.setSpecies(sid) - sref.setStoichiometry(-stoichiomety) - sref.setConstant(True) - else: - sref = r.createProduct() # type: libsbml.SpeciesReference - sref.setSpecies(sid) - sref.setStoichiometry(stoichiomety) - sref.setConstant(True) - - # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - - # GPR - gpr = reaction.gene_reaction_rule - if gpr is not None and len(gpr) > 0: - gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation - # replace ids - if f_replace and F_GENE_REV in f_replace: - tokens = gpr.split(' ') - for k in range(len(tokens)): - if tokens[k] not in ['and', 'or', '(', ')']: - tokens[k] = f_replace[F_GENE_REV](tokens[k]) - gpr = " ".join(tokens) - - gpa.setAssociation(gpr) - - # objective coefficients - if reaction_coefficients.get(reaction, 0) != 0: - flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective - flux_obj.setReaction(rid) - flux_obj.setCoefficient(reaction.objective_coefficient) - - # TODO: write groups (with groups extension) - - return doc - - -def _check_required(sbase, value, attribute): - """Get required attribute from the SBase. - - Parameters - ---------- - sbase : libsbml.SBase - value : existing value - attribute: name of attribute - - Returns - ------- - attribute value (or value if already set) - """ - if value is None: - msg = "required attribute '%s' not found in '%s'" % \ - (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % sbase.get("name") - raise CobraSBMLError(msg) - return value - - -# ---------------------- -# Notes -# ---------------------- -def _parse_notes(sbase): - """Creates dictionary of notes. - - Parameters - ---------- - sbase : libsbml.SBase - - Returns - ------- - notes str - """ - return sbase.getNotesString() - - -def _parse_notes_dictionary(sbase): - """Creates dictionary of COBRA notes. - Various such formats can occur. - - - Parameters - ---------- - sbase : libsbml.SBase - - Returns - ------- - dict of notes - """ - notes = sbase.getNotesString() - if notes and len(notes) > 0: - pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} - else: - return {} - - -def _sbase_notes(sbase, notes): - """Set SBase notes based on cobra object notes. - - Parameters - ---------- - sbase : libsbml.SBase - SBML object to set notes on - notes : notes object - notes information from cobra object - """ - if notes: - sbase.setNotes(notes) - - -# ---------------------- -# Annotations -# ---------------------- -# FIXME: currently only the terms, but not the qualifier are parsed -URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" -URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) - - -def _parse_annotations(sbase): - """Parses cobra annotations from a given SBase object. - - Annotations are dictionaries with the providers as keys. - - Parameters - ---------- - sbase : libsbml.SBase - SBase from which the SBML annotations are read - - Returns - ------- - dict (annotation dictionary) - """ - annotation = {} - - # SBO term - if sbase.isSetSBOTerm(): - annotation["sbo"] = sbase.getSBOTermID() - - # RDF annotation - cvterms = sbase.getCVTerms() - if cvterms is None: - return - - for cvterm in cvterms: # type: libsbml.CVTerm - for k in range(cvterm.getNumResources()): - uri = cvterm.getResourceURI(k) - - # FIXME: read and store the qualifier - - tokens = uri.split('/') - if len(tokens) != 5 or not tokens[2] == "identifiers.org": - LOGGER.warning("%s does not conform to " - "http(s)://identifiers.org/collection/id" % uri) - continue - - provider, identifier = tokens[3], tokens[4] - if provider in annotation: - if isinstance(annotation[provider], string_types): - annotation[provider] = [annotation[provider]] - annotation[provider].append(identifier) - else: - # FIXME: always in list - annotation[provider] = identifier - - return annotation - - -def _sbase_annotations(sbase, annotation): - """Set SBase annotations based on cobra annotations. - - Parameters - ---------- - sbase : libsbml.SBase - SBML object to annotate - annotation : cobra annotation structure - cobra object with annotation information - """ - - if not annotation or len(annotation) == 0: - return - - # FIXME: currently no support for qualifiers - qualifier_type = libsbml.BIOLOGICAL_QUALIFIER - qualifier = libsbml.BQB_IS - - meta_id = "meta_{}".format(sbase.id) - sbase.setMetaId(meta_id) - - # rdf_items = [] - for provider, identifiers in iteritems(annotation): - if provider in ["SBO", "sbo"]: - if provider == "SBO": - logging.warning("'SBO' provider is deprecated, " - "use 'sbo' provider instead") - sbase.setSBOTerm(identifiers) - else: - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - - for identifier in identifiers: - cv = libsbml.CVTerm() # type: libsbml.CVTerm - cv.setQualifierType(qualifier_type) - if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: - cv.setBiologicalQualifierType(qualifier) - elif qualifier_type == libsbml.MODEL_QUALIFIER: - cv.setModelQualifierType(qualifier) - else: - raise CobraSBMLError('Unsupported qualifier: ' - '%s' % qualifier) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, - identifier)) - # FIXME: add a check that this worked - sbase.addCVTerm(cv) - - -# ----------------------------------- -# Validation -# ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, - internal_consistency=True, - check_units_consistency=False, - check_modeling_practice=False): - """Validate SBML model and returns the model along with a list of errors. - - Parameters - ---------- - filename : str - The filename (or SBML string) of the SBML model to be validated. - use_libsbml : boolean {True, False} - Perform SBML validation via libsbml. This can take some time. - internal_consistency: boolean {True, False} - Check internal consistency. - check_units_consistency: boolean {True, False} - Check consistency of units. - check_modeling_practice: boolean {True, False} - Check modeling practise. - check_model: boolean {True, False} - Whether to also check some basic model properties such as reaction - boundaries and compartment formulas. - - Returns - ------- - model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None - otherwise. - errors : dict - Warnings and errors grouped by their respective types. - - Raises - ------ - CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. - """ - # store errors - errors = {key: [] for key in ("validator", "warnings", "other", - "SBML errors")} - if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", - "SBML_WARNING"]: - errors[key] = [] - - def err(err_msg, group="validator"): - errors[group].append(err_msg) - - # make sure there is exactly one model - doc = _get_doc_from_filename(filename) - model = doc.getModel() # type: libsbml.Model - if model is None: - raise CobraSBMLError("No SBML model detected in file.") - - if use_libsbml: - # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, - check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, - check_modeling_practice) - - # validate the document - if internal_consistency: - doc.checkInternalConsistency() - doc.checkConsistency() - - for k in range(doc.getNumErrors()): - e = doc.getError(k) - sev = e.getSeverity() - if sev == libsbml.LIBSBML_SEV_FATAL: - err(_error_string(e), "SBML_FATAL") - elif sev == libsbml.LIBSBML_SEV_ERROR: - err(_error_string(e), "SBML_ERROR") - elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(_error_string(e), "SBML_SCHEMA_ERROR") - elif sev == libsbml.LIBSBML_SEV_WARNING: - err(_error_string(e), "SBML_WARNING") - - # ensure can be made into model - # all warnings generated while loading will be logged as errors - with catch_warnings(record=True) as warning_list: - simplefilter("always") - try: - model = _sbml_to_model(doc) - except CobraSBMLError as e: - err(str(e), "SBML errors") - return None, errors - except Exception as e: - err(str(e), "other") - return None, errors - errors["warnings"].extend(str(i.message) for i in warning_list) - - if check_model: - errors["validator"].extend(check_metabolite_compartment_formula(model)) - - return model, errors - - -def _error_string(error, k=None): - """String representation of SBMLError. - - Parameters - ---------- - error : libsbml.SBMLError - k : index of error - - Returns - ------- - string representation of error - """ - package = error.getPackage() - if package == '': - package = 'core' - - error_str = 'E{}: {} ({}, L{}, {}) \n' \ - '{}\n' \ - '[{}] {}\n' \ - '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) - return error_str diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index fabf1fd7e..8da2054c6 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -1,67 +1,173 @@ # -*- coding: utf-8 -*- - -"""Test functionalities provided by sbml.py""" +""" +Testing SBML functionality based on libsbml. +""" from __future__ import absolute_import -from io import BytesIO -from os.path import getsize, join -import pytest +from os import unlink +from os.path import join, split +from pickle import load +from tempfile import gettempdir +from collections import namedtuple +from functools import partial +from warnings import warn +from six import iteritems -from cobra import io -from cobra.test.test_io.conftest import compare_models +import pytest +from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model try: import libsbml except ImportError: libsbml = None - -@pytest.fixture(scope="function") -def mini_fbc1_model(data_directory): - return io.read_legacy_sbml(join(data_directory, "mini_fbc1.xml")) - - -@pytest.fixture(scope="function") -def mini_cobra_model(data_directory): - return io.read_legacy_sbml(join(data_directory, "mini_cobra.xml")) - - -# TODO: parametrize the arguments after pytest.fixture_request() -# is approved -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_read_sbml_model(data_directory, mini_fbc1_model, mini_cobra_model): - """Test the reading of a model from SBML v2.""" - mini_fbc1 = io.read_legacy_sbml(join(data_directory, "mini_fbc1.xml")) - mini_cobra = io.read_legacy_sbml(join(data_directory, "mini_cobra.xml")) - assert compare_models(mini_fbc1_model, mini_fbc1) is None - assert compare_models(mini_cobra_model, mini_cobra) is None - - -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_read_file_handle(data_directory, mini_model): - """Test the reading of a model passed as a file handle.""" - with open(join(data_directory, "mini_cobra.xml"), "rb") as file_: - model_stream = BytesIO(file_.read()) - read_model = io.read_sbml_model(model_stream) - assert compare_models(mini_model, read_model) is None - - -# TODO: parametrize the arguments after pytest.fixture_request() -# is approved -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_write_sbml_model(tmpdir, mini_fbc1_model, mini_cobra_model): - """Test the writing of a model to SBML v2.""" - mini_fbc1_output_file = tmpdir.join("mini_fbc1.xml") - mini_cobra_output_file = tmpdir.join("mini_cobra.xml") - - # convert to str object before passing the filename - io.write_legacy_sbml(mini_fbc1_model, str(mini_fbc1_output_file), - use_fbc_package=True) - io.write_legacy_sbml(mini_cobra_model, str(mini_cobra_output_file), - use_fbc_package=False) - - assert mini_fbc1_output_file.check() - assert mini_cobra_output_file.check() +try: + import jsonschema +except ImportError: + jsonschema = None + +# ---------------------------------- +# Definition of SBML files to test +# ---------------------------------- +IOTrial = namedtuple('IOTrial', + ['name', 'reference_file', 'test_file', 'read_function', + 'write_function', 'validation_function']) +trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', + read_sbml_model, write_sbml_model, + validate_sbml_model), + IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', + read_sbml_model, write_sbml_model, None), + IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', + read_sbml_model, write_sbml_model, None), + IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + read_sbml_model, write_sbml_model, None), + IOTrial('cobra', None, 'mini_cobra.xml', + read_sbml_model, write_sbml_model, None), + ] +trial_names = [node.name for node in trials] + + +@pytest.mark.parametrize("trial", trials) +def test_validate(trial, data_directory): + """ Test validation function. """ + if trial.validation_function is None: + pytest.skip('not implemented') + test_file = join(data_directory, trial.test_file) + trial.validation_function(test_file) + + +class TestCobraIO: + """ Tests the read and write functions. """ + + @classmethod + def compare_models(cls, name, model1, model2): + assert len(model1.reactions) == len(model2.reactions) + assert len(model1.metabolites) == len(model2.metabolites) + assert model1.objective.direction == model2.objective.direction + for attr in ("id", "name", "lower_bound", "upper_bound", + "objective_coefficient", "gene_reaction_rule"): + assert getattr(model1.reactions[0], attr) == getattr( + model2.reactions[0], attr) + assert getattr(model1.reactions[5], attr) == getattr( + model2.reactions[5], attr) + assert getattr(model1.reactions[-1], attr) == getattr( + model2.reactions[-1], attr) + for attr in ("id", "name", "compartment", "formula", "charge"): + assert getattr(model1.metabolites[0], attr) == getattr( + model2.metabolites[0], attr) + assert getattr(model1.metabolites[5], attr) == getattr( + model2.metabolites[5], attr) + assert getattr(model1.metabolites[-1], attr) == getattr( + model2.metabolites[-1], attr) + assert len(model1.reactions[0].metabolites) == len( + model2.reactions[0].metabolites) + assert len(model1.reactions[8].metabolites) == len( + model2.reactions[8].metabolites) + assert len(model1.reactions[-1].metabolites) == len( + model2.reactions[-1].metabolites) + assert len(model1.genes) == len(model2.genes) + + # ensure they have the same solution max + solution1 = model1.optimize() + solution2 = model2.optimize() + assert abs(solution1.objective_value - + solution2.objective_value) < 0.001 + # ensure the references are correct + assert model2.metabolites[0]._model is model2 + assert model2.reactions[0]._model is model2 + assert model2.genes[0]._model is model2 + + @classmethod + def extra_comparisons(cls, name, model1, model2): + assert model1.compartments == model2.compartments + + # FIXME: problems of duplicate annotations in test data + # ('cas': ['56-65-5', '56-65-5']) + # assert dict(model1.metabolites[4].annotation) == dict( + # model2.metabolites[4].annotation) + d1 = model1.reactions[4].annotation + d2 = model2.reactions[4].annotation + assert list(d1.keys()) == list(d2.keys()) + for k in d1: + assert set(d1[k]) == set(d2[k]) + assert dict(model1.reactions[4].annotation) == dict( + model2.reactions[4].annotation) + assert dict(model1.genes[5].annotation) == dict( + model2.genes[5].annotation) + + for attr in ("id", "name"): + assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], + attr) + assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], + attr) + assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], + attr) + + def test_read_1(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1']: + pytest.xfail('not supported') + if reference_model: + self.compare_models(name, reference_model, test_model) + + def test_read_2(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + if reference_model: + self.extra_comparisons(name, reference_model, test_model) + + def test_write_1(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'raven-mat']: + pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) + + def test_write_2(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, test_model, reread_model) + + +@pytest.fixture(scope="module", params=trials, ids=trial_names) +def io_trial(request, data_directory): + reference_model = None + if request.param.reference_file: + with open(join(data_directory, request.param.reference_file), + "rb") as infile: + reference_model = load(infile) + test_model = request.param.read_function(join(data_directory, + request.param.test_file)) + test_output_filename = join(gettempdir(), + split(request.param.test_file)[-1]) + # test writing the model within a context with a non-empty stack + with test_model: + test_model.objective = test_model.objective + request.param.write_function(test_model, test_output_filename) + reread_model = request.param.read_function(test_output_filename) + unlink(test_output_filename) + return request.param.name, reference_model, test_model, reread_model diff --git a/cobra/test/test_io/test_sbml3.py b/cobra/test/test_io/test_sbml3.py deleted file mode 100644 index fcf69d022..000000000 --- a/cobra/test/test_io/test_sbml3.py +++ /dev/null @@ -1,68 +0,0 @@ -# -*- coding: utf-8 -*- - -"""Test functionalities provided by sbml3.py""" - -from __future__ import absolute_import - -from os.path import join - -import pytest -from six import itervalues - -from cobra import io -from cobra.test.test_io.conftest import compare_models - - -@pytest.fixture(scope="function") -def mini_fbc2_model(data_directory): - """Return mini_fbc2 model.""" - return io.sbml3.read_sbml_model(join(data_directory, "mini_fbc2.xml")) - - -# Benchmarks -def test_benchmark_read(data_directory, benchmark): - """Benchmark SBML read.""" - benchmark(io.sbml3.read_sbml_model, join(data_directory, "mini_fbc2.xml")) - - -def test_benchmark_write(model, benchmark, tmpdir): - """Benchmark SBML write.""" - benchmark(io.sbml3.write_sbml_model, model, tmpdir.join("-bench")) - - -# Tests -def test_sbml3_error(data_directory): - """Test invalid SBML read.""" - filename = join(data_directory, "invalid0.xml") - with pytest.raises(io.sbml3.CobraSBMLError): - io.read_sbml_model(filename) - - -def test_validate_sbml_model(data_directory): - """Test validation of SBML.""" - # invalid SBML - for i in range(3): - filename = join(data_directory, "invalid{}.xml".format(i)) - _, errors = io.sbml3.validate_sbml_model(filename) - assert all(len(v) >= 1 for v in itervalues(errors)) is False - - # valid SBML - filename = join(data_directory, "mini_fbc2.xml") - _, errors = io.sbml3.validate_sbml_model(filename) - assert all(len(v) == 0 for v in itervalues(errors)) - - -@pytest.mark.parametrize("sbml_file", ["mini_fbc2.xml", "mini_fbc2.xml.gz", - "mini_fbc2.xml.bz2"]) -def test_read_sbml_model(data_directory, mini_model, sbml_file): - """Test the reading of a model from SBML3.""" - sbml3_model = io.read_sbml_model(join(data_directory, sbml_file)) - assert compare_models(mini_model, sbml3_model) is None - - -@pytest.mark.parametrize("ext", [".xml", ".xml.gz", ".xml.bz2"]) -def test_write_sbml_model(tmpdir, mini_fbc2_model, ext): - """Test the writing of model to SBML3.""" - output_file = tmpdir.join("mini_fbc2{}".format(ext)) - io.write_sbml_model(mini_fbc2_model, output_file) - assert output_file.check() diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py deleted file mode 100644 index 3fe91e560..000000000 --- a/cobra/test/test_io/test_sbmlnew.py +++ /dev/null @@ -1,173 +0,0 @@ -# -*- coding: utf-8 -*- -""" -Testing SBML functionality based on libsbml. -""" - -from __future__ import absolute_import - - -from os import unlink -from os.path import join, split -from pickle import load -from tempfile import gettempdir -from collections import namedtuple -from functools import partial -from warnings import warn -from six import iteritems - - -import pytest -from cobra.io import sbmlnew - -try: - import libsbml -except ImportError: - libsbml = None - -try: - import jsonschema -except ImportError: - jsonschema = None - -# ---------------------------------- -# Definition of SBML files to test -# ---------------------------------- -IOTrial = namedtuple('IOTrial', - ['name', 'reference_file', 'test_file', 'read_function', - 'write_function', 'validation_function']) -trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, - sbmlnew.validate_sbml_model), - IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('cobra', None, 'mini_cobra.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - ] -trial_names = [node.name for node in trials] - - -@pytest.mark.parametrize("trial", trials) -def test_validate(trial, data_directory): - """ Test validation function. """ - if trial.validation_function is None: - pytest.skip('not implemented') - test_file = join(data_directory, trial.test_file) - trial.validation_function(test_file) - - -class TestCobraIO: - """ Tests the read and write functions. """ - - @classmethod - def compare_models(cls, name, model1, model2): - assert len(model1.reactions) == len(model2.reactions) - assert len(model1.metabolites) == len(model2.metabolites) - assert model1.objective.direction == model2.objective.direction - for attr in ("id", "name", "lower_bound", "upper_bound", - "objective_coefficient", "gene_reaction_rule"): - assert getattr(model1.reactions[0], attr) == getattr( - model2.reactions[0], attr) - assert getattr(model1.reactions[5], attr) == getattr( - model2.reactions[5], attr) - assert getattr(model1.reactions[-1], attr) == getattr( - model2.reactions[-1], attr) - for attr in ("id", "name", "compartment", "formula", "charge"): - assert getattr(model1.metabolites[0], attr) == getattr( - model2.metabolites[0], attr) - assert getattr(model1.metabolites[5], attr) == getattr( - model2.metabolites[5], attr) - assert getattr(model1.metabolites[-1], attr) == getattr( - model2.metabolites[-1], attr) - assert len(model1.reactions[0].metabolites) == len( - model2.reactions[0].metabolites) - assert len(model1.reactions[8].metabolites) == len( - model2.reactions[8].metabolites) - assert len(model1.reactions[-1].metabolites) == len( - model2.reactions[-1].metabolites) - assert len(model1.genes) == len(model2.genes) - - # ensure they have the same solution max - solution1 = model1.optimize() - solution2 = model2.optimize() - assert abs(solution1.objective_value - - solution2.objective_value) < 0.001 - # ensure the references are correct - assert model2.metabolites[0]._model is model2 - assert model2.reactions[0]._model is model2 - assert model2.genes[0]._model is model2 - - @classmethod - def extra_comparisons(cls, name, model1, model2): - assert model1.compartments == model2.compartments - - # FIXME: problems of duplicate annotations in test data - # ('cas': ['56-65-5', '56-65-5']) - # assert dict(model1.metabolites[4].annotation) == dict( - # model2.metabolites[4].annotation) - d1 = model1.reactions[4].annotation - d2 = model2.reactions[4].annotation - assert list(d1.keys()) == list(d2.keys()) - for k in d1: - assert set(d1[k]) == set(d2[k]) - assert dict(model1.reactions[4].annotation) == dict( - model2.reactions[4].annotation) - assert dict(model1.genes[5].annotation) == dict( - model2.genes[5].annotation) - - for attr in ("id", "name"): - assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], - attr) - assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], - attr) - assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], - attr) - - def test_read_1(self, io_trial): - name, reference_model, test_model, _ = io_trial - if name in ['fbc1']: - pytest.xfail('not supported') - if reference_model: - self.compare_models(name, reference_model, test_model) - - def test_read_2(self, io_trial): - name, reference_model, test_model, _ = io_trial - if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: - pytest.xfail('not supported') - if reference_model: - self.extra_comparisons(name, reference_model, test_model) - - def test_write_1(self, io_trial): - name, _, test_model, reread_model = io_trial - if name in ['fbc1', 'raven-mat']: - pytest.xfail('not supported') - self.compare_models(name, test_model, reread_model) - - def test_write_2(self, io_trial): - name, _, test_model, reread_model = io_trial - if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: - pytest.xfail('not supported') - self.extra_comparisons(name, test_model, reread_model) - - -@pytest.fixture(scope="module", params=trials, ids=trial_names) -def io_trial(request, data_directory): - reference_model = None - if request.param.reference_file: - with open(join(data_directory, request.param.reference_file), - "rb") as infile: - reference_model = load(infile) - test_model = request.param.read_function(join(data_directory, - request.param.test_file)) - test_output_filename = join(gettempdir(), - split(request.param.test_file)[-1]) - # test writing the model within a context with a non-empty stack - with test_model: - test_model.objective = test_model.objective - request.param.write_function(test_model, test_output_filename) - reread_model = request.param.read_function(test_output_filename) - unlink(test_output_filename) - return request.param.name, reference_model, test_model, reread_model From f9dc1c3049867e9c1f96130b1efb18f11d86d3e3 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 12:13:04 +0100 Subject: [PATCH 048/166] working on annotation fixes --- cobra/io/sbml.py | 37 ++++++++++++++++++++++++++++++++++--- 1 file changed, 34 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6866e77e2..9ee709f83 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -923,6 +923,32 @@ def _check_required(sbase, value, attribute): return value +def _check(value, message): + """ + Checks the libsbml return value and prints message if something happened. + + If 'value' is None, prints an error message constructed using + 'message' and then exits with status code 1. If 'value' is an integer, + it assumes it is a libSBML return status code. If the code value is + LIBSBML_OPERATION_SUCCESS, returns without further action; if it is not, + prints an error message constructed using 'message' along with text from + libSBML explaining the meaning of the code, and exits with status code 1. + + """ + if value is None: + LOGGER.error('Error: LibSBML returned a null value trying ' + 'to <' + message + '>.') + elif type(value) is int: + if value == libsbml.LIBSBML_OPERATION_SUCCESS: + return + else: + LOGGER.error('Error encountered trying to <' + message + '>.') + LOGGER.error('LibSBML returned error code {}: {}'.format(str(value), + libsbml.OperationReturnValue_toString(value).strip())) + else: + return + + # ---------------------- # Notes # ---------------------- @@ -965,7 +991,10 @@ def _sbase_notes_dict(sbase, notes): tokens = [''] + \ ["

{}: {}

".format(k, v) for (k, v) in notes.items()] + \ [""] - sbase.setNotes("\n".join(tokens)) + _check( + sbase.setNotes("\n".join(tokens)), + "Setting notes on sbase: {}".format(sbase) + ) # ---------------------- @@ -1093,7 +1122,8 @@ def _sbase_annotations(sbase, annotation): if provider == "SBO": logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") - sbase.setSBOTerm(identifiers) + _check(sbase.setSBOTerm(identifiers), + "Setting SBOTerm: {}".format(identifiers)) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) @@ -1111,7 +1141,8 @@ def _sbase_annotations(sbase, annotation): cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) # FIXME: add a check that this worked - sbase.addCVTerm(cv) + _check(sbase.addCVTerm(cv), + "Setting cvterm: {}".format(cv)) # ----------------------------------- From c254c7172e987a3abfb0a0bdb8ddd31d2bd8d11e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 12:20:49 +0100 Subject: [PATCH 049/166] fixed pep8 issues --- cobra/io/sbml.py | 56 ++++++++++++++++++++++-------------------------- 1 file changed, 26 insertions(+), 30 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9ee709f83..4c67a065c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,16 +9,14 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -TODO: fix incorrect boundary conditions +TODO: write groups information +TODO: read groups information +TODO: fix incorrect boundary conditions TODO: handle notes and notes dictionary - TODO: support compression on file handles TODO: support writing to file handles - TODO: update annotation format (and support qualifiers) -TODO: write groups information -TODO: read groups information TODO: write compartment annotations and notes TODO: better validation """ @@ -1002,36 +1000,33 @@ def _sbase_notes_dict(sbase, notes): # ---------------------- """ cobra annotations will be dictionaries of the form: - object.annotation = { 'provider' : [(qualifier, entity), ...] } - - A concrete example for a metabolite would look like the following - +A concrete example for a metabolite would look like the following metabolite.annotation = { 'chebi': [(isVersionOf, "CHEBI:17234), (is, "CHEBI:4167),], 'kegg.compound': [(is, "C00031")] } - - The providers are hereby MIRIAM registry keys for collections - https://www.ebi.ac.uk/miriam/main/collections - The qualifiers are biomodel qualifiers - https://co.mbine.org/standards/qualifiers with allowed biological qualifiers: - 'is' - 'hasPart' - 'isPartOf', - 'isVersionOf' - 'hasVersion', - 'isHomologTo', - 'isDescribedBy', - 'isEncodedBy', - 'encodes', - 'occursIn', - 'hasProperty', - 'isPropertyOf', - 'hasTaxon', - 'unknown', +The providers are hereby MIRIAM registry keys for collections +https://www.ebi.ac.uk/miriam/main/collections +The qualifiers are biomodel qualifiers +https://co.mbine.org/standards/qualifiers +with allowed biological qualifiers: + 'is' + 'hasPart' + 'isPartOf', + 'isVersionOf' + 'hasVersion', + 'isHomologTo', + 'isDescribedBy', + 'isEncodedBy', + 'encodes', + 'occursIn', + 'hasProperty', + 'isPropertyOf', + 'hasTaxon', + 'unknown', """ # FIXME: currently only the terms, but not the qualifier are parsed @@ -1064,12 +1059,13 @@ def _parse_annotations(sbase): # SBO term if sbase.isSetSBOTerm(): + # FIXME: correct handling of annotations annotation["sbo"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() if cvterms is None: - return + return annotation for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): @@ -1123,7 +1119,7 @@ def _sbase_annotations(sbase, annotation): logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") _check(sbase.setSBOTerm(identifiers), - "Setting SBOTerm: {}".format(identifiers)) + "Setting SBOTerm: {}".format(identifiers)) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) From ed35ad5204d3b4346bc9b7d3282c2b474b18a367 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 14:30:58 +0100 Subject: [PATCH 050/166] reading of groups information, buxfixes and typos --- cobra/io/sbml.py | 75 ++++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 67 insertions(+), 8 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 4c67a065c..954290fcb 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -32,7 +32,7 @@ from collections import defaultdict, namedtuple import libsbml -from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.core import Gene, Metabolite, Model, Reaction, Group from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula @@ -334,8 +334,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s, use fbc:charge" + LOGGER.warning("Use of charge attribute is " + "discouraged '%s, use fbc:charge " "instead." % s) met.charge = s.getCharge() else: @@ -398,9 +398,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for gid in gids: if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) + + if gid not in cobra_model.genes: + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -606,12 +608,69 @@ def process_association(ass): LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % reaction) + "use fbc:fluxObjective instead." % reaction) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction - # TODO: parse groups + # parse groups + model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin + if model_groups: + for g in model_groups.getListOfGroups(): # type: libsbml.Group + group = Group(g.id) + group.name = g.name + if g.isSetKind(): + group.kind = g.getKindAsString() + group.annotation = _parse_annotations(g) + group.notes = _parse_notes_dict(g) + + members = [] + for m in g.getListOfMembers(): # type: libsbml.Member + if m.isSetIdRef(): + obj = doc.getElementBySId(m.getIdRef()) + elif m.isSetMetaIdRef(): + obj = doc.getElementByMetaId(m.getMetaIdRef()) + + typecode = obj.getTypeCode() + obj_id = obj.getId() + + member = None + if typecode == libsbml.SBML_SPECIES: + if f_replace and F_SPECIE in f_replace: + obj_id = f_replace[F_SPECIE](obj_id) + member = cobra_model.metabolites.get_by_id(obj_id) + elif typecode == libsbml.SBML_REACTION: + if f_replace and F_REACTION in f_replace: + obj_id = f_replace[F_REACTION](obj_id) + member = cobra_model.reactions.get_by_id(obj_id) + elif typecode == libsbml.SBML_FBC_GENEPRODUCT: + if f_replace and F_GENE in f_replace: + obj_id = f_replace[F_GENE](obj_id) + member = cobra_model.genes.get_by_id(obj_id) + else: + LOGGER.warning("Member {} could not be added to group {}." + "unsupported type code: {}" + "".format(m, g, typecode)) + + if member: + members.append(member) + + group.add_members(members) + else: + # parse deprecated subsystems on reactions + groups_dict = {} + for reaction in cobra_model.reactions: + if "SUBSYSTEM" in reaction.notes: + g_name = reaction.notes["SUBSYSTEM"] + if g_name in groups_dict: + groups_dict[g_name].append(reaction) + else: + groups_dict[g_name] = [reaction] + for gid, members in groups_dict.items(): + group = Group(gid, name=gid, kind="collection") + group.add_members(members) + # print("group:", group, ";members:", members) + return cobra_model From e4413c5b64ce807f3d244859c3ed63a6547e68a6 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 14:44:10 +0100 Subject: [PATCH 051/166] groups added to model --- cobra/io/sbml.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 954290fcb..0c4388f9b 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -615,6 +615,7 @@ def process_association(ass): # parse groups model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin + groups = [] if model_groups: for g in model_groups.getListOfGroups(): # type: libsbml.Group group = Group(g.id) @@ -656,6 +657,7 @@ def process_association(ass): members.append(member) group.add_members(members) + groups.append(group) else: # parse deprecated subsystems on reactions groups_dict = {} @@ -666,11 +668,13 @@ def process_association(ass): groups_dict[g_name].append(reaction) else: groups_dict[g_name] = [reaction] + for gid, members in groups_dict.items(): group = Group(gid, name=gid, kind="collection") group.add_members(members) - # print("group:", group, ";members:", members) + groups.append(group) + cobra_model.add_groups(groups) return cobra_model From 5d45093093e3f0785e3f1ae048e396571b6a3c60 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:04:46 +0100 Subject: [PATCH 052/166] writing groups to SBML --- cobra/io/sbml.py | 57 +++++++++++++++++++++++++++++++++++++----------- 1 file changed, 44 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 0c4388f9b..c1f72d245 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,13 +9,10 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -TODO: write groups information -TODO: read groups information - +FIXME: support writing to file handles +FIXME: support compression on file handles TODO: fix incorrect boundary conditions TODO: handle notes and notes dictionary -TODO: support compression on file handles -TODO: support writing to file handles TODO: update annotation format (and support qualifiers) TODO: write compartment annotations and notes TODO: better validation @@ -651,7 +648,7 @@ def process_association(ass): else: LOGGER.warning("Member {} could not be added to group {}." "unsupported type code: {}" - "".format(m, g, typecode)) + "".format(m, g, typecode, None)) if member: members.append(member) @@ -734,8 +731,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace is None: f_replace = {} - sbmlns = libsbml.SBMLNamespaces(3, 1) - sbmlns.addPackageNamespace("fbc", 2) + sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 + sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) @@ -915,19 +912,19 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): _sbase_notes_dict(r, reaction.notes) # stoichiometry - for metabolite, stoichiomety in iteritems(reaction._metabolites): + for metabolite, stoichiometry in iteritems(reaction._metabolites): sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) - if stoichiomety < 0: + if stoichiometry < 0: sref = r.createReactant() # type: libsbml.SpeciesReference sref.setSpecies(sid) - sref.setStoichiometry(-stoichiomety) + sref.setStoichiometry(-stoichiometry) sref.setConstant(True) else: sref = r.createProduct() # type: libsbml.SpeciesReference sref.setSpecies(sid) - sref.setStoichiometry(stoichiomety) + sref.setStoichiometry(stoichiometry) sref.setConstant(True) # bounds @@ -955,7 +952,41 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) - # TODO: write groups (with groups extension) + # write groups + if len(cobra_model.groups) > 0: + doc.enablePackage( + "http://www.sbml.org/sbml/level3/version1/groups/version1", + "groups", True) + doc.setPackageRequired("groups", False) + model_group = model.getPlugin("groups") # noqa: E501 type: libsbml.GroupsModelPlugin + for group in cobra_model.groups: + g = model_group.createGroup() # type: libsbml.Group + g.setId(group.id) + g.setName(group.name) + g.setKind(group.kind) + + _sbase_notes_dict(g, group.notes) + _sbase_annotations(g, group.annotation) + + for member in group.members: + m = g.createMember() # type: libsbml.Member + mid = member.id + m_type = str(type(member)) + + # id replacements + if "Reaction" in m_type: + if f_replace and F_REACTION_REV in f_replace: + mid = f_replace[F_REACTION_REV](mid) + if "Metabolite" in m_type: + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + if "Gene" in m_type: + if f_replace and F_GENE_REV in f_replace: + mid = f_replace[F_GENE_REV](mid) + + m.setIdRef(mid) + if member.name and len(member.name) > 0: + m.setName(member.name) return doc From 3ce011d284bd0266c57baeb2b7a6c75e2ff9e5b0 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:07:02 +0100 Subject: [PATCH 053/166] https bugfix for identifiers.org --- cobra/io/sbml.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index c1f72d245..3f7032fec 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1125,7 +1125,7 @@ def _sbase_notes_dict(sbase, notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" -URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", From c8132c46d0d5ab42af7e3c8f90331079e751a156 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:58:22 +0100 Subject: [PATCH 054/166] proper handling of qualifiers on sbml export --- cobra/io/sbml.py | 120 ++++++++++++++++++++++++++++------------------- 1 file changed, 72 insertions(+), 48 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 3f7032fec..8cccf23aa 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -16,6 +16,7 @@ TODO: update annotation format (and support qualifiers) TODO: write compartment annotations and notes TODO: better validation + """ from __future__ import absolute_import @@ -27,6 +28,7 @@ from warnings import catch_warnings, simplefilter from six import string_types, iteritems from collections import defaultdict, namedtuple +from copy import deepcopy import libsbml from cobra.core import Gene, Metabolite, Model, Reaction, Group @@ -1106,33 +1108,32 @@ def _sbase_notes_dict(sbase, notes): https://www.ebi.ac.uk/miriam/main/collections The qualifiers are biomodel qualifiers https://co.mbine.org/standards/qualifiers -with allowed biological qualifiers: - 'is' - 'hasPart' - 'isPartOf', - 'isVersionOf' - 'hasVersion', - 'isHomologTo', - 'isDescribedBy', - 'isEncodedBy', - 'encodes', - 'occursIn', - 'hasProperty', - 'isPropertyOf', - 'hasTaxon', - 'unknown', """ -# FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) +QUALIFIER_TYPES = { + "is": libsbml.BQB_IS, + "hasPart": libsbml.BQB_HAS_PART, + "isPartOf": libsbml.BQB_IS_PART_OF, + "isVersionOf": libsbml.BQB_IS_VERSION_OF, + "hasVersion": libsbml.BQB_HAS_VERSION, + "isHomologTo": libsbml.BQB_IS_HOMOLOG_TO, + "isDescribedBy": libsbml.BQB_IS_DESCRIBED_BY, + "isEncodedBy": libsbml.BQB_IS_ENCODED_BY, + "encodes": libsbml.BQB_ENCODES, + "occursIn": libsbml.BQB_OCCURS_IN, + "hasProperty": libsbml.BQB_HAS_PROPERTY, + "isPropertyOf": libsbml.BQB_IS_PROPERTY_OF, + "hasTaxon": libsbml.BQB_HAS_TAXON, + "unknown": libsbml.BQB_UNKNOWN, + "bqm_is": libsbml.BQM_IS, + "bqm_isDescribedBy": libsbml.BQM_IS_DESCRIBED_BY, + "bqm_isDerivedFrom": libsbml.BQM_IS_DERIVED_FROM, + "bqm_isInstanceOf": libsbml.BQM_IS_INSTANCE_OF, + "bqm_hasInstance": libsbml.BQM_HAS_INSTANCE, + "bqm_unknown": libsbml.BQM_UNKNOWN, +} def _parse_annotations(sbase): @@ -1199,40 +1200,63 @@ def _sbase_annotations(sbase, annotation): if not annotation or len(annotation) == 0: return - # FIXME: currently no support for qualifiers - qualifier_type = libsbml.BIOLOGICAL_QUALIFIER - qualifier = libsbml.BQB_IS + # standardize annotations + # FIXME: only here to make the current tests run (while there is still + # old annotation format in tests) + annotation_data = deepcopy(annotation) + for key, v in annotation_data.items(): + if isinstance(v, string_types): + annotation_data[key] = [("is", v)] + for key, v in annotation_data.items(): + for idx, item in enumerate(v): + if isinstance(item, string_types): + v[idx] = ("is", item) + + # set metaId meta_id = "meta_{}".format(sbase.id) sbase.setMetaId(meta_id) # rdf_items = [] - for provider, identifiers in iteritems(annotation): + for provider, data in iteritems(annotation_data): + + # set SBOTerm if provider in ["SBO", "sbo"]: if provider == "SBO": logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") - _check(sbase.setSBOTerm(identifiers), - "Setting SBOTerm: {}".format(identifiers)) - else: - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - - for identifier in identifiers: - cv = libsbml.CVTerm() # type: libsbml.CVTerm - cv.setQualifierType(qualifier_type) - if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: - cv.setBiologicalQualifierType(qualifier) - elif qualifier_type == libsbml.MODEL_QUALIFIER: - cv.setModelQualifierType(qualifier) - else: - raise CobraSBMLError('Unsupported qualifier: ' - '%s' % qualifier) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, - identifier)) - # FIXME: add a check that this worked - _check(sbase.addCVTerm(cv), - "Setting cvterm: {}".format(cv)) + sbo_term = data[0][1] + _check(sbase.setSBOTerm(sbo_term), + "Setting SBOTerm: {}".format(sbo_term)) + + # FIXME: sbo should also be written as CVTerm + continue + + for item in data: + qualifier_str, entity = item[0], item[1] + qualifier = QUALIFIER_TYPES.get(qualifier_str, None) + if qualifier is None: + qualifier = libsbml.BQB_IS + LOGGER.warning("Qualifier type is not supported on " + "annotation: '{}'".format(qualifier_str)) + + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + if qualifier_str.startswith("bqm_"): + qualifier_type = libsbml.MODEL_QUALIFIER + + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + resource = "%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, entity) + cv.addResource(resource) + _check(sbase.addCVTerm(cv), + "Setting cvterm: {}, resource: {}".format(cv, resource)) # ----------------------------------- From 24416dab8b2feb00c4e604cef63bf5308db2a472 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 17:03:13 +0100 Subject: [PATCH 055/166] typo fix --- cobra/io/sbml.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 8cccf23aa..9d6e40b78 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -180,7 +180,7 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): print(traceback.print_exc()) raise CobraSBMLError( "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "detailed report using the `cobra.io.sbml.validate_sbml_model` " "function or using the online validator at " "http://sbml.org/validator") From 38e29ac06ea8ad12212f6707965f75c6c0afa5df Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 19:49:38 +0100 Subject: [PATCH 056/166] fixing attribute access for Windows --- cobra/io/sbml.py | 79 ++++++++++++++++++++++++------------------------ 1 file changed, 40 insertions(+), 39 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9d6e40b78..6a26fb447 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -204,10 +204,10 @@ def _get_doc_from_filename(filename): filename) # type: libsbml.SBMLDocument else: # SBML as string representation - doc = libsbml.readSBMLFromString(filename) + doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument elif hasattr(filename, "read"): # File handle - doc = libsbml.readSBMLFromString(filename.read()) + doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: raise CobraSBMLError("Input format for 'filename' is not supported.") @@ -258,8 +258,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model - cobra_model = Model(model.id) - cobra_model.name = model.name + cobra_model = Model(model.getId()) + cobra_model.name = model.getName() # meta information meta = { @@ -317,15 +317,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): boundary_ids = set() metabolites = [] for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.id, "id") + sid = _check_required(s, s.getId(), "id") if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) met = Metabolite(sid) - met.name = s.name + met.name = s.getName() met.notes = _parse_notes_dict(s) met.annotation = _parse_annotations(s) - met.compartment = s.compartment + met.compartment = s.getCompartment() s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin if s_fbc: @@ -354,8 +354,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model + # FIXME: THIS IS INCORRECT BEHAVIOR if s.getBoundaryCondition() is True: - boundary_ids.add(s.id) + boundary_ids.add(s.getId()) metabolites.append(met) @@ -364,13 +365,13 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct - gid = gp.id + gid = gp.getId() if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) gene = Gene(gid) - gene.name = gp.name + gene.name = gp.getName() if gene.name is None: - gene.name = gp.getId() + gene.name = gid gene.annotation = _parse_annotations(gp) gene.notes = _parse_notes_dict(gp) @@ -425,11 +426,11 @@ def process_association(ass): # Reactions reactions = [] for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") + rid = _check_required(r, r.getId(), "id") if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) - reaction.name = r.name + reaction.name = r.getName() reaction.annotation = _parse_annotations(r) reaction.notes = _parse_notes_dict(r) @@ -441,17 +442,17 @@ def process_association(ass): "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") - p_lb = model.getParameter(lb_id) - p_ub = model.getParameter(ub_id) + p_lb = model.getParameter(lb_id) # type: libsbml.Parameter + p_ub = model.getParameter(ub_id) # type: libsbml.Parameter - if p_lb.constant and (p_lb.value is not None): - reaction.lower_bound = p_lb.value + if p_lb.getConstant() and (p_lb.getValue() is not None): + reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("No constant bound '%s' for " "reaction '%s" % (p_lb, r)) - if p_ub.constant and (p_ub.value is not None): - reaction.upper_bound = p_ub.value + if p_ub.getConstant() and (p_ub.getValue() is not None): + reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("No constant bound '%s' for " "reaction '%s" % (p_ub, r)) @@ -459,14 +460,14 @@ def process_association(ass): elif r.isSetKineticLaw(): # some legacy models encode bounds in kinetic laws klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_lb = klaw.getParameter("LOWER_BOUND") + p_lb = klaw.getParameter("LOWER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_lb: - reaction.lower_bound = p_lb.value + reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - p_ub = klaw.getParameter("UPPER_BOUND") + p_ub = klaw.getParameter("UPPER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_ub: - reaction.upper_bound = p_ub.value + reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) @@ -485,9 +486,9 @@ def process_association(ass): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) + stoichiometry[sid] -= number( + _check_required(sref, sref.getStoichiometry(), + "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -506,13 +507,13 @@ def process_association(ass): # reactions must be added to the model if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.id)) + "reaction '%s'" % (met_id, reaction.getId())) continue try: metabolite = cobra_model.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.id)) + "reaction %s" % (met_id, reaction.getId())) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -522,8 +523,7 @@ def process_association(ass): gpr = '' gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation if gpa is not None: - # type: libsbml.FbcAssociation - association = gpa.getAssociation() + association = gpa.getAssociation() # noqa: E501 type: libsbml.FbcAssociation gpr = process_association(association) else: # fallback to notes information @@ -591,7 +591,7 @@ def process_association(ass): p_oc = klaw.getParameter( "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter if p_oc: - rid = reaction.id + rid = reaction.getId() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: @@ -601,7 +601,8 @@ def process_association(ass): raise CobraSBMLError("Objective reaction '%s' " "not found" % rid) try: - coefficients[objective_reaction] = number(p_oc.value) + coefficients[objective_reaction] = number( + p_oc.getValue()) except ValueError as e: LOGGER.warning(str(e)) @@ -617,8 +618,8 @@ def process_association(ass): groups = [] if model_groups: for g in model_groups.getListOfGroups(): # type: libsbml.Group - group = Group(g.id) - group.name = g.name + group = Group(g.getId()) + group.name = g.getName() if g.isSetKind(): group.kind = g.getKindAsString() group.annotation = _parse_annotations(g) @@ -1009,10 +1010,10 @@ def _check_required(sbase, value, attribute): if value is None: msg = "required attribute '%s' not found in '%s'" % \ (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % sbase.get("name") + if sbase.getId() is not None: + msg += " with id '%s'" % sbase.getId() + elif sbase.getName() is not None: + msg += " with name '%s'" % sbase.getName() raise CobraSBMLError(msg) return value @@ -1214,7 +1215,7 @@ def _sbase_annotations(sbase, annotation): v[idx] = ("is", item) # set metaId - meta_id = "meta_{}".format(sbase.id) + meta_id = "meta_{}".format(sbase.getId()) sbase.setMetaId(meta_id) # rdf_items = [] From 4f0872858db10b31deeaec8f555cd86cf868d4ba Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 20:37:24 +0100 Subject: [PATCH 057/166] additional fix for windows attribute access --- cobra/io/sbml.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6a26fb447..baf340fe6 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -311,7 +311,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra_model.annotation = _parse_annotations(model) # Compartments - cobra_model.compartments = {c.id: c.name for c in model.compartments} + cobra_model.compartments = {c.getId(): c.getName() + for c in model.getListOfCompartments()} # Species boundary_ids = set() From 6cd5830e67764093496e26e52847336350018cb9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 20:39:27 +0100 Subject: [PATCH 058/166] changing matrix for faster test failure --- appveyor.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 4e93598fc..1a1392581 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -11,6 +11,9 @@ environment: PIP_DISABLE_PIP_VERSION_CHECK: "yes" matrix: + - PYTHON: "C:\\Python36-x64" + TOXENV: py36 + - PYTHON: "C:\\Miniconda-x64" CONDA: true @@ -20,9 +23,6 @@ environment: - PYTHON: "C:\\Python27-x64" TOXENV: py27 - - PYTHON: "C:\\Python36-x64" - TOXENV: py36 - matrix: fast_finish: true From 20a22141d053d43efdb23741995ce857454d00ef Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 21:07:09 +0100 Subject: [PATCH 059/166] more windows attribute fixes --- cobra/io/sbml.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index baf340fe6..c7d5bdcb3 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -495,9 +495,9 @@ def process_association(ass): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) + stoichiometry[sid] += number( + _check_required(sref, sref.getStoichiometry(), + "stoichiometry")) # needs to have keys of metabolite objects, not ids object_stoichiometry = {} From ed9768506ad191908f08818a9195262eae098717 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 21:24:48 +0100 Subject: [PATCH 060/166] reverting appveyor order --- appveyor.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 1a1392581..4e93598fc 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -11,9 +11,6 @@ environment: PIP_DISABLE_PIP_VERSION_CHECK: "yes" matrix: - - PYTHON: "C:\\Python36-x64" - TOXENV: py36 - - PYTHON: "C:\\Miniconda-x64" CONDA: true @@ -23,6 +20,9 @@ environment: - PYTHON: "C:\\Python27-x64" TOXENV: py27 + - PYTHON: "C:\\Python36-x64" + TOXENV: py36 + matrix: fast_finish: true From 4b07922c1db7572ff2c5cba7d84fa88d2b037233 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 09:23:39 +0100 Subject: [PATCH 061/166] gitignore in local exclude --- .gitignore | 3 --- 1 file changed, 3 deletions(-) diff --git a/.gitignore b/.gitignore index 7325dfc53..e5127bc12 100644 --- a/.gitignore +++ b/.gitignore @@ -96,6 +96,3 @@ venv/ .benchmarks/ glpk-4.* /.testmondata - -# oven -cobra/oven/ \ No newline at end of file From 6c088bd12d116d449878632b3f70c5335d350634 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:26:38 +0100 Subject: [PATCH 062/166] writing to file handles, referencing issues --- cobra/io/sbml.py | 36 +++++++++++++++++++++++++++--------- 1 file changed, 27 insertions(+), 9 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index c7d5bdcb3..f6f5ebf7c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,14 +9,24 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -FIXME: support writing to file handles -FIXME: support compression on file handles -TODO: fix incorrect boundary conditions -TODO: handle notes and notes dictionary -TODO: update annotation format (and support qualifiers) -TODO: write compartment annotations and notes -TODO: better validation - +Notes are only supported in a minimal way relevant for constraint-based +models. I.e., structured information from notes in the form +

key: value

+is read into the Object.notes dictionary when reading SBML files. +On writing the Object.notes dictionary is serialized to the SBML +notes information. + +Annotations are read in the Object.annotation fields. + +Some open SBML issues depend on other cobrapy issues: +FIXME: fix incorrect boundary conditions (depends on decision on how to handle + boundary conditions; https://github.com/opencobra/cobrapy/issues/811) +FIXME: update annotation format and support qualifiers (depends on decision + for new annotation format; https://github.com/opencobra/cobrapy/issues/684) +FIXME: write compartment annotations and notes (depends on updated first-class + compartments; see https://github.com/opencobra/cobrapy/issues/760) +FIXME: support compression on file handles (depends on solution for + https://github.com/opencobra/cobrapy/issues/812) """ from __future__ import absolute_import @@ -713,7 +723,15 @@ def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): f_replace: dict of replacement functions for id replacement """ doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) + + if isinstance(filename, string_types): + # write to path + libsbml.writeSBMLToFile(doc, filename) + + elif hasattr(filename, "write"): + # write to file handle + sbml_str = libsbml.writeSBMLToString(doc) + filename.write(sbml_str) def _model_to_sbml(cobra_model, f_replace=None, units=True): From 05a6c5340c23e38e371fa1cd233ff5698c652c27 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:40:23 +0100 Subject: [PATCH 063/166] updated fixmes and referencing of underlying issues --- cobra/io/sbml.py | 37 ++++++++++++++++++++++--------------- 1 file changed, 22 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f6f5ebf7c..44fcea990 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -18,14 +18,14 @@ Annotations are read in the Object.annotation fields. -Some open SBML issues depend on other cobrapy issues: -FIXME: fix incorrect boundary conditions (depends on decision on how to handle +Some SBML related issues are still open, please refer to the respective issue: +- fix incorrect boundary conditions (depends on decision on how to handle boundary conditions; https://github.com/opencobra/cobrapy/issues/811) -FIXME: update annotation format and support qualifiers (depends on decision +- update annotation format and support qualifiers (depends on decision for new annotation format; https://github.com/opencobra/cobrapy/issues/684) -FIXME: write compartment annotations and notes (depends on updated first-class +- write compartment annotations and notes (depends on updated first-class compartments; see https://github.com/opencobra/cobrapy/issues/760) -FIXME: support compression on file handles (depends on solution for +- support compression on file handles (depends on solution for https://github.com/opencobra/cobrapy/issues/812) """ @@ -321,6 +321,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra_model.annotation = _parse_annotations(model) # Compartments + # FIXME: update with new compartments + # ( cobra_model.compartments = {c.getId(): c.getName() for c in model.getListOfCompartments()} @@ -365,7 +367,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model - # FIXME: THIS IS INCORRECT BEHAVIOR + # FIXME: This is incorrect behavior + # (https://github.com/opencobra/cobrapy/issues/811) if s.getBoundaryCondition() is True: boundary_ids.add(s.getId()) @@ -513,9 +516,9 @@ def process_association(ass): object_stoichiometry = {} for met_id in stoichiometry: - # FIXME: THIS IS INCORRECT BEHAVIOUR - # boundary species must be created but additional exchange - # reactions must be added to the model + # FIXME: This is incorrect behavior, boundary species must be + # created and additional exchange reaction must be added. + # (https://github.com/opencobra/cobrapy/issues/811) if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " "reaction '%s'" % (met_id, reaction.getId())) @@ -865,14 +868,15 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments - # FIXME: use first class compartment model + # FIXME: use first class compartment model (and write notes and annotations) + # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment c.setId(cid) c.setName(name) c.setConstant(True) - # FIXME: write annotations and notes (from first class model) + # FIXME: write annotations and notes # _sbase_notes(c, com.notes) # _sbase_annotations(c, com.annotation) @@ -1169,6 +1173,9 @@ def _parse_annotations(sbase): Returns ------- dict (annotation dictionary) + + FIXME: annotation format must be updated + (https://github.com/opencobra/cobrapy/issues/684) """ annotation = {} @@ -1187,7 +1194,6 @@ def _parse_annotations(sbase): uri = cvterm.getResourceURI(k) # FIXME: read and store the qualifier - tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to " @@ -1215,14 +1221,15 @@ def _sbase_annotations(sbase, annotation): SBML object to annotate annotation : cobra annotation structure cobra object with annotation information + + FIXME: annotation format must be updated + (https://github.com/opencobra/cobrapy/issues/684) """ if not annotation or len(annotation) == 0: return # standardize annotations - # FIXME: only here to make the current tests run (while there is still - # old annotation format in tests) annotation_data = deepcopy(annotation) for key, v in annotation_data.items(): if isinstance(v, string_types): @@ -1307,7 +1314,7 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Returns ------- model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None + The cobra model if the file could be read successfully or None otherwise. errors : dict Warnings and errors grouped by their respective types. From cbacd03c5fe5c5e6ce6a48252853190aaada15ee Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:44:24 +0100 Subject: [PATCH 064/166] updating bounds to config.Configuration bounds --- cobra/io/sbml.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 44fcea990..d619f4fa0 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -41,6 +41,7 @@ from copy import deepcopy import libsbml +import cobra from cobra.core import Gene, Metabolite, Model, Reaction, Group from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula @@ -58,8 +59,9 @@ class CobraSBMLError(Exception): # ---------------------------------------------------------- # Defaults for writing SBML # ---------------------------------------------------------- -LOWER_BOUND = -1000 -UPPER_BOUND = 1000 +config = cobra.Configuration() +LOWER_BOUND = config.lower_bound +UPPER_BOUND = config.upper_bound LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" From 7a32d56331dcaf34c25201b56d22deba8ccf0ee9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:55:06 +0100 Subject: [PATCH 065/166] replaced single letter variables, documentation --- cobra/io/sbml.py | 78 ++++++++++++++++++++++++++---------------------- 1 file changed, 42 insertions(+), 36 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index d619f4fa0..862b5d285 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -53,12 +53,10 @@ class CobraSBMLError(Exception): LOGGER = logging.getLogger(__name__) -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} -# ---------------------------------------------------------- -# Defaults for writing SBML -# ---------------------------------------------------------- +# ----------------------------------------------------------------------------- +# Defaults and constants for writing SBML +# ----------------------------------------------------------------------------- config = cobra.Configuration() LOWER_BOUND = config.lower_bound UPPER_BOUND = config.upper_bound @@ -70,6 +68,9 @@ class CobraSBMLError(Exception): SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" SBO_FLUX_BOUND = "SBO:0000625" +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", [ @@ -80,48 +81,55 @@ class CobraSBMLError(Exception): Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1) ]) -# ---------------------------------------------------------- -# Functions for id replacements (import/export) -# ---------------------------------------------------------- -F_GENE = "F_GENE" -F_GENE_REV = "F_GENE_REV" -F_SPECIE = "F_SPECIE" -F_SPECIE_REV = "F_SPECIE_REV" -F_REACTION = "F_REACTION" -F_REACTION_REV = "F_REACTION_REV" +# ----------------------------------------------------------------------------- +# Functions for id replacements (import/export) +# ----------------------------------------------------------------------------- SBML_DOT = "__SBML_DOT__" -def _clip(s, prefix): +def _clip(sid, prefix): """Clips a prefix from the beginning of a string if it exists.""" - return s[len(prefix):] if s.startswith(prefix) else s + return sid[len(prefix):] if sid.startswith(prefix) else sid + +def _f_gene(sid, prefix="G_"): + """Clips gene prefix from id.""" + sid = sid.replace(SBML_DOT, ".") + return _clip(sid, prefix) -def _f_gene(s, prefix="G_"): - s = s.replace(SBML_DOT, ".") - return _clip(s, prefix) +def _f_gene_rev(sid, prefix="G_"): + """Adds gene prefix to id.""" + return prefix + sid.replace(".", SBML_DOT) -def _f_gene_rev(s, prefix="G_"): - return prefix + s.replace(".", SBML_DOT) +def _f_specie(sid, prefix="M_"): + """Clips specie/metabolite prefix from id.""" + return _clip(sid, prefix) -def _f_specie(s, prefix="M_"): - return _clip(s, prefix) +def _f_specie_rev(sid, prefix="M_"): + """Adds specie/metabolite prefix to id.""" + return prefix + sid -def _f_specie_rev(s, prefix="M_"): - return prefix + s +def _f_reaction(sid, prefix="R_"): + """Clips reaction prefix from id.""" + return _clip(sid, prefix) -def _f_reaction(s, prefix="R_"): - return _clip(s, prefix) +def _f_reaction_rev(sid, prefix="R_"): + """Adds reaction prefix to id.""" + return prefix + sid -def _f_reaction_rev(s, prefix="R_"): - return prefix + s +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" F_REPLACE = { F_GENE: _f_gene, @@ -208,17 +216,16 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ - print(filename) if isinstance(filename, string_types): if os.path.exists(filename): - # SBML as file - doc = libsbml.readSBMLFromFile( - filename) # type: libsbml.SBMLDocument + # path + doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: - # SBML as string representation + # string representation doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument + elif hasattr(filename, "read"): - # File handle + # file handle doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: raise CobraSBMLError("Input format for 'filename' is not supported.") @@ -324,7 +331,6 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Compartments # FIXME: update with new compartments - # ( cobra_model.compartments = {c.getId(): c.getName() for c in model.getListOfCompartments()} From 77c95eaa7f88eda16b51d9b1fae7aa92aa2320c6 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 11:05:14 +0100 Subject: [PATCH 066/166] refactoring top level functions --- cobra/io/sbml.py | 106 ++++++++++++++++++++++++++--------------------- 1 file changed, 58 insertions(+), 48 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 862b5d285..0eb87becd 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -814,52 +814,6 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): unit.setScale(u.scale) unit.setMultiplier(u.multiplier) - # Flux bounds - def _create_bound(model, reaction, bound_type): - """Creates bound in model for given reaction. - - Adds the parameters for the bounds to the SBML model. - - Parameters - ---------- - model : libsbml.Model - SBML model instance - reaction : cobra.core.Reaction - Cobra reaction instance from which the bounds are read. - bound_type : {LOWER_BOUND, UPPER_BOUND} - Type of bound - - Returns - ------- - Id of bound parameter. - """ - value = getattr(reaction, bound_type) - if value == LOWER_BOUND: - return LOWER_BOUND_ID - elif value == 0: - return ZERO_BOUND_ID - elif value == UPPER_BOUND: - return UPPER_BOUND_ID - else: - # new parameter - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - pid = rid + "_" + bound_type - _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) - return pid - - def _create_parameter(model, pid, value, sbo=None, constant=True): - """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) - if sbo: - p.setSBOTerm(sbo) - if units: - p.setUnits(flux_udef.getId()) - # minimum and maximum value from model if len(cobra_model.reactions) > 0: min_value = min(cobra_model.reactions.list_attr("lower_bound")) @@ -963,8 +917,12 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound", + f_replace=f_replace, units=units, + flux_udef=flux_udef)) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound", + f_replace=f_replace, units=units, + flux_udef=flux_udef)) # GPR gpr = reaction.gene_reaction_rule @@ -1025,6 +983,58 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): return doc +def _create_bound(model, reaction, bound_type, f_replace, units=None, + flux_udef=None): + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + f_replace : dict of id replacement functions + units : flux units + + Returns + ------- + Id of bound parameter. + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND, + units=units, flux_udef=flux_udef) + return pid + + +def _create_parameter(model, pid, value, sbo=None, constant=True, units=None, + flux_udef=None): + """Create parameter in SBML model.""" + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(flux_udef.getId()) + + def _check_required(sbase, value, attribute): """Get required attribute from the SBase. From 45bdc435e3d0b3df55cd88d4a29fc290516f26a4 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 11:49:23 +0100 Subject: [PATCH 067/166] updated exception handling and error messages --- cobra/io/sbml.py | 36 +++++++++++++++++++++++------------- 1 file changed, 23 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 0eb87becd..3c6c76460 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -196,13 +196,18 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): doc = _get_doc_from_filename(filename) return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) + except IOError as e: + raise e + except Exception: - print(traceback.print_exc()) + LOGGER.error(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml.validate_sbml_model` " - "function or using the online validator at " - "http://sbml.org/validator") + "Something went wrong reading the SBML model. Most likely the SBML " + "model is not valid. Please check that your model is valid using " + "the `cobra.io.sbml.validate_sbml_model` function or via the " + "online validator at http://sbml.org/validator ." + "If the model is valid and cannot be read please open an issue at " + "https://github.com/opencobra/cobrapy/issues .") def _get_doc_from_filename(filename): @@ -222,13 +227,21 @@ def _get_doc_from_filename(filename): doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: # string representation + if " Date: Tue, 5 Mar 2019 12:56:54 +0100 Subject: [PATCH 068/166] renaming variable names and pep8 fixes --- cobra/io/sbml.py | 500 ++++++++++++++++++++++++----------------------- 1 file changed, 253 insertions(+), 247 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 3c6c76460..b127d6855 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -141,9 +141,9 @@ def _f_reaction_rev(sid, prefix="R_"): } -# ---------------------- +# ----------------------------------------------------------------------------- # Read SBML -# ---------------------- +# ----------------------------------------------------------------------------- def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """Reads SBML model from given filename. @@ -205,9 +205,10 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): "Something went wrong reading the SBML model. Most likely the SBML " "model is not valid. Please check that your model is valid using " "the `cobra.io.sbml.validate_sbml_model` function or via the " - "online validator at http://sbml.org/validator ." - "If the model is valid and cannot be read please open an issue at " - "https://github.com/opencobra/cobrapy/issues .") + "online validator at http://sbml.org/validator .\n" + "\t`(model, errors) = validate_sbml_model(filename)`" + "\nIf the model is valid and cannot be read please open an issue " + "at https://github.com/opencobra/cobrapy/issues .") def _get_doc_from_filename(filename): @@ -231,7 +232,7 @@ def _get_doc_from_filename(filename): raise IOError("The file with 'filename' does not exist, " "or is not an SBML string. Provide the path to " "an existing SBML file or a valid SBML string " - "representation: \n%s" % filename) + "representation: \n%s", filename) doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument @@ -241,7 +242,7 @@ def _get_doc_from_filename(filename): else: raise CobraSBMLError("Input type '%s' for 'filename' is not supported. " "Provide a path, SBML str, " - "or file handle." % type(filename)) + "or file handle.", type(filename)) return doc @@ -270,7 +271,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: - LOGGER.warning("Model does not contain FBC information.") + LOGGER.warning("Model does not contain SBML fbc package information.") else: if not model_fbc.isSetStrict(): LOGGER.warning('Loading SBML model without fbc:strict="true"') @@ -331,8 +332,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): packages[key] = value info += ", {}-v{}".format(key, value) if key not in ["fbc", "groups"]: - LOGGER.warning("SBML package '{}' not supported by cobrapy," - "information is not parsed".format(key)) + LOGGER.warning("SBML package '%s' not supported by cobrapy," + "information is not parsed", key) meta["info"] = info meta["packages"] = packages cobra_model._sbml = meta @@ -349,31 +350,32 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Species boundary_ids = set() metabolites = [] - for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.getId(), "id") + for specie in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(specie, specie.getId(), "id") if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) met = Metabolite(sid) - met.name = s.getName() - met.notes = _parse_notes_dict(s) - met.annotation = _parse_annotations(s) - met.compartment = s.getCompartment() - - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if s_fbc: - met.charge = s_fbc.getCharge() - met.formula = s_fbc.getChemicalFormula() + met.name = specie.getName() + met.notes = _parse_notes_dict(specie) + met.annotation = _parse_annotations(specie) + met.compartment = specie.getCompartment() + + specie_fbc = specie.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if specie_fbc: + met.charge = specie_fbc.getCharge() + met.formula = specie_fbc.getChemicalFormula() else: - if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is " - "discouraged '%s, use fbc:charge " - "instead." % s) - met.charge = s.getCharge() + if specie.isSetCharge(): + LOGGER.warning("Use of the species charge attribute is " + "discouraged, use fbc:charge " + "instead: %s", specie) + met.charge = specie.getCharge() else: if 'CHARGE' in met.notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s, " - "use fbc:charge instead." % s) + LOGGER.warning("Use of CHARGE in the notes element is " + "discouraged, use fbc:charge " + "instead: %s", specie) try: met.charge = int(met.notes['CHARGE']) except ValueError: @@ -381,16 +383,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if 'FORMULA' in met.notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s, " - "use fbc:chemicalFormula instead." % s) + LOGGER.warning("Use of FORMULA in the notes element is " + "discouraged, use fbc:chemicalFormula " + "instead: %s", specie) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model # FIXME: This is incorrect behavior # (https://github.com/opencobra/cobrapy/issues/811) - if s.getBoundaryCondition() is True: - boundary_ids.add(s.getId()) + if specie.getBoundaryCondition() is True: + boundary_ids.add(specie.getId()) metabolites.append(met) @@ -402,19 +405,18 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gid = gp.getId() if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gp.getName() - if gene.name is None: - gene.name = gid - gene.annotation = _parse_annotations(gp) - gene.notes = _parse_notes_dict(gp) - - cobra_model.genes.append(gene) + cobra_gene = Gene(gid) + cobra_gene.name = gp.getName() + if cobra_gene.name is None: + cobra_gene.name = gid + cobra_gene.annotation = _parse_annotations(gp) + cobra_gene.notes = _parse_notes_dict(gp) + + cobra_model.genes.append(cobra_gene) else: - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + for cobra_reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction # fallback to notes information - - notes = _parse_notes_dict(reaction) + notes = _parse_notes_dict(cobra_reaction) if "GENE ASSOCIATION" in notes: gpr = notes['GENE ASSOCIATION'] elif "GENE_ASSOCIATION" in notes: @@ -428,19 +430,22 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gpr = gpr.replace("or", ";") gpr = gpr.replace("and", ";") gids = [t.strip() for t in gpr.split(';')] + # create missing genes for gid in gids: if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) if gid not in cobra_model.genes: - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) + cobra_gene = Gene(gid) + cobra_gene.name = gid + cobra_model.genes.append(cobra_gene) # GPR rules def process_association(ass): - """ Recursively convert gpr association to a gpr string. """ + """ Recursively convert gpr association to a gpr string. + Defined as inline functions to not pass the replacement dict around. + """ if ass.isFbcOr(): return " ".join( ["(", ' or '.join(process_association(c) @@ -459,17 +464,17 @@ def process_association(ass): # Reactions reactions = [] - for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.getId(), "id") + for reaction in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(reaction, reaction.getId(), "id") if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) - reaction = Reaction(rid) - reaction.name = r.getName() - reaction.annotation = _parse_annotations(r) - reaction.notes = _parse_notes_dict(r) + cobra_reaction = Reaction(rid) + cobra_reaction.name = reaction.getName() + cobra_reaction.annotation = _parse_annotations(reaction) + cobra_reaction.notes = _parse_notes_dict(reaction) # set bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc = reaction.getPlugin("fbc") # type: libsbml.FbcReactionPlugin if r_fbc: # bounds in fbc lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), @@ -480,43 +485,45 @@ def process_association(ass): p_ub = model.getParameter(ub_id) # type: libsbml.Parameter if p_lb.getConstant() and (p_lb.getValue() is not None): - reaction.lower_bound = p_lb.getValue() + cobra_reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_lb, r)) + "reaction: %s" % (p_lb, reaction)) if p_ub.getConstant() and (p_ub.getValue() is not None): - reaction.upper_bound = p_ub.getValue() + cobra_reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_ub, r)) + "reaction: %s" % (p_ub, reaction)) - elif r.isSetKineticLaw(): + elif reaction.isSetKineticLaw(): # some legacy models encode bounds in kinetic laws - klaw = r.getKineticLaw() # type: libsbml.KineticLaw + klaw = reaction.getKineticLaw() # type: libsbml.KineticLaw p_lb = klaw.getParameter("LOWER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_lb: - reaction.lower_bound = p_lb.getValue() + cobra_reaction.lower_bound = p_lb.getValue() else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + raise CobraSBMLError("Missing flux bounds on reaction: %s", + reaction) p_ub = klaw.getParameter("UPPER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_ub: - reaction.upper_bound = p_ub.getValue() + cobra_reaction.upper_bound = p_ub.getValue() else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s", + reaction) LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % r) + "KineticLaw is discouraged, " + "use fbc:fluxBounds instead: %s", reaction) else: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + raise CobraSBMLError("No flux bounds on reaction: %s", reaction) - reactions.append(reaction) + reactions.append(cobra_reaction) # parse equation stoichiometry = defaultdict(lambda: 0) - for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + for sref in reaction.getListOfReactants(): # noqa: E501 type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) @@ -524,7 +531,7 @@ def process_association(ass): _check_required(sref, sref.getStoichiometry(), "stoichiometry")) - for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + for sref in reaction.getListOfProducts(): # noqa: E501 type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) @@ -540,17 +547,13 @@ def process_association(ass): # created and additional exchange reaction must be added. # (https://github.com/opencobra/cobrapy/issues/811) if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.getId())) - continue - try: - metabolite = cobra_model.metabolites.get_by_id(met_id) - except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.getId())) + LOGGER.warning("Boundary metabolite '%s' used in reaction '%s' " + "is ignored" % (met_id, cobra_reaction.getId())) continue + + metabolite = cobra_model.metabolites.get_by_id(met_id) object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) + cobra_reaction.add_metabolites(object_stoichiometry) # GPR if r_fbc: @@ -561,7 +564,7 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - notes = reaction.notes + notes = cobra_reaction.notes if "GENE ASSOCIATION" in notes: gpr = notes['GENE ASSOCIATION'] elif "GENE_ASSOCIATION" in notes: @@ -570,8 +573,9 @@ def process_association(ass): gpr = '' if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead." % r) + LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION in" + "the notes element is " + "discouraged, use fbc:gpr instead: %s", reaction) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -579,7 +583,7 @@ def process_association(ass): if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - reaction.gene_reaction_rule = gpr + cobra_reaction.gene_reaction_rule = gpr cobra_model.add_reactions(reactions) @@ -618,14 +622,14 @@ def process_association(ass): cobra_model.solver.objective.direction = obj_direction else: # some legacy models encode objective coefficients in kinetic laws - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - if reaction.isSetKineticLaw(): + for cobra_reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if cobra_reaction.isSetKineticLaw(): - klaw = r.getKineticLaw() # type: libsbml.KineticLaw + klaw = reaction.getKineticLaw() # type: libsbml.KineticLaw p_oc = klaw.getParameter( "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter if p_oc: - rid = reaction.getId() + rid = cobra_reaction.getId() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: @@ -633,7 +637,7 @@ def process_association(ass): rid) except KeyError: raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) + "not found", rid) try: coefficients[objective_reaction] = number( p_oc.getValue()) @@ -641,8 +645,9 @@ def process_association(ass): LOGGER.warning(str(e)) LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxObjective instead." % reaction) + "KineticLaw is discouraged, " + "use fbc:fluxObjective " + "instead: %s", cobra_reaction) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction @@ -651,71 +656,71 @@ def process_association(ass): model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin groups = [] if model_groups: - for g in model_groups.getListOfGroups(): # type: libsbml.Group - group = Group(g.getId()) - group.name = g.getName() - if g.isSetKind(): - group.kind = g.getKindAsString() - group.annotation = _parse_annotations(g) - group.notes = _parse_notes_dict(g) - - members = [] - for m in g.getListOfMembers(): # type: libsbml.Member - if m.isSetIdRef(): - obj = doc.getElementBySId(m.getIdRef()) - elif m.isSetMetaIdRef(): - obj = doc.getElementByMetaId(m.getMetaIdRef()) + for group in model_groups.getListOfGroups(): # type: libsbml.Group + cobra_group = Group(group.getId()) + cobra_group.name = group.getName() + if group.isSetKind(): + cobra_group.kind = group.getKindAsString() + cobra_group.annotation = _parse_annotations(group) + cobra_group.notes = _parse_notes_dict(group) + + cobra_members = [] + for member in group.getListOfMembers(): # type: libsbml.Member + if member.isSetIdRef(): + obj = doc.getElementBySId(member.getIdRef()) + elif member.isSetMetaIdRef(): + obj = doc.getElementByMetaId(member.getMetaIdRef()) typecode = obj.getTypeCode() obj_id = obj.getId() - member = None + cobra_member = None if typecode == libsbml.SBML_SPECIES: if f_replace and F_SPECIE in f_replace: obj_id = f_replace[F_SPECIE](obj_id) - member = cobra_model.metabolites.get_by_id(obj_id) + cobra_member = cobra_model.metabolites.get_by_id(obj_id) elif typecode == libsbml.SBML_REACTION: if f_replace and F_REACTION in f_replace: obj_id = f_replace[F_REACTION](obj_id) - member = cobra_model.reactions.get_by_id(obj_id) + cobra_member = cobra_model.reactions.get_by_id(obj_id) elif typecode == libsbml.SBML_FBC_GENEPRODUCT: if f_replace and F_GENE in f_replace: obj_id = f_replace[F_GENE](obj_id) - member = cobra_model.genes.get_by_id(obj_id) + cobra_member = cobra_model.genes.get_by_id(obj_id) else: - LOGGER.warning("Member {} could not be added to group {}." - "unsupported type code: {}" - "".format(m, g, typecode, None)) + LOGGER.warning("Member %s could not be added to group %s." + "unsupported type code: " + "%s" % (member, group, typecode)) - if member: - members.append(member) + if cobra_member: + cobra_members.append(cobra_member) - group.add_members(members) - groups.append(group) + cobra_group.add_members(cobra_members) + groups.append(cobra_group) else: # parse deprecated subsystems on reactions groups_dict = {} - for reaction in cobra_model.reactions: - if "SUBSYSTEM" in reaction.notes: - g_name = reaction.notes["SUBSYSTEM"] + for cobra_reaction in cobra_model.reactions: + if "SUBSYSTEM" in cobra_reaction.notes: + g_name = cobra_reaction.notes["SUBSYSTEM"] if g_name in groups_dict: - groups_dict[g_name].append(reaction) + groups_dict[g_name].append(cobra_reaction) else: - groups_dict[g_name] = [reaction] + groups_dict[g_name] = [cobra_reaction] - for gid, members in groups_dict.items(): - group = Group(gid, name=gid, kind="collection") - group.add_members(members) - groups.append(group) + for gid, cobra_members in groups_dict.items(): + cobra_group = Group(gid, name=gid, kind="collection") + cobra_group.add_members(cobra_members) + groups.append(cobra_group) cobra_model.add_groups(groups) return cobra_model -# ---------------------- +# ----------------------------------------------------------------------------- # Write SBML -# ---------------------- +# ----------------------------------------------------------------------------- def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): """Writes cobra model to filename. @@ -779,7 +784,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 - doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument + doc = libsbml.SBMLDocument(sbmlns) # noqa: E501 type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) @@ -803,20 +808,20 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): _sbase_notes_dict(doc, meta["notes"]) if "creators" in meta: for creator in meta["creators"]: - c = libsbml.ModelCreator() # type: libsbml.ModelCreator + compartment = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator if creator.get("familyName", None): - c.setFamilyName(creator["familyName"]) + compartment.setFamilyName(creator["familyName"]) if creator.get("givenName", None): - c.setFamilyName(creator["givenName"]) + compartment.setFamilyName(creator["givenName"]) if creator.get("organisation", None): - c.setFamilyName(creator["organisation"]) + compartment.setFamilyName(creator["organisation"]) if creator.get("email", None): - c.setFamilyName(creator["email"]) - history.addCreator(c) + compartment.setFamilyName(creator["email"]) + history.addCreator(compartment) # Units if units: - flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() # noqa: E501 type: libsbml.UnitDefinition flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: unit = flux_udef.createUnit() # type: libsbml.Unit @@ -844,51 +849,51 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # FIXME: use first class compartment model (and write notes and annotations) # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): - c = model.createCompartment() # type: libsbml.Compartment - c.setId(cid) - c.setName(name) - c.setConstant(True) + compartment = model.createCompartment() # type: libsbml.Compartment + compartment.setId(cid) + compartment.setName(name) + compartment.setConstant(True) # FIXME: write annotations and notes # _sbase_notes(c, com.notes) # _sbase_annotations(c, com.annotation) # Species - for met in cobra_model.metabolites: - s = model.createSpecies() # type: libsbml.Species - mid = met.id + for metabolite in cobra_model.metabolites: + specie = model.createSpecies() # type: libsbml.Species + mid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: mid = f_replace[F_SPECIE_REV](mid) - s.setId(mid) - s.setConstant(True) - s.setBoundaryCondition(True) - s.setHasOnlySubstanceUnits(False) - s.setName(met.name) - s.setCompartment(met.compartment) - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if met.charge is not None: - s_fbc.setCharge(met.charge) - if met.formula is not None: - s_fbc.setChemicalFormula(met.formula) - - _sbase_annotations(s, met.annotation) - _sbase_notes_dict(s, met.notes) + specie.setId(mid) + specie.setConstant(True) + specie.setBoundaryCondition(True) + specie.setHasOnlySubstanceUnits(False) + specie.setName(metabolite.name) + specie.setCompartment(metabolite.compartment) + s_fbc = specie.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if metabolite.charge is not None: + s_fbc.setCharge(metabolite.charge) + if metabolite.formula is not None: + s_fbc.setChemicalFormula(metabolite.formula) + + _sbase_annotations(specie, metabolite.annotation) + _sbase_notes_dict(specie, metabolite.notes) # Genes - for gene in cobra_model.genes: + for cobra_gene in cobra_model.genes: gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id + gid = cobra_gene.id if f_replace and F_GENE_REV in f_replace: gid = f_replace[F_GENE_REV](gid) gp.setId(gid) - gname = gene.name + gname = cobra_gene.name if gname is None or len(gname) == 0: gname = gid gp.setName(gname) gp.setLabel(gid) - _sbase_annotations(gp, gene.annotation) - _sbase_notes_dict(gp, gene.notes) + _sbase_annotations(gp, cobra_gene.annotation) + _sbase_notes_dict(gp, cobra_gene.notes) # Objective objective = model_fbc.createObjective() # type: libsbml.Objective @@ -898,45 +903,47 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Reactions reaction_coefficients = linear_reaction_coefficients(cobra_model) - for reaction in cobra_model.reactions: - rid = reaction.id + for cobra_reaction in cobra_model.reactions: + rid = cobra_reaction.id if f_replace and F_REACTION_REV in f_replace: rid = f_replace[F_REACTION_REV](rid) - r = model.createReaction() # type: libsbml.Reaction - r.setId(rid) - r.setName(reaction.name) - r.setFast(False) - r.setReversible((reaction.lower_bound < 0)) - _sbase_annotations(r, reaction.annotation) - _sbase_notes_dict(r, reaction.notes) + reaction = model.createReaction() # type: libsbml.Reaction + reaction.setId(rid) + reaction.setName(cobra_reaction.name) + reaction.setFast(False) + reaction.setReversible((cobra_reaction.lower_bound < 0)) + _sbase_annotations(reaction, cobra_reaction.annotation) + _sbase_notes_dict(reaction, cobra_reaction.notes) # stoichiometry - for metabolite, stoichiometry in iteritems(reaction._metabolites): + for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) if stoichiometry < 0: - sref = r.createReactant() # type: libsbml.SpeciesReference + sref = reaction.createReactant() # noqa: E501 type: libsbml.SpeciesReference sref.setSpecies(sid) sref.setStoichiometry(-stoichiometry) sref.setConstant(True) else: - sref = r.createProduct() # type: libsbml.SpeciesReference + sref = reaction.createProduct() # noqa: E501 type: libsbml.SpeciesReference sref.setSpecies(sid) sref.setStoichiometry(stoichiometry) sref.setConstant(True) # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound", + r_fbc = reaction.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, cobra_reaction, + "lower_bound", f_replace=f_replace, units=units, flux_udef=flux_udef)) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound", + r_fbc.setUpperFluxBound(_create_bound(model, cobra_reaction, + "upper_bound", f_replace=f_replace, units=units, flux_udef=flux_udef)) # GPR - gpr = reaction.gene_reaction_rule + gpr = cobra_reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation # replace ids @@ -950,10 +957,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): gpa.setAssociation(gpr) # objective coefficients - if reaction_coefficients.get(reaction, 0) != 0: + if reaction_coefficients.get(cobra_reaction, 0) != 0: flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective flux_obj.setReaction(rid) - flux_obj.setCoefficient(reaction.objective_coefficient) + flux_obj.setCoefficient(cobra_reaction.objective_coefficient) # write groups if len(cobra_model.groups) > 0: @@ -962,19 +969,19 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): "groups", True) doc.setPackageRequired("groups", False) model_group = model.getPlugin("groups") # noqa: E501 type: libsbml.GroupsModelPlugin - for group in cobra_model.groups: - g = model_group.createGroup() # type: libsbml.Group - g.setId(group.id) - g.setName(group.name) - g.setKind(group.kind) + for cobra_group in cobra_model.groups: + group = model_group.createGroup() # type: libsbml.Group + group.setId(cobra_group.id) + group.setName(cobra_group.name) + group.setKind(cobra_group.kind) - _sbase_notes_dict(g, group.notes) - _sbase_annotations(g, group.annotation) + _sbase_notes_dict(group, cobra_group.notes) + _sbase_annotations(group, cobra_group.annotation) - for member in group.members: - m = g.createMember() # type: libsbml.Member - mid = member.id - m_type = str(type(member)) + for cobra_member in cobra_group.members: + member = group.createMember() # type: libsbml.Member + mid = cobra_member.id + m_type = str(type(cobra_member)) # id replacements if "Reaction" in m_type: @@ -987,9 +994,9 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace and F_GENE_REV in f_replace: mid = f_replace[F_GENE_REV](mid) - m.setIdRef(mid) - if member.name and len(member.name) > 0: - m.setName(member.name) + member.setIdRef(mid) + if cobra_member.name and len(cobra_member.name) > 0: + member.setName(cobra_member.name) return doc @@ -1036,14 +1043,14 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, def _create_parameter(model, pid, value, sbo=None, constant=True, units=None, flux_udef=None): """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) + parameter = model.createParameter() # type: libsbml.Parameter + parameter.setId(pid) + parameter.setValue(value) + parameter.setConstant(constant) if sbo: - p.setSBOTerm(sbo) + parameter.setSBOTerm(sbo) if units: - p.setUnits(flux_udef.getId()) + parameter.setUnits(flux_udef.getId()) def _check_required(sbase, value, attribute): @@ -1072,7 +1079,7 @@ def _check_required(sbase, value, attribute): def _check(value, message): """ - Checks the libsbml return value and logs error messages if something happened. + Checks the libsbml return value and logs error messages. If 'value' is None, logs an error message constructed using 'message' and then exits with status code 1. If 'value' is an integer, @@ -1096,9 +1103,9 @@ def _check(value, message): return -# ---------------------- +# ----------------------------------------------------------------------------- # Notes -# ---------------------- +# ----------------------------------------------------------------------------- # def _parse_notes(sbase): # return sbase.getNotesString() @@ -1144,9 +1151,9 @@ def _sbase_notes_dict(sbase, notes): ) -# ---------------------- +# ----------------------------------------------------------------------------- # Annotations -# ---------------------- +# ----------------------------------------------------------------------------- """ cobra annotations will be dictionaries of the form: object.annotation = { @@ -1161,6 +1168,8 @@ def _sbase_notes_dict(sbase, notes): https://www.ebi.ac.uk/miriam/main/collections The qualifiers are biomodel qualifiers https://co.mbine.org/standards/qualifiers + +In the current stage the new annotation format is not completely supported yet. """ URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" @@ -1225,7 +1234,7 @@ def _parse_annotations(sbase): tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to " - "http(s)://identifiers.org/collection/id" % uri) + "http(s)://identifiers.org/collection/id", uri) continue provider, identifier = tokens[3], tokens[4] @@ -1259,14 +1268,14 @@ def _sbase_annotations(sbase, annotation): # standardize annotations annotation_data = deepcopy(annotation) - for key, v in annotation_data.items(): - if isinstance(v, string_types): - annotation_data[key] = [("is", v)] + for key, value in annotation_data.items(): + if isinstance(value, string_types): + annotation_data[key] = [("is", value)] - for key, v in annotation_data.items(): - for idx, item in enumerate(v): + for key, value in annotation_data.items(): + for idx, item in enumerate(value): if isinstance(item, string_types): - v[idx] = ("is", item) + value[idx] = ("is", item) # set metaId meta_id = "meta_{}".format(sbase.getId()) @@ -1314,10 +1323,11 @@ def _sbase_annotations(sbase, annotation): "Setting cvterm: {}, resource: {}".format(cv, resource)) -# ----------------------------------- +# ----------------------------------------------------------------------------- # Validation -# ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, +# ----------------------------------------------------------------------------- +def validate_sbml_model(filename, + check_model=True, internal_consistency=True, check_units_consistency=False, check_modeling_practice=False): @@ -1327,8 +1337,6 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, ---------- filename : str The filename (or SBML string) of the SBML model to be validated. - use_libsbml : boolean {True, False} - Perform SBML validation via libsbml. This can take some time. internal_consistency: boolean {True, False} Check internal consistency. check_units_consistency: boolean {True, False} @@ -1341,6 +1349,7 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Returns ------- + (model, errors) model : :class:`~cobra.core.Model.Model` object The cobra model if the file could be read successfully or None otherwise. @@ -1350,18 +1359,14 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Raises ------ CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. """ # store errors errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} - if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", - "SBML_WARNING"]: - errors[key] = [] - def err(err_msg, group="validator"): - errors[group].append(err_msg) + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: + errors[key] = [] # make sure there is exactly one model doc = _get_doc_from_filename(filename) @@ -1369,29 +1374,29 @@ def err(err_msg, group="validator"): if model is None: raise CobraSBMLError("No SBML model detected in file.") - if use_libsbml: - # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, - check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, - check_modeling_practice) - - # validate the document - if internal_consistency: - doc.checkInternalConsistency() - doc.checkConsistency() - - for k in range(doc.getNumErrors()): - e = doc.getError(k) - sev = e.getSeverity() - if sev == libsbml.LIBSBML_SEV_FATAL: - err(_error_string(e), "SBML_FATAL") - elif sev == libsbml.LIBSBML_SEV_ERROR: - err(_error_string(e), "SBML_ERROR") - elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(_error_string(e), "SBML_SCHEMA_ERROR") - elif sev == libsbml.LIBSBML_SEV_WARNING: - err(_error_string(e), "SBML_WARNING") + # set checking of units & modeling practise + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) + + # check internal consistency + if internal_consistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + msg = _error_string(e) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + errors["SBML_FATAL"].append(msg) + elif sev == libsbml.LIBSBML_SEV_ERROR: + errors["SBML_ERROR"].append(msg) + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + errors["SBML_SCHEMA_ERROR"].append(msg) + elif sev == libsbml.LIBSBML_SEV_WARNING: + errors["SBML_WARNING"].append(msg) # ensure can be made into model # all warnings generated while loading will be logged as errors @@ -1400,11 +1405,12 @@ def err(err_msg, group="validator"): try: model = _sbml_to_model(doc) except CobraSBMLError as e: - err(str(e), "SBML errors") + errors["SBML errors"].append(str(e)) return None, errors except Exception as e: - err(str(e), "other") + errors["other"].append(str(e)) return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) if check_model: From b51a2dd4e3d9b48221aaeeb1be29215ae6497ec9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 12:58:39 +0100 Subject: [PATCH 069/166] renamed namespaces --- cobra/io/sbml.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index b127d6855..298a29835 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -781,10 +781,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace is None: f_replace = {} - sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 - sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 + sbml_ns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 + sbml_ns.addPackageNamespace("fbc", 2) # fbc-v2 - doc = libsbml.SBMLDocument(sbmlns) # noqa: E501 type: libsbml.SBMLDocument + doc = libsbml.SBMLDocument(sbml_ns) # noqa: E501 type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) From 92c1cd7f4a45a7a4565af1f48498b318060a8b95 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 13:15:02 +0100 Subject: [PATCH 070/166] using config.bounds consistently --- cobra/io/sbml.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 298a29835..6499d3b4c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -57,9 +57,7 @@ class CobraSBMLError(Exception): # ----------------------------------------------------------------------------- # Defaults and constants for writing SBML # ----------------------------------------------------------------------------- -config = cobra.Configuration() -LOWER_BOUND = config.lower_bound -UPPER_BOUND = config.upper_bound +config = cobra.Configuration() # for default bounds LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" @@ -835,8 +833,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): min_value = min(cobra_model.reactions.list_attr("lower_bound")) max_value = max(cobra_model.reactions.list_attr("upper_bound")) else: - min_value = LOWER_BOUND - max_value = UPPER_BOUND + min_value = config.lower_bound + max_value = config.upper_bound _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) @@ -1023,11 +1021,11 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, Id of bound parameter. """ value = getattr(reaction, bound_type) - if value == LOWER_BOUND: + if value == config.lower_bound: return LOWER_BOUND_ID elif value == 0: return ZERO_BOUND_ID - elif value == UPPER_BOUND: + elif value == config.upper_bound: return UPPER_BOUND_ID else: # new parameter From 96f214e71ca59a91bdb1e704968b0f020f0cc6f7 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 18:08:12 +0100 Subject: [PATCH 071/166] Fixing ModelHistory bug & adding tests for filehandles --- cobra/io/sbml.py | 44 +++++++++++++------- cobra/test/test_io/test_sbml.py | 74 ++++++++++++++++++++++++++++++++- 2 files changed, 103 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6499d3b4c..f114d2495 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -39,6 +39,7 @@ from six import string_types, iteritems from collections import defaultdict, namedtuple from copy import deepcopy +import datetime import libsbml import cobra @@ -792,30 +793,45 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if cobra_model.id is not None: model.setId(cobra_model.id) + model.setMetaId("meta_" + cobra_model.id) + else: + model.setMetaId("meta_model") if cobra_model.name is not None: model.setName(cobra_model.name) # Meta information (ModelHistory) if hasattr(cobra_model, "_sbml"): meta = cobra_model._sbml - history = libsbml.ModelHistory() # type: libsbml.ModelHistory - if "created" in meta: - history.setCreatedDate(meta["created"]) if "annotation" in meta: _sbase_annotations(doc, meta["annotation"]) + if "notes" in meta: _sbase_notes_dict(doc, meta["notes"]) + + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta and meta["created"]: + history.setCreatedDate(meta["created"]) + else: + time = datetime.datetime.now() + timestr = time.strftime('%Y-%m-%dT%H:%M:%S') + date = libsbml.Date(timestr) + _check(history.setCreatedDate(date), 'set creation date') + _check(history.setModifiedDate(date), 'set modified date') + if "creators" in meta: - for creator in meta["creators"]: - compartment = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator - if creator.get("familyName", None): - compartment.setFamilyName(creator["familyName"]) - if creator.get("givenName", None): - compartment.setFamilyName(creator["givenName"]) - if creator.get("organisation", None): - compartment.setFamilyName(creator["organisation"]) - if creator.get("email", None): - compartment.setFamilyName(creator["email"]) - history.addCreator(compartment) + for cobra_creator in meta["creators"]: + creator = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator + if cobra_creator.get("familyName", None): + creator.setFamilyName(cobra_creator["familyName"]) + if cobra_creator.get("givenName", None): + creator.setGivenName(cobra_creator["givenName"]) + if cobra_creator.get("organisation", None): + creator.setOrganisation(cobra_creator["organisation"]) + if cobra_creator.get("email", None): + creator.setEmail(cobra_creator["email"]) + + _check(history.addCreator(creator), + "adding creator to ModelHistory.") + _check(model.setModelHistory(history), 'set model history') # Units if units: diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 8da2054c6..f0d66c83c 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -6,6 +6,7 @@ from __future__ import absolute_import +import os from os import unlink from os.path import join, split from pickle import load @@ -14,10 +15,11 @@ from functools import partial from warnings import warn from six import iteritems - +import tempfile import pytest from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model +from cobra import Model try: import libsbml @@ -171,3 +173,73 @@ def io_trial(request, data_directory): reread_model = request.param.read_function(test_output_filename) unlink(test_output_filename) return request.param.name, reference_model, test_model, reread_model + + +def test_filehandle(data_directory): + """Test reading and writing to file handle.""" + with open(join(data_directory, "mini_fbc2.xml"), "r") as f_in: + model1 = read_sbml_model(f_in) + assert model1 is not None + + try: + temp_dir = tempfile.mkdtemp() + sbml_path = join(temp_dir, "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model1, f_out) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + TestCobraIO.compare_models(name="filehandle", + model1=model1, model2=model2) + + finally: + os.remove(sbml_path) + os.rmdir(temp_dir) + + +def test_from_sbml_string(data_directory): + """Test reading from SBML string.""" + sbml_path = join(data_directory, "mini_fbc2.xml") + with open(sbml_path, "r") as f_in: + sbml_str = f_in.read() + model1 = read_sbml_model(sbml_str) + + model2 = read_sbml_model(sbml_path) + TestCobraIO.compare_models(name="read from string", + model1=model1, model2=model2) + + +def test_model_history(): + """Testing reading and writing of ModelHistory.""" + model = Model("test") + model._sbml = { + "creators": [{ + "familyName": "Mustermann", + "givenName": "Max", + "organisation": "Muster University", + "email": "muster@university.com", + }] + } + try: + temp_dir = tempfile.mkdtemp() + sbml_path = join(temp_dir, "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model, f_out) + + # with open(sbml_path, "r") as f_in: + # print(f_in.read()) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert "creators" in model2._sbml + assert len(model2._sbml["creators"]) is 1 + c = model2._sbml["creators"][0] + assert c["familyName"] == "Mustermann" + assert c["givenName"] == "Max" + assert c["organisation"] == "Muster University" + assert c["email"] == "muster@university.com" + finally: + os.remove(sbml_path) + os.rmdir(temp_dir) From ef9b07d0a54f7619e76369eedb8da35a8ad1aae1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 18:35:50 +0100 Subject: [PATCH 072/166] tests for SBML groups added --- cobra/test/data/e_coli_core.xml | 8293 +++++++++++++++++++++++++++++++ cobra/test/test_io/test_sbml.py | 27 + 2 files changed, 8320 insertions(+) create mode 100644 cobra/test/data/e_coli_core.xml diff --git a/cobra/test/data/e_coli_core.xml b/cobra/test/data/e_coli_core.xml new file mode 100644 index 000000000..a50651aae --- /dev/null +++ b/cobra/test/data/e_coli_core.xml @@ -0,0 +1,8293 @@ + + + + + +
+
+

+
e_coli_core - Escherichia coli str. K-12 substr. MG1655
+

+
+
+ + + + + +

Description

+
+

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in + SBML format.

+
+
The content of this model has been carefully created in a manual research effort. This file has been exported from the software + COBRApy and further processed with the + JSBML-based + ModelPolisher application.
+
This file has been produced by the + Systems Biology Research Group using + BiGG Models knowledge-base version of Feb 24, 2018, where it is currently hosted and + identified by: + e_coli_core.
+

Terms of use

+
Copyright © 2017 The Regents of the University of California.
+
+

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met: +

    +
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. +
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided + with the distribution.
    3. +
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

+

For specific licensing terms about this particular model and regulations of commercial use, see + this model in BiGG Models knowledge-base.

+
+

References

When using content from BiGG Models knowledge-base in your research works, please cite +
+
King ZA, Lu JS, Dräger A, Miller PC, Federowicz S, Lerman JA, Ebrahim A, Palsson BO, and Lewis NE. (2015). +
BiGG Models: A platform for integrating, standardizing, and sharing genome-scale models. + Nucl Acids Res. + doi:10.1093/nar/gkv1049
+
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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index f0d66c83c..79864df97 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -243,3 +243,30 @@ def test_model_history(): finally: os.remove(sbml_path) os.rmdir(temp_dir) + + +def test_groups(data_directory): + """Testing reading and writing of groups""" + sbml_path = join(data_directory, "e_coli_core.xml") + model = read_sbml_model(sbml_path) + assert model.groups is not None + assert len(model.groups) == 10 + g1 = model.groups[0] + assert len(g1.members) == 6 + + try: + temp_dir = tempfile.mkdtemp() + temp_path = join(temp_dir, "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert model2.groups is not None + assert len(model2.groups) == 10 + g1 = model2.groups[0] + assert len(g1.members) == 6 + finally: + os.remove(temp_path) + os.rmdir(temp_dir) From 89776e99c3a30390ef023ed9aa4081de44554e3e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 19:00:35 +0100 Subject: [PATCH 073/166] testing validation and smaller fixes --- cobra/io/sbml.py | 16 +++++++--------- cobra/test/test_io/test_sbml.py | 11 +++++++++++ 2 files changed, 18 insertions(+), 9 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f114d2495..e95d99d45 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1120,10 +1120,6 @@ def _check(value, message): # ----------------------------------------------------------------------------- # Notes # ----------------------------------------------------------------------------- -# def _parse_notes(sbase): -# return sbase.getNotesString() - - def _parse_notes_dict(sbase): """ Creates dictionary of COBRA notes. @@ -1315,8 +1311,8 @@ def _sbase_annotations(sbase, annotation): qualifier = QUALIFIER_TYPES.get(qualifier_str, None) if qualifier is None: qualifier = libsbml.BQB_IS - LOGGER.warning("Qualifier type is not supported on " - "annotation: '{}'".format(qualifier_str)) + LOGGER.error("Qualifier type is not supported on " + "annotation: '{}'".format(qualifier_str)) qualifier_type = libsbml.BIOLOGICAL_QUALIFIER if qualifier_str.startswith("bqm_"): @@ -1401,7 +1397,7 @@ def validate_sbml_model(filename, for k in range(doc.getNumErrors()): e = doc.getError(k) - msg = _error_string(e) + msg = _error_string(e, k=k) sev = e.getSeverity() if sev == libsbml.LIBSBML_SEV_FATAL: errors["SBML_FATAL"].append(msg) @@ -1449,10 +1445,12 @@ def _error_string(error, k=None): if package == '': package = 'core' - error_str = 'E{}: {} ({}, L{}, {}) \n' \ + error_str = '{}\n' \ + 'E{}: {} ({}, L{}, {})\n' \ '{}\n' \ '[{}] {}\n' \ - '{}\n'.format( + '{}'.format( + '-' * 60, k, error.getCategoryAsString(), package, error.getLine(), 'code', '-' * 60, diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 79864df97..150fa03a8 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -270,3 +270,14 @@ def test_groups(data_directory): finally: os.remove(temp_path) os.rmdir(temp_dir) + + +def test_validate(data_directory): + """Test the validation code. """ + sbml_path = join(data_directory, "mini_fbc2.xml") + with open(sbml_path, "r") as f_in: + model1, errors = validate_sbml_model(f_in, + check_modeling_practice=True) + assert model1 + assert errors + assert len(errors["SBML_WARNING"]) == 23 From 29946157b0209cdb3b3d2dcd294ca8dc0c14cbad Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 20:21:54 +0100 Subject: [PATCH 074/166] handling maximal path length on windows --- cobra/io/sbml.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index e95d99d45..630bcfaab 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -47,6 +47,8 @@ from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula +from sys import platform + class CobraSBMLError(Exception): """ SBML error class. """ @@ -222,8 +224,12 @@ def _get_doc_from_filename(filename): libsbml.SBMLDocument """ if isinstance(filename, string_types): - if os.path.exists(filename): - # path + if ("win" in platform) and (len(filename) < 260) \ + and os.path.exists(filename): + # path (win) + doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument + elif ("win" not in platform) and os.path.exists(filename): + # path other doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: # string representation From a064fb143d9078f137681f5131e3b1a8c39d57e1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 6 Mar 2019 16:26:50 +0100 Subject: [PATCH 075/166] Fix #811, Fix #663, Fix #804, correct handling of boundaryCondition=True --- cobra/io/sbml.py | 57 +++++---- cobra/test/data/fbc_ex1.xml | 197 ++++++++++++++++++++++++++++++++ cobra/test/data/fbc_ex2.xml | 187 ++++++++++++++++++++++++++++++ cobra/test/data/mini_cobra.xml | 6 +- cobra/test/test_io/test_sbml.py | 49 ++++++++ 5 files changed, 473 insertions(+), 23 deletions(-) create mode 100644 cobra/test/data/fbc_ex1.xml create mode 100644 cobra/test/data/fbc_ex2.xml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 630bcfaab..f4d3d0e9d 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -19,8 +19,6 @@ Annotations are read in the Object.annotation fields. Some SBML related issues are still open, please refer to the respective issue: -- fix incorrect boundary conditions (depends on decision on how to handle - boundary conditions; https://github.com/opencobra/cobrapy/issues/811) - update annotation format and support qualifiers (depends on decision for new annotation format; https://github.com/opencobra/cobrapy/issues/684) - write compartment annotations and notes (depends on updated first-class @@ -65,9 +63,14 @@ class CobraSBMLError(Exception): UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" +BOUND_MINUS_INF = "minus_inf" +BOUND_PLUS_INF = "plus_inf" + + SBO_FBA_FRAMEWORK = "SBO:0000624" SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" SBO_FLUX_BOUND = "SBO:0000625" +SBO_EXCHANGE_REACTION = "SBO:0000627" LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -353,8 +356,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in model.getListOfCompartments()} # Species - boundary_ids = set() metabolites = [] + boundary_metabolites = [] for specie in model.getListOfSpecies(): # type: libsbml.Species sid = _check_required(specie, specie.getId(), "id") if f_replace and F_SPECIE in f_replace: @@ -393,17 +396,32 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): "instead: %s", specie) met.formula = met.notes['FORMULA'] - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - # FIXME: This is incorrect behavior - # (https://github.com/opencobra/cobrapy/issues/811) + # Detect boundary metabolites if specie.getBoundaryCondition() is True: - boundary_ids.add(specie.getId()) + boundary_metabolites.append(met) metabolites.append(met) cobra_model.add_metabolites(metabolites) + # Add exchange reactions for boundary metabolites + ex_reactions = [] + for met in boundary_metabolites: + ex_rid = "EX_{}".format(met.id) + ex_reaction = Reaction(ex_rid) + ex_reaction.name = ex_rid + ex_reaction.annotation = { + 'sbo': SBO_EXCHANGE_REACTION + } + ex_reaction.lower_bound = -float("Inf") + ex_reaction.upper_bound = float("Inf") + LOGGER.warning("Adding exchange reaction %s for boundary metabolite: " + "%s" % (ex_reaction.id, met.id)) + # species is reactant + ex_reaction.add_metabolites({met: -1}) + ex_reactions.append(ex_reaction) + cobra_model.add_reactions(ex_reactions) + # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct @@ -544,18 +562,9 @@ def process_association(ass): _check_required(sref, sref.getStoichiometry(), "stoichiometry")) - # needs to have keys of metabolite objects, not ids + # convert to metabolite objects object_stoichiometry = {} for met_id in stoichiometry: - - # FIXME: This is incorrect behavior, boundary species must be - # created and additional exchange reaction must be added. - # (https://github.com/opencobra/cobrapy/issues/811) - if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in reaction '%s' " - "is ignored" % (met_id, cobra_reaction.getId())) - continue - metabolite = cobra_model.metabolites.get_by_id(met_id) object_stoichiometry[metabolite] = stoichiometry[met_id] cobra_reaction.add_metabolites(object_stoichiometry) @@ -864,6 +873,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=BOUND_MINUS_INF, + value=-float("Inf"), sbo=SBO_FLUX_BOUND) + _create_parameter(model, pid=BOUND_PLUS_INF, + value=float("Inf"), sbo=SBO_FLUX_BOUND) # Compartments # FIXME: use first class compartment model (and write notes and annotations) @@ -885,8 +898,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace and F_SPECIE_REV in f_replace: mid = f_replace[F_SPECIE_REV](mid) specie.setId(mid) - specie.setConstant(True) - specie.setBoundaryCondition(True) + specie.setConstant(False) + specie.setBoundaryCondition(False) specie.setHasOnlySubstanceUnits(False) specie.setName(metabolite.name) specie.setCompartment(metabolite.compartment) @@ -1049,6 +1062,10 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, return ZERO_BOUND_ID elif value == config.upper_bound: return UPPER_BOUND_ID + elif value == -float("Inf"): + return BOUND_MINUS_INF + elif value == float("Inf"): + return BOUND_PLUS_INF else: # new parameter rid = reaction.id diff --git a/cobra/test/data/fbc_ex1.xml b/cobra/test/data/fbc_ex1.xml new file mode 100644 index 000000000..539e3bf94 --- /dev/null +++ b/cobra/test/data/fbc_ex1.xml @@ -0,0 +1,197 @@ + + + + + + + + + + + Koenig + Matthias + + koenigmx@hu-berlin.de + + Humboldt-University Berlin, Institute for Theoretical Biology + + + + + + 2019-03-06T14:40:55Z + + + 2019-03-06T14:40:55Z + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/data/fbc_ex2.xml b/cobra/test/data/fbc_ex2.xml new file mode 100644 index 000000000..36f0461c4 --- /dev/null +++ b/cobra/test/data/fbc_ex2.xml @@ -0,0 +1,187 @@ + + + + + + + + + + + Koenig + Matthias + + koenigmx@hu-berlin.de + + Humboldt-University Berlin, Institute for Theoretical Biology + + + + + + 2019-03-06T14:40:55Z + + + 2019-03-06T14:40:55Z + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/data/mini_cobra.xml b/cobra/test/data/mini_cobra.xml index 91a80a707..6270767d7 100644 --- a/cobra/test/data/mini_cobra.xml +++ b/cobra/test/data/mini_cobra.xml @@ -176,21 +176,21 @@ - +

FORMULA: C6H12O6

 - +

FORMULA: H

 - +

FORMULA: C3H5O3

diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 150fa03a8..d2cf56d23 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -146,6 +146,7 @@ def test_write_1(self, io_trial): name, _, test_model, reread_model = io_trial if name in ['fbc1', 'raven-mat']: pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) def test_write_2(self, io_trial): @@ -281,3 +282,51 @@ def test_validate(data_directory): assert model1 assert errors assert len(errors["SBML_WARNING"]) == 23 + + +def test_infinity_bounds(data_directory): + """Test infinity bound example. """ + sbml_path = join(data_directory, "fbc_ex1.xml") + model = read_sbml_model(sbml_path) + + # check that simulation works + solution = model.optimize() + + # check that values are set + r = model.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + try: + temp_dir = tempfile.mkdtemp() + temp_path = join(temp_dir, "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + finally: + os.remove(temp_path) + os.rmdir(temp_dir) + + +def test_boundary_conditions(data_directory): + """Test infinity bound example. """ + sbml_path1 = join(data_directory, "fbc_ex1.xml") + model1 = read_sbml_model(sbml_path1) + sol1 = model1.optimize() + + # model with species boundaryCondition==True + sbml_path2 = join(data_directory, "fbc_ex2.xml") + model2 = read_sbml_model(sbml_path2) + sol2 = model2.optimize() + + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + assert sol1.objective_value == sol2.objective_value From 3bc38a3f96626e478c51babbd917bf95a56ce77b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 11 Mar 2019 18:16:30 +0100 Subject: [PATCH 076/166] using tmp_path fixture --- cobra/test/test_io/test_sbml.py | 123 ++++++++++++-------------------- 1 file changed, 47 insertions(+), 76 deletions(-) diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index d2cf56d23..767fbee4b 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -5,17 +5,12 @@ from __future__ import absolute_import - -import os from os import unlink from os.path import join, split from pickle import load from tempfile import gettempdir from collections import namedtuple -from functools import partial -from warnings import warn -from six import iteritems -import tempfile + import pytest from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model @@ -176,27 +171,21 @@ def io_trial(request, data_directory): return request.param.name, reference_model, test_model, reread_model -def test_filehandle(data_directory): +def test_filehandle(data_directory, tmp_path): """Test reading and writing to file handle.""" with open(join(data_directory, "mini_fbc2.xml"), "r") as f_in: model1 = read_sbml_model(f_in) assert model1 is not None - try: - temp_dir = tempfile.mkdtemp() - sbml_path = join(temp_dir, "test.xml") - with open(sbml_path, "w") as f_out: - write_sbml_model(model1, f_out) - - with open(sbml_path, "r") as f_in: - model2 = read_sbml_model(f_in) + sbml_path = join(str(tmp_path), "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model1, f_out) - TestCobraIO.compare_models(name="filehandle", - model1=model1, model2=model2) + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) - finally: - os.remove(sbml_path) - os.rmdir(temp_dir) + TestCobraIO.compare_models(name="filehandle", + model1=model1, model2=model2) def test_from_sbml_string(data_directory): @@ -211,7 +200,7 @@ def test_from_sbml_string(data_directory): model1=model1, model2=model2) -def test_model_history(): +def test_model_history(tmp_path): """Testing reading and writing of ModelHistory.""" model = Model("test") model._sbml = { @@ -222,31 +211,24 @@ def test_model_history(): "email": "muster@university.com", }] } - try: - temp_dir = tempfile.mkdtemp() - sbml_path = join(temp_dir, "test.xml") - with open(sbml_path, "w") as f_out: - write_sbml_model(model, f_out) - - # with open(sbml_path, "r") as f_in: - # print(f_in.read()) - - with open(sbml_path, "r") as f_in: - model2 = read_sbml_model(f_in) - - assert "creators" in model2._sbml - assert len(model2._sbml["creators"]) is 1 - c = model2._sbml["creators"][0] - assert c["familyName"] == "Mustermann" - assert c["givenName"] == "Max" - assert c["organisation"] == "Muster University" - assert c["email"] == "muster@university.com" - finally: - os.remove(sbml_path) - os.rmdir(temp_dir) - - -def test_groups(data_directory): + + sbml_path = join(str(tmp_path), "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert "creators" in model2._sbml + assert len(model2._sbml["creators"]) is 1 + c = model2._sbml["creators"][0] + assert c["familyName"] == "Mustermann" + assert c["givenName"] == "Max" + assert c["organisation"] == "Muster University" + assert c["email"] == "muster@university.com" + + +def test_groups(data_directory, tmp_path): """Testing reading and writing of groups""" sbml_path = join(data_directory, "e_coli_core.xml") model = read_sbml_model(sbml_path) @@ -255,22 +237,17 @@ def test_groups(data_directory): g1 = model.groups[0] assert len(g1.members) == 6 - try: - temp_dir = tempfile.mkdtemp() - temp_path = join(temp_dir, "test.xml") - with open(temp_path, "w") as f_out: - write_sbml_model(model, f_out) + temp_path = join(str(tmp_path), "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) - with open(temp_path, "r") as f_in: - model2 = read_sbml_model(f_in) + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) - assert model2.groups is not None - assert len(model2.groups) == 10 - g1 = model2.groups[0] - assert len(g1.members) == 6 - finally: - os.remove(temp_path) - os.rmdir(temp_dir) + assert model2.groups is not None + assert len(model2.groups) == 10 + g1 = model2.groups[0] + assert len(g1.members) == 6 def test_validate(data_directory): @@ -284,7 +261,7 @@ def test_validate(data_directory): assert len(errors["SBML_WARNING"]) == 23 -def test_infinity_bounds(data_directory): +def test_infinity_bounds(data_directory, tmp_path): """Test infinity bound example. """ sbml_path = join(data_directory, "fbc_ex1.xml") model = read_sbml_model(sbml_path) @@ -297,21 +274,15 @@ def test_infinity_bounds(data_directory): assert r.lower_bound == -float("Inf") assert r.upper_bound == float("Inf") - try: - temp_dir = tempfile.mkdtemp() - temp_path = join(temp_dir, "test.xml") - with open(temp_path, "w") as f_out: - write_sbml_model(model, f_out) - - with open(temp_path, "r") as f_in: - model2 = read_sbml_model(f_in) - r = model2.reactions.get_by_id("EX_X") - assert r.lower_bound == -float("Inf") - assert r.upper_bound == float("Inf") - - finally: - os.remove(temp_path) - os.rmdir(temp_dir) + temp_path = join(str(tmp_path), "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") def test_boundary_conditions(data_directory): From c56ab016ca6b8fa96ff0a4b75ab31fb197e482f8 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:29:34 +0100 Subject: [PATCH 077/166] more pep8 nonsense, linelimit back to 79 in devel --- cobra/core/group.py | 29 +++++++++++++++-------------- cobra/io/__init__.py | 3 ++- cobra/io/sbml.py | 24 +++++++++++++----------- 3 files changed, 30 insertions(+), 26 deletions(-) diff --git a/cobra/core/group.py b/cobra/core/group.py index 1e9a6d1a9..914e151b8 100644 --- a/cobra/core/group.py +++ b/cobra/core/group.py @@ -15,8 +15,9 @@ class Group(Object): """ Manage groups via this implementation of the SBML group specification. - `Group` is a class for holding information regarding a pathways, subsystems, - or other custom groupings of objects within a cobra.Model object. + `Group` is a class for holding information regarding a pathways, + subsystems, or other custom groupings of objects within a cobra.Model + object. Parameters ---------- @@ -28,18 +29,18 @@ class Group(Object): A list object containing references to cobra.Model-associated objects that belong to the group. kind : {"collection", "classification", "partonomy"}, optional - The kind of group, as specified for the Groups feature in the SBML level - 3 package specification. Can be any of "classification", "partonomy", or - "collection". The default is "collection". Please consult the SBML level - 3 package specification to ensure you are using the proper value for - kind. In short, members of a "classification" group should have an - "is-a" relationship to the group (e.g. member is-a polar compound, or - member is-a transporter). Members of a "partonomy" group should have a - "part-of" relationship (e.g. member is part-of glycolysis). Members of a - "collection" group do not have an implied relationship between the - members, so use this value for kind when in doubt (e.g. member is a - gap-filled reaction, or member is involved in a disease phenotype). - + The kind of group, as specified for the Groups feature in the SBML + level 3 package specification. Can be any of "classification", + "partonomy", or "collection". The default is "collection". + Please consult the SBML level 3 package specification to ensure you + are using the proper value for kind. In short, members of a + "classification" group should have an "is-a" relationship to the group + (e.g. member is-a polar compound, or member is-a transporter). + Members of a "partonomy" group should have a "part-of" relationship + (e.g. member is part-of glycolysis). Members of a "collection" group + do not have an implied relationship between the members, so use this + value for kind when in doubt (e.g. member is a gap-filled reaction, + or member is involved in a disease phenotype). """ KIND_TYPES = ("collection", "classification", "partonomy") diff --git a/cobra/io/__init__.py b/cobra/io/__init__.py index 0837635ce..ca889ceda 100644 --- a/cobra/io/__init__.py +++ b/cobra/io/__init__.py @@ -5,5 +5,6 @@ from cobra.io.dict import model_from_dict, model_to_dict from cobra.io.json import from_json, load_json_model, save_json_model, to_json from cobra.io.mat import load_matlab_model, save_matlab_model -from cobra.io.sbml import read_sbml_model, write_sbml_model, validate_sbml_model +from cobra.io.sbml import read_sbml_model, write_sbml_model, \ + validate_sbml_model from cobra.io.yaml import from_yaml, load_yaml_model, save_yaml_model, to_yaml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f4d3d0e9d..302023a50 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -206,8 +206,8 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): except Exception: LOGGER.error(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. Most likely the SBML " - "model is not valid. Please check that your model is valid using " + "Something went wrong reading the SBML model. Most likely the SBML" + " model is not valid. Please check that your model is valid using " "the `cobra.io.sbml.validate_sbml_model` function or via the " "online validator at http://sbml.org/validator .\n" "\t`(model, errors) = validate_sbml_model(filename)`" @@ -248,8 +248,8 @@ def _get_doc_from_filename(filename): # file handle doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: - raise CobraSBMLError("Input type '%s' for 'filename' is not supported. " - "Provide a path, SBML str, " + raise CobraSBMLError("Input type '%s' for 'filename' is not supported." + " Provide a path, SBML str, " "or file handle.", type(filename)) return doc @@ -587,11 +587,13 @@ def process_association(ass): gpr = '' if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION in" - "the notes element is " - "discouraged, use fbc:gpr instead: %s", reaction) + LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION " + "in the notes element is discouraged, use " + "fbc:gpr instead: %s", reaction) if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) + gpr = " ".join( + f_replace[F_GENE](t) for t in gpr.split(' ') + ) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -879,7 +881,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): value=float("Inf"), sbo=SBO_FLUX_BOUND) # Compartments - # FIXME: use first class compartment model (and write notes and annotations) + # FIXME: use first class compartment model (and write notes & annotations) # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): compartment = model.createCompartment() # type: libsbml.Compartment @@ -949,7 +951,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): _sbase_notes_dict(reaction, cobra_reaction.notes) # stoichiometry - for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): + for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): # noqa: E501 sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) @@ -1134,7 +1136,7 @@ def _check(value, message): return else: LOGGER.error('Error encountered trying to <' + message + '>.') - LOGGER.error('LibSBML returned error code {}: {}'.format(str(value), + LOGGER.error('LibSBML error code {}: {}'.format(str(value), libsbml.OperationReturnValue_toString(value).strip())) else: return From 79404dd59e821244b18331078a75e15e5c7d3b8d Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:52:47 +0100 Subject: [PATCH 078/166] fixing order of imports for isort --- cobra/io/sbml.py | 17 +++++++++-------- cobra/test/test_io/test_sbml.py | 11 ++++------- 2 files changed, 13 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 302023a50..16875ab34 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -29,23 +29,24 @@ from __future__ import absolute_import +import datetime +import logging import os import re import traceback -import logging -from warnings import catch_warnings, simplefilter -from six import string_types, iteritems + from collections import defaultdict, namedtuple from copy import deepcopy -import datetime -import libsbml +from sys import platform +from warnings import catch_warnings, simplefilter +from six import string_types, iteritems import cobra +import libsbml + from cobra.core import Gene, Metabolite, Model, Reaction, Group -from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula - -from sys import platform +from cobra.util.solver import set_objective, linear_reaction_coefficients class CobraSBMLError(Exception): diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 767fbee4b..22f7fdc30 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -5,21 +5,18 @@ from __future__ import absolute_import +from collections import namedtuple from os import unlink from os.path import join, split from pickle import load from tempfile import gettempdir -from collections import namedtuple - import pytest -from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model + from cobra import Model +from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model -try: - import libsbml -except ImportError: - libsbml = None +import libsbml try: import jsonschema From 0dd352620f52f342ae3c2e350fd591372776074c Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:57:18 +0100 Subject: [PATCH 079/166] fixing imports for isort --- cobra/core/model.py | 13 ++++++------- cobra/test/test_core/test_model.py | 2 +- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/cobra/core/model.py b/cobra/core/model.py index 19df7ca09..feacbb7dd 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -14,23 +14,22 @@ from six import iteritems, string_types from cobra.core.configuration import Configuration -from cobra.exceptions import SolverNotFound from cobra.core.dictlist import DictList -from cobra.core.object import Object -from cobra.core.reaction import Reaction -from cobra.core.metabolite import Metabolite from cobra.core.gene import Gene from cobra.core.group import Group +from cobra.core.metabolite import Metabolite +from cobra.core.object import Object +from cobra.core.reaction import Reaction + from cobra.core.solution import get_solution from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) from cobra.util.context import HistoryManager, get_context, resettable from cobra.util.solver import ( - interface_to_str, set_objective, solvers, - add_cons_vars_to_problem, remove_cons_vars_from_problem, assert_optimal) + add_cons_vars_to_problem, assert_optimal, interface_to_str, + remove_cons_vars_from_problem, set_objective, solvers) from cobra.util.util import AutoVivification, format_long_string -from cobra.medium import find_boundary_types LOGGER = logging.getLogger(__name__) CONFIGURATION = Configuration() diff --git a/cobra/test/test_core/test_model.py b/cobra/test/test_core/test_model.py index 1f798fa5b..9d95f425a 100644 --- a/cobra/test/test_core/test_model.py +++ b/cobra/test/test_core/test_model.py @@ -15,7 +15,7 @@ from optlang.symbolics import Zero import cobra.util.solver as su -from cobra.core import Metabolite, Model, Reaction, Group +from cobra.core import Group, Metabolite, Model, Reaction from cobra.exceptions import OptimizationError from cobra.util.solver import SolverNotFound, set_objective, solvers From 2e7b69094aca298493d724f7d771c525a4a4100e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 12:40:17 +0100 Subject: [PATCH 080/166] Test cases implemented --- cobra/io/sbmlnew.py | 32 +++++++ cobra/test/test_io_sbmlnew.py | 165 ++++++++++++++++++++++++++++++++++ setup.py | 2 + 3 files changed, 199 insertions(+) create mode 100644 cobra/io/sbmlnew.py create mode 100644 cobra/test/test_io_sbmlnew.py diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py new file mode 100644 index 000000000..8bcf06372 --- /dev/null +++ b/cobra/io/sbmlnew.py @@ -0,0 +1,32 @@ +""" +SBML import and export using libsbml. +""" +import warnings + +def read_sbml_model(path): + """ Reads model from given path. + + :param path: + :return: + """ + + return None + + +def write_sbml_model(path, legacy=True): + """ Reads model from given path. + + :param path: + :param legacy: write legacy format + :return: + """ + return None + + +def validate_sbml_model(path): + """ Validate given SBML model. + + :param path: + :return: + """ + assert 0 == 1 \ No newline at end of file diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py new file mode 100644 index 000000000..d9ae6930e --- /dev/null +++ b/cobra/test/test_io_sbmlnew.py @@ -0,0 +1,165 @@ +# -*- coding: utf-8 -*- +""" +Testing SBML functionality based on libsbml. +""" + +from __future__ import absolute_import + + +from os import unlink +from os.path import join, split +from pickle import load +from tempfile import gettempdir +from collections import namedtuple +from functools import partial +from warnings import warn +from six import iteritems + + +import pytest +from cobra.io import sbmlnew + +try: + import libsbml +except ImportError: + libsbml = None + +try: + import jsonschema +except ImportError: + jsonschema = None + +# ---------------------------------- +# Definition of SBML files to test +# ---------------------------------- +IOTrial = namedtuple('IOTrial', + ['name', 'reference_file', 'test_file', 'read_function', + 'write_function', 'validation_function']) +trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, + sbmlnew.validate_sbml_model), + IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + + # support for legacy models + # IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + # sbmlnew.read_sbml_model, + # partial(sbmlnew.write_sbml_model, legacy=True), None), + # IOTrial('cobra', 'mini.pickle', 'mini_cobra.xml', + # sbmlnew.read_sbml_model, + # partial(sbmlnew.write_sbml_model, legacy=True), None), + ] +trial_names = [node.name for node in trials] + + +@pytest.mark.parametrize("trial", trials) +def test_validate(trial, data_directory): + """ Test validation function. """ + if trial.validation_function is None: + pytest.skip('not implemented') + test_file = join(data_directory, trial.test_file) + trial.validation_function(test_file) + + +class TestCobraIO: + """ Tests the read and write functions. """ + + @classmethod + def compare_models(cls, name, model1, model2): + assert len(model1.reactions) == len(model2.reactions) + assert len(model1.metabolites) == len(model2.metabolites) + assert model1.objective.direction == model2.objective.direction + for attr in ("id", "name", "lower_bound", "upper_bound", + "objective_coefficient", "gene_reaction_rule"): + assert getattr(model1.reactions[0], attr) == getattr( + model2.reactions[0], attr) + assert getattr(model1.reactions[5], attr) == getattr( + model2.reactions[5], attr) + assert getattr(model1.reactions[-1], attr) == getattr( + model2.reactions[-1], attr) + for attr in ("id", "name", "compartment", "formula", "charge"): + assert getattr(model1.metabolites[0], attr) == getattr( + model2.metabolites[0], attr) + assert getattr(model1.metabolites[5], attr) == getattr( + model2.metabolites[5], attr) + assert getattr(model1.metabolites[-1], attr) == getattr( + model2.metabolites[-1], attr) + assert len(model1.reactions[0].metabolites) == len( + model2.reactions[0].metabolites) + assert len(model1.reactions[8].metabolites) == len( + model2.reactions[8].metabolites) + assert len(model1.reactions[-1].metabolites) == len( + model2.reactions[-1].metabolites) + assert len(model1.genes) == len(model2.genes) + # ensure they have the same solution max + solution1 = model1.optimize() + solution2 = model2.optimize() + assert abs(solution1.f - solution2.f) < 0.001 + # ensure the references are correct + assert model2.metabolites[0]._model is model2 + assert model2.reactions[0]._model is model2 + assert model2.genes[0]._model is model2 + + @classmethod + def extra_comparisons(cls, name, model1, model2): + assert model1.compartments == model2.compartments + assert dict(model1.metabolites[4].annotation) == dict( + model2.metabolites[4].annotation) + assert dict(model1.reactions[4].annotation) == dict( + model2.reactions[4].annotation) + assert dict(model1.genes[5].annotation) == dict( + model2.genes[5].annotation) + for attr in ("id", "name"): + assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], + attr) + assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], + attr) + assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], + attr) + + def test_read_1(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1']: + pytest.xfail('not supported') + self.compare_models(name, reference_model, test_model) + + def test_read_2(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, reference_model, test_model) + + def test_write_1(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'raven-mat']: + pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) + + def test_write_2(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, test_model, reread_model) + + +@pytest.fixture(scope="module", params=trials, ids=trial_names) +def io_trial(request, data_directory): + with open(join(data_directory, request.param.reference_file), + "rb") as infile: + reference_model = load(infile) + test_model = request.param.read_function(join(data_directory, + request.param.test_file)) + test_output_filename = join(gettempdir(), + split(request.param.test_file)[-1]) + # test writing the model within a context with a non-empty stack + with test_model: + test_model.objective = test_model.objective + request.param.write_function(test_model, test_output_filename) + reread_model = request.param.read_function(test_output_filename) + unlink(test_output_filename) + return request.param.name, reference_model, test_model, reread_model + + + diff --git a/setup.py b/setup.py index 0a2e14253..84071ff97 100644 --- a/setup.py +++ b/setup.py @@ -35,6 +35,7 @@ except IOError: setup_kwargs["long_description"] = '' + if __name__ == "__main__": setup( name="cobra", @@ -51,6 +52,7 @@ "optlang>=1.4.2", "tabulate", "depinfo" + "python-libsbml-experimental>=5.17.2", ], tests_require=[ "jsonschema > 2.5", From 63750d41dedb39617af34b2c37d3295340d52243 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 14:58:13 +0100 Subject: [PATCH 081/166] genes parsed --- .gitignore | 3 + cobra/io/sbmlnew.py | 237 +++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 236 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index e5127bc12..7325dfc53 100644 --- a/.gitignore +++ b/.gitignore @@ -96,3 +96,6 @@ venv/ .benchmarks/ glpk-4.* /.testmondata + +# oven +cobra/oven/ \ No newline at end of file diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 8bcf06372..360c30529 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,18 +1,247 @@ """ SBML import and export using libsbml. """ -import warnings +from __future__ import absolute_import -def read_sbml_model(path): - """ Reads model from given path. +import tempfile +from warnings import warn +from six import string_types - :param path: +import libsbml +from cobra.core import Gene, Metabolite, Model, Reaction + + +''' +try: + from optlang.symbolics import Basic +except ImportError: + class Basic: + pass +''' + + +class CobraSBMLError(Exception): + pass + + +def read_sbml_model(filename): + """ Reads model from given filename. + + :param filename: path to SBML file or SBML string :return: """ + # FIXME: support file handles + # libsbml needs a file string, so write to temp file if a file handle + ''' + if hasattr(filename, "read"): + with tempfile.NamedTemporaryFile(suffix=".xml", delete=False) as outfile: + xmlfile.write(outfile, encoding="UTF-8") + filename = outfile.name + ''' + + try: + + doc = libsbml.readSBML(filename) # type: libsbml.SBMLDocument + + return _parse_sbml_into_model(doc) + + except Exception: + raise CobraSBMLError( + "Something went wrong reading the model. You can get a detailed " + "report using the `cobra.io.sbml3.validate_sbml_model` function " + "or using the online validator at http://sbml.org/validator") + return None +def _get_required_attrib(sbase, attribute): + value = getattr(sbase, attribute, None) + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % tag.get("name") + raise CobraSBMLError(msg) + return value + +def annotate_cobra_from_sbase(cobj, sbase): + + # TODO: implement + pass + + + +# clip ids +# TODO: clip(met, "M_") +# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} +# replace ids +# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + + +def _parse_sbml_into_model(doc): + """ + + :param doc: libsbml.SBMLDocument + :return: cobrapy model + """ + # SBML model + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + model = doc.getModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + + if not model_fbc: + warn("Model does not contain FBC information.") + else: + if not model_fbc.isSetStrict(): + warn('Loading SBML model without fbc:strict="true"') + + # Model + cmodel = Model(model.id) + cmodel.name = model.name + + # Compartments + cmodel.compartments = {c.id: c.name for c in model.compartments} + + # Species + boundary_ids = set() + for s in model.species: # type: libsbml.Species + sid = _get_required_attrib(s, "id") + met = Metabolite(sid) + met.name = s.name + met.compartment = s.compartment + s_fbc = s.getPlugin("fbc") + if s_fbc: + met.charge = s_fbc.getCharge() + met.formula = s_fbc.getChemicalFormula() + + # Detect boundary metabolites - In case they have been mistakenly + # added. They should not actually appear in a model + if s.getBoundaryCondition() is True: + boundary_ids.add(s.id) + + annotate_cobra_from_sbase(met, s) + + cmodel.add_metabolites([met]) + + # Genes + for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + gene = Gene(gp.id) + gene.name = gp.name + if gene.name is None: + gene.name = gp.get + annotate_cobra_from_sbase(gene, gp) + cmodel.genes.append(gene) + + + def process_gpr(sub_xml): + """recursively convert gpr xml to a gpr string""" + if sub_xml.tag == OR_TAG: + return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) + + + # Reactions + reactions = [] + for r in model.reactions: # type: libsbml.Reaction + rid = _get_required_attrib(r, "id") + reaction = Reaction(rid) + reaction.name = r.name + annotate_cobra_from_sbml(reaction, sbml_reaction) + + # set bounds + lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) + ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) + try: + reaction.upper_bound = bounds[ub_id] + reaction.lower_bound = bounds[lb_id] + except KeyError as e: + raise CobraSBMLError("No constant bound with id '%s'" % str(e)) + + + + reactions.append(reaction) + + stoichiometry = defaultdict(lambda: 0) + for species_reference in sbml_reaction.findall( + ns("sbml:listOfReactants/sbml:speciesReference")): + met_name = clip(species_reference.get("species"), "M_") + stoichiometry[met_name] -= \ + number(species_reference.get("stoichiometry")) + for species_reference in sbml_reaction.findall( + ns("sbml:listOfProducts/sbml:speciesReference")): + met_name = clip(species_reference.get("species"), "M_") + stoichiometry[met_name] += \ + get_attrib(species_reference, "stoichiometry", + type=number, require=True) + # needs to have keys of metabolite objects, not ids + object_stoichiometry = {} + for met_id in stoichiometry: + if met_id in boundary_metabolites: + warn("Boundary metabolite '%s' used in reaction '%s'" % + (met_id, reaction.id)) + continue + try: + metabolite = model.metabolites.get_by_id(met_id) + except KeyError: + warn("ignoring unknown metabolite '%s' in reaction %s" % + (met_id, reaction.id)) + continue + object_stoichiometry[metabolite] = stoichiometry[met_id] + reaction.add_metabolites(object_stoichiometry) + # set gene reaction rule + gpr_xml = sbml_reaction.find(GPR_TAG) + if gpr_xml is not None and len(gpr_xml) != 1: + warn("ignoring invalid geneAssociation for " + repr(reaction)) + gpr_xml = None + gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' + # remove outside parenthesis, if any + if gpr.startswith("(") and gpr.endswith(")"): + gpr = gpr[1:-1].strip() + gpr = gpr.replace(SBML_DOT, ".") + reaction.gene_reaction_rule = gpr + try: + model.add_reactions(reactions) + except ValueError as e: + warn(str(e)) + + # objective coefficients are handled after all reactions are added + obj_list = xml_model.find(ns("fbc:listOfObjectives")) + if obj_list is None: + warn("listOfObjectives element not found") + return model + target_objective_id = get_attrib(obj_list, "fbc:activeObjective") + target_objective = obj_list.find( + ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) + obj_direction_long = get_attrib(target_objective, "fbc:type") + obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] + + obj_query = OBJECTIVES_XPATH % target_objective_id + coefficients = {} + for sbml_objective in obj_list.findall(obj_query): + rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") + try: + objective_reaction = model.reactions.get_by_id(rxn_id) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) + try: + coefficients[objective_reaction] = get_attrib( + sbml_objective, "fbc:coefficient", type=number) + except ValueError as e: + warn(str(e)) + set_objective(model, coefficients) + model.solver.objective.direction = obj_direction + return model + + def write_sbml_model(path, legacy=True): """ Reads model from given path. From 0eb097659f26698a614ed26d6b3b581de03523f5 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 15:58:01 +0100 Subject: [PATCH 082/166] objectives and flux bounds reader --- cobra/io/sbmlnew.py | 204 ++++++++++++++++++++++++-------------------- 1 file changed, 110 insertions(+), 94 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 360c30529..7ce20ca3c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,19 +6,14 @@ import tempfile from warnings import warn from six import string_types +from collections import defaultdict import libsbml from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.util.solver import set_objective - -''' -try: - from optlang.symbolics import Basic -except ImportError: - class Basic: - pass -''' - +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} class CobraSBMLError(Exception): pass @@ -55,25 +50,6 @@ def read_sbml_model(filename): return None -def _get_required_attrib(sbase, attribute): - value = getattr(sbase, attribute, None) - if value is None: - msg = "required attribute '%s' not found in '%s'" % \ - (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % tag.get("name") - raise CobraSBMLError(msg) - return value - -def annotate_cobra_from_sbase(cobj, sbase): - - # TODO: implement - pass - - - # clip ids # TODO: clip(met, "M_") # clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} @@ -81,10 +57,11 @@ def annotate_cobra_from_sbase(cobj, sbase): # get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") -def _parse_sbml_into_model(doc): +def _parse_sbml_into_model(doc, number=float): """ :param doc: libsbml.SBMLDocument + 'param number: data type of stoichiometry :return: cobrapy model """ # SBML model @@ -108,7 +85,7 @@ def _parse_sbml_into_model(doc): # Species boundary_ids = set() for s in model.species: # type: libsbml.Species - sid = _get_required_attrib(s, "id") + sid = _check_required(s, s.id, "id") met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -135,69 +112,82 @@ def _parse_sbml_into_model(doc): annotate_cobra_from_sbase(gene, gp) cmodel.genes.append(gene) - - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - # Reactions reactions = [] for r in model.reactions: # type: libsbml.Reaction - rid = _get_required_attrib(r, "id") + rid = _check_required(r, r.id, "id") reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbml(reaction, sbml_reaction) + annotate_cobra_from_sbase(r, reaction) # set bounds - lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) - ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) - try: - reaction.upper_bound = bounds[ub_id] - reaction.lower_bound = bounds[lb_id] - except KeyError as e: - raise CobraSBMLError("No constant bound with id '%s'" % str(e)) - - + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + if r_fbc is None: + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + else: + # FIXME: remove code duplication in this section + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") + p_lb = model.getParameter(lb_id) + p_ub = model.getParameter(ub_id) + + if p_lb.constant and (p_lb.value is not None): + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_lb, r)) + + if p_ub.constant and (p_ub.value is not None): + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) + bounds.append(p.value) reactions.append(reaction) + # parse equation stoichiometry = defaultdict(lambda: 0) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfReactants/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] -= \ - number(species_reference.get("stoichiometry")) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfProducts/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] += \ - get_attrib(species_reference, "stoichiometry", - type=number, require=True) + for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + # FIXME: clip + stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + + for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: - if met_id in boundary_metabolites: + if met_id in boundary_ids: warn("Boundary metabolite '%s' used in reaction '%s'" % (met_id, reaction.id)) continue try: - metabolite = model.metabolites.get_by_id(met_id) + metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: warn("ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) + # set gene reaction rule + # TODO + ''' + def process_gpr(sub_xml): + """recursively convert gpr xml to a gpr string""" + if sub_xml.tag == OR_TAG: + return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) + ''' + + ''' gpr_xml = sbml_reaction.find(GPR_TAG) if gpr_xml is not None and len(gpr_xml) != 1: warn("ignoring invalid geneAssociation for " + repr(reaction)) @@ -208,38 +198,64 @@ def process_gpr(sub_xml): gpr = gpr[1:-1].strip() gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr + ''' + try: - model.add_reactions(reactions) + cmodel.add_reactions(reactions) except ValueError as e: warn(str(e)) - # objective coefficients are handled after all reactions are added - obj_list = xml_model.find(ns("fbc:listOfObjectives")) + # Objective + obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: warn("listOfObjectives element not found") - return model - target_objective_id = get_attrib(obj_list, "fbc:activeObjective") - target_objective = obj_list.find( - ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) - obj_direction_long = get_attrib(target_objective, "fbc:type") - obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] - - obj_query = OBJECTIVES_XPATH % target_objective_id - coefficients = {} - for sbml_objective in obj_list.findall(obj_query): - rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") - try: - objective_reaction = model.reactions.get_by_id(rxn_id) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) - try: - coefficients[objective_reaction] = get_attrib( - sbml_objective, "fbc:coefficient", type=number) - except ValueError as e: - warn(str(e)) - set_objective(model, coefficients) - model.solver.objective.direction = obj_direction - return model + else: + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + coefficients = {} + + for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + # FIXME: clip id + rid = flux_obj.getReaction() + try: + objective_reaction = cmodel.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rid) + try: + coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + except ValueError as e: + warn(str(e)) + set_objective(cmodel, coefficients) + cmodel.solver.objective.direction = obj_direction + + return cmodel + + +def _check_required(sbase, value, attribute): + """ Get required attribute from the SBase. + + :param sbase: + :param attribute: + :return: + """ + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % sbase.get("name") + raise CobraSBMLError(msg) + return value + + +def annotate_cobra_from_sbase(cobj, sbase): + + # TODO: implement + pass + def write_sbml_model(path, legacy=True): From a153ee440e5cf240e5bc9996d2fc5f6268fe965b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 16:17:25 +0100 Subject: [PATCH 083/166] annotations parsed --- cobra/io/sbmlnew.py | 42 +++++++++++++++++++++++++++++++++++++++--- 1 file changed, 39 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 7ce20ca3c..5afec9778 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -118,7 +118,7 @@ def _parse_sbml_into_model(doc, number=float): rid = _check_required(r, r.id, "id") reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbase(r, reaction) + annotate_cobra_from_sbase(reaction, r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin @@ -252,10 +252,46 @@ def _check_required(sbase, value, attribute): def annotate_cobra_from_sbase(cobj, sbase): + """ Read annotations from SBase into dictionary. - # TODO: implement - pass + :param cobj: + :param sbase: + :return: + """ + annotation = cobj.annotation + + # SBO term + if sbase.isSetSBOTerm(): + annotation["SBO"] = sbase.getSBOTerm() + + # RDF annotation + cvterms = sbase.getCVTerms() + if cvterms is None: + return + + for cvterm in cvterms: # type: libsbml.CVTerm + # FIXME: currently only the terms, but not the qualifier + # are stored (only subset of identifiers.org parsed) + for k in range(cvterm.getNumResources()): + uri = cvterm.getResourceURI(k) + if not uri.startswith("http://identifiers.org/"): + warn("%s does not start with http://identifiers.org/" % uri) + continue + try: + provider, identifier = uri[23:].split("/", 1) + except ValueError: + warn("%s does not conform to http://identifiers.org/provider/id" + % uri) + continue + + # handle multiple by same provider (create list) + if provider in annotation: + if isinstance(annotation[provider], string_types): + annotation[provider] = [annotation[provider]] + annotation[provider].append(identifier) + else: + annotation[provider] = identifier def write_sbml_model(path, legacy=True): From 6cec2d505d79f057da476adc58d6e152cb0c8231 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 17:07:35 +0100 Subject: [PATCH 084/166] first work on GPAs --- cobra/io/sbmlnew.py | 60 +++++++++++++++++++++++++++++++++++---------- 1 file changed, 47 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 5afec9778..45c395344 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,5 +1,14 @@ """ SBML import and export using libsbml. + + +TODO: converters +- COBRA to FBCV2 +- FBCV2 to COBRA +- FBCV1 to FBCV2 + +- SBMLIdConverter + """ from __future__ import absolute_import @@ -171,7 +180,8 @@ def _parse_sbml_into_model(doc, number=float): object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # set gene reaction rule + + # GPR rules # TODO ''' def process_gpr(sub_xml): @@ -185,25 +195,49 @@ def process_gpr(sub_xml): return clip(gene_id, "G_") else: raise Exception("unsupported tag " + sub_xml.tag) - ''' + + def process_association(association): + """ Recursively convert gpr xml to a gpr string. """ + type_code = association.getTypeCode() + if association.isFbcOr(): + association.get + + return "( " + ' or '.join(process_gpa(i) for i in gpa.getCh) + " )" + elif sub_xml.tag == AND_TAG: + return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" + elif sub_xml.tag == GENEREF_TAG: + gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) + return clip(gene_id, "G_") + else: + raise Exception("unsupported tag " + sub_xml.tag) ''' - gpr_xml = sbml_reaction.find(GPR_TAG) - if gpr_xml is not None and len(gpr_xml) != 1: - warn("ignoring invalid geneAssociation for " + repr(reaction)) - gpr_xml = None - gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' + gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation + print(gpa) + + association = None + if gpa is not None: + association = gpa.getAssociation() # type: libsbml.FbcAssociation + print(association) + print(association.getListOfAllElements()) + print(gpa.) + print(association.getListOfFbcAssociations()) + + + + # gpr = process_association(association) if association is not None else '' + # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - gpr = gpr.replace(SBML_DOT, ".") + + # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr - ''' - try: - cmodel.add_reactions(reactions) - except ValueError as e: - warn(str(e)) + try: + cmodel.add_reactions(reactions) + except ValueError as e: + warn(str(e)) # Objective obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives From 1d0941ab4c19125d2eafded7266b67a1a4f0850d Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 22 Mar 2018 19:28:25 +0100 Subject: [PATCH 085/166] small changes --- cobra/io/sbmlnew.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 45c395344..14445789d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -220,12 +220,11 @@ def process_association(association): association = gpa.getAssociation() # type: libsbml.FbcAssociation print(association) print(association.getListOfAllElements()) - print(gpa.) - print(association.getListOfFbcAssociations()) # gpr = process_association(association) if association is not None else '' + gpr = '' # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): From b95e2c2283d541b1cfcc61020d0e7190207324bc Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 11:40:43 +0100 Subject: [PATCH 086/166] starting writing sbml --- cobra/io/sbmlnew.py | 350 +++++++++++++++++++++++++++++++++++++++----- 1 file changed, 310 insertions(+), 40 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 14445789d..0e6c39f9d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -10,45 +10,101 @@ - SBMLIdConverter """ +# ------------------------------- +# TODO +# ------------------------------ +# [1] Replacing/Changing of identifiers between SBML and cobra formats +# clip ids +# clip(met, "M_") +# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} +# replace ids +# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + +# [2] Legacy format and COBRA format support +# [3] Conversion of FBCv1 to FBCv2 + + from __future__ import absolute_import -import tempfile +import os from warnings import warn from six import string_types -from collections import defaultdict +from collections import defaultdict, namedtuple import libsbml from cobra.core import Gene, Metabolite, Model, Reaction from cobra.util.solver import set_objective +try: + from lxml.etree import ( + parse, Element, SubElement, ElementTree, register_namespace, + ParseError, XPath) + + _with_lxml = True +except ImportError: + _with_lxml = False + + LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} +LOWER_BOUND = -1000 +UPPER_BOUND = 1000 +LOWER_BOUND_ID = "cobra_default_lb" +UPPER_BOUND_ID = "cobra_default_ub" +ZERO_BOUND_ID = "cobra_0_bound" + +Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) +UNITS_FLUX = ("mmol_per_gDW_per_hr", + [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), + Unit(kind='gram', scale=0, multiplier=1, exponent=-1), + Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] + ) + + class CobraSBMLError(Exception): + """ SBML error class. """ pass def read_sbml_model(filename): """ Reads model from given filename. + If the given filename ends with the suffix ''.gz'' (for example, + ''myfile.xml.gz'),' the file is assumed to be compressed in gzip + format and will be automatically decompressed upon reading. Similarly, + if the given filename ends with ''.zip'' or ''.bz2',' the file is + assumed to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be read uncompressed. Note that + if the file is in zip format but the archive contains more than one + file, only the first file in the archive will be read and the rest + ignored. + + To read a gzip/zip file, libSBML needs to be configured and linked + with the zlib library at compile time. It also needs to be linked + with the bzip2 library to read files in bzip2 format. (Both of these + are the default configurations for libSBML.) + :param filename: path to SBML file or SBML string + :param validate: validate the file on reading (additional overhead) :return: """ - - # FIXME: support file handles - # libsbml needs a file string, so write to temp file if a file handle - ''' - if hasattr(filename, "read"): - with tempfile.NamedTemporaryFile(suffix=".xml", delete=False) as outfile: - xmlfile.write(outfile, encoding="UTF-8") - filename = outfile.name - ''' - try: + if os.path.exists(filename): + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + elif isinstance(filename, string_types): + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError( + "Input format is not supported." + ) + # FIXME: check SBML parser errors - doc = libsbml.readSBML(filename) # type: libsbml.SBMLDocument - - return _parse_sbml_into_model(doc) + return _sbml_to_model(doc) except Exception: raise CobraSBMLError( @@ -56,18 +112,44 @@ def read_sbml_model(filename): "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") - return None +def write_sbml_model(cobra_model, filename, **kwargs): + """ Writes cobra model to filename. + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + :param cobra_model: + :param filename: + :param use_fbc_package: + :param kwargs: + :return: + """ -# clip ids -# TODO: clip(met, "M_") -# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} -# replace ids -# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + # TODO: legacy SBML + # if not use_fbc_package: + # if libsbml is None: + # raise ImportError("libSBML required to write non-fbc models") + # write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) + # return + # create xml + doc = _model_to_sbml(cobra_model, **kwargs) + libsbml.writeSBMLToFile(doc, filename) -def _parse_sbml_into_model(doc, number=float): - """ + +def _sbml_to_model(doc, number=float): + """ Creates cobra model from SBMLDocument. :param doc: libsbml.SBMLDocument 'param number: data type of stoichiometry @@ -213,13 +295,13 @@ def process_association(association): raise Exception("unsupported tag " + sub_xml.tag) ''' gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - print(gpa) + # print(gpa) association = None if gpa is not None: association = gpa.getAssociation() # type: libsbml.FbcAssociation - print(association) - print(association.getListOfAllElements()) + # print(association) + # print(association.getListOfAllElements()) @@ -233,10 +315,10 @@ def process_association(association): # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr - try: - cmodel.add_reactions(reactions) - except ValueError as e: - warn(str(e)) + try: + cmodel.add_reactions(reactions) + except ValueError as e: + warn(str(e)) # Objective obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives @@ -266,6 +348,204 @@ def process_association(association): return cmodel + +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_FLUX_BOUND = "SBO:0000626" + + +def _model_to_sbml(cobra_model, units=True): + """ + + :param cobra_model: + :param units: boolean, if true the FLUX_UNITS are written + :return: + """ + sbmlns = libsbml.SBMLNamespaces(3, 1) + sbmlns.addPackageNamespace("fbc", 2) + + doc = libsbml.SBMLDocument(sbmlns) + doc.setPackageRequired("fbc", False) + doc.setSBOTerm(SBO_FBA_FRAMEWORK) + model = doc.createModel() + model_fbc = model.getPlugin("fbc") + model_fbc.setStrict(True) + + # model + model.setId('{}_fba'.format(model_id)) + model.setName('{} (FBA)'.format(model_id)) + model.setSBOTerm(comp.SBO_FLUX_BALANCE_FRAMEWORK) + return doc + + + xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", + sboTerm="SBO:0000624") + set_attrib(xml, "fbc:required", "false") + xml_model = SubElement(xml, "model") + set_attrib(xml_model, "fbc:strict", "true") + if cobra_model.id is not None: + xml_model.set("id", cobra_model.id) + if cobra_model.name is not None: + xml_model.set("name", cobra_model.name) + + # if using units, add in mmol/gdw/hr + if units: + unit_def = SubElement( + SubElement(xml_model, "listOfUnitDefinitions"), + "unitDefinition", id="mmol_per_gDW_per_hr") + list_of_units = SubElement(unit_def, "listOfUnits") + SubElement(list_of_units, "unit", kind="mole", scale="-3", + multiplier="1", exponent="1") + SubElement(list_of_units, "unit", kind="gram", scale="0", + multiplier="1", exponent="-1") + SubElement(list_of_units, "unit", kind="second", scale="0", + multiplier="3600", exponent="-1") + + # create the element for the flux objective + obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) + set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") + obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) + set_attrib(obj_list_tmp, "fbc:id", "obj") + set_attrib(obj_list_tmp, "fbc:type", + SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + flux_objectives_list = SubElement(obj_list_tmp, + ns("fbc:listOfFluxObjectives")) + + # create the element for the flux bound parameters + parameter_list = SubElement(xml_model, "listOfParameters") + param_attr = {"constant": "true"} + if units: + param_attr["units"] = "mmol_per_gDW_per_hr" + # the most common bounds are the minimum, maximum, and 0 + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = -1000 + max_value = 1000 + + SubElement(parameter_list, "parameter", value=strnum(min_value), + id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value=strnum(max_value), + id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value="0", + id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + + def create_bound(reaction, bound_type): + """returns the str id of the appropriate bound for the reaction + + The bound will also be created if necessary""" + value = getattr(reaction, bound_type) + if value == min_value: + return "cobra_default_lb" + elif value == 0: + return "cobra_0_bound" + elif value == max_value: + return "cobra_default_ub" + else: + param_id = "R_" + reaction.id + "_" + bound_type + SubElement(parameter_list, "parameter", id=param_id, + value=strnum(value), sboTerm="SBO:0000625", + **param_attr) + return param_id + + # add in compartments + compartments_list = SubElement(xml_model, "listOfCompartments") + compartments = cobra_model.compartments + for compartment, name in iteritems(compartments): + SubElement(compartments_list, "compartment", id=compartment, name=name, + constant="true") + + # add in metabolites + species_list = SubElement(xml_model, "listOfSpecies") + for met in cobra_model.metabolites: + species = SubElement(species_list, "species", + id="M_" + met.id, + # Useless required SBML parameters + constant="false", + boundaryCondition="false", + hasOnlySubstanceUnits="false") + set_attrib(species, "name", met.name) + annotate_sbml_from_cobra(species, met) + set_attrib(species, "compartment", met.compartment) + set_attrib(species, "fbc:charge", met.charge) + set_attrib(species, "fbc:chemicalFormula", met.formula) + + # add in genes + if len(cobra_model.genes) > 0: + genes_list = SubElement(xml_model, GENELIST_TAG) + for gene in cobra_model.genes: + gene_id = gene.id.replace(".", SBML_DOT) + sbml_gene = SubElement(genes_list, GENE_TAG) + set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) + name = gene.name + if name is None or len(name) == 0: + name = gene.id + set_attrib(sbml_gene, "fbc:label", gene_id) + set_attrib(sbml_gene, "fbc:name", name) + annotate_sbml_from_cobra(sbml_gene, gene) + + # add in reactions + reactions_list = SubElement(xml_model, "listOfReactions") + for reaction in cobra_model.reactions: + id = "R_" + reaction.id + sbml_reaction = SubElement( + reactions_list, "reaction", + id=id, + # Useless required SBML parameters + fast="false", + reversible=str(reaction.lower_bound < 0).lower()) + set_attrib(sbml_reaction, "name", reaction.name) + annotate_sbml_from_cobra(sbml_reaction, reaction) + # add in bounds + set_attrib(sbml_reaction, "fbc:upperFluxBound", + create_bound(reaction, "upper_bound")) + set_attrib(sbml_reaction, "fbc:lowerFluxBound", + create_bound(reaction, "lower_bound")) + + # objective coefficient + if reaction.objective_coefficient != 0: + objective = SubElement(flux_objectives_list, + ns("fbc:fluxObjective")) + set_attrib(objective, "fbc:reaction", id) + set_attrib(objective, "fbc:coefficient", + strnum(reaction.objective_coefficient)) + + # stoichiometry + reactants = {} + products = {} + for metabolite, stoichiomety in iteritems(reaction._metabolites): + met_id = "M_" + metabolite.id + if stoichiomety > 0: + products[met_id] = strnum(stoichiomety) + else: + reactants[met_id] = strnum(-stoichiomety) + if len(reactants) > 0: + reactant_list = SubElement(sbml_reaction, "listOfReactants") + for met_id, stoichiomety in sorted(iteritems(reactants)): + SubElement(reactant_list, "speciesReference", species=met_id, + stoichiometry=stoichiomety, constant="true") + if len(products) > 0: + product_list = SubElement(sbml_reaction, "listOfProducts") + for met_id, stoichiomety in sorted(iteritems(products)): + SubElement(product_list, "speciesReference", species=met_id, + stoichiometry=stoichiomety, constant="true") + + # gene reaction rule + gpr = reaction.gene_reaction_rule + if gpr is not None and len(gpr) > 0: + gpr = gpr.replace(".", SBML_DOT) + gpr_xml = SubElement(sbml_reaction, GPR_TAG) + try: + parsed, _ = parse_gpr(gpr) + construct_gpr_xml(gpr_xml, parsed.body) + except Exception as e: + print("failed on '%s' in %s" % + (reaction.gene_reaction_rule, repr(reaction))) + raise e + + return xml + + def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. @@ -327,16 +607,6 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier -def write_sbml_model(path, legacy=True): - """ Reads model from given path. - - :param path: - :param legacy: write legacy format - :return: - """ - return None - - def validate_sbml_model(path): """ Validate given SBML model. From 1b9ed5a73ba6288d0f51c719f5ffe798b58ff142 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 13:12:16 +0100 Subject: [PATCH 087/166] writing annotations --- cobra/io/sbmlnew.py | 294 +++++++++++++++++++++++++++++--------------- 1 file changed, 192 insertions(+), 102 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 0e6c39f9d..567f78253 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -20,6 +20,7 @@ # replace ids # get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") + # [2] Legacy format and COBRA format support # [3] Conversion of FBCv1 to FBCv2 @@ -28,7 +29,7 @@ import os from warnings import warn -from six import string_types +from six import string_types, iteritems from collections import defaultdict, namedtuple import libsbml @@ -48,18 +49,27 @@ LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + + +# ---------------------------------------------------------- +# Defaults for writing SBML +# ---------------------------------------------------------- LOWER_BOUND = -1000 UPPER_BOUND = 1000 LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_FLUX_BOUND = "SBO:0000626" + Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), Unit(kind='gram', scale=0, multiplier=1, exponent=-1), Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] ) +# ---------------------------------------------------------- class CobraSBMLError(Exception): @@ -116,6 +126,9 @@ def read_sbml_model(filename): def write_sbml_model(cobra_model, filename, **kwargs): """ Writes cobra model to filename. + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + If the given filename ends with the suffix ".gz" (for example, "myfile.xml.gz"), libSBML assumes the caller wants the file to be written compressed in gzip format. Similarly, if the given filename @@ -348,11 +361,6 @@ def process_association(association): return cmodel - -SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_FLUX_BOUND = "SBO:0000626" - - def _model_to_sbml(cobra_model, units=True): """ @@ -363,109 +371,48 @@ def _model_to_sbml(cobra_model, units=True): sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) - doc = libsbml.SBMLDocument(sbmlns) + doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) - model = doc.createModel() - model_fbc = model.getPlugin("fbc") + model = doc.createModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin model_fbc.setStrict(True) - # model - model.setId('{}_fba'.format(model_id)) - model.setName('{} (FBA)'.format(model_id)) - model.setSBOTerm(comp.SBO_FLUX_BALANCE_FRAMEWORK) - return doc - - - xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", - sboTerm="SBO:0000624") - set_attrib(xml, "fbc:required", "false") - xml_model = SubElement(xml, "model") - set_attrib(xml_model, "fbc:strict", "true") if cobra_model.id is not None: - xml_model.set("id", cobra_model.id) + model.set("id", cobra_model.id) if cobra_model.name is not None: - xml_model.set("name", cobra_model.name) + model.set("name", cobra_model.name) - # if using units, add in mmol/gdw/hr + # Units if units: - unit_def = SubElement( - SubElement(xml_model, "listOfUnitDefinitions"), - "unitDefinition", id="mmol_per_gDW_per_hr") - list_of_units = SubElement(unit_def, "listOfUnits") - SubElement(list_of_units, "unit", kind="mole", scale="-3", - multiplier="1", exponent="1") - SubElement(list_of_units, "unit", kind="gram", scale="0", - multiplier="1", exponent="-1") - SubElement(list_of_units, "unit", kind="second", scale="0", - multiplier="3600", exponent="-1") - - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = -1000 - max_value = 1000 - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + unit_def = model.createUnitDefinition() # type: libsbml.UnitDefinition + unit_def.setId(UNITS_FLUX[0]) + for u in UNITS_FLUX[1]: + unit = unit_def.createUnit() # type: libsbml.Unit + unit.setKind(u.kind) + unit.setExponent(u.exponent) + unit.setScale(u.scale) + unit.setMultiplier(u.multiplier) - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction + # Compartments + for cid, name in iteritems(cobra_model.compartments): + c = model.createCompartment() # type: libsbml.Compartment + c.setId(cid) + c.setName(name) + c.setConstant(True) - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id + # Species + for met in cobra_model.metabolites: - # add in compartments - compartments_list = SubElement(xml_model, "listOfCompartments") - compartments = cobra_model.compartments - for compartment, name in iteritems(compartments): - SubElement(compartments_list, "compartment", id=compartment, name=name, - constant="true") - # add in metabolites - species_list = SubElement(xml_model, "listOfSpecies") - for met in cobra_model.metabolites: - species = SubElement(species_list, "species", - id="M_" + met.id, - # Useless required SBML parameters - constant="false", - boundaryCondition="false", - hasOnlySubstanceUnits="false") - set_attrib(species, "name", met.name) + s = model.createSpecies() # type: libsbml.Species + s.setId(met.id) # FIXME: id replacement + s.setConstant(True) + s.setBoundaryCondition(True) + s.setHasOnlySubstanceUnits(False) + s.unsetName(met.name) annotate_sbml_from_cobra(species, met) + set_attrib(species, "compartment", met.compartment) set_attrib(species, "fbc:charge", met.charge) set_attrib(species, "fbc:chemicalFormula", met.formula) @@ -543,9 +490,62 @@ def create_bound(reaction, bound_type): (reaction.gene_reaction_rule, repr(reaction))) raise e + + ''' + # create the element for the flux objective + obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) + set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") + obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) + set_attrib(obj_list_tmp, "fbc:id", "obj") + set_attrib(obj_list_tmp, "fbc:type", + SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + flux_objectives_list = SubElement(obj_list_tmp, + ns("fbc:listOfFluxObjectives")) + + # create the element for the flux bound parameters + parameter_list = SubElement(xml_model, "listOfParameters") + param_attr = {"constant": "true"} + if units: + param_attr["units"] = "mmol_per_gDW_per_hr" + # the most common bounds are the minimum, maximum, and 0 + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = -1000 + max_value = 1000 + + SubElement(parameter_list, "parameter", value=strnum(min_value), + id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value=strnum(max_value), + id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) + SubElement(parameter_list, "parameter", value="0", + id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) + + def create_bound(reaction, bound_type): + """returns the str id of the appropriate bound for the reaction + + The bound will also be created if necessary""" + value = getattr(reaction, bound_type) + if value == min_value: + return "cobra_default_lb" + elif value == 0: + return "cobra_0_bound" + elif value == max_value: + return "cobra_default_ub" + else: + param_id = "R_" + reaction.id + "_" + bound_type + SubElement(parameter_list, "parameter", id=param_id, + value=strnum(value), sboTerm="SBO:0000625", + **param_attr) + return param_id + ''' + + return xml + def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. @@ -564,6 +564,48 @@ def _check_required(sbase, value, attribute): return value +# ---------------------- +# Annotations +# ---------------------- +# FIXME: currently only the terms, but not the qualifier are parsed +# FIXME: migration to https, both should be supported +# (better parsing of collection & id via regular expression) + +URL_IDENTIFIERS = "http://identifiers.org/" + +QualifierType = { + 0: "MODEL_QUALIFIER", + 1: "BIOLOGICAL_QUALIFIER", + 2: "UNKNOWN_QUALIFIER" +} + +ModelQualifierType = { + 0: "BQM_IS", + 1: "BQM_IS_DESCRIBED_BY", + 2: "BQM_IS_DERIVED_FROM", + 3: "BQM_IS_INSTANCE_OF", + 4: "BQM_HAS_INSTANCE", + 5: "BQM_UNKNOWN", +} + +BiologicalQualifierType = { + 0: "BQB_IS", + 1: "BQB_HAS_PART", + 2: "BQB_IS_PART_OF", + 3: "BQB_IS_VERSION_OF", + 4: "BQB_HAS_VERSION", + 5: "BQB_IS_HOMOLOG_TO", + 6: "BQB_IS_DESCRIBED_BY", + 7: "BQB_IS_ENCODED_BY", + 8: "BQB_ENCODES", + 9: "BQB_OCCURS_IN", + 10: "BQB_HAS_PROPERTY", + 11: "BQB_IS_PROPERTY_OF", + 12: "BQB_HAS_TAXON", + 13: "BQB_UNKNOWN", +} + + def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -578,23 +620,20 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation["SBO"] = sbase.getSBOTerm() # RDF annotation - cvterms = sbase.getCVTerms() if cvterms is None: return for cvterm in cvterms: # type: libsbml.CVTerm - # FIXME: currently only the terms, but not the qualifier - # are stored (only subset of identifiers.org parsed) for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - if not uri.startswith("http://identifiers.org/"): - warn("%s does not start with http://identifiers.org/" % uri) + if not uri.startswith(URL_IDENTIFIERS): + warn("%s does not start with %s" % (uri, URL_IDENTIFIERS)) continue try: provider, identifier = uri[23:].split("/", 1) except ValueError: - warn("%s does not conform to http://identifiers.org/provider/id" + warn("%s does not conform to http://identifiers.org/collection/id" % uri) continue @@ -607,6 +646,57 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier +def annotate_sbase_from_cobra(sbase, cobj): + """ Set cobra annotations on SBase into. + + :param sbase: + :param cobj: cobra object + + :return: + """ + if len(cobj.annotation) == 0: + return + + sbase.setMetaId("meta_{}".format(sbase.id)) + for provider, identifiers in sorted(iteritems(cobj.annotation)): + if provider == "SBO": + sbase.setSBOTerm(identifiers) + else: + if isinstance(identifiers, string_types): + identifiers = (identifiers,) + + for identifier in identifiers: + _add_cv_to_sbase(sbase, qualifier="BQB_IS", + resource="%s/%s/%s" % (URL_IDENTIFIERS, provider, identifier)) + + +def _add_cv_to_sbase(sbase, qualifier, resource): + """ Adds RDF information to given element. + + :param sbase: + :param qualifier: + :param resource: + :return: + """ + cv = libsbml.CVTerm() + + # set correct type of qualifier + if qualifier.startswith('BQB'): + cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) + cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) + elif qualifier.startswith('BQM'): + cv.setQualifierType(libsbml.MODEL_QUALIFIER) + cv.setModelQualifierType(libsbml.__dict__.get(qualifier)) + else: + raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) + + cv.addResource(resource) + success = sbase.addCVTerm(cv) + + if success != 0: + warn("CV could not be written: " + libsbml.OperationReturnValue_toString(success)) + + def validate_sbml_model(path): """ Validate given SBML model. From 67212c9623b9566897940bb9b78cb81366fa2cfe Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 15:37:03 +0100 Subject: [PATCH 088/166] writing bounds --- cobra/io/sbmlnew.py | 174 +++++++++++++++++++++++--------------------- 1 file changed, 90 insertions(+), 84 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 567f78253..0d9aad3d8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -61,7 +61,8 @@ ZERO_BOUND_ID = "cobra_0_bound" SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_FLUX_BOUND = "SBO:0000626" +SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" +SBO_FLUX_BOUND = "SBO:0000625" Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", @@ -394,6 +395,51 @@ def _model_to_sbml(cobra_model, units=True): unit.setScale(u.scale) unit.setMultiplier(u.multiplier) + # Flux bounds + def _create_bound(model, reaction, bound_type): + """ Creates bound parameter. + + :param model: SBML model + :param reaction: cobra reaction + :param bound_type: + :return: parameter id of bound + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + pid = reaction.id + "_" + bound_type # FIXME: R_ prefix + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) + return pid + + def _create_parameter(model, pid, value, sbo=None, constant=True): + """ Create parameter in SBML model. """ + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(UNITS_FLUX) + + # minimum and maximum from model + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = LOWER_BOUND + max_value = UPPER_BOUND + + _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) + _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) + _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND, units = units) + # Compartments for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment @@ -403,59 +449,48 @@ def _model_to_sbml(cobra_model, units=True): # Species for met in cobra_model.metabolites: - - s = model.createSpecies() # type: libsbml.Species - s.setId(met.id) # FIXME: id replacement + mid = met.id + s.setId(mid) # FIXME: id replacement (R_prefix) s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) s.unsetName(met.name) - annotate_sbml_from_cobra(species, met) - - set_attrib(species, "compartment", met.compartment) - set_attrib(species, "fbc:charge", met.charge) - set_attrib(species, "fbc:chemicalFormula", met.formula) - - # add in genes - if len(cobra_model.genes) > 0: - genes_list = SubElement(xml_model, GENELIST_TAG) - for gene in cobra_model.genes: - gene_id = gene.id.replace(".", SBML_DOT) - sbml_gene = SubElement(genes_list, GENE_TAG) - set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) - name = gene.name - if name is None or len(name) == 0: - name = gene.id - set_attrib(sbml_gene, "fbc:label", gene_id) - set_attrib(sbml_gene, "fbc:name", name) - annotate_sbml_from_cobra(sbml_gene, gene) + s.setCompartment(met.compartment) + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + s_fbc.setCharge(met.charge) + s_fbc.setChemicalFormula(met.formula) + + annotate_sbase_from_cobra(species, met) + + # Genes + for gene in cobra_model.genes: + gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct + gid = gene.id # FIXME: id replacement (SBML_DOT, G_ prefix) + gp.setId(gid) + gname = gene.name + if gname is None or len(gname) == 0: + gname = gid + gp.setName(gname) + gp.setLabel(gid) + + annotate_sbase_from_cobra(gp, gene) # add in reactions - reactions_list = SubElement(xml_model, "listOfReactions") for reaction in cobra_model.reactions: - id = "R_" + reaction.id - sbml_reaction = SubElement( - reactions_list, "reaction", - id=id, - # Useless required SBML parameters - fast="false", - reversible=str(reaction.lower_bound < 0).lower()) - set_attrib(sbml_reaction, "name", reaction.name) - annotate_sbml_from_cobra(sbml_reaction, reaction) - # add in bounds - set_attrib(sbml_reaction, "fbc:upperFluxBound", - create_bound(reaction, "upper_bound")) - set_attrib(sbml_reaction, "fbc:lowerFluxBound", - create_bound(reaction, "lower_bound")) + rid = reaction.id # FIXME: id replacement (R_prefix) + r = model.createReaction() # type: libsbml.Reaction + r.setId(rid) + r.setName(reaction.name) + r.setFast(False) + r.setReversible((reaction.lower_bound < 0)) + + annotate_sbase_from_cobra(r, reaction) + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - # objective coefficient - if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) # stoichiometry reactants = {} @@ -477,6 +512,7 @@ def _model_to_sbml(cobra_model, units=True): SubElement(product_list, "speciesReference", species=met_id, stoichiometry=stoichiomety, constant="true") + ''' # gene reaction rule gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: @@ -489,6 +525,15 @@ def _model_to_sbml(cobra_model, units=True): print("failed on '%s' in %s" % (reaction.gene_reaction_rule, repr(reaction))) raise e + ''' + + # objective coefficient + if reaction.objective_coefficient != 0: + objective = SubElement(flux_objectives_list, + ns("fbc:fluxObjective")) + set_attrib(objective, "fbc:reaction", id) + set_attrib(objective, "fbc:coefficient", + strnum(reaction.objective_coefficient)) ''' @@ -502,50 +547,11 @@ def _model_to_sbml(cobra_model, units=True): flux_objectives_list = SubElement(obj_list_tmp, ns("fbc:listOfFluxObjectives")) - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = -1000 - max_value = 1000 - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) - - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction - - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id ''' - return xml - def _check_required(sbase, value, attribute): """ Get required attribute from the SBase. From 0d76d52fd492fde93487a1dec62c0107aee113ce Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 16:38:04 +0100 Subject: [PATCH 089/166] write objective functions --- cobra/io/sbmlnew.py | 93 ++++++++++++++++++--------------------------- 1 file changed, 37 insertions(+), 56 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 0d9aad3d8..9566ff59b 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -49,8 +49,6 @@ LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - - # ---------------------------------------------------------- # Defaults for writing SBML # ---------------------------------------------------------- @@ -77,6 +75,8 @@ class CobraSBMLError(Exception): """ SBML error class. """ pass +# TODO: check + def read_sbml_model(filename): """ Reads model from given filename. @@ -190,7 +190,7 @@ def _sbml_to_model(doc, number=float): # Species boundary_ids = set() for s in model.species: # type: libsbml.Species - sid = _check_required(s, s.id, "id") + sid = _check_required(s, s.id, "id") # FIXME: S_ prefix (clip) met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -210,7 +210,8 @@ def _sbml_to_model(doc, number=float): # Genes for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gene = Gene(gp.id) + gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gene = Gene(gid) gene.name = gp.name if gene.name is None: gene.name = gp.get @@ -220,7 +221,7 @@ def _sbml_to_model(doc, number=float): # Reactions reactions = [] for r in model.reactions: # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") + rid = _check_required(r, r.id, "id") # FIXME: R_ prefix (clip) reaction = Reaction(rid) reaction.name = r.name annotate_cobra_from_sbase(reaction, r) @@ -252,8 +253,7 @@ def _sbml_to_model(doc, number=float): # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - # FIXME: clip + sid = sref.getSpecies() # FIXME: M_ prefix (clip) stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference @@ -317,8 +317,6 @@ def process_association(association): # print(association) # print(association.getListOfAllElements()) - - # gpr = process_association(association) if association is not None else '' gpr = '' @@ -346,8 +344,7 @@ def process_association(association): coefficients = {} for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - # FIXME: clip id - rid = flux_obj.getReaction() + rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: @@ -436,9 +433,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): min_value = LOWER_BOUND max_value = UPPER_BOUND - _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) - _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND, units=units) - _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND, units = units) + _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments for cid, name in iteritems(cobra_model.compartments): @@ -476,7 +473,13 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): annotate_sbase_from_cobra(gp, gene) - # add in reactions + # Objective + objective = model_fbc.createObjective() # type: libsbml.Objective + objective.setId("obj") + objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + model_fbc.setActiveObjectiveId("obj") + + # Reactions for reaction in cobra_model.reactions: rid = reaction.id # FIXME: id replacement (R_prefix) r = model.createReaction() # type: libsbml.Reaction @@ -486,31 +489,25 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r.setReversible((reaction.lower_bound < 0)) annotate_sbase_from_cobra(r, reaction) - # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - # stoichiometry - reactants = {} - products = {} for metabolite, stoichiomety in iteritems(reaction._metabolites): - met_id = "M_" + metabolite.id - if stoichiomety > 0: - products[met_id] = strnum(stoichiomety) + sid = metabolite.id # FIXME: id replacement (M_ prefix) + if stoichiomety < 0: + sref = r.createReactant() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(-stoichiomety) + sref.setConstant(True) else: - reactants[met_id] = strnum(-stoichiomety) - if len(reactants) > 0: - reactant_list = SubElement(sbml_reaction, "listOfReactants") - for met_id, stoichiomety in sorted(iteritems(reactants)): - SubElement(reactant_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - if len(products) > 0: - product_list = SubElement(sbml_reaction, "listOfProducts") - for met_id, stoichiomety in sorted(iteritems(products)): - SubElement(product_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") + sref = r.createProduct() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(stoichiomety) + sref.setConstant(True) + + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) ''' # gene reaction rule @@ -529,25 +526,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # objective coefficient if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) - - - ''' - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - ''' + flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective + flux_obj.setReaction(rid) + flux_obj.setCoefficient(reaction.objective_coefficient) return xml @@ -623,7 +604,7 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - annotation["SBO"] = sbase.getSBOTerm() + annotation["sbo"] = sbase.getSBOTerm() # RDF annotation cvterms = sbase.getCVTerms() From e885c69889e52756c004e6abf892e8262a90fb1f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 18:24:17 +0100 Subject: [PATCH 090/166] validation --- cobra/io/sbmlnew.py | 199 ++++++++++++++++++++++++++++++++------------ 1 file changed, 144 insertions(+), 55 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9566ff59b..92fcd6b62 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -28,13 +28,14 @@ from __future__ import absolute_import import os -from warnings import warn +from warnings import catch_warnings, simplefilter, warn from six import string_types, iteritems from collections import defaultdict, namedtuple import libsbml from cobra.core import Gene, Metabolite, Model, Reaction from cobra.util.solver import set_objective +from cobra.manipulation.validate import check_metabolite_compartment_formula try: from lxml.etree import ( @@ -64,9 +65,9 @@ Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", - [Unit(kind='mole', scale=-3, multiplier=1, exponent=1), - Unit(kind='gram', scale=0, multiplier=1, exponent=-1), - Unit(kind='second', scale=0, multiplier=3600, exponent=-1)] + [Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) # ---------------------------------------------------------- @@ -75,8 +76,6 @@ class CobraSBMLError(Exception): """ SBML error class. """ pass -# TODO: check - def read_sbml_model(filename): """ Reads model from given filename. @@ -101,22 +100,8 @@ def read_sbml_model(filename): :return: """ try: - if os.path.exists(filename): - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument - elif isinstance(filename, string_types): - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) - elif hasattr(filename, "read"): - # File handle - doc = libsbml.readSBMLFromString(filename.read()) - else: - raise CobraSBMLError( - "Input format is not supported." - ) - # FIXME: check SBML parser errors - + doc = _get_doc_from_filename(filename) return _sbml_to_model(doc) - except Exception: raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " @@ -124,6 +109,24 @@ def read_sbml_model(filename): "or using the online validator at http://sbml.org/validator") +def _get_doc_from_filename(filename): + """ SBMLDocument from given filename. + + :param filename: + :return: + """ + if os.path.exists(filename): + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + elif isinstance(filename, string_types): + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError("Input format is not supported.") + return doc + def write_sbml_model(cobra_model, filename, **kwargs): """ Writes cobra model to filename. @@ -170,8 +173,9 @@ def _sbml_to_model(doc, number=float): :return: cobrapy model """ # SBML model - doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: @@ -377,16 +381,16 @@ def _model_to_sbml(cobra_model, units=True): model_fbc.setStrict(True) if cobra_model.id is not None: - model.set("id", cobra_model.id) + model.setId(cobra_model.id) if cobra_model.name is not None: - model.set("name", cobra_model.name) + model.setName(cobra_model.name) # Units if units: - unit_def = model.createUnitDefinition() # type: libsbml.UnitDefinition - unit_def.setId(UNITS_FLUX[0]) + flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: - unit = unit_def.createUnit() # type: libsbml.Unit + unit = flux_udef.createUnit() # type: libsbml.Unit unit.setKind(u.kind) unit.setExponent(u.exponent) unit.setScale(u.scale) @@ -423,7 +427,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if sbo: p.setSBOTerm(sbo) if units: - p.setUnits(UNITS_FLUX) + p.setUnits(flux_udef.getId()) # minimum and maximum from model if len(cobra_model.reactions) > 0: @@ -452,13 +456,15 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) - s.unsetName(met.name) + s.setName(met.name) s.setCompartment(met.compartment) s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - s_fbc.setCharge(met.charge) - s_fbc.setChemicalFormula(met.formula) + if met.charge is not None: + s_fbc.setCharge(met.charge) + if met.formula is not None: + s_fbc.setChemicalFormula(met.formula) - annotate_sbase_from_cobra(species, met) + annotate_sbase_from_cobra(s, met) # Genes for gene in cobra_model.genes: @@ -509,20 +515,14 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - ''' - # gene reaction rule + # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - gpr = gpr.replace(".", SBML_DOT) - gpr_xml = SubElement(sbml_reaction, GPR_TAG) - try: - parsed, _ = parse_gpr(gpr) - construct_gpr_xml(gpr_xml, parsed.body) - except Exception as e: - print("failed on '%s' in %s" % - (reaction.gene_reaction_rule, repr(reaction))) - raise e - ''' + gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation + # This is a helper method that allows a user to set the + # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and + # have the method work out the correct XML structure. + gpa.setAssociation(gpr) # objective coefficient if reaction.objective_coefficient != 0: @@ -530,7 +530,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) - return xml + return doc def _check_required(sbase, value, attribute): @@ -665,9 +665,8 @@ def _add_cv_to_sbase(sbase, qualifier, resource): :param resource: :return: """ - cv = libsbml.CVTerm() + cv = libsbml.CVTerm() # type: libsbml.CVTerm - # set correct type of qualifier if qualifier.startswith('BQB'): cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) @@ -678,16 +677,106 @@ def _add_cv_to_sbase(sbase, qualifier, resource): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource(resource) - success = sbase.addCVTerm(cv) - - if success != 0: - warn("CV could not be written: " + libsbml.OperationReturnValue_toString(success)) + sbase.addCVTerm(cv) + + +def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, + check_units_consistency=False, + check_modeling_practice=False): + """Returns the model along with a list of errors. + + Parameters + ---------- + filename : str + The filename of the SBML model to be validated. + check_model: bool, optional + Whether to also check some basic model properties such as reaction + boundaries and compartment formulas. + + Returns + ------- + model : :class:`~cobra.core.Model.Model` object + The cobra model if the file could be read succesfully or None + otherwise. + errors : dict + Warnings and errors grouped by their respective types. + + Raises + ------ + CobraSBMLError + If the file is not a valid SBML Level 3 file with FBC. + """ + errors = {k: [] for k in ("validator", "warnings", "other", "SBML errors", + "SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING")} -def validate_sbml_model(path): - """ Validate given SBML model. + def err(err_msg, group="validator"): + errors[group].append(err_msg) - :param path: + # make sure there is exactly one model + doc = _get_doc_from_filename(filename) + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + + if use_libsbml: + # set the unit checking, similar for the other settings + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) + + # validate the document + if internalConsistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + err(error_string(e), "SBML_FATAL") + elif sev == libsbml.LIBSBML_SEV_ERROR: + err(error_string(e), "SBML_ERROR") + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + err(error_string(e), "SBML_SCHEMA_ERROR") + elif sev == libsbml.LIBSBML_SEV_WARNING: + err(error_string(e), "SBML_WARNING") + + # ensure can be made into model + # all warnings generated while loading will be logged as errors + with catch_warnings(record=True) as warning_list: + simplefilter("always") + try: + model = _sbml_to_model(doc) + except CobraSBMLError as e: + err(str(e), "SBML errors") + return None, errors + except Exception as e: + err(str(e), "other") + return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) + + if check_model: + errors["validator"].extend(check_metabolite_compartment_formula(model)) + + return model, errors + + +def error_string(error, k=None): + """ String representation of SBMLError. + + :param error: :return: """ - assert 0 == 1 \ No newline at end of file + package = error.getPackage() + if package == '': + package = 'core' + + error_str = 'E{}: {} ({}, L{}, {}) \n' \ + '{}\n' \ + '[{}] {}\n' \ + '{}\n'.format( + k, error.getCategoryAsString(), package, error.getLine(), 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) + return error_str \ No newline at end of file From 72eff446698c875bb0ec77d08e8f1043cfdd8c61 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 18:46:49 +0100 Subject: [PATCH 091/166] minor changes --- cobra/io/sbmlnew.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 92fcd6b62..f6ae60534 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -512,6 +512,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) @@ -680,6 +681,9 @@ def _add_cv_to_sbase(sbase, qualifier, resource): sbase.addCVTerm(cv) +# ----------------------------------- +# Validation +# ----------------------------------- def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, check_units_consistency=False, check_modeling_practice=False): @@ -706,9 +710,11 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=Fa CobraSBMLError If the file is not a valid SBML Level 3 file with FBC. """ - - errors = {k: [] for k in ("validator", "warnings", "other", "SBML errors", - "SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING")} + # store errors + errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} + if use_libsbml: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING"]: + errors[key] = [] def err(err_msg, group="validator"): errors[group].append(err_msg) From 451a29658d5cd17a18d3728fa89311b4d1d04f7b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:16:25 +0100 Subject: [PATCH 092/166] parsing of cobra format --- cobra/io/sbmlnew.py | 157 ++++++++++++++++++++++++++++---------------- 1 file changed, 99 insertions(+), 58 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f6ae60534..2db82ba0a 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -28,6 +28,7 @@ from __future__ import absolute_import import os +import re from warnings import catch_warnings, simplefilter, warn from six import string_types, iteritems from collections import defaultdict, namedtuple @@ -37,14 +38,7 @@ from cobra.util.solver import set_objective from cobra.manipulation.validate import check_metabolite_compartment_formula -try: - from lxml.etree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError, XPath) - - _with_lxml = True -except ImportError: - _with_lxml = False +from .sbml import write_cobra_model_to_sbml_file as write_sbml2 LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} @@ -127,7 +121,8 @@ def _get_doc_from_filename(filename): raise CobraSBMLError("Input format is not supported.") return doc -def write_sbml_model(cobra_model, filename, **kwargs): + +def write_sbml_model(cobra_model, filename, use_fbc_package, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -152,13 +147,9 @@ def write_sbml_model(cobra_model, filename, **kwargs): :param kwargs: :return: """ - - # TODO: legacy SBML - # if not use_fbc_package: - # if libsbml is None: - # raise ImportError("libSBML required to write non-fbc models") - # write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - # return + if not use_fbc_package: + # legacy cobra without fbc + write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml doc = _model_to_sbml(cobra_model, **kwargs) @@ -198,10 +189,21 @@ def _sbml_to_model(doc, number=float): met = Metabolite(sid) met.name = s.name met.compartment = s.compartment + + # parse notes in notes dictionary + notes = s.getNotesString() + if notes and len(notes) > 0: + met.notes = _parse_notes(notes) + s_fbc = s.getPlugin("fbc") if s_fbc: met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() + else: + if 'CHARGE' in met.notes: + met.charge = met.notes['CHARGE'] + if 'FORMULA' in met.notes: + met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model @@ -213,14 +215,15 @@ def _sbml_to_model(doc, number=float): cmodel.add_metabolites([met]) # Genes - for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gid = gp.id # FIXME: G_ prefix (clip), DOT replacements - gene = Gene(gid) - gene.name = gp.name - if gene.name is None: - gene.name = gp.get - annotate_cobra_from_sbase(gene, gp) - cmodel.genes.append(gene) + if model_fbc: + for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gene = Gene(gid) + gene.name = gp.name + if gene.name is None: + gene.name = gp.get + annotate_cobra_from_sbase(gene, gp) + cmodel.genes.append(gene) # Reactions reactions = [] @@ -230,11 +233,15 @@ def _sbml_to_model(doc, number=float): reaction.name = r.name annotate_cobra_from_sbase(reaction, r) + # parse notes in notes dictionary + notes = r.getNotesString() + if notes and len(notes) > 0: + reaction.notes = _parse_notes(notes) + # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - if r_fbc is None: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - else: + if r_fbc: + # information in fbc # FIXME: remove code duplication in this section lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") @@ -252,6 +259,24 @@ def _sbml_to_model(doc, number=float): raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) bounds.append(p.value) + elif r.isSetKineticLaw(): + # sometime information encoded in kinetic laws + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_lb = klaw.getParameter("LOWER_BOUND") + if p_lb: + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + p_ub = klaw.getParameter("UPPER_BOUND") + if p_ub: + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + warn("Bounds encoded in KineticLaw for '%s" % r) + else: + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + + reactions.append(reaction) # parse equation @@ -312,17 +337,22 @@ def process_association(association): else: raise Exception("unsupported tag " + sub_xml.tag) ''' - gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - # print(gpa) + if r_fbc: + gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - association = None - if gpa is not None: - association = gpa.getAssociation() # type: libsbml.FbcAssociation - # print(association) - # print(association.getListOfAllElements()) + # print(gpa) - # gpr = process_association(association) if association is not None else '' - gpr = '' + association = None + if gpa is not None: + association = gpa.getAssociation() # type: libsbml.FbcAssociation + # print(association) + # print(association.getListOfAllElements()) + + # gpr = process_association(association) if association is not None else '' + gpr = '' + else: + # fallback to notes information + gpr = reaction.notes.get('GENE_ASSOCIATION', '') # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -337,28 +367,29 @@ def process_association(association): warn(str(e)) # Objective - obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives - if obj_list is None: - warn("listOfObjectives element not found") - else: - obj_id = obj_list.getActiveObjective() - obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective - obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - - coefficients = {} - - for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) - try: - objective_reaction = cmodel.reactions.get_by_id(rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rid) - try: - coefficients[objective_reaction] = number(flux_obj.getCoefficient()) - except ValueError as e: - warn(str(e)) - set_objective(cmodel, coefficients) - cmodel.solver.objective.direction = obj_direction + if model_fbc: + obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives + if obj_list is None: + warn("listOfObjectives element not found") + else: + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + coefficients = {} + + for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) + try: + objective_reaction = cmodel.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' not found" % rid) + try: + coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + except ValueError as e: + warn(str(e)) + set_objective(cmodel, coefficients) + cmodel.solver.objective.direction = obj_direction return cmodel @@ -552,6 +583,16 @@ def _check_required(sbase, value, attribute): return value +def _parse_notes(notes): + """ Creates dictionary of notes. + + :param notes: + :return: + """ + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + return {k.strip(): v.strip() for (k, v) in matches} + # ---------------------- # Annotations # ---------------------- From 4099e8246f2f1ddf9e1fdb5ee77be846eb31cb63 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:28:00 +0100 Subject: [PATCH 093/166] fixing sboterms --- cobra/io/sbmlnew.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 2db82ba0a..3057cd568 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -122,7 +122,7 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -646,7 +646,8 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - annotation["sbo"] = sbase.getSBOTerm() + # FIXME: this should be lower collection, i.e. sbo + annotation["SBO"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() @@ -689,6 +690,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId("meta_{}".format(sbase.id)) for provider, identifiers in sorted(iteritems(cobj.annotation)): if provider == "SBO": + # FIXME: this should be lower collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): From 4046d4e786b3805ffacf659ff9611f65927b1fc8 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 23 Mar 2018 20:34:36 +0100 Subject: [PATCH 094/166] minor changes --- cobra/io/sbmlnew.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 3057cd568..e9d0c0560 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -175,6 +175,9 @@ def _sbml_to_model(doc, number=float): if not model_fbc.isSetStrict(): warn('Loading SBML model without fbc:strict="true"') + # TODO: convert fbc-v1 to fbc-v2git + + # Model cmodel = Model(model.id) cmodel.name = model.name From 3a38f0e260301b8a4f3a15576cfc911d647d905b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 11:37:47 +0200 Subject: [PATCH 095/166] handling legacy fbc, and consistency checks --- cobra/io/sbmlnew.py | 36 +++++++++++++++++++++++++++++++++--- 1 file changed, 33 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e9d0c0560..c97a56805 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -89,6 +89,13 @@ def read_sbml_model(filename): with the bzip2 library to read files in bzip2 format. (Both of these are the default configurations for libSBML.) + This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models + are converted to FBC-v2 models before reading. + + The parser tries to fall back to information in notes dictionaries + if information is not available in the FBC packages, e.g., + CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. + :param filename: path to SBML file or SBML string :param validate: validate the file on reading (additional overhead) :return: @@ -119,6 +126,16 @@ def _get_doc_from_filename(filename): doc = libsbml.readSBMLFromString(filename.read()) else: raise CobraSBMLError("Input format is not supported.") + + # check core consistency + doc.checkInternalConsistency() + for k in range(doc.getNumErrors()): + e = doc.getError(k) # type: libsbml.SBMLError + if e.getSeverity() in [libsbml.LIBSBML_SEV_FATAL, + libsbml.LIBSBML_SEV_ERROR, + libsbml.LIBSBML_SEV_SCHEMA_ERROR]: + raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) + return doc @@ -175,8 +192,17 @@ def _sbml_to_model(doc, number=float): if not model_fbc.isSetStrict(): warn('Loading SBML model without fbc:strict="true"') - # TODO: convert fbc-v1 to fbc-v2git - + # fbc-v1 (legacy) + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + fbc_version = doc_fbc.getVersion() + if fbc_version == 1: + warn("Loading SBML with fbc-v1 (use fbc-v2 to encode models)") + conversion_properties = libsbml.ConversionProperties() + conversion_properties.addOption( + "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") + result = doc.convert(conversion_properties) + if result != libsbml.LIBSBML_OPERATION_SUCCESS: + raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model cmodel = Model(model.id) @@ -204,7 +230,11 @@ def _sbml_to_model(doc, number=float): met.formula = s_fbc.getChemicalFormula() else: if 'CHARGE' in met.notes: - met.charge = met.notes['CHARGE'] + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass if 'FORMULA' in met.notes: met.formula = met.notes['FORMULA'] From 7aa3ae8cb354e7e6c52975449eff5f1258a39749 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 13:20:53 +0200 Subject: [PATCH 096/166] id replacements --- cobra/io/sbmlnew.py | 154 +++++++++++++++++++++++++++++--------------- 1 file changed, 102 insertions(+), 52 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c97a56805..d3f13905f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,29 +1,6 @@ """ SBML import and export using libsbml. - - -TODO: converters -- COBRA to FBCV2 -- FBCV2 to COBRA -- FBCV1 to FBCV2 - -- SBMLIdConverter - """ -# ------------------------------- -# TODO -# ------------------------------ -# [1] Replacing/Changing of identifiers between SBML and cobra formats -# clip ids -# clip(met, "M_") -# clip_prefixes = {'compartment': None, 'specie': 'M_', 'gene': 'G_'} -# replace ids -# get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") - - -# [2] Legacy format and COBRA format support -# [3] Conversion of FBCv1 to FBCv2 - from __future__ import absolute_import @@ -40,6 +17,9 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 +class CobraSBMLError(Exception): + """ SBML error class. """ + pass LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -63,15 +43,54 @@ Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) -# ---------------------------------------------------------- - - -class CobraSBMLError(Exception): - """ SBML error class. """ - pass +# ---------------------------------------------------------- +# Handle id replacements +# ---------------------------------------------------------- +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" + +SBML_DOT = "__SBML_DOT__" + +def _clip(s, prefix): + """ Clips a prefix from the beginning of a string if it exists. """ + return s[len(prefix):] if s.startswith(prefix) else s + +def _f_gene(s, prefix="G_"): + s = s.replace(SBML_DOT, ".") + return _clip(s, prefix) + +def _f_gene_rev(s, prefix="G_"): + s = s.replace(".", SBML_DOT) + return prefix + s + +def _f_specie(s, prefix="M_"): + return _clip(s, prefix) + +def _f_specie_rev(s, prefix="M_"): + return prefix + s + +def _f_reaction(s, prefix="R_"): + return _clip(s, prefix) + +def _f_reaction_rev(s, prefix="R_"): + return prefix + s + +F_REPLACE = { + F_GENE: _f_gene, + F_GENE_REV: _f_gene_rev, + F_SPECIE: _f_specie, + F_SPECIE_REV: _f_specie_rev, + F_REACTION: _f_reaction, + F_REACTION_REV: _f_reaction_rev, +} +# ---------------------------------------------------------- -def read_sbml_model(filename): +def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ Reads model from given filename. If the given filename ends with the suffix ''.gz'' (for example, @@ -97,12 +116,14 @@ def read_sbml_model(filename): CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. :param filename: path to SBML file or SBML string - :param validate: validate the file on reading (additional overhead) + :param f_replace: dictionary of replacement functions for gene, specie + and reaction ids. Provide {} to not perform any + changes in the dis. :return: """ try: doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc) + return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) except Exception: raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " @@ -128,6 +149,7 @@ def _get_doc_from_filename(filename): raise CobraSBMLError("Input format is not supported.") # check core consistency + ''' doc.checkInternalConsistency() for k in range(doc.getNumErrors()): e = doc.getError(k) # type: libsbml.SBMLError @@ -135,11 +157,12 @@ def _get_doc_from_filename(filename): libsbml.LIBSBML_SEV_ERROR, libsbml.LIBSBML_SEV_SCHEMA_ERROR]: raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) + ''' return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): """ Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -169,11 +192,11 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml - doc = _model_to_sbml(cobra_model, **kwargs) + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) libsbml.writeSBMLToFile(doc, filename) -def _sbml_to_model(doc, number=float): +def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): """ Creates cobra model from SBMLDocument. :param doc: libsbml.SBMLDocument @@ -196,7 +219,7 @@ def _sbml_to_model(doc, number=float): doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin fbc_version = doc_fbc.getVersion() if fbc_version == 1: - warn("Loading SBML with fbc-v1 (use fbc-v2 to encode models)") + warn("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") conversion_properties = libsbml.ConversionProperties() conversion_properties.addOption( "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") @@ -213,8 +236,11 @@ def _sbml_to_model(doc, number=float): # Species boundary_ids = set() - for s in model.species: # type: libsbml.Species - sid = _check_required(s, s.id, "id") # FIXME: S_ prefix (clip) + for s in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(s, s.id, "id") + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + met = Metabolite(sid) met.name = s.name met.compartment = s.compartment @@ -250,7 +276,9 @@ def _sbml_to_model(doc, number=float): # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct - gid = gp.id # FIXME: G_ prefix (clip), DOT replacements + gid = gp.id + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) gene = Gene(gid) gene.name = gp.name if gene.name is None: @@ -260,8 +288,10 @@ def _sbml_to_model(doc, number=float): # Reactions reactions = [] - for r in model.reactions: # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") # FIXME: R_ prefix (clip) + for r in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(r, r.id, "id") + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) reaction.name = r.name annotate_cobra_from_sbase(reaction, r) @@ -309,17 +339,20 @@ def _sbml_to_model(doc, number=float): else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - reactions.append(reaction) # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() # FIXME: M_ prefix (clip) + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) # needs to have keys of metabolite objects, not ids @@ -338,7 +371,6 @@ def _sbml_to_model(doc, number=float): object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # GPR rules # TODO ''' @@ -386,12 +418,14 @@ def process_association(association): else: # fallback to notes information gpr = reaction.notes.get('GENE_ASSOCIATION', '') + # gene replacements + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - # gpr = gpr.replace(SBML_DOT, ".") reaction.gene_reaction_rule = gpr try: @@ -412,7 +446,9 @@ def process_association(association): coefficients = {} for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective - rid = flux_obj.getReaction() # FIXME: R_ prefix (clip) + rid = flux_obj.getReaction() + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: @@ -427,7 +463,7 @@ def process_association(association): return cmodel -def _model_to_sbml(cobra_model, units=True): +def _model_to_sbml(cobra_model, f_replace=None, units=True): """ :param cobra_model: @@ -478,7 +514,10 @@ def _create_bound(model, reaction, bound_type): return UPPER_BOUND_ID else: # new parameter - pid = reaction.id + "_" + bound_type # FIXME: R_ prefix + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) return pid @@ -516,7 +555,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): for met in cobra_model.metabolites: s = model.createSpecies() # type: libsbml.Species mid = met.id - s.setId(mid) # FIXME: id replacement (R_prefix) + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + s.setId(mid) s.setConstant(True) s.setBoundaryCondition(True) s.setHasOnlySubstanceUnits(False) @@ -533,7 +574,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # Genes for gene in cobra_model.genes: gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id # FIXME: id replacement (SBML_DOT, G_ prefix) + gid = gene.id + if f_replace and F_GENE_REV in f_replace: + gid = f_replace[F_GENE_REV](gid) gp.setId(gid) gname = gene.name if gname is None or len(gname) == 0: @@ -551,7 +594,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # Reactions for reaction in cobra_model.reactions: - rid = reaction.id # FIXME: id replacement (R_prefix) + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) r = model.createReaction() # type: libsbml.Reaction r.setId(rid) r.setName(reaction.name) @@ -562,7 +607,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # stoichiometry for metabolite, stoichiomety in iteritems(reaction._metabolites): - sid = metabolite.id # FIXME: id replacement (M_ prefix) + sid = metabolite.id + if f_replace and F_SPECIE_REV in f_replace: + sid = f_replace[F_SPECIE_REV](sid) if stoichiomety < 0: sref = r.createReactant() # type: libsbml.SpeciesReference sref.setSpecies(sid) @@ -587,6 +634,9 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # This is a helper method that allows a user to set the # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and # have the method work out the correct XML structure. + # FIXME: only working if whitespace between brackets + if f_replace and F_GENE_REV in f_replace: + gpr = " ".join(f_replace[F_GENE_REV](t) for t in gpr.split(' ')) gpa.setAssociation(gpr) # objective coefficient From fcaedee6490f135ebd98d1b639e06457bae920e9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:05:40 +0200 Subject: [PATCH 097/166] fixed reading/writing GPRs --- cobra/io/sbmlnew.py | 112 +++++++++------------------------- cobra/test/test_io_sbmlnew.py | 27 ++++---- 2 files changed, 43 insertions(+), 96 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index d3f13905f..dbcbc9562 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -90,6 +90,7 @@ def _f_reaction_rev(s, prefix="R_"): } # ---------------------------------------------------------- + def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ Reads model from given filename. @@ -286,6 +287,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): annotate_cobra_from_sbase(gene, gp) cmodel.genes.append(gene) + # GPR rules + def process_association(association): + """ Recursively convert gpr association to a gpr string. """ + if association.isFbcOr(): + return "( " + ' or '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + elif association.isFbcAnd(): + return "( " + ' and '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + elif association.isGeneProductRef(): + gid = association.getGeneProduct() + if f_replace and F_GENE in f_replace: + return f_replace[F_GENE](gid) + return gid + # Reactions reactions = [] for r in model.getListOfReactions(): # type: libsbml.Reaction @@ -341,7 +355,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): reactions.append(reaction) - # parse equation + # parse equation (stochiomtry) stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -365,60 +379,22 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - warn("ignoring unknown metabolite '%s' in reaction %s" % + warn("Ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) - # GPR rules - # TODO - ''' - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - - def process_association(association): - """ Recursively convert gpr xml to a gpr string. """ - type_code = association.getTypeCode() - if association.isFbcOr(): - association.get - - return "( " + ' or '.join(process_gpa(i) for i in gpa.getCh) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - ''' + # GPR if r_fbc: + gpr = '' gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation - - # print(gpa) - - association = None if gpa is not None: association = gpa.getAssociation() # type: libsbml.FbcAssociation - # print(association) - # print(association.getListOfAllElements()) - - # gpr = process_association(association) if association is not None else '' - gpr = '' + gpr = process_association(association) else: # fallback to notes information gpr = reaction.notes.get('GENE_ASSOCIATION', '') - # gene replacements if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -623,7 +599,6 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) @@ -631,15 +606,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation - # This is a helper method that allows a user to set the - # GeneProductAssociation via a string such as "a1 AND b1 OR C2" and - # have the method work out the correct XML structure. - # FIXME: only working if whitespace between brackets + # replace ids if f_replace and F_GENE_REV in f_replace: - gpr = " ".join(f_replace[F_GENE_REV](t) for t in gpr.split(' ')) + tokens = gpr.split(' ') + for k in range(len(tokens)): + if tokens[k] not in ['and', 'or', '(', ')']: + tokens[k] = f_replace[F_GENE_REV](tokens[k]) + gpr = " ".join(tokens) + gpa.setAssociation(gpr) - # objective coefficient + # objective coefficients if reaction.objective_coefficient != 0: flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective flux_obj.setReaction(rid) @@ -685,39 +662,6 @@ def _parse_notes(notes): URL_IDENTIFIERS = "http://identifiers.org/" -QualifierType = { - 0: "MODEL_QUALIFIER", - 1: "BIOLOGICAL_QUALIFIER", - 2: "UNKNOWN_QUALIFIER" -} - -ModelQualifierType = { - 0: "BQM_IS", - 1: "BQM_IS_DESCRIBED_BY", - 2: "BQM_IS_DERIVED_FROM", - 3: "BQM_IS_INSTANCE_OF", - 4: "BQM_HAS_INSTANCE", - 5: "BQM_UNKNOWN", -} - -BiologicalQualifierType = { - 0: "BQB_IS", - 1: "BQB_HAS_PART", - 2: "BQB_IS_PART_OF", - 3: "BQB_IS_VERSION_OF", - 4: "BQB_HAS_VERSION", - 5: "BQB_IS_HOMOLOG_TO", - 6: "BQB_IS_DESCRIBED_BY", - 7: "BQB_IS_ENCODED_BY", - 8: "BQB_ENCODES", - 9: "BQB_OCCURS_IN", - 10: "BQB_HAS_PROPERTY", - 11: "BQB_IS_PROPERTY_OF", - 12: "BQB_HAS_TAXON", - 13: "BQB_UNKNOWN", -} - - def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -911,4 +855,4 @@ def error_string(error, k=None): '-' * 60, error.getSeverityAsString(), error.getShortMessage(), error.getMessage()) - return error_str \ No newline at end of file + return error_str diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index d9ae6930e..e908cdd0f 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -42,14 +42,10 @@ sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - - # support for legacy models - # IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', - # sbmlnew.read_sbml_model, - # partial(sbmlnew.write_sbml_model, legacy=True), None), - # IOTrial('cobra', 'mini.pickle', 'mini_cobra.xml', - # sbmlnew.read_sbml_model, - # partial(sbmlnew.write_sbml_model, legacy=True), None), + IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), + IOTrial('cobra', None, 'mini_cobra.xml', + sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), ] trial_names = [node.name for node in trials] @@ -100,6 +96,9 @@ def compare_models(cls, name, model1, model2): # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 + + print(model2.genes) + print(model2.genes[0], print(model2.genes[0]._model)) assert model2.genes[0]._model is model2 @classmethod @@ -123,13 +122,15 @@ def test_read_1(self, io_trial): name, reference_model, test_model, _ = io_trial if name in ['fbc1']: pytest.xfail('not supported') - self.compare_models(name, reference_model, test_model) + if reference_model: + self.compare_models(name, reference_model, test_model) def test_read_2(self, io_trial): name, reference_model, test_model, _ = io_trial if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: pytest.xfail('not supported') - self.extra_comparisons(name, reference_model, test_model) + if reference_model: + self.extra_comparisons(name, reference_model, test_model) def test_write_1(self, io_trial): name, _, test_model, reread_model = io_trial @@ -146,9 +147,11 @@ def test_write_2(self, io_trial): @pytest.fixture(scope="module", params=trials, ids=trial_names) def io_trial(request, data_directory): - with open(join(data_directory, request.param.reference_file), + reference_model = None + if request.param.reference_file: + with open(join(data_directory, request.param.reference_file), "rb") as infile: - reference_model = load(infile) + reference_model = load(infile) test_model = request.param.read_function(join(data_directory, request.param.test_file)) test_output_filename = join(gettempdir(), From 51231e0ac5e47368d21520d5c3f23a8705cc0167 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:25:19 +0200 Subject: [PATCH 098/166] fixed annotation parsing --- cobra/io/sbmlnew.py | 23 +++++++++-------------- cobra/test/test_io_sbmlnew.py | 3 --- 2 files changed, 9 insertions(+), 17 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index dbcbc9562..f840c1f90 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -657,10 +657,8 @@ def _parse_notes(notes): # Annotations # ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed -# FIXME: migration to https, both should be supported -# (better parsing of collection & id via regular expression) - -URL_IDENTIFIERS = "http://identifiers.org/" +URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" +URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" def annotate_cobra_from_sbase(cobj, sbase): """ Read annotations from SBase into dictionary. @@ -684,17 +682,14 @@ def annotate_cobra_from_sbase(cobj, sbase): for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - if not uri.startswith(URL_IDENTIFIERS): - warn("%s does not start with %s" % (uri, URL_IDENTIFIERS)) - continue - try: - provider, identifier = uri[23:].split("/", 1) - except ValueError: - warn("%s does not conform to http://identifiers.org/collection/id" - % uri) + matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) + + if len(matches) == 0: + warn("%s does not conform to http(s)://identifiers.org/collection/id" + % uri) continue - # handle multiple by same provider (create list) + provider, identifier = matches[0] if provider in annotation: if isinstance(annotation[provider], string_types): annotation[provider] = [annotation[provider]] @@ -725,7 +720,7 @@ def annotate_sbase_from_cobra(sbase, cobj): for identifier in identifiers: _add_cv_to_sbase(sbase, qualifier="BQB_IS", - resource="%s/%s/%s" % (URL_IDENTIFIERS, provider, identifier)) + resource="%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) def _add_cv_to_sbase(sbase, qualifier, resource): diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index e908cdd0f..d1aab834f 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -96,9 +96,6 @@ def compare_models(cls, name, model1, model2): # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 - - print(model2.genes) - print(model2.genes[0], print(model2.genes[0]._model)) assert model2.genes[0]._model is model2 @classmethod From 2df3efdb226d99967f2def3288b33feca020f637 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 15:40:20 +0200 Subject: [PATCH 099/166] fixed annotation issue --- cobra/test/test_io_sbmlnew.py | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index d1aab834f..76ae43555 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -101,12 +101,20 @@ def compare_models(cls, name, model1, model2): @classmethod def extra_comparisons(cls, name, model1, model2): assert model1.compartments == model2.compartments - assert dict(model1.metabolites[4].annotation) == dict( - model2.metabolites[4].annotation) + + # FIXME: problems of duplicate annotations in test data ('cas': ['56-65-5', '56-65-5']) + # assert dict(model1.metabolites[4].annotation) == dict( + # model2.metabolites[4].annotation) + d1 = model1.reactions[4].annotation + d2 = model2.reactions[4].annotation + assert list(d1.keys()) == list(d2.keys()) + for k in d1: + assert set(d1[k]) == set(d2[k]) assert dict(model1.reactions[4].annotation) == dict( model2.reactions[4].annotation) assert dict(model1.genes[5].annotation) == dict( model2.genes[5].annotation) + for attr in ("id", "name"): assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], attr) From a6e6141642416e661da052df3431bee629f96b58 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 16:09:43 +0200 Subject: [PATCH 100/166] fixed COBRA formula bug, all test passing --- cobra/io/sbmlnew.py | 24 ++++++++++++++++-------- cobra/test/test_io_sbmlnew.py | 4 +--- 2 files changed, 17 insertions(+), 11 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f840c1f90..83027f48d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -256,13 +256,20 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() else: - if 'CHARGE' in met.notes: - try: - met.charge = int(met.notes['CHARGE']) - except ValueError: - # handle nan, na, NA, ... - pass - if 'FORMULA' in met.notes: + if s.isSetCharge(): + warn("Use of charge attribute is highly discouraged '%s" % s) + met.charge = s.getCharge() + else: + if met.notes and 'CHARGE' in met.notes: + warn("Use of CHARGE note is discouraged '%s" % s) + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass + + if met.notes and 'FORMULA' in met.notes: + warn("Use of FORMULA note is discouraged '%s" % s) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -651,7 +658,8 @@ def _parse_notes(notes): """ pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) - return {k.strip(): v.strip() for (k, v) in matches} + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v)>0} # ---------------------- # Annotations diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io_sbmlnew.py index 76ae43555..acf8a4f5e 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io_sbmlnew.py @@ -89,6 +89,7 @@ def compare_models(cls, name, model1, model2): assert len(model1.reactions[-1].metabolites) == len( model2.reactions[-1].metabolites) assert len(model1.genes) == len(model2.genes) + # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() @@ -168,6 +169,3 @@ def io_trial(request, data_directory): reread_model = request.param.read_function(test_output_filename) unlink(test_output_filename) return request.param.name, reference_model, test_model, reread_model - - - From 5bc0ee6f1f50209bda6113fee9b1056bb546f69a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 16:28:51 +0200 Subject: [PATCH 101/166] fixed package version bug --- cobra/io/sbmlnew.py | 54 ++++++++++++++++++++------------------------- 1 file changed, 24 insertions(+), 30 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 83027f48d..9d552e616 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,7 +6,8 @@ import os import re -from warnings import catch_warnings, simplefilter, warn +import logging +from warnings import catch_warnings, simplefilter from six import string_types, iteritems from collections import defaultdict, namedtuple @@ -17,10 +18,13 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 + class CobraSBMLError(Exception): """ SBML error class. """ pass + +LOGGER = logging.getLogger(__name__) LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -43,9 +47,8 @@ class CobraSBMLError(Exception): Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] ) - # ---------------------------------------------------------- -# Handle id replacements +# Functions for id replacements (import/export) # ---------------------------------------------------------- F_GENE = "F_GENE" F_GENE_REV = "F_GENE_REV" @@ -149,17 +152,6 @@ def _get_doc_from_filename(filename): else: raise CobraSBMLError("Input format is not supported.") - # check core consistency - ''' - doc.checkInternalConsistency() - for k in range(doc.getNumErrors()): - e = doc.getError(k) # type: libsbml.SBMLError - if e.getSeverity() in [libsbml.LIBSBML_SEV_FATAL, - libsbml.LIBSBML_SEV_ERROR, - libsbml.LIBSBML_SEV_SCHEMA_ERROR]: - raise CobraSBMLError(str(e.getMessage() + " Check path to SBML file and SBML content.")) - ''' - return doc @@ -190,6 +182,7 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE """ if not use_fbc_package: # legacy cobra without fbc + LOGGER.warning("Constrained based models should be stored with fbc-v2") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) # create xml @@ -211,16 +204,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: - warn("Model does not contain FBC information.") + LOGGER.warning("Model does not contain FBC information.") else: if not model_fbc.isSetStrict(): - warn('Loading SBML model without fbc:strict="true"') + LOGGER.warning('Loading SBML model without fbc:strict="true"') # fbc-v1 (legacy) doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin - fbc_version = doc_fbc.getVersion() + fbc_version = doc_fbc.getPackageVersion() + if fbc_version == 1: - warn("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") conversion_properties = libsbml.ConversionProperties() conversion_properties.addOption( "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") @@ -257,11 +251,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - warn("Use of charge attribute is highly discouraged '%s" % s) + LOGGER.warning("Use of charge attribute is highly discouraged '%s" % s) met.charge = s.getCharge() else: if met.notes and 'CHARGE' in met.notes: - warn("Use of CHARGE note is discouraged '%s" % s) + LOGGER.warning("Use of CHARGE note is discouraged '%s" % s) try: met.charge = int(met.notes['CHARGE']) except ValueError: @@ -269,7 +263,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if met.notes and 'FORMULA' in met.notes: - warn("Use of FORMULA note is discouraged '%s" % s) + LOGGER.warning("Use of FORMULA note is discouraged '%s" % s) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -356,7 +350,7 @@ def process_association(association): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) - warn("Bounds encoded in KineticLaw for '%s" % r) + LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -380,13 +374,13 @@ def process_association(association): object_stoichiometry = {} for met_id in stoichiometry: if met_id in boundary_ids: - warn("Boundary metabolite '%s' used in reaction '%s'" % + LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - warn("Ignoring unknown metabolite '%s' in reaction %s" % + LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] @@ -414,13 +408,13 @@ def process_association(association): try: cmodel.add_reactions(reactions) except ValueError as e: - warn(str(e)) + LOGGER.warning(str(e)) # Objective if model_fbc: obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: - warn("listOfObjectives element not found") + LOGGER.warning("listOfObjectives element not found") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective @@ -439,7 +433,7 @@ def process_association(association): try: coefficients[objective_reaction] = number(flux_obj.getCoefficient()) except ValueError as e: - warn(str(e)) + LOGGER.warning(str(e)) set_objective(cmodel, coefficients) cmodel.solver.objective.direction = obj_direction @@ -679,7 +673,7 @@ def annotate_cobra_from_sbase(cobj, sbase): # SBO term if sbase.isSetSBOTerm(): - # FIXME: this should be lower collection, i.e. sbo + # FIXME: this should be lower case collection, i.e. sbo annotation["SBO"] = sbase.getSBOTermID() # RDF annotation @@ -693,7 +687,7 @@ def annotate_cobra_from_sbase(cobj, sbase): matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) if len(matches) == 0: - warn("%s does not conform to http(s)://identifiers.org/collection/id" + LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" % uri) continue @@ -720,7 +714,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId("meta_{}".format(sbase.id)) for provider, identifiers in sorted(iteritems(cobj.annotation)): if provider == "SBO": - # FIXME: this should be lower collection, i.e. sbo + # FIXME: this should be lower case collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): From f4a975dac699c78bfe15e943fdac41883f5abab1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 20:17:54 +0200 Subject: [PATCH 102/166] working on optimizations --- cobra/io/sbmlnew.py | 79 +++++++++++++++++++++++---------------------- 1 file changed, 40 insertions(+), 39 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9d552e616..193b64398 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -13,7 +13,7 @@ import libsbml from cobra.core import Gene, Metabolite, Model, Reaction -from cobra.util.solver import set_objective +from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula from .sbml import write_cobra_model_to_sbml_file as write_sbml2 @@ -231,6 +231,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Species boundary_ids = set() + metabolites = [] for s in model.getListOfSpecies(): # type: libsbml.Species sid = _check_required(s, s.id, "id") if f_replace and F_SPECIE in f_replace: @@ -272,8 +273,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): boundary_ids.add(s.id) annotate_cobra_from_sbase(met, s) + metabolites.append(met) - cmodel.add_metabolites([met]) + cmodel.add_metabolites(metabolites) # Genes if model_fbc: @@ -292,14 +294,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): def process_association(association): """ Recursively convert gpr association to a gpr string. """ if association.isFbcOr(): - return "( " + ' or '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + return " ".join(["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isFbcAnd(): - return "( " + ' and '.join(process_association(c) for c in association.getListOfAssociations()) + " )" + return " ".join(["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isGeneProductRef(): gid = association.getGeneProduct() if f_replace and F_GENE in f_replace: return f_replace[F_GENE](gid) - return gid + else: + return gid # Reactions reactions = [] @@ -375,13 +378,13 @@ def process_association(association): for met_id in stoichiometry: if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) + (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) + (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -570,6 +573,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): model_fbc.setActiveObjectiveId("obj") # Reactions + reaction_coefficients = linear_reaction_coefficients(cobra_model) for reaction in cobra_model.reactions: rid = reaction.id if f_replace and F_REACTION_REV in f_replace: @@ -618,7 +622,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gpa.setAssociation(gpr) # objective coefficients - if reaction.objective_coefficient != 0: + if reaction_coefficients.get(reaction, 0) != 0: flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -653,7 +657,7 @@ def _parse_notes(notes): pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v)>0} + return {k: v for k, v in d.items() if len(v) > 0} # ---------------------- # Annotations @@ -684,14 +688,21 @@ def annotate_cobra_from_sbase(cobj, sbase): for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) - if len(matches) == 0: + # matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) + # if len(matches) == 0: + # LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" + # % uri) + # continue + # provider, identifier = matches[0] + + tokens = uri.split('/') + if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" % uri) continue - provider, identifier = matches[0] + provider, identifier = tokens[3], tokens[4] if provider in annotation: if isinstance(annotation[provider], string_types): annotation[provider] = [annotation[provider]] @@ -711,41 +722,31 @@ def annotate_sbase_from_cobra(sbase, cobj): if len(cobj.annotation) == 0: return + # FIXME: currently no support for qualifiers + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + qualifier = libsbml.BQB_IS + sbase.setMetaId("meta_{}".format(sbase.id)) - for provider, identifiers in sorted(iteritems(cobj.annotation)): + + for provider, identifiers in iteritems(cobj.annotation): + # FIXME: this should be lower case collection, i.e. sbo if provider == "SBO": - # FIXME: this should be lower case collection, i.e. sbo sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) for identifier in identifiers: - _add_cv_to_sbase(sbase, qualifier="BQB_IS", - resource="%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) - - -def _add_cv_to_sbase(sbase, qualifier, resource): - """ Adds RDF information to given element. - - :param sbase: - :param qualifier: - :param resource: - :return: - """ - cv = libsbml.CVTerm() # type: libsbml.CVTerm - - if qualifier.startswith('BQB'): - cv.setQualifierType(libsbml.BIOLOGICAL_QUALIFIER) - cv.setBiologicalQualifierType(libsbml.__dict__.get(qualifier)) - elif qualifier.startswith('BQM'): - cv.setQualifierType(libsbml.MODEL_QUALIFIER) - cv.setModelQualifierType(libsbml.__dict__.get(qualifier)) - else: - raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) - - cv.addResource(resource) - sbase.addCVTerm(cv) + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + sbase.addCVTerm(cv) # ----------------------------------- From 2548cc38d4668d4fbfc7fa28b6087d3c3e73511b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Sun, 25 Mar 2018 20:55:10 +0200 Subject: [PATCH 103/166] minor optimizations --- cobra/io/sbmlnew.py | 21 ++++++++++++++++++++- 1 file changed, 20 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 193b64398..e88bf7e7d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -711,6 +711,19 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = identifier +# RDF_TEMPLATE = """ +# +# +# +# +# {} +# +# +# +# +# """ + + def annotate_sbase_from_cobra(sbase, cobj): """ Set cobra annotations on SBase into. @@ -726,8 +739,10 @@ def annotate_sbase_from_cobra(sbase, cobj): qualifier_type = libsbml.BIOLOGICAL_QUALIFIER qualifier = libsbml.BQB_IS - sbase.setMetaId("meta_{}".format(sbase.id)) + meta_id = "meta_{}".format(sbase.id) + sbase.setMetaId(meta_id) + # rdf_items = [] for provider, identifiers in iteritems(cobj.annotation): # FIXME: this should be lower case collection, i.e. sbo if provider == "SBO": @@ -747,6 +762,10 @@ def annotate_sbase_from_cobra(sbase, cobj): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) sbase.addCVTerm(cv) + # rdf_items.append(''.format(URL_IDENTIFIERS_PREFIX, + # provider, identifier)) + + # sbase.setAnnotation(RDF_TEMPLATE.format(meta_id, "\n".join(rdf_items))) # ----------------------------------- From c4e57a1e32aa6b978198eb716d3937c994a29dc3 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 13 Jun 2018 17:34:14 +0200 Subject: [PATCH 104/166] latest changes --- cobra/core/metabolite.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/core/metabolite.py b/cobra/core/metabolite.py index ae6753db3..717f2d7f4 100644 --- a/cobra/core/metabolite.py +++ b/cobra/core/metabolite.py @@ -79,7 +79,7 @@ def elements(self): # necessary for some old pickles which use the deprecated # Formula class tmp_formula = str(self.formula) - # commonly occuring characters in incorrectly constructed formulas + # commonly occurring characters in incorrectly constructed formulas if "*" in tmp_formula: warn("invalid character '*' found in formula '%s'" % self.formula) tmp_formula = tmp_formula.replace("*", "") From 5b74129f4756e7e7aa90b587523d8c6604744b25 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 30 Jul 2018 09:31:02 +0200 Subject: [PATCH 105/166] fixing no objective issue --- cobra/io/sbmlnew.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e88bf7e7d..3c6fcbe2f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,6 +6,7 @@ import os import re +import traceback import logging from warnings import catch_warnings, simplefilter from six import string_types, iteritems @@ -129,12 +130,14 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): doc = _get_doc_from_filename(filename) return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) except Exception: + print(traceback.print_exc()) raise CobraSBMLError( "Something went wrong reading the model. You can get a detailed " "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") + def _get_doc_from_filename(filename): """ SBMLDocument from given filename. @@ -418,6 +421,8 @@ def process_association(association): obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives if obj_list is None: LOGGER.warning("listOfObjectives element not found") + elif obj_list.size() == 0: + LOGGER.warning("No objective in listOfObjectives") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective From 6cf95f9a4121ddc037e87e434eb3778d1a2d95d6 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 30 Jul 2018 10:56:50 +0200 Subject: [PATCH 106/166] fixing no active flux objective --- cobra/io/sbmlnew.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 3c6fcbe2f..4e1fb167d 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -423,6 +423,8 @@ def process_association(association): LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: LOGGER.warning("No objective in listOfObjectives") + elif not obj_list.getActiveObjective(): + LOGGER.warning("No active objective in listOfObjectives") else: obj_id = obj_list.getActiveObjective() obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective From b0b2a13692863b78a35860ea2ccc51f59c84e2ff Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 12:53:11 +0100 Subject: [PATCH 107/166] fixed failing tests due to changed solution structure --- cobra/io/sbmlnew.py | 7 ++++++- cobra/test/{test_io_sbmlnew.py => test_io/test_sbmlnew.py} | 2 +- 2 files changed, 7 insertions(+), 2 deletions(-) rename cobra/test/{test_io_sbmlnew.py => test_io/test_sbmlnew.py} (98%) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 4e1fb167d..e99581b7c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,5 +1,10 @@ """ -SBML import and export using libsbml. +SBML import and export using python-libsbml(-experimental). + +**annotations** + +**groups** + """ from __future__ import absolute_import diff --git a/cobra/test/test_io_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py similarity index 98% rename from cobra/test/test_io_sbmlnew.py rename to cobra/test/test_io/test_sbmlnew.py index acf8a4f5e..3d03d8f8c 100644 --- a/cobra/test/test_io_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -93,7 +93,7 @@ def compare_models(cls, name, model1, model2): # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() - assert abs(solution1.f - solution2.f) < 0.001 + assert abs(solution1.objective_value - solution2.objective_value) < 0.001 # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 From b87e670e8aed40a23ff78fed24994bdd2b1a8f6d Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 13:39:18 +0100 Subject: [PATCH 108/166] working on documentation and pep8 --- cobra/io/sbmlnew.py | 124 ++++++++++++++++++++++++++++++-------------- 1 file changed, 84 insertions(+), 40 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e99581b7c..c2182f907 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1,10 +1,10 @@ """ SBML import and export using python-libsbml(-experimental). -**annotations** - -**groups** - +- The SBML importer supports all versions of SBML and the fbc package. +- The SBML exporter writes SBML L3 models. +- Annotation information is stored on the cobrapy objects +- Information from the group package is read """ from __future__ import absolute_import @@ -65,30 +65,37 @@ class CobraSBMLError(Exception): SBML_DOT = "__SBML_DOT__" + def _clip(s, prefix): - """ Clips a prefix from the beginning of a string if it exists. """ + """Clips a prefix from the beginning of a string if it exists.""" return s[len(prefix):] if s.startswith(prefix) else s + def _f_gene(s, prefix="G_"): s = s.replace(SBML_DOT, ".") return _clip(s, prefix) + def _f_gene_rev(s, prefix="G_"): - s = s.replace(".", SBML_DOT) - return prefix + s + return prefix + s.replace(".", SBML_DOT) + def _f_specie(s, prefix="M_"): return _clip(s, prefix) + def _f_specie_rev(s, prefix="M_"): return prefix + s + def _f_reaction(s, prefix="R_"): return _clip(s, prefix) + def _f_reaction_rev(s, prefix="R_"): return prefix + s + F_REPLACE = { F_GENE: _f_gene, F_GENE_REV: _f_gene_rev, @@ -101,7 +108,7 @@ def _f_reaction_rev(s, prefix="R_"): def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): - """ Reads model from given filename. + """Reads SBML model from given filename. If the given filename ends with the suffix ''.gz'' (for example, ''myfile.xml.gz'),' the file is assumed to be compressed in gzip @@ -125,11 +132,21 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): if information is not available in the FBC packages, e.g., CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. - :param filename: path to SBML file or SBML string - :param f_replace: dictionary of replacement functions for gene, specie - and reaction ids. Provide {} to not perform any - changes in the dis. - :return: + Parameters + ---------- + filename : path to SBML file or SBML string + SBML which is read into cobra model + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement + Dictionary of replacement functions for gene, specie, and reaction. + By default the following id changes are performed on import: + clip G_ from genes, clip M_ from species, clip R_ from reactions + If no replacements should be performed, set f_replace={}, None + + Returns + ------- + cobra.core.Model """ try: doc = _get_doc_from_filename(filename) @@ -137,17 +154,21 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): except Exception: print(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the model. You can get a detailed " + "Something went wrong reading the SBML model. You can get a detailed " "report using the `cobra.io.sbml3.validate_sbml_model` function " "or using the online validator at http://sbml.org/validator") - def _get_doc_from_filename(filename): - """ SBMLDocument from given filename. + """Get SBMLDocument from given filename. - :param filename: - :return: + Parameters + ---------- + filename : path to SBML file or SBML string + + Returns + ------- + libsbml.SBMLDocument """ if os.path.exists(filename): doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument @@ -158,13 +179,13 @@ def _get_doc_from_filename(filename): # File handle doc = libsbml.readSBMLFromString(filename.read()) else: - raise CobraSBMLError("Input format is not supported.") + raise CobraSBMLError("Input format for 'filename' is not supported.") return doc def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): - """ Writes cobra model to filename. + """Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with fbc package v2 (fbc-v2). @@ -182,29 +203,44 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE "test.zip". Similarly, the filename in the archive will be "test.sbml" if the given filename is "test.sbml.zip". - :param cobra_model: - :param filename: - :param use_fbc_package: - :param kwargs: - :return: + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement """ if not use_fbc_package: + # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2") + LOGGER.warning("Constrained based models should be stored with fbc-v2, using legacy writer. No support from " + "here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - - # create xml - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) + else: + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): - """ Creates cobra model from SBMLDocument. + """Creates cobra model from SBMLDocument. + + Parameters + ---------- + doc: libsbml.SBMLDocument + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement - :param doc: libsbml.SBMLDocument - 'param number: data type of stoichiometry - :return: cobrapy model + Returns + ------- + cobra.core.Model """ + if f_replace is None: + r_replace = {} + # SBML model model = doc.getModel() # type: libsbml.Model if model is None: @@ -302,9 +338,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): def process_association(association): """ Recursively convert gpr association to a gpr string. """ if association.isFbcOr(): - return " ".join(["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) + return " ".join( + ["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"] + ) elif association.isFbcAnd(): - return " ".join(["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) + return " ".join( + ["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) elif association.isGeneProductRef(): gid = association.getGeneProduct() if f_replace and F_GENE in f_replace: @@ -346,7 +385,6 @@ def process_association(association): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) - bounds.append(p.value) elif r.isSetKineticLaw(): # sometime information encoded in kinetic laws @@ -458,9 +496,15 @@ def process_association(association): def _model_to_sbml(cobra_model, f_replace=None, units=True): """ - :param cobra_model: - :param units: boolean, if true the FLUX_UNITS are written - :return: + Parameters + ---------- + cobra_model + f_replace + units : boolean + Should the FLUX_UNITS be written in the document. + + Returns + ------- """ sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) From f024da4204dd411e71bd21076d68ecd728ddb7f6 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 15:05:22 +0100 Subject: [PATCH 109/166] documentation and pep8 fixes --- cobra/io/sbmlnew.py | 174 +++++++++++++++++++++++++++----------------- 1 file changed, 109 insertions(+), 65 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c2182f907..84812ca19 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -104,6 +104,8 @@ def _f_reaction_rev(s, prefix="R_"): F_REACTION: _f_reaction, F_REACTION_REV: _f_reaction_rev, } + + # ---------------------------------------------------------- @@ -239,7 +241,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra.core.Model """ if f_replace is None: - r_replace = {} + f_replace = {} # SBML model model = doc.getModel() # type: libsbml.Model @@ -494,18 +496,24 @@ def process_association(association): def _model_to_sbml(cobra_model, f_replace=None, units=True): - """ + """Convert Cobra model to SBMLDocument. Parameters ---------- - cobra_model - f_replace + cobra_model : cobra.core.Model + Cobra model instance + f_replace : dict of replacement functions + Replacement to apply on identifiers. units : boolean - Should the FLUX_UNITS be written in the document. + Should the FLUX_UNITS be written in the SBMLDocument. Returns ------- + libsbml.SBMLDocument """ + if f_replace is None: + f_replace = {} + sbmlns = libsbml.SBMLNamespaces(3, 1) sbmlns.addPackageNamespace("fbc", 2) @@ -534,12 +542,22 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Flux bounds def _create_bound(model, reaction, bound_type): - """ Creates bound parameter. - - :param model: SBML model - :param reaction: cobra reaction - :param bound_type: - :return: parameter id of bound + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + + Returns + ------- + Id of bound parameter. """ value = getattr(reaction, bound_type) if value == LOWER_BOUND: @@ -558,7 +576,7 @@ def _create_bound(model, reaction, bound_type): return pid def _create_parameter(model, pid, value, sbo=None, constant=True): - """ Create parameter in SBML model. """ + """Create parameter in SBML model.""" p = model.createParameter() # type: libsbml.Parameter p.setId(pid) p.setValue(value) @@ -568,7 +586,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if units: p.setUnits(flux_udef.getId()) - # minimum and maximum from model + # minimum and maximum value from model if len(cobra_model.reactions) > 0: min_value = min(cobra_model.reactions.list_attr("lower_bound")) max_value = max(cobra_model.reactions.list_attr("upper_bound")) @@ -687,11 +705,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): def _check_required(sbase, value, attribute): - """ Get required attribute from the SBase. + """Get required attribute from the SBase. - :param sbase: - :param attribute: - :return: + Parameters + ---------- + sbase : libsbml.SBase + value : existing value + attribute: name of attribute + + Returns + ------- + attribute value (or value if already set) """ if value is None: msg = "required attribute '%s' not found in '%s'" % \ @@ -705,36 +729,52 @@ def _check_required(sbase, value, attribute): def _parse_notes(notes): - """ Creates dictionary of notes. + """Creates dictionary of notes. - :param notes: - :return: + Parameters + ---------- + notes : + + Returns + ------- + dict of notes """ pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} return {k: v for k, v in d.items() if len(v) > 0} + # ---------------------- # Annotations # ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", + "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", "BQB_UNKNOWN") + def annotate_cobra_from_sbase(cobj, sbase): - """ Read annotations from SBase into dictionary. + """Annotate a cobra object from a given SBase object. + + Annotations are dictionaries with the providers as keys. + - :param cobj: - :param sbase: - :return: + Parameters + ---------- + cobj : cobra object (Reaction, Metabolite, Compartment, Model) + Cobra core object on which the annotations are stored. + sbase : libsbml.SBase + SBase from which the SBML annotations are read """ annotation = cobj.annotation # SBO term if sbase.isSetSBOTerm(): - # FIXME: this should be lower case collection, i.e. sbo - annotation["SBO"] = sbase.getSBOTermID() + annotation["sbo"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() @@ -752,10 +792,12 @@ def annotate_cobra_from_sbase(cobj, sbase): # continue # provider, identifier = matches[0] + # FIXME: read and store the qualifier + tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - % uri) + % uri) continue provider, identifier = tokens[3], tokens[4] @@ -764,30 +806,20 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = [annotation[provider]] annotation[provider].append(identifier) else: - annotation[provider] = identifier - - -# RDF_TEMPLATE = """ -# -# -# -# -# {} -# -# -# -# -# """ + annotation[provider] = [identifier] def annotate_sbase_from_cobra(sbase, cobj): - """ Set cobra annotations on SBase into. - - :param sbase: - :param cobj: cobra object + """Annotate SBase based on cobra object annotations. - :return: + Parameters + ---------- + sbase : libsbml.SBase + SBML object to annotate + cobj : cobra object + cobra object with annotation information """ + if len(cobj.annotation) == 0: return @@ -800,8 +832,9 @@ def annotate_sbase_from_cobra(sbase, cobj): # rdf_items = [] for provider, identifiers in iteritems(cobj.annotation): - # FIXME: this should be lower case collection, i.e. sbo - if provider == "SBO": + if provider in ["SBO", "sbo"]: + if provider == "SBO": + logging.warning("'SBO' provider is deprecated, use 'sbo' provider instead") sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): @@ -818,25 +851,30 @@ def annotate_sbase_from_cobra(sbase, cobj): raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) sbase.addCVTerm(cv) - # rdf_items.append(''.format(URL_IDENTIFIERS_PREFIX, - # provider, identifier)) - - # sbase.setAnnotation(RDF_TEMPLATE.format(meta_id, "\n".join(rdf_items))) # ----------------------------------- # Validation # ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, ucheck=False, internalConsistency=True, +def validate_sbml_model(filename, use_libsbml=False, check_model=True, + internal_consistency=True, check_units_consistency=False, check_modeling_practice=False): - """Returns the model along with a list of errors. + """Validate SBML model and returns the model along with a list of errors. Parameters ---------- filename : str - The filename of the SBML model to be validated. - check_model: bool, optional + The filename (or SBML string) of the SBML model to be validated. + use_libsbml : boolean {True, False} + Perform SBML validation via libsbml. This can take some time. + internal_consistency: boolean {True, False} + Check internal consistency. + check_units_consistency: boolean {True, False} + Check consistency of units. + check_modeling_practice: boolean {True, False} + Check modeling practise. + check_model: boolean {True, False} Whether to also check some basic model properties such as reaction boundaries and compartment formulas. @@ -874,7 +912,7 @@ def err(err_msg, group="validator"): doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) # validate the document - if internalConsistency: + if internal_consistency: doc.checkInternalConsistency() doc.checkConsistency() @@ -882,13 +920,13 @@ def err(err_msg, group="validator"): e = doc.getError(k) sev = e.getSeverity() if sev == libsbml.LIBSBML_SEV_FATAL: - err(error_string(e), "SBML_FATAL") + err(_error_string(e), "SBML_FATAL") elif sev == libsbml.LIBSBML_SEV_ERROR: - err(error_string(e), "SBML_ERROR") + err(_error_string(e), "SBML_ERROR") elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(error_string(e), "SBML_SCHEMA_ERROR") + err(_error_string(e), "SBML_SCHEMA_ERROR") elif sev == libsbml.LIBSBML_SEV_WARNING: - err(error_string(e), "SBML_WARNING") + err(_error_string(e), "SBML_WARNING") # ensure can be made into model # all warnings generated while loading will be logged as errors @@ -910,11 +948,17 @@ def err(err_msg, group="validator"): return model, errors -def error_string(error, k=None): - """ String representation of SBMLError. +def _error_string(error, k=None): + """String representation of SBMLError. - :param error: - :return: + Parameters + ---------- + error : libsbml.SBMLError + k : index of error + + Returns + ------- + string representation of error """ package = error.getPackage() if package == '': From c68a1a435515194881d8697c0b8ae356237da45b Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:05:57 +0100 Subject: [PATCH 110/166] chore: merge Greg's groups feature --- cobra/core/__init__.py | 3 +- cobra/core/gene.py | 5 + cobra/core/group.py | 108 ++++++++++++++ cobra/core/model.py | 160 ++++++++++++++++++++- cobra/manipulation/delete.py | 4 + cobra/test/test_core/test_core_reaction.py | 1 + cobra/test/test_core/test_group.py | 35 +++++ cobra/test/test_core/test_model.py | 69 ++++++++- 8 files changed, 377 insertions(+), 8 deletions(-) create mode 100644 cobra/core/group.py create mode 100644 cobra/test/test_core/test_group.py diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index 25d679371..affa4369f 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -9,5 +9,6 @@ from cobra.core.model import Model from cobra.core.object import Object from cobra.core.reaction import Reaction -from cobra.core.solution import LegacySolution, Solution, get_solution +from cobra.core.group import Group +from cobra.core.solution import Solution, LegacySolution, get_solution from cobra.core.species import Species diff --git a/cobra/core/gene.py b/cobra/core/gene.py index c5d0f9a7c..3c2ca703e 100644 --- a/cobra/core/gene.py +++ b/cobra/core/gene.py @@ -249,6 +249,11 @@ def remove_from_model(self, model=None, the_gene_re = re.compile('(^|(?<=( |\()))%s(?=( |\)|$))' % re.escape(self.id)) + # remove reference to the gene in all groups + associated_groups = self._model.get_associated_groups(self) + for group in associated_groups: + group.remove(self) + self._model.genes.remove(self) self._model = None diff --git a/cobra/core/group.py b/cobra/core/group.py new file mode 100644 index 000000000..1e9a6d1a9 --- /dev/null +++ b/cobra/core/group.py @@ -0,0 +1,108 @@ +# -*- coding: utf-8 -*- + +"""Define the group class.""" + +from __future__ import absolute_import + +from warnings import warn + +from six import string_types + +from cobra.core.object import Object + + +class Group(Object): + """ + Manage groups via this implementation of the SBML group specification. + + `Group` is a class for holding information regarding a pathways, subsystems, + or other custom groupings of objects within a cobra.Model object. + + Parameters + ---------- + id : str + The identifier to associate with this group + name : str, optional + A human readable name for the group + members : iterable, optional + A list object containing references to cobra.Model-associated objects + that belong to the group. + kind : {"collection", "classification", "partonomy"}, optional + The kind of group, as specified for the Groups feature in the SBML level + 3 package specification. Can be any of "classification", "partonomy", or + "collection". The default is "collection". Please consult the SBML level + 3 package specification to ensure you are using the proper value for + kind. In short, members of a "classification" group should have an + "is-a" relationship to the group (e.g. member is-a polar compound, or + member is-a transporter). Members of a "partonomy" group should have a + "part-of" relationship (e.g. member is part-of glycolysis). Members of a + "collection" group do not have an implied relationship between the + members, so use this value for kind when in doubt (e.g. member is a + gap-filled reaction, or member is involved in a disease phenotype). + + """ + KIND_TYPES = ("collection", "classification", "partonomy") + + def __init__(self, id, name='', members=None, kind=None): + Object.__init__(self, id, name) + + self._members = set() if members is None else set(members) + self._kind = None + self.kind = "collection" if kind is None else kind + # self.model is None or refers to the cobra.Model that + # contains self + self._model = None + + # read-only + @property + def members(self): + return self._members + + @property + def kind(self): + return self._kind + + @kind.setter + def kind(self, kind): + kind = kind.lower() + if kind in self.KIND_TYPES: + self._kind = kind + else: + raise ValueError( + "Kind can only by one of: {}.".format(", ".join( + self.KIND_TYPES))) + + def add_members(self, new_members): + """ + Add objects to the group. + + Parameters + ---------- + new_members : list + A list of cobrapy objects to add to the group. + + """ + + if isinstance(new_members, string_types) or \ + hasattr(new_members, "id"): + warn("need to pass in a list") + new_members = [new_members] + + self._members.update(new_members) + + def remove_members(self, to_remove): + """ + Remove objects from the group. + + Parameters + ---------- + to_remove : list + A list of cobra objects to remove from the group + """ + + if isinstance(to_remove, string_types) or \ + hasattr(to_remove, "id"): + warn("need to pass in a list") + to_remove = [to_remove] + + self._members.difference_update(to_remove) diff --git a/cobra/core/model.py b/cobra/core/model.py index 4e6ea1a40..2f5bba85a 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -14,19 +14,23 @@ from six import iteritems, string_types from cobra.core.configuration import Configuration +from cobra.exceptions import SolverNotFound from cobra.core.dictlist import DictList from cobra.core.object import Object from cobra.core.reaction import Reaction +from cobra.core.metabolite import Metabolite +from cobra.core.gene import Gene +from cobra.core.group import Group from cobra.core.solution import get_solution from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) from cobra.util.context import HistoryManager, get_context, resettable from cobra.util.solver import ( - add_cons_vars_to_problem, assert_optimal, interface_to_str, - remove_cons_vars_from_problem, set_objective, solvers) + interface_to_str, set_objective, solvers, + add_cons_vars_to_problem, remove_cons_vars_from_problem, assert_optimal) from cobra.util.util import AutoVivification, format_long_string - +from cobra.medium import find_boundary_types LOGGER = logging.getLogger(__name__) CONFIGURATION = Configuration() @@ -55,12 +59,16 @@ class Model(Object): genes : DictList A DictList where the key is the gene identifier and the value a Gene + groups : DictList + A DictList where the key is the group identifier and the value a + Group solution : Solution The last obtained solution from optimizing the model. """ def __setstate__(self, state): - """Make sure all cobra.Objects in the model point to the model.""" + """Make sure all cobra.Objects in the model point to the model. + """ self.__dict__.update(state) for y in ['reactions', 'genes', 'metabolites']: for x in getattr(self, y): @@ -93,6 +101,7 @@ def __init__(self, id_or_model=None, name=None): self.genes = DictList() self.reactions = DictList() # A list of cobra.Reactions self.metabolites = DictList() # A list of cobra.Metabolites + self.groups = DictList() # A list of cobra.Groups # genes based on their ids {Gene.id: Gene} self._compartments = {} self._contexts = [] @@ -281,7 +290,7 @@ def copy(self): """ new = self.__class__() do_not_copy_by_ref = {"metabolites", "reactions", "genes", "notes", - "annotation"} + "annotation", "groups"} for attr in self.__dict__: if attr not in do_not_copy_by_ref: new.__dict__[attr] = self.__dict__[attr] @@ -327,6 +336,39 @@ def copy(self): new_gene = new.genes.get_by_id(gene.id) new_reaction._genes.add(new_gene) new_gene._reaction.add(new_reaction) + + new.groups = DictList() + do_not_copy_by_ref = {"_model", "_members"} + # Groups can be members of other groups. We initialize them first and + # then update their members. + for group in self.groups: + new_group = group.__class__() + for attr, value in iteritems(group.__dict__): + if attr not in do_not_copy_by_ref: + new_group.__dict__[attr] = copy(value) + new_group._model = new + new.groups.append(new_group) + for group in self.groups: + new_group = new.groups[group.id] + # update awareness, as in the reaction copies + new_objects = [] + for member in group.members: + if isinstance(member, Metabolite): + new_object = new.metabolites.get_by_id(member.id) + elif isinstance(member, Reaction): + new_object = new.reactions.get_by_id(member.id) + elif isinstance(member, Gene): + new_object = new.genes.get_by_id(member.id) + elif isinstance(member, Group): + new_object = new.genes.get_by_id(member.id) + else: + raise TypeError( + "The group member {!r} is unexpectedly not a " + "metabolite, reaction, gene, nor another " + "group.".format(member)) + new_objects.append(new_object) + new_group.add_members(new_objects) + try: new._solver = deepcopy(self.solver) # Cplex has an issue with deep copies @@ -409,6 +451,11 @@ def remove_metabolites(self, metabolite_list, destructive=False): for x in metabolite_list: x._model = None + # remove reference to the metabolite in all groups + associated_groups = self.get_associated_groups(x) + for group in associated_groups: + group.remove_members(x) + if not destructive: for the_reaction in list(x._reaction): the_coefficient = the_reaction._metabolites[x] @@ -505,6 +552,7 @@ def add_boundary(self, metabolite, type="exchange", reaction_id=None, (0, 1000.0) >>> demand.build_reaction_string() 'atp_c --> ' + """ ub = CONFIGURATION.upper_bound if ub is None else ub lb = CONFIGURATION.lower_bound if lb is None else lb @@ -684,6 +732,100 @@ def remove_reactions(self, reactions, remove_orphans=False): if context: context(partial(self.genes.add, gene)) + # remove reference to the reaction in all groups + associated_groups = self.get_associated_groups(reaction) + for group in associated_groups: + group.remove(reaction) + + def add_groups(self, group_list): + """Add groups to the model. + + Groups with identifiers identical to a group already in the model are + ignored. + + If any group contains members that are not in the model, these members + are added to the model as well. Only metabolites, reactions, and genes + can have groups. + + Parameters + ---------- + group_list : list + A list of `cobra.Group` objects to add to the model. + """ + + def existing_filter(group): + if group.id in self.groups: + LOGGER.warning( + "Ignoring group '%s' since it already exists.", group.id) + return False + return True + + if isinstance(group_list, string_types) or \ + hasattr(group_list, "id"): + warn("need to pass in a list") + group_list = [group_list] + + pruned = DictList(filter(existing_filter, group_list)) + + for group in pruned: + group._model = self + for member in group.members: + # If the member is not associated with the model, add it + if isinstance(member, Metabolite): + if member not in self.metabolites: + self.add_metabolites([member]) + if isinstance(member, Reaction): + if member not in self.reactions: + self.add_reactions([member]) + # TODO(midnighter): `add_genes` method does not exist. + # if isinstance(member, Gene): + # if member not in self.genes: + # self.add_genes([member]) + + self.groups += [group] + + def remove_groups(self, group_list): + """Remove groups from the model. + + Members of each group are not removed + from the model (i.e. metabolites, reactions, and genes in the group + stay in the model after any groups containing them are removed). + + Parameters + ---------- + group_list : list + A list of `cobra.Group` objects to remove from the model. + """ + + if isinstance(group_list, string_types) or \ + hasattr(group_list, "id"): + warn("need to pass in a list") + group_list = [group_list] + + for group in group_list: + # make sure the group is in the model + if group.id not in self.groups: + LOGGER.warning("%r not in %r. Ignored.", group, self) + else: + self.groups.remove(group) + group._model = None + + def get_associated_groups(self, element): + """Returns a list of groups that an element (reaction, metabolite, gene) + is associated with. + + Parameters + ---------- + element: `cobra.Reaction`, `cobra.Metabolite`, or `cobra.Gene` + + Returns + ------- + list of `cobra.Group` + All groups that the provided object is a member of + """ + # check whether the element is associated with the model + return [g for g in self.groups if element in g.members] + def add_cons_vars(self, what, **kwargs): """Add constraints and variables to the model's mathematical problem. @@ -922,6 +1064,7 @@ def repair(self, rebuild_index=True, rebuild_relationships=True): self.reactions._generate_index() self.metabolites._generate_index() self.genes._generate_index() + self.groups._generate_index() if rebuild_relationships: for met in self.metabolites: met._reaction.clear() @@ -932,8 +1075,9 @@ def repair(self, rebuild_index=True, rebuild_relationships=True): met._reaction.add(rxn) for gene in rxn._genes: gene._reaction.add(rxn) + # point _model to self - for l in (self.reactions, self.genes, self.metabolites): + for l in (self.reactions, self.genes, self.metabolites, self.groups): for e in l: e._model = self @@ -1108,6 +1252,9 @@ def _repr_html_(self): Number of reactions {num_reactions} + + Number of groups + {num_groups} Objective expression {objective} @@ -1120,6 +1267,7 @@ def _repr_html_(self): address='0x0%x' % id(self), num_metabolites=len(self.metabolites), num_reactions=len(self.reactions), + num_groups=len(self.groups), objective=format_long_string(str(self.objective.expression), 100), compartments=", ".join( v if v else k for k, v in iteritems(self.compartments) diff --git a/cobra/manipulation/delete.py b/cobra/manipulation/delete.py index 6650aa3d7..721a31eb7 100644 --- a/cobra/manipulation/delete.py +++ b/cobra/manipulation/delete.py @@ -230,4 +230,8 @@ def remove_genes(cobra_model, gene_list, remove_reactions=True): reaction.gene_reaction_rule = new_rule for gene in gene_set: cobra_model.genes.remove(gene) + # remove reference to the gene in all groups + associated_groups = cobra_model.get_associated_groups(gene) + for group in associated_groups: + group.remove(gene) cobra_model.remove_reactions(target_reactions) diff --git a/cobra/test/test_core/test_core_reaction.py b/cobra/test/test_core/test_core_reaction.py index 18dc2381c..892eaf985 100644 --- a/cobra/test/test_core/test_core_reaction.py +++ b/cobra/test/test_core/test_core_reaction.py @@ -289,6 +289,7 @@ def test_copy(model): for gene in copied.genes: assert gene is not model.genes.get_by_id(gene.id) assert gene.model is not model + assert len(model.get_associated_groups(copied.id)) == 0 def test_iadd(model): diff --git a/cobra/test/test_core/test_group.py b/cobra/test/test_core/test_group.py new file mode 100644 index 000000000..18d50644b --- /dev/null +++ b/cobra/test/test_core/test_group.py @@ -0,0 +1,35 @@ +# -*- coding: utf-8 -*- + +"""Test functions of model.py""" + + +import pytest + +from cobra.core import Group + + +def test_group_add_elements(model): + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + # number of member sin group should equal the number of reactions + # assigned to the group + assert len(group.members) == num_members + + # Choose an overlapping, larger subset of reactions for the group + num_total_members = 12 + reactions_for_larger_group = model.reactions[0:num_total_members] + group.add_members(reactions_for_larger_group) + assert len(group.members) == num_total_members + + +def test_group_kind(): + group = Group("arbitrary_group1") + with pytest.raises(ValueError) as excinfo: + group.kind = "non-SBML compliant group kind" + assert "Kind can only by one of:" in str(excinfo.value) + + group.kind = "collection" + assert group.kind == "collection" diff --git a/cobra/test/test_core/test_model.py b/cobra/test/test_core/test_model.py index b5b21e4c1..1f798fa5b 100644 --- a/cobra/test/test_core/test_model.py +++ b/cobra/test/test_core/test_model.py @@ -15,7 +15,7 @@ from optlang.symbolics import Zero import cobra.util.solver as su -from cobra.core import Metabolite, Model, Reaction +from cobra.core import Metabolite, Model, Reaction, Group from cobra.exceptions import OptimizationError from cobra.util.solver import SolverNotFound, set_objective, solvers @@ -324,6 +324,73 @@ def test_remove_gene(model): assert target_gene not in reaction.genes +def test_group_model_reaction_association(model): + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + model.add_groups([group]) + # group should point to and be associated with the model + assert group._model is model + assert group in model.groups + + # model.get_associated_groups should find the group for each reaction + # we added to the group + for reaction in reactions_for_group: + assert group in model.get_associated_groups(reaction) + + # remove the group from the model and check that reactions are no + # longer associated with the group + model.remove_groups([group]) + assert group not in model.groups + assert group._model is not model + for reaction in reactions_for_group: + assert group not in model.get_associated_groups(reaction) + + +def test_group_members_add_to_model(model): + # remove a few reactions from the model and add them to a new group + num_members = 5 + reactions_for_group = model.reactions[0:num_members] + model.remove_reactions(reactions_for_group, remove_orphans=False) + group = Group("arbitrary_group1") + group.add_members(reactions_for_group) + group.kind = "collection" + # the old reactions should not be in the model + for reaction in reactions_for_group: + assert reaction not in model.reactions + + # add the group to the model and check that the reactions were added + model.add_groups([group]) + assert group in model.groups + for reaction in reactions_for_group: + assert reaction in model.reactions + + +def test_group_loss_of_elements(model): + # when a metabolite, reaction, or gene is removed from a model, it + # should no longer be a member of any groups + num_members_each = 5 + elements_for_group = model.reactions[0:num_members_each] + elements_for_group.extend(model.metabolites[0:num_members_each]) + elements_for_group.extend(model.genes[0:num_members_each]) + group = Group("arbitrary_group1") + group.add_members(elements_for_group) + group.kind = "collection" + model.add_groups([group]) + + remove_met = model.metabolites[0] + model.remove_metabolites([remove_met]) + remove_rxn = model.reactions[0] + model.remove_reactions([remove_rxn]) + remove_gene = model.genes[0] + remove_gene.remove_from_model() + assert remove_met not in group.members + assert remove_rxn not in group.members + assert remove_gene not in group.members + + def test_exchange_reactions(model): assert set(model.exchanges) == set([rxn for rxn in model.reactions if rxn.id.startswith("EX")]) From a8db73e5381c801f197642f4f5cef50400162bfa Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:21:18 +0100 Subject: [PATCH 111/166] fix: update method name --- cobra/core/gene.py | 2 +- cobra/core/model.py | 2 +- cobra/manipulation/delete.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/core/gene.py b/cobra/core/gene.py index 3c2ca703e..938780d67 100644 --- a/cobra/core/gene.py +++ b/cobra/core/gene.py @@ -252,7 +252,7 @@ def remove_from_model(self, model=None, # remove reference to the gene in all groups associated_groups = self._model.get_associated_groups(self) for group in associated_groups: - group.remove(self) + group.remove_members(self) self._model.genes.remove(self) self._model = None diff --git a/cobra/core/model.py b/cobra/core/model.py index 2f5bba85a..19df7ca09 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -735,7 +735,7 @@ def remove_reactions(self, reactions, remove_orphans=False): # remove reference to the reaction in all groups associated_groups = self.get_associated_groups(reaction) for group in associated_groups: - group.remove(reaction) + group.remove_members(reaction) def add_groups(self, group_list): """Add groups to the model. diff --git a/cobra/manipulation/delete.py b/cobra/manipulation/delete.py index 721a31eb7..de7d05453 100644 --- a/cobra/manipulation/delete.py +++ b/cobra/manipulation/delete.py @@ -233,5 +233,5 @@ def remove_genes(cobra_model, gene_list, remove_reactions=True): # remove reference to the gene in all groups associated_groups = cobra_model.get_associated_groups(gene) for group in associated_groups: - group.remove(gene) + group.remove_members(gene) cobra_model.remove_reactions(target_reactions) From b15b71548c026048d79f3558c26516d742b4ca18 Mon Sep 17 00:00:00 2001 From: "Moritz E. Beber" Date: Wed, 27 Feb 2019 15:21:44 +0100 Subject: [PATCH 112/166] chore: update model files --- cobra/test/data/iJO1366.pickle | Bin 1810487 -> 1735258 bytes cobra/test/data/mini.json | 10 +-- cobra/test/data/mini.mat | Bin 17688 -> 17600 bytes cobra/test/data/mini.pickle | Bin 33312 -> 31609 bytes cobra/test/data/mini_cobra.xml | 90 ++++++++++++------------- cobra/test/data/mini_fbc1.xml | 54 +++++++-------- cobra/test/data/mini_fbc2.xml.gz | Bin 5729 -> 5729 bytes cobra/test/data/raven.pickle | Bin 13310 -> 11551 bytes cobra/test/data/salmonella.pickle | Bin 2151186 -> 2076812 bytes cobra/test/data/textbook_fva.json | 2 +- cobra/test/data/textbook_pfba_fva.json | 2 +- cobra/test/data/update_pickles.py | 4 ++ 12 files changed, 83 insertions(+), 79 deletions(-) diff --git a/cobra/test/data/iJO1366.pickle b/cobra/test/data/iJO1366.pickle index 2e89067fafd2f50e371f66e91343435f3ae041af..c08a8b3e8d9c684fc4fdab14b4728111f833dc70 100644 GIT binary patch literal 1735258 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zDR;sYU5|KPZXly)if&}0H|Pm#PR*u6O8XdEQA4Mo<|>+la{7A2)2n|?=G_gGvyY-c zSjEU<`I9r8>?t>aMm=&f7=B}(n?k)g8h7kQlh==v3sw3FUQwktC&&!=eyqdfV(Y6Y=vqht#?czhr>Feh`oU~#6;Ac+n z=FJYq?cu9bH{;oI@Hg=29h`ZzBW|5rr*b?m>sGGgWxWb_>E>ouxUDv~e&t}4C$~X` zOW1N7R+2Eoxmgu@U2z^O9S^yUD)bcOHm-0soZF|%_?loxy>tl8M!U^ zW2V$b(a&T~$h}BWKWBO$B5f6ptkpQN!r`H6WvT(GTB>knulzU_R+F0cSNI)XeFvx< z#8kFKwJ%(`$<;1uZ5SJwO{6&`E;#SRMpi;kOjkmP;pKjX-~Cc$h!JC=VfRN?A?*bmAluC*)yZ1$hLa64UFQ Pj3|#%3=bNd>YM$4GS4t> diff --git a/cobra/test/data/mini_cobra.xml b/cobra/test/data/mini_cobra.xml index 48b02294b..91a80a707 100644 --- a/cobra/test/data/mini_cobra.xml +++ b/cobra/test/data/mini_cobra.xml @@ -206,8 +206,8 @@ - + @@ -215,8 +215,8 @@ - + @@ -224,7 +224,7 @@ -

GENE_ASSOCIATION: b3603 or b2975

+

GENE ASSOCIATION: b3603 or b2975

 @@ -232,8 +232,8 @@ - + @@ -241,8 +241,8 @@ - + @@ -250,15 +250,15 @@ -

GENE_ASSOCIATION: b2779

+

GENE ASSOCIATION: b2779

 - + @@ -266,8 +266,8 @@ - + @@ -285,8 +285,8 @@ - + @@ -304,8 +304,8 @@ - + @@ -323,8 +323,8 @@ - + @@ -332,15 +332,15 @@ -

GENE_ASSOCIATION: b1773 or b2097 or b2925

+

GENE ASSOCIATION: b1773 or b2097 or b2925

 - + @@ -348,8 +348,8 @@ - + @@ -357,18 +357,18 @@ -

GENE_ASSOCIATION: b1779

+

GENE ASSOCIATION: b1779

 - + - + @@ -376,8 +376,8 @@ - + @@ -385,12 +385,12 @@ -

GENE_ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

+

GENE ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

 - + @@ -402,8 +402,8 @@ - + @@ -411,7 +411,7 @@ -

GENE_ASSOCIATION: b0875 or s0001

+

GENE ASSOCIATION: b0875 or s0001

 @@ -426,8 +426,8 @@ - + @@ -435,17 +435,17 @@ -

GENE_ASSOCIATION: b2133 or b1380

+

GENE ASSOCIATION: b2133 or b1380

 - + - + @@ -453,8 +453,8 @@ - + @@ -462,12 +462,12 @@ -

GENE_ASSOCIATION: b3916 or b1723

+

GENE ASSOCIATION: b3916 or b1723

 - + @@ -480,8 +480,8 @@ - + @@ -489,7 +489,7 @@ -

GENE_ASSOCIATION: b4025

+

GENE ASSOCIATION: b4025

 @@ -504,8 +504,8 @@ - + @@ -513,12 +513,12 @@ -

GENE_ASSOCIATION: b2926

+

GENE ASSOCIATION: b2926

 - + @@ -530,8 +530,8 @@ - + @@ -539,7 +539,7 @@ -

GENE_ASSOCIATION: b4395 or b3612 or b0755

+

GENE ASSOCIATION: b4395 or b3612 or b0755

 @@ -554,8 +554,8 @@ - + @@ -563,7 +563,7 @@ -

GENE_ASSOCIATION: b2987 or b3493

+

GENE ASSOCIATION: b2987 or b3493

 @@ -571,8 +571,8 @@ - + @@ -580,8 +580,8 @@ - + @@ -589,13 +589,13 @@ -

GENE_ASSOCIATION: b1854 or b1676

+

GENE ASSOCIATION: b1854 or b1676

 - + @@ -607,8 +607,8 @@ - + @@ -616,7 +616,7 @@ -

GENE_ASSOCIATION: b3919

+

GENE ASSOCIATION: b3919

 @@ -631,8 +631,8 @@ - + diff --git a/cobra/test/data/mini_fbc1.xml b/cobra/test/data/mini_fbc1.xml index 58fb4bc9c..02ae563bf 100644 --- a/cobra/test/data/mini_fbc1.xml +++ b/cobra/test/data/mini_fbc1.xml @@ -313,14 +313,14 @@ - + -

GENE_ASSOCIATION: b3603 or b2975

+

GENE ASSOCIATION: b3603 or b2975

 @@ -328,22 +328,22 @@ - + -

GENE_ASSOCIATION: b2779

+

GENE ASSOCIATION: b2779

 - + @@ -373,43 +373,43 @@ -

GENE_ASSOCIATION: b1773 or b2097 or b2925

+

GENE ASSOCIATION: b1773 or b2097 or b2925

 - + -

GENE_ASSOCIATION: b1779

+

GENE ASSOCIATION: b1779

 - + - + -

GENE_ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

+

GENE ASSOCIATION: ( b2417 and b1621 and b2415 and b2416 ) or ( b2417 and b1101 and b2415 and b2416 ) or ( b1817 and b1818 and b1819 and b2415 and b2416 )

 - + @@ -419,7 +419,7 @@ -

GENE_ASSOCIATION: b0875 or s0001

+

GENE ASSOCIATION: b0875 or s0001

 @@ -432,28 +432,28 @@ -

GENE_ASSOCIATION: b2133 or b1380

+

GENE ASSOCIATION: b2133 or b1380

 - + - + -

GENE_ASSOCIATION: b3916 or b1723

+

GENE ASSOCIATION: b3916 or b1723

 - + @@ -464,7 +464,7 @@ -

GENE_ASSOCIATION: b4025

+

GENE ASSOCIATION: b4025

 @@ -477,12 +477,12 @@ -

GENE_ASSOCIATION: b2926

+

GENE ASSOCIATION: b2926

 - + @@ -492,7 +492,7 @@ -

GENE_ASSOCIATION: b4395 or b3612 or b0755

+

GENE ASSOCIATION: b4395 or b3612 or b0755

 @@ -505,7 +505,7 @@ -

GENE_ASSOCIATION: b2987 or b3493

+

GENE ASSOCIATION: b2987 or b3493

 @@ -513,20 +513,20 @@ - + -

GENE_ASSOCIATION: b1854 or b1676

+

GENE ASSOCIATION: b1854 or b1676

 - + @@ -536,7 +536,7 @@ -

GENE_ASSOCIATION: b3919

+

GENE ASSOCIATION: b3919

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zLFldDb<9(a$Ty9*j*=(fX-7Kr>4ih_HGds$44gsa#(<|(@~ArNC{0;&_UPpL1AUV^ zd-t~_CCSIrD|wBabMzu3%T&E>Z;`*cl1Ek2z39$fYu~cvo@)pAQ*j?v7dWDMcx>Hn zZGFX(^ShKI{ZgTle2uT@eo%3tBk~vTyP5OkN_IqV{dHscjQLf3E%(V~Iifb*HXV6! w%1ge;%^7x}LvMj45316RbjEUh{ov2D Date: Wed, 27 Feb 2019 15:25:58 +0100 Subject: [PATCH 113/166] fixing pep8 issues --- cobra/io/sbmlnew.py | 172 +++++++++++++++++------------ cobra/test/test_io/test_sbmlnew.py | 6 +- 2 files changed, 108 insertions(+), 70 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 84812ca19..1da95ddc8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -49,10 +49,14 @@ class CobraSBMLError(Exception): Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", - [Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, exponent=1), - Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, exponent=-1), - Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1)] - ) + [ + Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, + exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, + exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, + exponent=-1) + ]) # ---------------------------------------------------------- # Functions for id replacements (import/export) # ---------------------------------------------------------- @@ -152,13 +156,15 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """ try: doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) + return _sbml_to_model(doc, number=number, + f_replace=f_replace, **kwargs) except Exception: print(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a detailed " - "report using the `cobra.io.sbml3.validate_sbml_model` function " - "or using the online validator at http://sbml.org/validator") + "Something went wrong reading the SBML model. You can get a " + "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "function or using the online validator at " + "http://sbml.org/validator") def _get_doc_from_filename(filename): @@ -186,7 +192,8 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_REPLACE, **kwargs): +def write_sbml_model(cobra_model, filename, use_fbc_package=True, + f_replace=F_REPLACE, **kwargs): """Writes cobra model to filename. The created model is SBML level 3 version 1 (L1V3) with @@ -218,8 +225,8 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, f_replace=F_RE if not use_fbc_package: # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2, using legacy writer. No support from " - "here on.") + LOGGER.warning("Constrained based models should be stored with fbc-v2," + " using legacy writer. No support from here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) else: doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) @@ -260,10 +267,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): fbc_version = doc_fbc.getPackageVersion() if fbc_version == 1: - LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded using fbc-v2)") + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" + " using fbc-v2)") conversion_properties = libsbml.ConversionProperties() - conversion_properties.addOption( - "convert fbc v1 to fbc v2", True, "Convert FBC-v1 model to FBC-v2 model") + conversion_properties.addOption("convert fbc v1 to fbc v2", True, + "Convert FBC-v1 model to FBC-v2") result = doc.convert(conversion_properties) if result != libsbml.LIBSBML_OPERATION_SUCCESS: raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") @@ -298,7 +306,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly discouraged '%s" % s) + LOGGER.warning("Use of charge attribute is highly " + "discouraged '%s" % s) met.charge = s.getCharge() else: if met.notes and 'CHARGE' in met.notes: @@ -325,7 +334,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): # type: libsbml.GeneProduct + for gp in model_fbc.getListOfGeneProducts(): gid = gp.id if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) @@ -337,17 +346,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cmodel.genes.append(gene) # GPR rules - def process_association(association): + def process_association(ass): """ Recursively convert gpr association to a gpr string. """ - if association.isFbcOr(): + if ass.isFbcOr(): return " ".join( - ["(", ' or '.join(process_association(c) for c in association.getListOfAssociations()), ")"] + ["(", ' or '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"] ) - elif association.isFbcAnd(): + elif ass.isFbcAnd(): return " ".join( - ["(", ' and '.join(process_association(c) for c in association.getListOfAssociations()), ")"]) - elif association.isGeneProductRef(): - gid = association.getGeneProduct() + ["(", ' and '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"]) + elif ass.isGeneProductRef(): + gid = ass.getGeneProduct() if f_replace and F_GENE in f_replace: return f_replace[F_GENE](gid) else: @@ -373,20 +384,24 @@ def process_association(association): if r_fbc: # information in fbc # FIXME: remove code duplication in this section - lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") - ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), + "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), + "upperFluxBound") p_lb = model.getParameter(lb_id) p_ub = model.getParameter(ub_id) if p_lb.constant and (p_lb.value is not None): reaction.lower_bound = p_lb.value else: - raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_lb, r)) + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_lb, r)) if p_ub.constant and (p_ub.value is not None): reaction.upper_bound = p_ub.value else: - raise CobraSBMLError("No constant bound '%s' for reaction '%s" % (p_ub, r)) + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_ub, r)) elif r.isSetKineticLaw(): # sometime information encoded in kinetic laws @@ -395,12 +410,12 @@ def process_association(association): if p_lb: reaction.lower_bound = p_lb.value else: - raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) p_ub = klaw.getParameter("UPPER_BOUND") if p_ub: reaction.upper_bound = p_ub.value else: - raise CobraSBMLError("Missing flux bounds on reaction '%s'" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -413,26 +428,30 @@ def process_association(association): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + stoichiometry[sid] -= number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, sref.stoichiometry, "stoichiometry")) + stoichiometry[sid] += number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) + LOGGER.warning("Boundary metabolite '%s' used in " + "reaction '%s'" % (met_id, reaction.id)) continue try: metabolite = cmodel.metabolites.get_by_id(met_id) except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) + LOGGER.warning("Ignoring unknown metabolite '%s' in " + "reaction %s" % (met_id, reaction.id)) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -440,9 +459,11 @@ def process_association(association): # GPR if r_fbc: gpr = '' - gpa = r_fbc.getGeneProductAssociation() # type: libsbml.GeneProductAssociation + # type: libsbml.GeneProductAssociation + gpa = r_fbc.getGeneProductAssociation() if gpa is not None: - association = gpa.getAssociation() # type: libsbml.FbcAssociation + # type: libsbml.FbcAssociation + association = gpa.getAssociation() gpr = process_association(association) else: # fallback to notes information @@ -463,7 +484,8 @@ def process_association(association): # Objective if model_fbc: - obj_list = model_fbc.getListOfObjectives() # type: libsbml.ListOfObjectives + # type: libsbml.ListOfObjectives + obj_list = model_fbc.getListOfObjectives() if obj_list is None: LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: @@ -477,16 +499,20 @@ def process_association(association): coefficients = {} - for flux_obj in obj.getListOfFluxObjectives(): # type: libsbml.FluxObjective + # type: libsbml.FluxObjective + for flux_obj in obj.getListOfFluxObjectives(): rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: objective_reaction = cmodel.reactions.get_by_id(rid) except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rid) + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) try: - coefficients[objective_reaction] = number(flux_obj.getCoefficient()) + coefficients[objective_reaction] = number( + flux_obj.getCoefficient() + ) except ValueError as e: LOGGER.warning(str(e)) set_objective(cmodel, coefficients) @@ -531,7 +557,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Units if units: - flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: unit = flux_udef.createUnit() # type: libsbml.Unit @@ -594,9 +621,12 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): min_value = LOWER_BOUND max_value = UPPER_BOUND - _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=UPPER_BOUND_ID, value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=LOWER_BOUND_ID, + value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, + value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, + value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments for cid, name in iteritems(cobra_model.compartments): @@ -684,7 +714,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - gpa = r_fbc.createGeneProductAssociation() # type: libsbml.GeneProductAssociation + # type: libsbml.GeneProductAssociation + gpa = r_fbc.createGeneProductAssociation() # replace ids if f_replace and F_GENE_REV in f_replace: tokens = gpr.split(' ') @@ -697,7 +728,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: - flux_obj = objective.createFluxObjective() # type: libsbml.FluxObjective + # type: libsbml.FluxObjective + flux_obj = objective.createFluxObjective() flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -751,10 +783,13 @@ def _parse_notes(notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", - "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", "BQB_UNKNOWN") +BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN") def annotate_cobra_from_sbase(cobj, sbase): @@ -785,19 +820,12 @@ def annotate_cobra_from_sbase(cobj, sbase): for k in range(cvterm.getNumResources()): uri = cvterm.getResourceURI(k) - # matches = re.findall(URL_IDENTIFIERS_PATTERN, uri) - # if len(matches) == 0: - # LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - # % uri) - # continue - # provider, identifier = matches[0] - # FIXME: read and store the qualifier tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": - LOGGER.warning("%s does not conform to http(s)://identifiers.org/collection/id" - % uri) + LOGGER.warning("%s does not conform to " + "http(s)://identifiers.org/collection/id" % uri) continue provider, identifier = tokens[3], tokens[4] @@ -834,7 +862,8 @@ def annotate_sbase_from_cobra(sbase, cobj): for provider, identifiers in iteritems(cobj.annotation): if provider in ["SBO", "sbo"]: if provider == "SBO": - logging.warning("'SBO' provider is deprecated, use 'sbo' provider instead") + logging.warning("'SBO' provider is deprecated, " + "use 'sbo' provider instead") sbase.setSBOTerm(identifiers) else: if isinstance(identifiers, string_types): @@ -848,8 +877,10 @@ def annotate_sbase_from_cobra(sbase, cobj): elif qualifier_type == libsbml.MODEL_QUALIFIER: cv.setModelQualifierType(qualifier) else: - raise CobraSBMLError('Unsupported qualifier: {}'.format(qualifier)) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, + identifier)) sbase.addCVTerm(cv) @@ -892,9 +923,11 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, If the file is not a valid SBML Level 3 file with FBC. """ # store errors - errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} + errors = {key: [] for key in ("validator", "warnings", "other", + "SBML errors")} if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", "SBML_WARNING"]: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: errors[key] = [] def err(err_msg, group="validator"): @@ -908,8 +941,10 @@ def err(err_msg, group="validator"): if use_libsbml: # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, check_modeling_practice) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) # validate the document if internal_consistency: @@ -968,7 +1003,8 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), 'code', + k, error.getCategoryAsString(), package, error.getLine(), + 'code', '-' * 60, error.getSeverityAsString(), error.getShortMessage(), error.getMessage()) diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py index 3d03d8f8c..2871a3675 100644 --- a/cobra/test/test_io/test_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -93,7 +93,8 @@ def compare_models(cls, name, model1, model2): # ensure they have the same solution max solution1 = model1.optimize() solution2 = model2.optimize() - assert abs(solution1.objective_value - solution2.objective_value) < 0.001 + assert abs(solution1.objective_value - + solution2.objective_value) < 0.001 # ensure the references are correct assert model2.metabolites[0]._model is model2 assert model2.reactions[0]._model is model2 @@ -103,7 +104,8 @@ def compare_models(cls, name, model1, model2): def extra_comparisons(cls, name, model1, model2): assert model1.compartments == model2.compartments - # FIXME: problems of duplicate annotations in test data ('cas': ['56-65-5', '56-65-5']) + # FIXME: problems of duplicate annotations in test data + # ('cas': ['56-65-5', '56-65-5']) # assert dict(model1.metabolites[4].annotation) == dict( # model2.metabolites[4].annotation) d1 = model1.reactions[4].annotation From 56af0bfb2ef8c6a7a856208d2a5fa4027f8dcdfb Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 15:38:45 +0100 Subject: [PATCH 114/166] fixing pep8 issues --- cobra/test/test_io/test_sbmlnew.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py index 2871a3675..3fe91e560 100644 --- a/cobra/test/test_io/test_sbmlnew.py +++ b/cobra/test/test_io/test_sbmlnew.py @@ -158,7 +158,7 @@ def io_trial(request, data_directory): reference_model = None if request.param.reference_file: with open(join(data_directory, request.param.reference_file), - "rb") as infile: + "rb") as infile: reference_model = load(infile) test_model = request.param.read_function(join(data_directory, request.param.test_file)) From 9578cd117a44846177cf6cd0527800a70e49350a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 27 Feb 2019 16:03:59 +0100 Subject: [PATCH 115/166] latest changes --- cobra/io/sbmlnew.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 1da95ddc8..f5a6a6786 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -783,13 +783,13 @@ def _parse_notes(notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set("BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", +BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", "BQB_IS_ENCODED_BY", "BQB_ENCODES", "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN") + "BQB_UNKNOWN"]) def annotate_cobra_from_sbase(cobj, sbase): @@ -834,7 +834,8 @@ def annotate_cobra_from_sbase(cobj, sbase): annotation[provider] = [annotation[provider]] annotation[provider].append(identifier) else: - annotation[provider] = [identifier] + # FIXME: always in list + annotation[provider] = identifier def annotate_sbase_from_cobra(sbase, cobj): From 1f13f376768e849678475754cec5c451eb7a2d8f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 11:13:06 +0100 Subject: [PATCH 116/166] fixme comments added --- cobra/io/sbmlnew.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f5a6a6786..84acc252c 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -5,6 +5,10 @@ - The SBML exporter writes SBML L3 models. - Annotation information is stored on the cobrapy objects - Information from the group package is read + + +TODO: read and write from filehandle + """ from __future__ import absolute_import @@ -178,6 +182,8 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ + # FIXME: read and write from filehandle + if os.path.exists(filename): doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument elif isinstance(filename, string_types): From dfe468d4f25a54195daa0b42c907ebb0fa4fc40e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 12:18:47 +0100 Subject: [PATCH 117/166] reading SBML meta information --- cobra/io/sbmlnew.py | 78 +++++++++++++++++++++++++++++++++++---------- 1 file changed, 62 insertions(+), 16 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 84acc252c..f5da6fbc3 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -29,6 +29,7 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 + class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -286,6 +287,49 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cmodel = Model(model.id) cmodel.name = model.name + # meta information + meta = { + + "level": model.getLevel(), + "version": model.getVersion(), + "packages": [] + } + # History + creators = [] + created = None + if model.isSetModelHistory(): + history = model.getModelHistory() # type: libsbml.ModelHistory + + if history.isSetCreatedDate(): + created = history.getCreatedDate() + + for c in history.getListCreators(): # type: libsbml.ModelCreator + creators.append({ + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "email": c.getEmail() if c.isSetEmail() else None, + }) + + meta["creators"] = creators + meta["created"] = created + + info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) + packages = {} + for k in range(doc.getNumPlugins()): + plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin + key, value = plugin.getPackageName(), plugin.getPackageVersion() + packages[key] = value + info += ", {}-v{}".format(key, value) + + meta["packages"] = packages + meta["info"] = info + cmodel._sbml = meta + + # notes and annotations + cmodel.notes = _parse_notes(model.getNotesString()) + annotate_cobra_from_sbase(cmodel, model) + # Compartments cmodel.compartments = {c.id: c.name for c in model.compartments} @@ -299,12 +343,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name + met.notes = _parse_notes(s.getNotesString()) + annotate_cobra_from_sbase(met, s) + met.compartment = s.compartment - # parse notes in notes dictionary - notes = s.getNotesString() - if notes and len(notes) > 0: - met.notes = _parse_notes(notes) s_fbc = s.getPlugin("fbc") if s_fbc: @@ -333,7 +376,6 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): if s.getBoundaryCondition() is True: boundary_ids.add(s.id) - annotate_cobra_from_sbase(met, s) metabolites.append(met) cmodel.add_metabolites(metabolites) @@ -465,8 +507,7 @@ def process_association(ass): # GPR if r_fbc: gpr = '' - # type: libsbml.GeneProductAssociation - gpa = r_fbc.getGeneProductAssociation() + gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation if gpa is not None: # type: libsbml.FbcAssociation association = gpa.getAssociation() @@ -482,6 +523,7 @@ def process_association(ass): gpr = gpr[1:-1].strip() reaction.gene_reaction_rule = gpr + print("read:", gpr) try: cmodel.add_reactions(reactions) @@ -490,8 +532,7 @@ def process_association(ass): # Objective if model_fbc: - # type: libsbml.ListOfObjectives - obj_list = model_fbc.getListOfObjectives() + obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives if obj_list is None: LOGGER.warning("listOfObjectives element not found") elif obj_list.size() == 0: @@ -505,8 +546,7 @@ def process_association(ass): coefficients = {} - # type: libsbml.FluxObjective - for flux_obj in obj.getListOfFluxObjectives(): + for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) @@ -730,7 +770,10 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): tokens[k] = f_replace[F_GENE_REV](tokens[k]) gpr = " ".join(tokens) - gpa.setAssociation(gpr) + + res = gpa.setAssociation(gpr) + print("write", gpr, res) + # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: @@ -777,10 +820,13 @@ def _parse_notes(notes): ------- dict of notes """ - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} + if notes and len(notes) > 0: + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} # ---------------------- From 0dc3a4878ff3c88c8975147d20cb95a52fad4849 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 12:55:54 +0100 Subject: [PATCH 118/166] simplified handling of annotations and notes --- cobra/io/sbmlnew.py | 80 ++++++++++++++++++++++----------------------- 1 file changed, 39 insertions(+), 41 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index f5da6fbc3..8b56aa01b 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,9 +6,6 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read - -TODO: read and write from filehandle - """ from __future__ import absolute_import @@ -29,7 +26,6 @@ from .sbml import write_cobra_model_to_sbml_file as write_sbml2 - class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -313,6 +309,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["creators"] = creators meta["created"] = created + meta["notes"] = _parse_notes(doc) info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) packages = {} @@ -322,13 +319,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): packages[key] = value info += ", {}-v{}".format(key, value) - meta["packages"] = packages meta["info"] = info + meta["packages"] = packages + meta["notes"] = _parse_notes(doc) + meta["annotation"] = _parse_annotations(doc) cmodel._sbml = meta # notes and annotations - cmodel.notes = _parse_notes(model.getNotesString()) - annotate_cobra_from_sbase(cmodel, model) + cmodel.notes = _parse_notes(model) + cmodel.annotation = _parse_annotations(model) # Compartments cmodel.compartments = {c.id: c.name for c in model.compartments} @@ -343,13 +342,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name - met.notes = _parse_notes(s.getNotesString()) - annotate_cobra_from_sbase(met, s) - + met.notes = _parse_notes(s) + met.annotation = _parse_annotations(s) met.compartment = s.compartment - - s_fbc = s.getPlugin("fbc") + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin if s_fbc: met.charge = s_fbc.getCharge() met.formula = s_fbc.getChemicalFormula() @@ -382,15 +379,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): + for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct gid = gp.id if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) gene = Gene(gid) gene.name = gp.name if gene.name is None: - gene.name = gp.get - annotate_cobra_from_sbase(gene, gp) + gene.name = gp.getId() + gene.annotation = _parse_annotations(gp) + gene.notes = _parse_notes(gp) + cmodel.genes.append(gene) # GPR rules @@ -420,18 +419,13 @@ def process_association(ass): rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) reaction.name = r.name - annotate_cobra_from_sbase(reaction, r) - - # parse notes in notes dictionary - notes = r.getNotesString() - if notes and len(notes) > 0: - reaction.notes = _parse_notes(notes) + reaction.annotation = _parse_annotations(r) + reaction.notes = _parse_notes(r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin if r_fbc: - # information in fbc - # FIXME: remove code duplication in this section + # bounds in fbc lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), @@ -452,7 +446,7 @@ def process_association(ass): "reaction '%s" % (p_ub, r)) elif r.isSetKineticLaw(): - # sometime information encoded in kinetic laws + # some legacy models encode bounds in kinetic laws klaw = r.getKineticLaw() # type: libsbml.KineticLaw p_lb = klaw.getParameter("LOWER_BOUND") if p_lb: @@ -470,7 +464,7 @@ def process_association(ass): reactions.append(reaction) - # parse equation (stochiomtry) + # parse equation stoichiometry = defaultdict(lambda: 0) for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -491,6 +485,10 @@ def process_association(ass): # needs to have keys of metabolite objects, not ids object_stoichiometry = {} for met_id in stoichiometry: + + # FIXME: THIS IS INCORRECT BEHAVIOUR + # boundary species must be created but additional exchange + # reactions must be added to the model if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " "reaction '%s'" % (met_id, reaction.id)) @@ -523,12 +521,8 @@ def process_association(ass): gpr = gpr[1:-1].strip() reaction.gene_reaction_rule = gpr - print("read:", gpr) - try: - cmodel.add_reactions(reactions) - except ValueError as e: - LOGGER.warning(str(e)) + cmodel.add_reactions(reactions) # Objective if model_fbc: @@ -809,17 +803,21 @@ def _check_required(sbase, value, attribute): return value -def _parse_notes(notes): +# ---------------------- +# Notes & Annotations +# ---------------------- +def _parse_notes(sbase): """Creates dictionary of notes. Parameters ---------- - notes : + sbase : libsbml.SBase Returns ------- dict of notes """ + notes = sbase.getNotesString() if notes and len(notes) > 0: pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) @@ -829,9 +827,6 @@ def _parse_notes(notes): return {} -# ---------------------- -# Annotations -# ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" @@ -844,20 +839,21 @@ def _parse_notes(notes): "BQB_UNKNOWN"]) -def annotate_cobra_from_sbase(cobj, sbase): - """Annotate a cobra object from a given SBase object. +def _parse_annotations(sbase): + """Parses cobra annotations from a given SBase object. Annotations are dictionaries with the providers as keys. - Parameters ---------- - cobj : cobra object (Reaction, Metabolite, Compartment, Model) - Cobra core object on which the annotations are stored. sbase : libsbml.SBase SBase from which the SBML annotations are read + + Returns + ------- + dict (annotation dictionary) """ - annotation = cobj.annotation + annotation = {} # SBO term if sbase.isSetSBOTerm(): @@ -889,6 +885,8 @@ def annotate_cobra_from_sbase(cobj, sbase): # FIXME: always in list annotation[provider] = identifier + return annotation + def annotate_sbase_from_cobra(sbase, cobj): """Annotate SBase based on cobra object annotations. From 5e929dcfa8f0a77e392e4df301c0572094f5bac6 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 14:08:46 +0100 Subject: [PATCH 119/166] support for filehandles --- cobra/io/sbmlnew.py | 27 +++++++++++++++++---------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 8b56aa01b..aaba22c70 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -141,7 +141,7 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): Parameters ---------- - filename : path to SBML file or SBML string + filename : path to SBML file, or SBML string, or SBML file handle SBML which is read into cobra model number: data type of stoichiometry: {float, int} In which data type should the stoichiometry be parsed. @@ -154,6 +154,13 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): Returns ------- cobra.core.Model + + Notes + ----- + Provided file handles cannot be opened in binary mode, i.e., use + with open(path, "r" as f): + read_sbml_model(f) + File handles to compressed files are not supported yet. """ try: doc = _get_doc_from_filename(filename) @@ -173,19 +180,19 @@ def _get_doc_from_filename(filename): Parameters ---------- - filename : path to SBML file or SBML string + filename : path to SBML, or SBML string, or filehandle Returns ------- libsbml.SBMLDocument """ - # FIXME: read and write from filehandle - - if os.path.exists(filename): - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument - elif isinstance(filename, string_types): - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) + if isinstance(filename, string_types): + if os.path.exists(filename): + # SBML as file + doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + else: + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) elif hasattr(filename, "read"): # File handle doc = libsbml.readSBMLFromString(filename.read()) @@ -229,7 +236,7 @@ def write_sbml_model(cobra_model, filename, use_fbc_package=True, # FIXME: get completely rid of the legacy non-sense # legacy cobra without fbc LOGGER.warning("Constrained based models should be stored with fbc-v2," - " using legacy writer. No support from here on.") + "By setting 'use_fbc_package' using legacy writer. No support from here on.") write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) else: doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) From 25748651e99ceb3b3bec016507dcc15218a206e4 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 15:04:55 +0100 Subject: [PATCH 120/166] updated handling of notes and meta information --- cobra/io/sbmlnew.py | 218 +++++++++++++++++++++++++++----------------- 1 file changed, 133 insertions(+), 85 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index aaba22c70..e0676fc49 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,6 +6,14 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read +TODO: support writing to file handles +TODO: fix failing tests + +TODO: update annotation format (and support qualifiers) +TODO: write groups information +TODO: read groups information +TODO: write compartment annotations and notes +TODO: support compression on file handles """ from __future__ import absolute_import @@ -23,8 +31,6 @@ from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula -from .sbml import write_cobra_model_to_sbml_file as write_sbml2 - class CobraSBMLError(Exception): """ SBML error class. """ @@ -111,9 +117,9 @@ def _f_reaction_rev(s, prefix="R_"): } -# ---------------------------------------------------------- - - +# ---------------------- +# Read SBML +# ---------------------- def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """Reads SBML model from given filename. @@ -202,47 +208,6 @@ def _get_doc_from_filename(filename): return doc -def write_sbml_model(cobra_model, filename, use_fbc_package=True, - f_replace=F_REPLACE, **kwargs): - """Writes cobra model to filename. - - The created model is SBML level 3 version 1 (L1V3) with - fbc package v2 (fbc-v2). - - If the given filename ends with the suffix ".gz" (for example, - "myfile.xml.gz"), libSBML assumes the caller wants the file to be - written compressed in gzip format. Similarly, if the given filename - ends with ".zip" or ".bz2", libSBML assumes the caller wants the - file to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be written uncompressed. Special - considerations for the zip format: If the given filename ends with - ".zip", the file placed in the zip archive will have the suffix - ".xml" or ".sbml". For example, the file in the zip archive will - be named "test.xml" if the given filename is "test.xml.zip" or - "test.zip". Similarly, the filename in the archive will be - "test.sbml" if the given filename is "test.sbml.zip". - - Parameters - ---------- - cobra_model : cobra.core.Model - Model instance which is written to SBML - filename : string - path to which the model is written - use_fbc_package : boolean {True, False} - should the fbc package be used - f_replace: dict of replacement functions for id replacement - """ - if not use_fbc_package: - # FIXME: get completely rid of the legacy non-sense - # legacy cobra without fbc - LOGGER.warning("Constrained based models should be stored with fbc-v2," - "By setting 'use_fbc_package' using legacy writer. No support from here on.") - write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - else: - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) - - def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): """Creates cobra model from SBMLDocument. @@ -287,12 +252,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model - cmodel = Model(model.id) - cmodel.name = model.name + cobra_model = Model(model.id) + cobra_model.name = model.name # meta information meta = { - + "model.id": model.getId(), "level": model.getLevel(), "version": model.getVersion(), "packages": [] @@ -317,27 +282,31 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["creators"] = creators meta["created"] = created meta["notes"] = _parse_notes(doc) + meta["notes"] = _parse_notes(doc) + meta["annotation"] = _parse_annotations(doc) - info = "SBML L{}V{}".format(model.getLevel(), model.getVersion()) + info = "<{}> SBML L{}V{}".format(model.getId(), + model.getLevel(), model.getVersion()) packages = {} for k in range(doc.getNumPlugins()): plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin key, value = plugin.getPackageName(), plugin.getPackageVersion() packages[key] = value info += ", {}-v{}".format(key, value) - + if key not in ["fbc", "groups"]: + LOGGER.warning("SBML package '{}' not supported by cobrapy," + "information is not parsed".format(key)) meta["info"] = info meta["packages"] = packages - meta["notes"] = _parse_notes(doc) - meta["annotation"] = _parse_annotations(doc) - cmodel._sbml = meta + cobra_model._sbml = meta + print("READ", cobra_model._sbml["info"]) # notes and annotations - cmodel.notes = _parse_notes(model) - cmodel.annotation = _parse_annotations(model) + cobra_model.notes = _parse_notes(model) + cobra_model.annotation = _parse_annotations(model) # Compartments - cmodel.compartments = {c.id: c.name for c in model.compartments} + cobra_model.compartments = {c.id: c.name for c in model.compartments} # Species boundary_ids = set() @@ -382,7 +351,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): metabolites.append(met) - cmodel.add_metabolites(metabolites) + cobra_model.add_metabolites(metabolites) # Genes if model_fbc: @@ -397,7 +366,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gene.annotation = _parse_annotations(gp) gene.notes = _parse_notes(gp) - cmodel.genes.append(gene) + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -501,7 +470,7 @@ def process_association(ass): "reaction '%s'" % (met_id, reaction.id)) continue try: - metabolite = cmodel.metabolites.get_by_id(met_id) + metabolite = cobra_model.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in " "reaction %s" % (met_id, reaction.id)) @@ -529,7 +498,7 @@ def process_association(ass): reaction.gene_reaction_rule = gpr - cmodel.add_reactions(reactions) + cobra_model.add_reactions(reactions) # Objective if model_fbc: @@ -552,7 +521,7 @@ def process_association(ass): if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: - objective_reaction = cmodel.reactions.get_by_id(rid) + objective_reaction = cobra_model.reactions.get_by_id(rid) except KeyError: raise CobraSBMLError("Objective reaction '%s' " "not found" % rid) @@ -562,10 +531,48 @@ def process_association(ass): ) except ValueError as e: LOGGER.warning(str(e)) - set_objective(cmodel, coefficients) - cmodel.solver.objective.direction = obj_direction + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + + # TODO: parse groups - return cmodel + return cobra_model + + +# ---------------------- +# Write SBML +# ---------------------- +def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): + """Writes cobra model to filename. + + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement + """ + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) def _model_to_sbml(cobra_model, f_replace=None, units=True): @@ -602,6 +609,29 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if cobra_model.name is not None: model.setName(cobra_model.name) + # Meta information (ModelHistory) + print("WRITE", cobra_model._sbml["info"]) + if hasattr(cobra_model, "_sbml"): + meta = cobra_model._sbml + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta: + history.setCreatedDate(meta["created"]) + if "annotation" in meta: + _sbase_annotations(doc, meta["annotation"]) + _sbase_notes(doc, meta["notes"]) + if "creators" in meta: + for creator in meta["creators"]: + c = libsbml.ModelCreator() # type: libsbml.ModelCreator + if creator.get("familyName", None): + c.setFamilyName(creator["familyName"]) + if creator.get("givenName", None): + c.setFamilyName(creator["givenName"]) + if creator.get("organisation", None): + c.setFamilyName(creator["organisation"]) + if creator.get("email", None): + c.setFamilyName(creator["email"]) + history.addCreator(c) + # Units if units: # type: libsbml.UnitDefinition @@ -676,12 +706,17 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments + # FIXME: use first class compartment model for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment c.setId(cid) c.setName(name) c.setConstant(True) + # FIXME: write annotations and notes (from first class model) + # _sbase_notes(c, com.notes) + # _sbase_annotations(c, com.annotation) + # Species for met in cobra_model.metabolites: s = model.createSpecies() # type: libsbml.Species @@ -700,7 +735,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): if met.formula is not None: s_fbc.setChemicalFormula(met.formula) - annotate_sbase_from_cobra(s, met) + _sbase_annotations(s, met.annotation) + _sbase_notes(s, met.notes) # Genes for gene in cobra_model.genes: @@ -715,7 +751,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): gp.setName(gname) gp.setLabel(gid) - annotate_sbase_from_cobra(gp, gene) + _sbase_annotations(gp, gene.annotation) + _sbase_notes(gp, gene.notes) # Objective objective = model_fbc.createObjective() # type: libsbml.Objective @@ -734,8 +771,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): r.setName(reaction.name) r.setFast(False) r.setReversible((reaction.lower_bound < 0)) - - annotate_sbase_from_cobra(r, reaction) + _sbase_annotations(r, reaction.annotation) + _sbase_notes(r, reaction.notes) # stoichiometry for metabolite, stoichiomety in iteritems(reaction._metabolites): @@ -775,7 +812,6 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): res = gpa.setAssociation(gpr) print("write", gpr, res) - # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: # type: libsbml.FluxObjective @@ -783,6 +819,8 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) + # TODO: write groups (with groups extension) + return doc @@ -811,7 +849,7 @@ def _check_required(sbase, value, attribute): # ---------------------- -# Notes & Annotations +# Notes # ---------------------- def _parse_notes(sbase): """Creates dictionary of notes. @@ -822,18 +860,27 @@ def _parse_notes(sbase): Returns ------- - dict of notes + notes str """ - notes = sbase.getNotesString() - if notes and len(notes) > 0: - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} - else: - return {} + return sbase.getNotesString() + +def _sbase_notes(sbase, notes): + """Set SBase notes based on cobra object notes. + Parameters + ---------- + sbase : libsbml.SBase + SBML object to set notes on + notes : notes object + notes information from cobra object + """ + sbase.setNotes(notes) + + +# ---------------------- +# Annotations +# ---------------------- # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" @@ -895,18 +942,18 @@ def _parse_annotations(sbase): return annotation -def annotate_sbase_from_cobra(sbase, cobj): - """Annotate SBase based on cobra object annotations. +def _sbase_annotations(sbase, annotation): + """Set SBase annotations based on cobra annotations. Parameters ---------- sbase : libsbml.SBase SBML object to annotate - cobj : cobra object + annotation : cobra annotation structure cobra object with annotation information """ - if len(cobj.annotation) == 0: + if len(annotation) == 0: return # FIXME: currently no support for qualifiers @@ -917,7 +964,7 @@ def annotate_sbase_from_cobra(sbase, cobj): sbase.setMetaId(meta_id) # rdf_items = [] - for provider, identifiers in iteritems(cobj.annotation): + for provider, identifiers in iteritems(annotation): if provider in ["SBO", "sbo"]: if provider == "SBO": logging.warning("'SBO' provider is deprecated, " @@ -939,6 +986,7 @@ def annotate_sbase_from_cobra(sbase, cobj): '%s' % qualifier) cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) + # FIXME: add a check that this worked sbase.addCVTerm(cv) From 78f7b01d699f5a402e4ddc238e9f859b74345439 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 15:28:01 +0100 Subject: [PATCH 121/166] parsing legacy notes dictionary --- cobra/io/sbmlnew.py | 49 ++++++++++++++++++++++++++++++++++++--------- 1 file changed, 39 insertions(+), 10 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index e0676fc49..c84601dad 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -319,6 +319,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met = Metabolite(sid) met.name = s.name met.notes = _parse_notes(s) + met._notes = _parse_notes_dictionary(s) met.annotation = _parse_annotations(s) met.compartment = s.compartment @@ -332,17 +333,19 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): "discouraged '%s" % s) met.charge = s.getCharge() else: - if met.notes and 'CHARGE' in met.notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s" % s) + if 'CHARGE' in met._notes: + LOGGER.warning("Use of CHARGE note is discouraged '%s," + "use fbc:charge instead" % s) try: - met.charge = int(met.notes['CHARGE']) + met.charge = int(met._notes['CHARGE']) except ValueError: # handle nan, na, NA, ... pass - if met.notes and 'FORMULA' in met.notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s" % s) - met.formula = met.notes['FORMULA'] + if 'FORMULA' in met._notes: + LOGGER.warning("Use of FORMULA note is discouraged '%s," + "use fbc:chemicalFormula instead" % s) + met.formula = met._notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model @@ -397,6 +400,7 @@ def process_association(ass): reaction.name = r.name reaction.annotation = _parse_annotations(r) reaction.notes = _parse_notes(r) + reaction._notes = _parse_notes_dictionary(r) # set bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin @@ -488,9 +492,12 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction.notes.get('GENE_ASSOCIATION', '') - if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) + gpr = reaction._notes.get('GENE_ASSOCIATION', '') + if len(gpr) > 0: + LOGGER.warning("Use of GENE_ASSOCIATION note is " + "discouraged '%s, use fbc:gpr instead" % s) + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -865,6 +872,27 @@ def _parse_notes(sbase): return sbase.getNotesString() +def _parse_notes_dictionary(sbase): + """Creates dictionary of COBRA notes. + + Parameters + ---------- + sbase : libsbml.SBase + + Returns + ------- + dict of notes + """ + notes = sbase.getNotesString() + if notes and len(notes) > 0: + pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} + + def _sbase_notes(sbase, notes): """Set SBase notes based on cobra object notes. @@ -875,7 +903,8 @@ def _sbase_notes(sbase, notes): notes : notes object notes information from cobra object """ - sbase.setNotes(notes) + if notes: + sbase.setNotes(notes) # ---------------------- From bbeca17a8c74bdf102b152d90b277d9b5e9b5ca4 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 16:54:16 +0100 Subject: [PATCH 122/166] reading legacy GENE_ASSOCIATION --- cobra/io/sbmlnew.py | 135 ++++++++++++++++++++++++++++++++------------ 1 file changed, 98 insertions(+), 37 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index c84601dad..9cae01a16 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -6,14 +6,21 @@ - Annotation information is stored on the cobrapy objects - Information from the group package is read -TODO: support writing to file handles +Parsing of fbc models was implemented as efficient as possible, whereas +(discouraged) fallback solutions are not optimized for efficiency. + + TODO: fix failing tests +TODO: support compression on file handles +TODO: support writing to file handles + + TODO: update annotation format (and support qualifiers) TODO: write groups information TODO: read groups information TODO: write compartment annotations and notes -TODO: support compression on file handles +TODO: better validation """ from __future__ import absolute_import @@ -192,10 +199,12 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ + print(filename) if isinstance(filename, string_types): if os.path.exists(filename): # SBML as file - doc = libsbml.readSBMLFromFile(filename) # type: libsbml.SBMLDocument + doc = libsbml.readSBMLFromFile( + filename) # type: libsbml.SBMLDocument else: # SBML as string representation doc = libsbml.readSBMLFromString(filename) @@ -273,10 +282,10 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in history.getListCreators(): # type: libsbml.ModelCreator creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, - "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, - "email": c.getEmail() if c.isSetEmail() else None, + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "email": c.getEmail() if c.isSetEmail() else None, }) meta["creators"] = creators @@ -286,7 +295,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): meta["annotation"] = _parse_annotations(doc) info = "<{}> SBML L{}V{}".format(model.getId(), - model.getLevel(), model.getVersion()) + model.getLevel(), model.getVersion()) packages = {} for k in range(doc.getNumPlugins()): plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin @@ -330,12 +339,13 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): else: if s.isSetCharge(): LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s" % s) + "discouraged '%s, use fbc:charge" + "instead." % s) met.charge = s.getCharge() else: if 'CHARGE' in met._notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s," - "use fbc:charge instead" % s) + LOGGER.warning("Use of CHARGE note is discouraged '%s, " + "use fbc:charge instead." % s) try: met.charge = int(met._notes['CHARGE']) except ValueError: @@ -343,8 +353,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if 'FORMULA' in met._notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s," - "use fbc:chemicalFormula instead" % s) + LOGGER.warning("Use of FORMULA note is discouraged '%s, " + "use fbc:chemicalFormula instead." % s) met.formula = met._notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly @@ -370,6 +380,26 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gene.notes = _parse_notes(gp) cobra_model.genes.append(gene) + else: + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + # fallback to notes information + + notes = _parse_notes_dictionary(reaction) + gpr = notes.get('GENE ASSOCIATION', '') + + if len(gpr) > 0: + gpr = gpr.replace("(", ";") + gpr = gpr.replace(")", ";") + gpr = gpr.replace("or", ";") + gpr = gpr.replace("and", ";") + gids = [t.strip() for t in gpr.split(';')] + # create missing genes + for gid in gids: + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -438,7 +468,11 @@ def process_association(ass): reaction.upper_bound = p_ub.value else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - LOGGER.warning("Bounds encoded in KineticLaw for '%s" % r) + + LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % r) + else: raise CobraSBMLError("No flux bounds on reaction '%s'" % r) @@ -492,9 +526,9 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction._notes.get('GENE_ASSOCIATION', '') + gpr = reaction._notes.get('GENE ASSOCIATION', '') if len(gpr) > 0: - LOGGER.warning("Use of GENE_ASSOCIATION note is " + LOGGER.warning("Use of GENE ASSOCIATION note is " "discouraged '%s, use fbc:gpr instead" % s) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -508,6 +542,8 @@ def process_association(ass): cobra_model.add_reactions(reactions) # Objective + obj_direction = "max" + coefficients = {} if model_fbc: obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives if obj_list is None: @@ -521,8 +557,6 @@ def process_association(ass): obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - coefficients = {} - for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective rid = flux_obj.getReaction() if f_replace and F_REACTION in f_replace: @@ -540,6 +574,35 @@ def process_association(ass): LOGGER.warning(str(e)) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction + else: + # some legacy models encode objective coefficients in kinetic laws + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if reaction.isSetKineticLaw(): + + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_oc = klaw.getParameter( + "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter + if p_oc: + rid = reaction.id + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id( + rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number(p_oc.value) + except ValueError as e: + LOGGER.warning(str(e)) + + LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % reaction) + + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction # TODO: parse groups @@ -805,8 +868,7 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # GPR gpr = reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: - # type: libsbml.GeneProductAssociation - gpa = r_fbc.createGeneProductAssociation() + gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation # replace ids if f_replace and F_GENE_REV in f_replace: tokens = gpr.split(' ') @@ -815,14 +877,11 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): tokens[k] = f_replace[F_GENE_REV](tokens[k]) gpr = " ".join(tokens) - - res = gpa.setAssociation(gpr) - print("write", gpr, res) + gpa.setAssociation(gpr) # objective coefficients if reaction_coefficients.get(reaction, 0) != 0: - # type: libsbml.FluxObjective - flux_obj = objective.createFluxObjective() + flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) @@ -874,6 +933,8 @@ def _parse_notes(sbase): def _parse_notes_dictionary(sbase): """Creates dictionary of COBRA notes. + Various such formats can occur. + Parameters ---------- @@ -885,7 +946,7 @@ def _parse_notes_dictionary(sbase): """ notes = sbase.getNotesString() if notes and len(notes) > 0: - pattern = r"

\s*(\w+)\s*:\s*([\w|\s]+)<" + pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" matches = re.findall(pattern, notes) d = {k.strip(): v.strip() for (k, v) in matches} return {k: v for k, v in d.items() if len(v) > 0} @@ -914,12 +975,12 @@ def _sbase_notes(sbase, notes): URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN"]) def _parse_annotations(sbase): @@ -1138,9 +1199,9 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) return error_str From 867154faea2f1e8949d6bc8615ac275fcd885062 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:00:38 +0100 Subject: [PATCH 123/166] fix incorrect warnings --- cobra/io/sbmlnew.py | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 9cae01a16..6677707e8 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -9,13 +9,11 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. - -TODO: fix failing tests +TODO: fix incorrect boundary conditions TODO: support compression on file handles TODO: support writing to file handles - TODO: update annotation format (and support qualifiers) TODO: write groups information TODO: read groups information @@ -385,7 +383,12 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # fallback to notes information notes = _parse_notes_dictionary(reaction) - gpr = notes.get('GENE ASSOCIATION', '') + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' if len(gpr) > 0: gpr = gpr.replace("(", ";") @@ -526,10 +529,17 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - gpr = reaction._notes.get('GENE ASSOCIATION', '') + notes = reaction._notes + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + if len(gpr) > 0: LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead" % s) + "discouraged '%s, use fbc:gpr instead." % r) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) From f341c3239b0631c22fa283573bb00ac5b7175837 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:13:20 +0100 Subject: [PATCH 124/166] fixed py27 tests --- cobra/io/sbmlnew.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 6677707e8..4d4721af9 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -1053,7 +1053,7 @@ def _sbase_annotations(sbase, annotation): cobra object with annotation information """ - if len(annotation) == 0: + if not annotation or len(annotation) == 0: return # FIXME: currently no support for qualifiers From 26593cab53e07125cb1c4951a65fccdda95f6896 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 28 Feb 2019 17:21:32 +0100 Subject: [PATCH 125/166] fixed pep8 issues --- cobra/io/sbmlnew.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py index 4d4721af9..e03c2c83f 100644 --- a/cobra/io/sbmlnew.py +++ b/cobra/io/sbmlnew.py @@ -280,9 +280,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in history.getListCreators(): # type: libsbml.ModelCreator creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 "email": c.getEmail() if c.isSetEmail() else None, }) @@ -1209,9 +1209,9 @@ def _error_string(error, k=None): '{}\n' \ '[{}] {}\n' \ '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) return error_str From 47473548f81d178ef36f3f77c90432e082cc44df Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 11:44:10 +0100 Subject: [PATCH 126/166] replacing old sbml readers and writers --- cobra/io/__init__.py | 4 +- cobra/io/sbml.py | 1848 ++++++++++++++++++---------- cobra/io/sbml3.py | 759 ------------ cobra/io/sbmlnew.py | 1217 ------------------ cobra/test/test_io/test_sbml.py | 214 +++- cobra/test/test_io/test_sbml3.py | 68 - cobra/test/test_io/test_sbmlnew.py | 173 --- 7 files changed, 1333 insertions(+), 2950 deletions(-) delete mode 100644 cobra/io/sbml3.py delete mode 100644 cobra/io/sbmlnew.py delete mode 100644 cobra/test/test_io/test_sbml3.py delete mode 100644 cobra/test/test_io/test_sbmlnew.py diff --git a/cobra/io/__init__.py b/cobra/io/__init__.py index 46d88a4b3..0837635ce 100644 --- a/cobra/io/__init__.py +++ b/cobra/io/__init__.py @@ -5,7 +5,5 @@ from cobra.io.dict import model_from_dict, model_to_dict from cobra.io.json import from_json, load_json_model, save_json_model, to_json from cobra.io.mat import load_matlab_model, save_matlab_model -from cobra.io.sbml import read_legacy_sbml -from cobra.io.sbml import write_cobra_model_to_sbml_file as write_legacy_sbml -from cobra.io.sbml3 import read_sbml_model, write_sbml_model +from cobra.io.sbml import read_sbml_model, write_sbml_model, validate_sbml_model from cobra.io.yaml import from_yaml, load_yaml_model, save_yaml_model, to_yaml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9345904b0..6866e77e2 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1,745 +1,1241 @@ -# -*- coding: utf-8 -*- +""" +SBML import and export using python-libsbml(-experimental). + +- The SBML importer supports all versions of SBML and the fbc package. +- The SBML exporter writes SBML L3 models. +- Annotation information is stored on the cobrapy objects +- Information from the group package is read + +Parsing of fbc models was implemented as efficient as possible, whereas +(discouraged) fallback solutions are not optimized for efficiency. + +TODO: fix incorrect boundary conditions + +TODO: handle notes and notes dictionary + +TODO: support compression on file handles +TODO: support writing to file handles + +TODO: update annotation format (and support qualifiers) +TODO: write groups information +TODO: read groups information +TODO: write compartment annotations and notes +TODO: better validation +""" from __future__ import absolute_import +import os import re -from math import isinf, isnan -from os.path import isfile -from warnings import warn +import traceback +import logging +from warnings import catch_warnings, simplefilter +from six import string_types, iteritems +from collections import defaultdict, namedtuple + +import libsbml +from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.util.solver import set_objective, linear_reaction_coefficients +from cobra.manipulation.validate import check_metabolite_compartment_formula + + +class CobraSBMLError(Exception): + """ SBML error class. """ + pass + + +LOGGER = logging.getLogger(__name__) +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + +# ---------------------------------------------------------- +# Defaults for writing SBML +# ---------------------------------------------------------- +LOWER_BOUND = -1000 +UPPER_BOUND = 1000 +LOWER_BOUND_ID = "cobra_default_lb" +UPPER_BOUND_ID = "cobra_default_ub" +ZERO_BOUND_ID = "cobra_0_bound" + +SBO_FBA_FRAMEWORK = "SBO:0000624" +SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" +SBO_FLUX_BOUND = "SBO:0000625" + +Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) +UNITS_FLUX = ("mmol_per_gDW_per_hr", + [ + Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, + exponent=1), + Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, + exponent=-1), + Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, + exponent=-1) + ]) +# ---------------------------------------------------------- +# Functions for id replacements (import/export) +# ---------------------------------------------------------- +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" + +SBML_DOT = "__SBML_DOT__" + + +def _clip(s, prefix): + """Clips a prefix from the beginning of a string if it exists.""" + return s[len(prefix):] if s.startswith(prefix) else s + + +def _f_gene(s, prefix="G_"): + s = s.replace(SBML_DOT, ".") + return _clip(s, prefix) -from six import iteritems -from cobra.core import Configuration, Metabolite, Model, Reaction -from cobra.util.solver import set_objective +def _f_gene_rev(s, prefix="G_"): + return prefix + s.replace(".", SBML_DOT) -try: - import libsbml -except ImportError: - libsbml = None +def _f_specie(s, prefix="M_"): + return _clip(s, prefix) -CONFIGURATION = Configuration() +def _f_specie_rev(s, prefix="M_"): + return prefix + s -def parse_legacy_id(the_id, the_compartment=None, the_type='metabolite', - use_hyphens=False): - """Deals with a bunch of problems due to bigg.ucsd.edu not following SBML - standards +def _f_reaction(s, prefix="R_"): + return _clip(s, prefix) + + +def _f_reaction_rev(s, prefix="R_"): + return prefix + s + + +F_REPLACE = { + F_GENE: _f_gene, + F_GENE_REV: _f_gene_rev, + F_SPECIE: _f_specie, + F_SPECIE_REV: _f_specie_rev, + F_REACTION: _f_reaction, + F_REACTION_REV: _f_reaction_rev, +} + + +# ---------------------- +# Read SBML +# ---------------------- +def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): + """Reads SBML model from given filename. + + If the given filename ends with the suffix ''.gz'' (for example, + ''myfile.xml.gz'),' the file is assumed to be compressed in gzip + format and will be automatically decompressed upon reading. Similarly, + if the given filename ends with ''.zip'' or ''.bz2',' the file is + assumed to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be read uncompressed. Note that + if the file is in zip format but the archive contains more than one + file, only the first file in the archive will be read and the rest + ignored. + + To read a gzip/zip file, libSBML needs to be configured and linked + with the zlib library at compile time. It also needs to be linked + with the bzip2 library to read files in bzip2 format. (Both of these + are the default configurations for libSBML.) + + This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models + are converted to FBC-v2 models before reading. + + The parser tries to fall back to information in notes dictionaries + if information is not available in the FBC packages, e.g., + CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. Parameters ---------- - the_id: String. - the_compartment: String - the_type: String - Currently only 'metabolite' is supported - use_hyphens: Boolean - If True, double underscores (__) in an SBML ID will be converted to - hyphens + filename : path to SBML file, or SBML string, or SBML file handle + SBML which is read into cobra model + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement + Dictionary of replacement functions for gene, specie, and reaction. + By default the following id changes are performed on import: + clip G_ from genes, clip M_ from species, clip R_ from reactions + If no replacements should be performed, set f_replace={}, None Returns ------- - string: the identifier + cobra.core.Model + + Notes + ----- + Provided file handles cannot be opened in binary mode, i.e., use + with open(path, "r" as f): + read_sbml_model(f) + File handles to compressed files are not supported yet. """ - if use_hyphens: - the_id = the_id.replace('__', '-') - if the_type == 'metabolite': - if the_id.split('_')[-1] == the_compartment: - # Reformat Ids to match convention in Palsson Lab. - the_id = the_id[:-len(the_compartment) - 1] - the_id += '[%s]' % the_compartment - return the_id + try: + doc = _get_doc_from_filename(filename) + return _sbml_to_model(doc, number=number, + f_replace=f_replace, **kwargs) + except Exception: + print(traceback.print_exc()) + raise CobraSBMLError( + "Something went wrong reading the SBML model. You can get a " + "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "function or using the online validator at " + "http://sbml.org/validator") + + +def _get_doc_from_filename(filename): + """Get SBMLDocument from given filename. + Parameters + ---------- + filename : path to SBML, or SBML string, or filehandle -def create_cobra_model_from_sbml_file(sbml_filename, old_sbml=False, - legacy_metabolite=False, - print_time=False, use_hyphens=False): - """convert an SBML XML file into a cobra.Model object. + Returns + ------- + libsbml.SBMLDocument + """ + print(filename) + if isinstance(filename, string_types): + if os.path.exists(filename): + # SBML as file + doc = libsbml.readSBMLFromFile( + filename) # type: libsbml.SBMLDocument + else: + # SBML as string representation + doc = libsbml.readSBMLFromString(filename) + elif hasattr(filename, "read"): + # File handle + doc = libsbml.readSBMLFromString(filename.read()) + else: + raise CobraSBMLError("Input format for 'filename' is not supported.") + + return doc - Supports SBML Level 2 Versions 1 and 4. The function will detect if the - SBML fbc package is used in the file and run the converter if the fbc - package is used. + +def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): + """Creates cobra model from SBMLDocument. Parameters ---------- - sbml_filename: string - old_sbml: bool - Set to True if the XML file has metabolite formula appended to - metabolite names. This was a poorly designed artifact that persists in - some models. - legacy_metabolite: bool - If True then assume that the metabolite id has the compartment id - appended after an underscore (e.g. _c for cytosol). This has not been - implemented but will be soon. - print_time: bool - deprecated - use_hyphens: bool - If True, double underscores (__) in an SBML ID will be converted to - hyphens + doc: libsbml.SBMLDocument + number: data type of stoichiometry: {float, int} + In which data type should the stoichiometry be parsed. + f_replace : dict of replacement functions for id replacement Returns ------- - Model : The parsed cobra model + cobra.core.Model """ - if not libsbml: - raise ImportError('create_cobra_model_from_sbml_file ' - 'requires python-libsbml') - - __default_objective_coefficient = 0 - # Ensure that the file exists - if not isfile(sbml_filename): - raise IOError('Your SBML file is not found: %s' % sbml_filename) - # Expressions to change SBML Ids to Palsson Lab Ids - metabolite_re = re.compile('^M_') - reaction_re = re.compile('^R_') - compartment_re = re.compile('^C_') - if print_time: - warn("print_time is deprecated", DeprecationWarning) - model_doc = libsbml.readSBML(sbml_filename) - if model_doc.getPlugin("fbc") is not None: - from libsbml import ConversionProperties, LIBSBML_OPERATION_SUCCESS - conversion_properties = ConversionProperties() - conversion_properties.addOption( - "convert fbc to cobra", True, "Convert FBC model to Cobra model") - result = model_doc.convert(conversion_properties) - if result != LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of SBML+fbc to COBRA failed") - sbml_model = model_doc.getModel() - sbml_model_id = sbml_model.getId() - sbml_species = sbml_model.getListOfSpecies() - sbml_reactions = sbml_model.getListOfReactions() - sbml_compartments = sbml_model.getListOfCompartments() - compartment_dict = dict([(compartment_re.split(x.getId())[-1], x.getName()) - for x in sbml_compartments]) - if legacy_metabolite: - # Deal with the palsson lab appending the compartment id to the - # metabolite id - new_dict = {} - for the_id, the_name in compartment_dict.items(): - if the_name == '': - new_dict[the_id[0].lower()] = the_id - else: - new_dict[the_id] = the_name - compartment_dict = new_dict - legacy_compartment_converter = dict( - [(v, k) for k, v in iteritems(compartment_dict)]) + if f_replace is None: + f_replace = {} - cobra_model = Model(sbml_model_id) + # SBML model + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + + if not model_fbc: + LOGGER.warning("Model does not contain FBC information.") + else: + if not model_fbc.isSetStrict(): + LOGGER.warning('Loading SBML model without fbc:strict="true"') + + # fbc-v1 (legacy) + doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin + fbc_version = doc_fbc.getPackageVersion() + + if fbc_version == 1: + LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" + " using fbc-v2)") + conversion_properties = libsbml.ConversionProperties() + conversion_properties.addOption("convert fbc v1 to fbc v2", True, + "Convert FBC-v1 model to FBC-v2") + result = doc.convert(conversion_properties) + if result != libsbml.LIBSBML_OPERATION_SUCCESS: + raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") + + # Model + cobra_model = Model(model.id) + cobra_model.name = model.name + + # meta information + meta = { + "model.id": model.getId(), + "level": model.getLevel(), + "version": model.getVersion(), + "packages": [] + } + # History + creators = [] + created = None + if model.isSetModelHistory(): + history = model.getModelHistory() # type: libsbml.ModelHistory + + if history.isSetCreatedDate(): + created = history.getCreatedDate() + + for c in history.getListCreators(): # type: libsbml.ModelCreator + creators.append({ + "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 + "givenName": c.getGivenName() if c.isSetGivenName() else None, + "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 + "email": c.getEmail() if c.isSetEmail() else None, + }) + + meta["creators"] = creators + meta["created"] = created + meta["notes"] = _parse_notes_dict(doc) + meta["annotation"] = _parse_annotations(doc) + + info = "<{}> SBML L{}V{}".format(model.getId(), + model.getLevel(), model.getVersion()) + packages = {} + for k in range(doc.getNumPlugins()): + plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin + key, value = plugin.getPackageName(), plugin.getPackageVersion() + packages[key] = value + info += ", {}-v{}".format(key, value) + if key not in ["fbc", "groups"]: + LOGGER.warning("SBML package '{}' not supported by cobrapy," + "information is not parsed".format(key)) + meta["info"] = info + meta["packages"] = packages + cobra_model._sbml = meta + # print("READ", cobra_model._sbml["info"]) + + # notes and annotations + cobra_model.notes = _parse_notes_dict(model) + cobra_model.annotation = _parse_annotations(model) + + # Compartments + cobra_model.compartments = {c.id: c.name for c in model.compartments} + + # Species + boundary_ids = set() metabolites = [] - metabolite_dict = {} - # Convert sbml_metabolites to cobra.Metabolites - for sbml_metabolite in sbml_species: - # Skip sbml boundary species - if sbml_metabolite.getBoundaryCondition(): - continue - - if (old_sbml or legacy_metabolite) and \ - sbml_metabolite.getId().endswith('_b'): - # Deal with incorrect sbml from bigg.ucsd.edu - continue - tmp_metabolite = Metabolite() - metabolite_id = tmp_metabolite.id = sbml_metabolite.getId() - tmp_metabolite.compartment = compartment_re.split( - sbml_metabolite.getCompartment())[-1] - if legacy_metabolite: - if tmp_metabolite.compartment not in compartment_dict: - tmp_metabolite.compartment = legacy_compartment_converter[ - tmp_metabolite.compartment] - tmp_metabolite.id = parse_legacy_id( - tmp_metabolite.id, tmp_metabolite.compartment, - use_hyphens=use_hyphens) - if use_hyphens: - tmp_metabolite.id = metabolite_re.split( - tmp_metabolite.id)[-1].replace('__', '-') + for s in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(s, s.id, "id") + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + + met = Metabolite(sid) + met.name = s.name + met.notes = _parse_notes_dict(s) + met.annotation = _parse_annotations(s) + met.compartment = s.compartment + + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if s_fbc: + met.charge = s_fbc.getCharge() + met.formula = s_fbc.getChemicalFormula() else: - # Just in case the SBML ids are ill-formed and use - - tmp_metabolite.id = metabolite_re.split( - tmp_metabolite.id)[-1].replace('-', '__') - tmp_metabolite.name = sbml_metabolite.getName() - tmp_formula = '' - tmp_metabolite.notes = parse_legacy_sbml_notes( - sbml_metabolite.getNotesString()) - if sbml_metabolite.isSetCharge(): - tmp_metabolite.charge = sbml_metabolite.getCharge() - if "CHARGE" in tmp_metabolite.notes: - note_charge = tmp_metabolite.notes["CHARGE"][0] - try: - note_charge = float(note_charge) - if note_charge == int(note_charge): - note_charge = int(note_charge) - except: - warn("charge of %s is not a number (%s)" % - (tmp_metabolite.id, str(note_charge))) + if s.isSetCharge(): + LOGGER.warning("Use of charge attribute is highly " + "discouraged '%s, use fbc:charge" + "instead." % s) + met.charge = s.getCharge() else: - if ((tmp_metabolite.charge is None) or - (tmp_metabolite.charge == note_charge)): - tmp_metabolite.notes.pop("CHARGE") - # set charge to the one from notes if not assigend before - # the same - tmp_metabolite.charge = note_charge - else: # tmp_metabolite.charge != note_charge - msg = "different charges specified for %s (%d and %d)" - msg = msg % (tmp_metabolite.id, - tmp_metabolite.charge, note_charge) - warn(msg) - # Chances are a 0 note charge was written by mistake. We - # will default to the note_charge in this case. - if tmp_metabolite.charge == 0: - tmp_metabolite.charge = note_charge - - for the_key in tmp_metabolite.notes.keys(): - if the_key.lower() == 'formula': - tmp_formula = tmp_metabolite.notes.pop(the_key)[0] - break - if tmp_formula == '' and old_sbml: - tmp_formula = tmp_metabolite.name.split('_')[-1] - tmp_metabolite.name = tmp_metabolite.name[:-len(tmp_formula) - 1] - tmp_metabolite.formula = tmp_formula - metabolite_dict.update({metabolite_id: tmp_metabolite}) - metabolites.append(tmp_metabolite) + if 'CHARGE' in met.notes: + LOGGER.warning("Use of CHARGE note is discouraged '%s, " + "use fbc:charge instead." % s) + try: + met.charge = int(met.notes['CHARGE']) + except ValueError: + # handle nan, na, NA, ... + pass + + if 'FORMULA' in met.notes: + LOGGER.warning("Use of FORMULA note is discouraged '%s, " + "use fbc:chemicalFormula instead." % s) + met.formula = met.notes['FORMULA'] + + # Detect boundary metabolites - In case they have been mistakenly + # added. They should not actually appear in a model + if s.getBoundaryCondition() is True: + boundary_ids.add(s.id) + + metabolites.append(met) + cobra_model.add_metabolites(metabolites) - # Construct the vectors and matrices for holding connectivity and numerical - # info to feed to the cobra toolbox. - # Always assume steady state simulations so b is set to 0 - cobra_reaction_list = [] - coefficients = {} - for sbml_reaction in sbml_reactions: - if use_hyphens: - # Change the ids to match conventions used by the Palsson lab. - reaction = Reaction(reaction_re.split( - sbml_reaction.getId())[-1].replace('__', '-')) - else: - # Just in case the SBML ids are ill-formed and use - - reaction = Reaction(reaction_re.split( - sbml_reaction.getId())[-1].replace('-', '__')) - cobra_reaction_list.append(reaction) - # reaction.exchange_reaction = 0 - reaction.name = sbml_reaction.getName() - cobra_metabolites = {} - # Use the cobra.Metabolite class here - for sbml_metabolite in sbml_reaction.getListOfReactants(): - tmp_metabolite_id = sbml_metabolite.getSpecies() - # This deals with boundary metabolites - if tmp_metabolite_id in metabolite_dict: - tmp_metabolite = metabolite_dict[tmp_metabolite_id] - cobra_metabolites[tmp_metabolite] = - \ - sbml_metabolite.getStoichiometry() - for sbml_metabolite in sbml_reaction.getListOfProducts(): - tmp_metabolite_id = sbml_metabolite.getSpecies() - # This deals with boundary metabolites - if tmp_metabolite_id in metabolite_dict: - tmp_metabolite = metabolite_dict[tmp_metabolite_id] - # Handle the case where the metabolite was specified both - # as a reactant and as a product. - if tmp_metabolite in cobra_metabolites: - warn("%s appears as a reactant and product %s" % - (tmp_metabolite_id, reaction.id)) - cobra_metabolites[ - tmp_metabolite] += sbml_metabolite.getStoichiometry() - # if the combined stoichiometry is 0, remove the metabolite - if cobra_metabolites[tmp_metabolite] == 0: - cobra_metabolites.pop(tmp_metabolite) - else: - cobra_metabolites[ - tmp_metabolite] = sbml_metabolite.getStoichiometry() - # check for nan - for met, v in iteritems(cobra_metabolites): - if isnan(v) or isinf(v): - warn("invalid value %s for metabolite '%s' in reaction '%s'" % - (str(v), met.id, reaction.id)) - reaction.add_metabolites(cobra_metabolites) - # Parse the kinetic law info here. - parameter_dict = {} - # If lower and upper bounds are specified in the Kinetic Law then - # they override the sbml reversible attribute. If they are not - # specified then the bounds are determined by getReversible. - if not sbml_reaction.getKineticLaw(): - - if sbml_reaction.getReversible(): - parameter_dict['lower_bound'] = CONFIGURATION.lower_bound - parameter_dict['upper_bound'] = CONFIGURATION.upper_bound + # Genes + if model_fbc: + for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct + gid = gp.id + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gp.name + if gene.name is None: + gene.name = gp.getId() + gene.annotation = _parse_annotations(gp) + gene.notes = _parse_notes_dict(gp) + + cobra_model.genes.append(gene) + else: + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + # fallback to notes information + + notes = _parse_notes_dict(reaction) + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + + if len(gpr) > 0: + gpr = gpr.replace("(", ";") + gpr = gpr.replace(")", ";") + gpr = gpr.replace("or", ";") + gpr = gpr.replace("and", ";") + gids = [t.strip() for t in gpr.split(';')] + # create missing genes + for gid in gids: + if f_replace and F_GENE in f_replace: + gid = f_replace[F_GENE](gid) + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) + + # GPR rules + def process_association(ass): + """ Recursively convert gpr association to a gpr string. """ + if ass.isFbcOr(): + return " ".join( + ["(", ' or '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"] + ) + elif ass.isFbcAnd(): + return " ".join( + ["(", ' and '.join(process_association(c) + for c in ass.getListOfAssociations()), ")"]) + elif ass.isGeneProductRef(): + gid = ass.getGeneProduct() + if f_replace and F_GENE in f_replace: + return f_replace[F_GENE](gid) + else: + return gid + + # Reactions + reactions = [] + for r in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(r, r.id, "id") + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + reaction = Reaction(rid) + reaction.name = r.name + reaction.annotation = _parse_annotations(r) + reaction.notes = _parse_notes_dict(r) + + # set bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + if r_fbc: + # bounds in fbc + lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), + "lowerFluxBound") + ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), + "upperFluxBound") + p_lb = model.getParameter(lb_id) + p_ub = model.getParameter(ub_id) + + if p_lb.constant and (p_lb.value is not None): + reaction.lower_bound = p_lb.value + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_lb, r)) + + if p_ub.constant and (p_ub.value is not None): + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction '%s" % (p_ub, r)) + + elif r.isSetKineticLaw(): + # some legacy models encode bounds in kinetic laws + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_lb = klaw.getParameter("LOWER_BOUND") + if p_lb: + reaction.lower_bound = p_lb.value else: - # Assume that irreversible reactions only proceed from left to - # right. - parameter_dict['lower_bound'] = 0 - parameter_dict['upper_bound'] = CONFIGURATION.upper_bound + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + p_ub = klaw.getParameter("UPPER_BOUND") + if p_ub: + reaction.upper_bound = p_ub.value + else: + raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + + LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % r) - parameter_dict[ - 'objective_coefficient'] = __default_objective_coefficient else: - for sbml_parameter in \ - sbml_reaction.getKineticLaw().getListOfParameters(): - parameter_dict[ - sbml_parameter.getId().lower()] = sbml_parameter.getValue() - - if 'lower_bound' in parameter_dict: - reaction.lower_bound = parameter_dict['lower_bound'] - elif 'lower bound' in parameter_dict: - reaction.lower_bound = parameter_dict['lower bound'] - elif sbml_reaction.getReversible(): - reaction.lower_bound = CONFIGURATION.lower_bound + raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + + reactions.append(reaction) + + # parse equation + stoichiometry = defaultdict(lambda: 0) + for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + stoichiometry[sid] -= number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) + + for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + sid = sref.getSpecies() + if f_replace and F_SPECIE in f_replace: + sid = f_replace[F_SPECIE](sid) + stoichiometry[sid] += number(_check_required(sref, + sref.stoichiometry, + "stoichiometry")) + + # needs to have keys of metabolite objects, not ids + object_stoichiometry = {} + for met_id in stoichiometry: + + # FIXME: THIS IS INCORRECT BEHAVIOUR + # boundary species must be created but additional exchange + # reactions must be added to the model + if met_id in boundary_ids: + LOGGER.warning("Boundary metabolite '%s' used in " + "reaction '%s'" % (met_id, reaction.id)) + continue + try: + metabolite = cobra_model.metabolites.get_by_id(met_id) + except KeyError: + LOGGER.warning("Ignoring unknown metabolite '%s' in " + "reaction %s" % (met_id, reaction.id)) + continue + object_stoichiometry[metabolite] = stoichiometry[met_id] + reaction.add_metabolites(object_stoichiometry) + + # GPR + if r_fbc: + gpr = '' + gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation + if gpa is not None: + # type: libsbml.FbcAssociation + association = gpa.getAssociation() + gpr = process_association(association) else: - reaction.lower_bound = 0 + # fallback to notes information + notes = reaction.notes + if "GENE ASSOCIATION" in notes: + gpr = notes['GENE ASSOCIATION'] + elif "GENE_ASSOCIATION" in notes: + gpr = notes['GENE_ASSOCIATION'] + else: + gpr = '' + + if len(gpr) > 0: + LOGGER.warning("Use of GENE ASSOCIATION note is " + "discouraged '%s, use fbc:gpr instead." % r) + if f_replace and F_GENE in f_replace: + gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) - if 'upper_bound' in parameter_dict: - reaction.upper_bound = parameter_dict['upper_bound'] - elif 'upper bound' in parameter_dict: - reaction.upper_bound = parameter_dict['upper bound'] + # remove outside parenthesis, if any + if gpr.startswith("(") and gpr.endswith(")"): + gpr = gpr[1:-1].strip() + + reaction.gene_reaction_rule = gpr + + cobra_model.add_reactions(reactions) + + # Objective + obj_direction = "max" + coefficients = {} + if model_fbc: + obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives + if obj_list is None: + LOGGER.warning("listOfObjectives element not found") + elif obj_list.size() == 0: + LOGGER.warning("No objective in listOfObjectives") + elif not obj_list.getActiveObjective(): + LOGGER.warning("No active objective in listOfObjectives") else: - reaction.upper_bound = CONFIGURATION.upper_bound - - objective_coefficient = parameter_dict.get( - 'objective_coefficient', parameter_dict.get( - 'objective_coefficient', __default_objective_coefficient)) - if objective_coefficient != 0: - coefficients[reaction] = objective_coefficient - - # ensure values are not set to nan or inf - if isnan(reaction.lower_bound) or isinf(reaction.lower_bound): - reaction.lower_bound = CONFIGURATION.lower_bound - if isnan(reaction.upper_bound) or isinf(reaction.upper_bound): - reaction.upper_bound = CONFIGURATION.upper_bound - - reaction_note_dict = parse_legacy_sbml_notes( - sbml_reaction.getNotesString()) - # Parse the reaction notes. - # POTENTIAL BUG: DEALING WITH LEGACY 'SBML' THAT IS NOT IN A - # STANDARD FORMAT - # TODO: READ IN OTHER NOTES AND GIVE THEM A reaction_ prefix. - # TODO: Make sure genes get added as objects - if 'GENE ASSOCIATION' in reaction_note_dict: - rule = reaction_note_dict['GENE ASSOCIATION'][0] - try: - rule.encode('ascii') - except (UnicodeEncodeError, UnicodeDecodeError): - warn("gene_reaction_rule '%s' is not ascii compliant" % rule) - if rule.startswith(""") and rule.endswith("""): - rule = rule[6:-6] - reaction.gene_reaction_rule = rule - if 'GENE LIST' in reaction_note_dict: - reaction.systematic_names = reaction_note_dict['GENE LIST'][0] - elif ('GENES' in reaction_note_dict and - reaction_note_dict['GENES'] != ['']): - reaction.systematic_names = reaction_note_dict['GENES'][0] - elif 'LOCUS' in reaction_note_dict: - gene_id_to_object = dict([(x.id, x) for x in reaction._genes]) - for the_row in reaction_note_dict['LOCUS']: - tmp_row_dict = {} - the_row = 'LOCUS:' + the_row.lstrip('_').rstrip('#') - for the_item in the_row.split('#'): - k, v = the_item.split(':') - tmp_row_dict[k] = v - tmp_locus_id = tmp_row_dict['LOCUS'] - if 'TRANSCRIPT' in tmp_row_dict: - tmp_locus_id = tmp_locus_id + \ - '.' + tmp_row_dict['TRANSCRIPT'] - - if 'ABBREVIATION' in tmp_row_dict: - gene_id_to_object[tmp_locus_id].name = tmp_row_dict[ - 'ABBREVIATION'] - - if 'SUBSYSTEM' in reaction_note_dict: - reaction.subsystem = reaction_note_dict.pop('SUBSYSTEM')[0] - - reaction.notes = reaction_note_dict - - # Now, add all of the reactions to the model. - cobra_model.id = sbml_model.getId() - # Populate the compartment list - This will be done based on - # cobra.Metabolites in cobra.Reactions in the future. - cobra_model.compartments = compartment_dict - - cobra_model.add_reactions(cobra_reaction_list) + obj_id = obj_list.getActiveObjective() + obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective + obj_direction = LONG_SHORT_DIRECTION[obj.getType()] + + for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective + rid = flux_obj.getReaction() + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id(rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number( + flux_obj.getCoefficient() + ) + except ValueError as e: + LOGGER.warning(str(e)) + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + else: + # some legacy models encode objective coefficients in kinetic laws + for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if reaction.isSetKineticLaw(): + + klaw = r.getKineticLaw() # type: libsbml.KineticLaw + p_oc = klaw.getParameter( + "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter + if p_oc: + rid = reaction.id + if f_replace and F_REACTION in f_replace: + rid = f_replace[F_REACTION](rid) + try: + objective_reaction = cobra_model.reactions.get_by_id( + rid) + except KeyError: + raise CobraSBMLError("Objective reaction '%s' " + "not found" % rid) + try: + coefficients[objective_reaction] = number(p_oc.value) + except ValueError as e: + LOGGER.warning(str(e)) + + LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " + "KineticLaw is discouraged '%s, " + "use fbc:fluxBounds instead." % reaction) + set_objective(cobra_model, coefficients) + cobra_model.solver.objective.direction = obj_direction + + # TODO: parse groups + return cobra_model -def parse_legacy_sbml_notes(note_string, note_delimiter=':'): - """Deal with various legacy SBML format issues. +# ---------------------- +# Write SBML +# ---------------------- +def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): + """Writes cobra model to filename. + + The created model is SBML level 3 version 1 (L1V3) with + fbc package v2 (fbc-v2). + + If the given filename ends with the suffix ".gz" (for example, + "myfile.xml.gz"), libSBML assumes the caller wants the file to be + written compressed in gzip format. Similarly, if the given filename + ends with ".zip" or ".bz2", libSBML assumes the caller wants the + file to be compressed in zip or bzip2 format (respectively). Files + whose names lack these suffixes will be written uncompressed. Special + considerations for the zip format: If the given filename ends with + ".zip", the file placed in the zip archive will have the suffix + ".xml" or ".sbml". For example, the file in the zip archive will + be named "test.xml" if the given filename is "test.xml.zip" or + "test.zip". Similarly, the filename in the archive will be + "test.sbml" if the given filename is "test.sbml.zip". + + Parameters + ---------- + cobra_model : cobra.core.Model + Model instance which is written to SBML + filename : string + path to which the model is written + use_fbc_package : boolean {True, False} + should the fbc package be used + f_replace: dict of replacement functions for id replacement + """ + doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) + libsbml.writeSBMLToFile(doc, filename) + + +def _model_to_sbml(cobra_model, f_replace=None, units=True): + """Convert Cobra model to SBMLDocument. + + Parameters + ---------- + cobra_model : cobra.core.Model + Cobra model instance + f_replace : dict of replacement functions + Replacement to apply on identifiers. + units : boolean + Should the FLUX_UNITS be written in the SBMLDocument. + + Returns + ------- + libsbml.SBMLDocument """ - note_dict = {} - start_tag = '

' - end_tag = '

' - if '' in note_string: - start_tag = '' - end_tag = '' - while start_tag in note_string and end_tag in note_string: - note_start = note_string.index(start_tag) - note_end = note_string.index(end_tag) - the_note = note_string[ - (note_start + len(start_tag)):note_end].lstrip(' ').rstrip( - ' ') - if note_delimiter in the_note: - note_delimiter_index = the_note.index(note_delimiter) - note_field = the_note[:note_delimiter_index].lstrip( - ' ').rstrip(' ').replace('_', ' ').upper() - note_value = the_note[ - (note_delimiter_index + 1):].lstrip(' ').rstrip(' ') - if note_field in note_dict: - note_dict[note_field].append(note_value) + if f_replace is None: + f_replace = {} + + sbmlns = libsbml.SBMLNamespaces(3, 1) + sbmlns.addPackageNamespace("fbc", 2) + + doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument + doc.setPackageRequired("fbc", False) + doc.setSBOTerm(SBO_FBA_FRAMEWORK) + model = doc.createModel() # type: libsbml.Model + model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin + model_fbc.setStrict(True) + + if cobra_model.id is not None: + model.setId(cobra_model.id) + if cobra_model.name is not None: + model.setName(cobra_model.name) + + # Meta information (ModelHistory) + if hasattr(cobra_model, "_sbml"): + # print("WRITE", cobra_model._sbml["info"]) + meta = cobra_model._sbml + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta: + history.setCreatedDate(meta["created"]) + if "annotation" in meta: + _sbase_annotations(doc, meta["annotation"]) + _sbase_notes_dict(doc, meta["notes"]) + if "creators" in meta: + for creator in meta["creators"]: + c = libsbml.ModelCreator() # type: libsbml.ModelCreator + if creator.get("familyName", None): + c.setFamilyName(creator["familyName"]) + if creator.get("givenName", None): + c.setFamilyName(creator["givenName"]) + if creator.get("organisation", None): + c.setFamilyName(creator["organisation"]) + if creator.get("email", None): + c.setFamilyName(creator["email"]) + history.addCreator(c) + + # Units + if units: + # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() + flux_udef.setId(UNITS_FLUX[0]) + for u in UNITS_FLUX[1]: + unit = flux_udef.createUnit() # type: libsbml.Unit + unit.setKind(u.kind) + unit.setExponent(u.exponent) + unit.setScale(u.scale) + unit.setMultiplier(u.multiplier) + + # Flux bounds + def _create_bound(model, reaction, bound_type): + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + + Returns + ------- + Id of bound parameter. + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) + return pid + + def _create_parameter(model, pid, value, sbo=None, constant=True): + """Create parameter in SBML model.""" + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(flux_udef.getId()) + + # minimum and maximum value from model + if len(cobra_model.reactions) > 0: + min_value = min(cobra_model.reactions.list_attr("lower_bound")) + max_value = max(cobra_model.reactions.list_attr("upper_bound")) + else: + min_value = LOWER_BOUND + max_value = UPPER_BOUND + + _create_parameter(model, pid=LOWER_BOUND_ID, + value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=UPPER_BOUND_ID, + value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=ZERO_BOUND_ID, + value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + + # Compartments + # FIXME: use first class compartment model + for cid, name in iteritems(cobra_model.compartments): + c = model.createCompartment() # type: libsbml.Compartment + c.setId(cid) + c.setName(name) + c.setConstant(True) + + # FIXME: write annotations and notes (from first class model) + # _sbase_notes(c, com.notes) + # _sbase_annotations(c, com.annotation) + + # Species + for met in cobra_model.metabolites: + s = model.createSpecies() # type: libsbml.Species + mid = met.id + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + s.setId(mid) + s.setConstant(True) + s.setBoundaryCondition(True) + s.setHasOnlySubstanceUnits(False) + s.setName(met.name) + s.setCompartment(met.compartment) + s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if met.charge is not None: + s_fbc.setCharge(met.charge) + if met.formula is not None: + s_fbc.setChemicalFormula(met.formula) + + _sbase_annotations(s, met.annotation) + _sbase_notes_dict(s, met.notes) + + # Genes + for gene in cobra_model.genes: + gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct + gid = gene.id + if f_replace and F_GENE_REV in f_replace: + gid = f_replace[F_GENE_REV](gid) + gp.setId(gid) + gname = gene.name + if gname is None or len(gname) == 0: + gname = gid + gp.setName(gname) + gp.setLabel(gid) + + _sbase_annotations(gp, gene.annotation) + _sbase_notes_dict(gp, gene.notes) + + # Objective + objective = model_fbc.createObjective() # type: libsbml.Objective + objective.setId("obj") + objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) + model_fbc.setActiveObjectiveId("obj") + + # Reactions + reaction_coefficients = linear_reaction_coefficients(cobra_model) + for reaction in cobra_model.reactions: + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + r = model.createReaction() # type: libsbml.Reaction + r.setId(rid) + r.setName(reaction.name) + r.setFast(False) + r.setReversible((reaction.lower_bound < 0)) + _sbase_annotations(r, reaction.annotation) + _sbase_notes_dict(r, reaction.notes) + + # stoichiometry + for metabolite, stoichiomety in iteritems(reaction._metabolites): + sid = metabolite.id + if f_replace and F_SPECIE_REV in f_replace: + sid = f_replace[F_SPECIE_REV](sid) + if stoichiomety < 0: + sref = r.createReactant() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(-stoichiomety) + sref.setConstant(True) else: - note_dict[note_field] = [note_value] - note_string = note_string[(note_end + len(end_tag)):] + sref = r.createProduct() # type: libsbml.SpeciesReference + sref.setSpecies(sid) + sref.setStoichiometry(stoichiomety) + sref.setConstant(True) - if ('CHARGE' in note_dict and - note_dict['CHARGE'][0].lower() in ['none', 'na', 'nan']): - note_dict.pop('CHARGE') # Remove non-numeric charges + # bounds + r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - if 'CHARGE' in note_dict and note_dict['CHARGE'][0].lower() in ['none', - 'na', - 'nan']: - note_dict.pop('CHARGE') # Remove non-numeric charges + # GPR + gpr = reaction.gene_reaction_rule + if gpr is not None and len(gpr) > 0: + gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation + # replace ids + if f_replace and F_GENE_REV in f_replace: + tokens = gpr.split(' ') + for k in range(len(tokens)): + if tokens[k] not in ['and', 'or', '(', ')']: + tokens[k] = f_replace[F_GENE_REV](tokens[k]) + gpr = " ".join(tokens) - return note_dict + gpa.setAssociation(gpr) + # objective coefficients + if reaction_coefficients.get(reaction, 0) != 0: + flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective + flux_obj.setReaction(rid) + flux_obj.setCoefficient(reaction.objective_coefficient) -def write_cobra_model_to_sbml_file(cobra_model, sbml_filename, - sbml_level=2, sbml_version=1, - print_time=False, - use_fbc_package=True): - """Write a cobra.Model object to an SBML XML file. + # TODO: write groups (with groups extension) + + return doc + + +def _check_required(sbase, value, attribute): + """Get required attribute from the SBase. Parameters ---------- - cobra_model : cobra.core.Model.Model - The model object to write - sbml_filename : string - The file to write the SBML XML to. - sbml_level : int - 2 is the only supported level. - sbml_version : int - 1 is the only supported version. - print_time : bool - deprecated - use_fbc_package : bool - Convert the model to the FBC package format to improve portability. - http://sbml.org/Documents/Specifications/SBML_Level_3/Packages/Flux_Balance_Constraints_(flux) + sbase : libsbml.SBase + value : existing value + attribute: name of attribute - Notes - ----- - TODO: Update the NOTES to match the SBML standard and provide support for - Level 2 Version 4 + Returns + ------- + attribute value (or value if already set) """ - if not libsbml: - raise ImportError('write_cobra_model_to_sbml_file ' - 'requires python-libsbml') - sbml_doc = get_libsbml_document(cobra_model, - sbml_level=sbml_level, - sbml_version=sbml_version, - print_time=print_time, - use_fbc_package=use_fbc_package) - - libsbml.writeSBML(sbml_doc, sbml_filename) - - -def get_libsbml_document(cobra_model, - sbml_level=2, sbml_version=1, - print_time=False, - use_fbc_package=True): - """ Return a libsbml document object for writing to a file. This function - is used by write_cobra_model_to_sbml_file(). """ - note_start_tag, note_end_tag = '

', '

' - if sbml_level > 2 or (sbml_level == 2 and sbml_version == 4): - note_start_tag, note_end_tag = '', '' - - sbml_doc = libsbml.SBMLDocument(sbml_level, sbml_version) - sbml_model = sbml_doc.createModel(cobra_model.id.split('.')[0]) - # Note need to set units - reaction_units = 'mmol_per_gDW_per_hr' - model_units = sbml_model.createUnitDefinition() - model_units.setId(reaction_units) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_MOLE) - sbml_unit.setScale(-3) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_GRAM) - sbml_unit.setExponent(-1) - sbml_unit = model_units.createUnit() - sbml_unit.setKind(libsbml.UNIT_KIND_SECOND) - sbml_unit.setMultiplier(1.0 / 60 / 60) - sbml_unit.setExponent(-1) - - # Add in the common compartment abbreviations. If there are additional - # compartments they also need to be added. - if not cobra_model.compartments: - cobra_model.compartments = {'c': 'cytosol', - 'p': 'periplasm', - 'e': 'extracellular'} - for the_key in cobra_model.compartments.keys(): - sbml_comp = sbml_model.createCompartment() - sbml_comp.setId(the_key) - sbml_comp.setName(cobra_model.compartments[the_key]) - sbml_comp.setSize(1) # Just to get rid of warnings - - if print_time: - warn("print_time is deprecated", DeprecationWarning) - # Use this dict to allow for fast look up of species id - # for references created in the reaction section. - metabolite_dict = {} - - for cobra_metabolite in cobra_model.metabolites: - metabolite_dict[cobra_metabolite.id] = add_sbml_species( - sbml_model, cobra_metabolite, note_start_tag=note_start_tag, - note_end_tag=note_end_tag) - - for the_reaction in cobra_model.reactions: - # This is probably the culprit. Including cobra.Reaction - # objects explicitly in cobra.Model will speed this up. - sbml_reaction = sbml_model.createReaction() - # Need to remove - for proper SBML. Replace with __ - the_reaction_id = 'R_' + the_reaction.id.replace('-', '__') - sbml_reaction.setId(the_reaction_id) - # The reason we are not using the Reaction.reversibility property - # is because the SBML definition of reversibility does not quite - # match with the cobra definition. In cobra, reversibility implies - # that both positive and negative flux values are feasible. However, - # SBML requires negative-flux-only reactions to still be classified - # as reversible. To quote from the SBML Level 3 Version 1 Spec: - # > However, labeling a reaction as irreversible is interpreted as - # > an assertion that the rate expression will not have negative - # > values during a simulation. - # (Page 60 lines 44-45) - sbml_reaction.setReversible(the_reaction.lower_bound < 0) - if the_reaction.name: - sbml_reaction.setName(the_reaction.name) - else: - sbml_reaction.setName(the_reaction.id) - # Add in the reactant/product references - for the_metabolite, the_coefficient in \ - iteritems(the_reaction._metabolites): - sbml_stoichiometry = the_coefficient - metabolite_id = str(metabolite_dict[the_metabolite.id]) - # Each SpeciesReference must have a unique id - if sbml_stoichiometry < 0: - species_reference = sbml_reaction.createReactant() - else: - species_reference = sbml_reaction.createProduct() - species_reference.setId(metabolite_id + '_' + the_reaction_id) - species_reference.setSpecies(metabolite_id) - species_reference.setStoichiometry(abs(sbml_stoichiometry)) - # Deal with the case where the reaction is a boundary reaction - if len(the_reaction._metabolites) == 1: - the_metabolite, the_coefficient = list( - the_reaction._metabolites.items())[0] - metabolite_id = add_sbml_species(sbml_model, the_metabolite, - note_start_tag=note_start_tag, - note_end_tag=note_end_tag, - boundary_metabolite=True) - sbml_stoichiometry = -the_coefficient - # Each SpeciesReference must have a unique id - if sbml_stoichiometry < 0: - species_reference = sbml_reaction.createReactant() - else: - species_reference = sbml_reaction.createProduct() - species_reference.setId(metabolite_id + '_' + the_reaction_id) - species_reference.setSpecies(metabolite_id) - species_reference.setStoichiometry(abs(sbml_stoichiometry)) - - # Add in the kineticLaw - sbml_law = libsbml.KineticLaw(sbml_level, sbml_version) - if hasattr(sbml_law, 'setId'): - sbml_law.setId('FLUX_VALUE') - sbml_law.setFormula('FLUX_VALUE') - reaction_parameter_dict = { - 'LOWER_BOUND': [the_reaction.lower_bound, reaction_units], - 'UPPER_BOUND': [the_reaction.upper_bound, reaction_units], - 'FLUX_VALUE': [0, reaction_units], - 'OBJECTIVE_COEFFICIENT': [the_reaction.objective_coefficient, - 'dimensionless']} - for k, v in reaction_parameter_dict.items(): - sbml_parameter = libsbml.Parameter(sbml_level, sbml_version) - sbml_parameter.setId(k) - if hasattr(v, '__iter__'): - sbml_parameter.setValue(v[0]) - sbml_parameter.setUnits(v[1]) + if value is None: + msg = "required attribute '%s' not found in '%s'" % \ + (attribute, sbase) + if sbase.id is not None: + msg += " with id '%s'" % sbase.id + elif sbase.name is not None: + msg += " with name '%s'" % sbase.get("name") + raise CobraSBMLError(msg) + return value + + +# ---------------------- +# Notes +# ---------------------- +# def _parse_notes(sbase): +# return sbase.getNotesString() + + +def _parse_notes_dict(sbase): + """ Creates dictionary of COBRA notes. + + Parameters + ---------- + sbase : libsbml.SBase + + Returns + ------- + dict of notes + """ + notes = sbase.getNotesString() + if notes and len(notes) > 0: + pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" + matches = re.findall(pattern, notes) + d = {k.strip(): v.strip() for (k, v) in matches} + return {k: v for k, v in d.items() if len(v) > 0} + else: + return {} + + +def _sbase_notes_dict(sbase, notes): + """Set SBase notes based on dictionary. + + Parameters + ---------- + sbase : libsbml.SBase + SBML object to set notes on + notes : notes object + notes information from cobra object + """ + if notes and len(notes) > 0: + tokens = [''] + \ + ["

{}: {}

".format(k, v) for (k, v) in notes.items()] + \ + [""] + sbase.setNotes("\n".join(tokens)) + + +# ---------------------- +# Annotations +# ---------------------- +""" +cobra annotations will be dictionaries of the form: + + object.annotation = { + 'provider' : [(qualifier, entity), ...] + } + + A concrete example for a metabolite would look like the following + + metabolite.annotation = { + 'chebi': [(isVersionOf, "CHEBI:17234), (is, "CHEBI:4167),], + 'kegg.compound': [(is, "C00031")] + } + + The providers are hereby MIRIAM registry keys for collections + https://www.ebi.ac.uk/miriam/main/collections + The qualifiers are biomodel qualifiers + https://co.mbine.org/standards/qualifiers with allowed biological qualifiers: + 'is' + 'hasPart' + 'isPartOf', + 'isVersionOf' + 'hasVersion', + 'isHomologTo', + 'isDescribedBy', + 'isEncodedBy', + 'encodes', + 'occursIn', + 'hasProperty', + 'isPropertyOf', + 'hasTaxon', + 'unknown', +""" + +# FIXME: currently only the terms, but not the qualifier are parsed +URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" +URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", + "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", + "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", + "BQB_IS_ENCODED_BY", "BQB_ENCODES", + "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", + "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", + "BQB_UNKNOWN"]) + + +def _parse_annotations(sbase): + """Parses cobra annotations from a given SBase object. + + Annotations are dictionaries with the providers as keys. + + Parameters + ---------- + sbase : libsbml.SBase + SBase from which the SBML annotations are read + + Returns + ------- + dict (annotation dictionary) + """ + annotation = {} + + # SBO term + if sbase.isSetSBOTerm(): + annotation["sbo"] = sbase.getSBOTermID() + + # RDF annotation + cvterms = sbase.getCVTerms() + if cvterms is None: + return + + for cvterm in cvterms: # type: libsbml.CVTerm + for k in range(cvterm.getNumResources()): + uri = cvterm.getResourceURI(k) + + # FIXME: read and store the qualifier + + tokens = uri.split('/') + if len(tokens) != 5 or not tokens[2] == "identifiers.org": + LOGGER.warning("%s does not conform to " + "http(s)://identifiers.org/collection/id" % uri) + continue + + provider, identifier = tokens[3], tokens[4] + if provider in annotation: + if isinstance(annotation[provider], string_types): + annotation[provider] = [annotation[provider]] + annotation[provider].append(identifier) else: - sbml_parameter.setValue(v) - sbml_law.addParameter(sbml_parameter) - sbml_reaction.setKineticLaw(sbml_law) - - # Checks if GPR and Subsystem annotations are present in the notes - # section and if they are the same as those in the reaction's - # gene_reaction_rule/ subsystem attribute. If they are not identical, - # they are set to be identical - note_dict = the_reaction.notes.copy() - if the_reaction.gene_reaction_rule: - note_dict['GENE ASSOCIATION'] = [ - str(the_reaction.gene_reaction_rule)] - if the_reaction.subsystem: - note_dict['SUBSYSTEM'] = [str(the_reaction.subsystem)] - - # In a cobrapy model the notes section is stored as a dictionary. The - # following section turns the key-value-pairs of the dictionary into a - # string and replaces recurring symbols so that the string has the i - # required syntax for an SBML doc. - note_str = str(list(iteritems(note_dict))) - note_start_tag, note_end_tag, note_delimiter = '

', '

', ':' - note_str = note_str.replace('(\'', note_start_tag) - note_str = note_str.replace('\']),', note_end_tag) - note_str = note_str.replace('\',', note_delimiter) - note_str = note_str.replace('\']', '') - note_str = note_str.replace('[\'', '') - note_str = note_str.replace( - '[', '') - note_str = note_str.replace(')]', note_end_tag + '') - sbml_reaction.setNotes(note_str) - - if use_fbc_package: - try: - from libsbml import ConversionProperties, LIBSBML_OPERATION_SUCCESS - conversion_properties = ConversionProperties() - conversion_properties.addOption( - "convert cobra", True, "Convert Cobra model") - result = sbml_doc.convert(conversion_properties) - if result != LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of COBRA to SBML+fbc failed") - except Exception as e: - error_string = 'Error saving as SBML+fbc. %s' - try: - # Check whether the FbcExtension is there - from libsbml import FbcExtension - error_string = error_string % e - except ImportError: - error_string = error_string % "FbcExtension not available in " - "libsbml. If use_fbc_package == True then libsbml must be " - "compiled with the fbc extension." - from libsbml import getLibSBMLDottedVersion - _sbml_version = getLibSBMLDottedVersion() - _major, _minor, _patch = map(int, _sbml_version.split('.')) - if _major < 5 or (_major == 5 and _minor < 8): - error_string += "You've got libsbml %s installed. " - "You need 5.8.0 or later with the fbc package" - - raise Exception(error_string) - return sbml_doc - - -def add_sbml_species(sbml_model, cobra_metabolite, note_start_tag, - note_end_tag, boundary_metabolite=False): - """A helper function for adding cobra metabolites to an sbml model. + # FIXME: always in list + annotation[provider] = identifier + + return annotation + + +def _sbase_annotations(sbase, annotation): + """Set SBase annotations based on cobra annotations. Parameters ---------- - sbml_model: sbml_model object + sbase : libsbml.SBase + SBML object to annotate + annotation : cobra annotation structure + cobra object with annotation information + """ + + if not annotation or len(annotation) == 0: + return - cobra_metabolite: a cobra.Metabolite object + # FIXME: currently no support for qualifiers + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + qualifier = libsbml.BQB_IS - note_start_tag: string - the start tag for parsing cobra notes. this will eventually - be supplanted when COBRA is worked into sbml. + meta_id = "meta_{}".format(sbase.id) + sbase.setMetaId(meta_id) + + # rdf_items = [] + for provider, identifiers in iteritems(annotation): + if provider in ["SBO", "sbo"]: + if provider == "SBO": + logging.warning("'SBO' provider is deprecated, " + "use 'sbo' provider instead") + sbase.setSBOTerm(identifiers) + else: + if isinstance(identifiers, string_types): + identifiers = (identifiers,) + + for identifier in identifiers: + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, + identifier)) + # FIXME: add a check that this worked + sbase.addCVTerm(cv) + + +# ----------------------------------- +# Validation +# ----------------------------------- +def validate_sbml_model(filename, use_libsbml=False, check_model=True, + internal_consistency=True, + check_units_consistency=False, + check_modeling_practice=False): + """Validate SBML model and returns the model along with a list of errors. - note_end_tag: string - the end tag for parsing cobra notes. this will eventually - be supplanted when COBRA is worked into sbml. - boundary_metabolite: bool - if metabolite boundary condition should be set or not + Parameters + ---------- + filename : str + The filename (or SBML string) of the SBML model to be validated. + use_libsbml : boolean {True, False} + Perform SBML validation via libsbml. This can take some time. + internal_consistency: boolean {True, False} + Check internal consistency. + check_units_consistency: boolean {True, False} + Check consistency of units. + check_modeling_practice: boolean {True, False} + Check modeling practise. + check_model: boolean {True, False} + Whether to also check some basic model properties such as reaction + boundaries and compartment formulas. Returns ------- - string: the created metabolite identifier + model : :class:`~cobra.core.Model.Model` object + The cobra model if the file could be read succesfully or None + otherwise. + errors : dict + Warnings and errors grouped by their respective types. + + Raises + ------ + CobraSBMLError + If the file is not a valid SBML Level 3 file with FBC. """ - sbml_species = sbml_model.createSpecies() - the_id = 'M_' + cobra_metabolite.id.replace('-', '__') - # Deal with legacy naming issues - the_compartment = cobra_metabolite.compartment - if the_id.endswith('[%s]' % the_compartment): - the_id = the_id[:-len('[%s]' % the_compartment)] - elif not the_id.endswith('_%s' % the_compartment): - the_id += '_%s' % the_compartment - if boundary_metabolite: - the_id += '_boundary' - sbml_species.setId(the_id) - metabolite_id = the_id - if boundary_metabolite: - sbml_species.setBoundaryCondition(True) - if cobra_metabolite.name: - sbml_species.setName(cobra_metabolite.name) - else: - sbml_species.setName(cobra_metabolite.id) - if the_compartment is not None: + # store errors + errors = {key: [] for key in ("validator", "warnings", "other", + "SBML errors")} + if use_libsbml: + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: + errors[key] = [] + + def err(err_msg, group="validator"): + errors[group].append(err_msg) + + # make sure there is exactly one model + doc = _get_doc_from_filename(filename) + model = doc.getModel() # type: libsbml.Model + if model is None: + raise CobraSBMLError("No SBML model detected in file.") + + if use_libsbml: + # set the unit checking, similar for the other settings + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) + + # validate the document + if internal_consistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + err(_error_string(e), "SBML_FATAL") + elif sev == libsbml.LIBSBML_SEV_ERROR: + err(_error_string(e), "SBML_ERROR") + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + err(_error_string(e), "SBML_SCHEMA_ERROR") + elif sev == libsbml.LIBSBML_SEV_WARNING: + err(_error_string(e), "SBML_WARNING") + + # ensure can be made into model + # all warnings generated while loading will be logged as errors + with catch_warnings(record=True) as warning_list: + simplefilter("always") try: - sbml_species.setCompartment(the_compartment) - except: - warn('metabolite failed: ' + the_id) - return cobra_metabolite - if cobra_metabolite.charge is not None: - sbml_species.setCharge(cobra_metabolite.charge) - # Deal with cases where the formula in the model is not an object but as a - # string - if cobra_metabolite.formula or cobra_metabolite.notes: - tmp_note = '' - if hasattr(cobra_metabolite.formula, 'id'): - tmp_note += '%sFORMULA: %s%s' % (note_start_tag, - cobra_metabolite.formula.id, - note_end_tag) - else: - tmp_note += '%sFORMULA: %s%s' % (note_start_tag, - cobra_metabolite.formula, - note_end_tag) - if hasattr(cobra_metabolite.notes, 'items'): - for the_id_type, the_id in cobra_metabolite.notes.items(): - if the_id_type.lower() == 'charge': - # Use of notes['CHARGE'] has been deprecated in favor of - # metabolite.charge - continue - if not isinstance(the_id_type, str): - the_id_type = str(the_id_type) - if hasattr(the_id, '__iter__') and len(the_id) == 1: - the_id = the_id[0] - if not isinstance(the_id, str): - the_id = str(the_id) - tmp_note += '%s%s: %s%s' % (note_start_tag, - the_id_type, - the_id, note_end_tag) - sbml_species.setNotes(tmp_note + '') - return metabolite_id - - -def fix_legacy_id(id, use_hyphens=False, fix_compartments=False): - id = id.replace('_DASH_', '__') - id = id.replace('_FSLASH_', '/') - id = id.replace('_BSLASH_', "\\") - id = id.replace('_LPAREN_', '(') - id = id.replace('_LSQBKT_', '[') - id = id.replace('_RSQBKT_', ']') - id = id.replace('_RPAREN_', ')') - id = id.replace('_COMMA_', ',') - id = id.replace('_PERIOD_', '.') - id = id.replace('_APOS_', "'") - id = id.replace('&', '&') - id = id.replace('<', '<') - id = id.replace('>', '>') - id = id.replace('"', '"') - if use_hyphens: - id = id.replace('__', '-') - else: - id = id.replace("-", "__") - if fix_compartments: - if len(id) > 2: - if (id[-3] == "(" and id[-1] == ")") or \ - (id[-3] == "[" and id[-1] == "]"): - id = id[:-3] + "_" + id[-2] - return id - - -def read_legacy_sbml(filename, use_hyphens=False): - """read in an sbml file and fix the sbml id's""" - model = create_cobra_model_from_sbml_file(filename, old_sbml=True) - for metabolite in model.metabolites: - metabolite.id = fix_legacy_id(metabolite.id) - model.metabolites._generate_index() - for reaction in model.reactions: - reaction.id = fix_legacy_id(reaction.id) - if reaction.id.startswith("EX_") and reaction.id.endswith("(e)"): - reaction.id = reaction.id[:-3] + "_e" - model.reactions._generate_index() - # remove boundary metabolites (end in _b and only present in exchanges) - for metabolite in list(model.metabolites): - if not metabolite.id.endswith("_b"): - continue - if len(metabolite._reaction) == 1: - if list(metabolite._reaction)[0].id.startswith("EX_"): - metabolite.remove_from_model() - model.metabolites._generate_index() - return model + model = _sbml_to_model(doc) + except CobraSBMLError as e: + err(str(e), "SBML errors") + return None, errors + except Exception as e: + err(str(e), "other") + return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) + + if check_model: + errors["validator"].extend(check_metabolite_compartment_formula(model)) + + return model, errors + + +def _error_string(error, k=None): + """String representation of SBMLError. + + Parameters + ---------- + error : libsbml.SBMLError + k : index of error + + Returns + ------- + string representation of error + """ + package = error.getPackage() + if package == '': + package = 'core' + + error_str = 'E{}: {} ({}, L{}, {}) \n' \ + '{}\n' \ + '[{}] {}\n' \ + '{}\n'.format( + k, error.getCategoryAsString(), package, error.getLine(), + 'code', + '-' * 60, + error.getSeverityAsString(), error.getShortMessage(), + error.getMessage()) + return error_str diff --git a/cobra/io/sbml3.py b/cobra/io/sbml3.py deleted file mode 100644 index 3433048ed..000000000 --- a/cobra/io/sbml3.py +++ /dev/null @@ -1,759 +0,0 @@ -# -*- coding: utf-8 -*- - -from __future__ import absolute_import - -import re -from ast import And, BoolOp, Name, Or -from bz2 import BZ2File -from collections import defaultdict -from decimal import Decimal -from gzip import GzipFile -from tempfile import NamedTemporaryFile -from warnings import catch_warnings, simplefilter, warn - -from six import iteritems, string_types - -from cobra.core import Configuration, Gene, Metabolite, Model, Reaction -from cobra.core.gene import parse_gpr -from cobra.manipulation.modify import _renames -from cobra.manipulation.validate import check_metabolite_compartment_formula -from cobra.util.solver import set_objective - - -try: - from lxml.etree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError, XPath) - - _with_lxml = True -except ImportError: - _with_lxml = False - try: - from xml.etree.cElementTree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError) - except ImportError: - XPath = None - from xml.etree.ElementTree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError) - -# use sbml level 2 from sbml.py (which uses libsbml). Eventually, it would -# be nice to use the libSBML converters directly instead. -try: - import libsbml -except ImportError: - libsbml = None -else: - from cobra.io.sbml import create_cobra_model_from_sbml_file as read_sbml2 - from cobra.io.sbml import write_cobra_model_to_sbml_file as write_sbml2 - -try: - from optlang.symbolics import Basic -except ImportError: - class Basic: - pass - - -CONFIGURATION = Configuration() - -# deal with namespaces -namespaces = {"fbc": "http://www.sbml.org/sbml/level3/version1/fbc/version2", - "sbml": "http://www.sbml.org/sbml/level3/version1/core", - "rdf": "http://www.w3.org/1999/02/22-rdf-syntax-ns#", - "bqbiol": "http://biomodels.net/biology-qualifiers/"} -for key in namespaces: - register_namespace(key, namespaces[key]) - - -def ns(query): - """replace prefixes with namespace""" - for prefix, uri in iteritems(namespaces): - query = query.replace(prefix + ":", "{" + uri + "}") - return query - - -# XPATH query wrappers -fbc_prefix = "{" + namespaces["fbc"] + "}" -sbml_prefix = "{" + namespaces["sbml"] + "}" - -SBML_DOT = "__SBML_DOT__" -# FBC TAGS -OR_TAG = ns("fbc:or") -AND_TAG = ns("fbc:and") -GENEREF_TAG = ns("fbc:geneProductRef") -GPR_TAG = ns("fbc:geneProductAssociation") -GENELIST_TAG = ns("fbc:listOfGeneProducts") -GENE_TAG = ns("fbc:geneProduct") -# XPATHS -BOUND_XPATH = ns("sbml:listOfParameters/sbml:parameter[@value]") -COMPARTMENT_XPATH = ns("sbml:listOfCompartments/sbml:compartment") -GENES_XPATH = GENELIST_TAG + "/" + GENE_TAG -SPECIES_XPATH = ns("sbml:listOfSpecies/sbml:species[@boundaryCondition='%s']") -OBJECTIVES_XPATH = ns("fbc:objective[@fbc:id='%s']/" - "fbc:listOfFluxObjectives/" - "fbc:fluxObjective") -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - -if _with_lxml: - RDF_ANNOTATION_XPATH = ("sbml:annotation/rdf:RDF/" - "rdf:Description[@rdf:about=$metaid]/" - "*[self::bqbiol:isEncodedBy or self::bqbiol:is]/" - "rdf:Bag/rdf:li/@rdf:resource") - extract_rdf_annotation = XPath(RDF_ANNOTATION_XPATH, namespaces=namespaces, - smart_strings=False) -else: - RDF_ANNOTATION_XPATH = ns("sbml:annotation/rdf:RDF/" - "rdf:Description[@rdf:about='%s']/" - "bqbiol:isEncodedBy/" - "rdf:Bag/rdf:li[@rdf:resource]") - - def extract_rdf_annotation(sbml_element, metaid): - search_xpath = RDF_ANNOTATION_XPATH % metaid - for i in sbml_element.iterfind(search_xpath): - yield get_attrib(i, "rdf:resource") - for i in sbml_element.iterfind(search_xpath.replace( - "isEncodedBy", "is")): - yield get_attrib(i, "rdf:resource") - - -class CobraSBMLError(Exception): - pass - - -def get_attrib(tag, attribute, type=lambda x: x, require=False): - value = tag.get(ns(attribute)) - if require and value is None: - msg = "required attribute '%s' not found in tag '%s'" % \ - (attribute, tag.tag) - if tag.get("id") is not None: - msg += " with id '%s'" % tag.get("id") - elif tag.get("name") is not None: - msg += " with name '%s'" % tag.get("name") - raise CobraSBMLError(msg) - return type(value) if value is not None else None - - -def set_attrib(xml, attribute_name, value): - if value is None or value == "": - return - xml.set(ns(attribute_name), str(value)) - - -def parse_stream(filename): - """parses filename or compressed stream to xml""" - try: - if hasattr(filename, "read"): - return parse(filename) - elif filename.endswith(".gz"): - with GzipFile(filename) as infile: - return parse(infile) - elif filename.endswith(".bz2"): - with BZ2File(filename) as infile: - return parse(infile) - else: - return parse(filename) - except ParseError as e: - raise CobraSBMLError("Malformed XML file: " + str(e)) - - -# string utility functions -def clip(string, prefix): - """clips a prefix from the beginning of a string if it exists - - >>> clip("R_pgi", "R_") - "pgi" - - """ - return string[len(prefix):] if string.startswith(prefix) else string - - -def strnum(number): - """Utility function to convert a number to a string""" - if isinstance(number, (Decimal, Basic, str)): - return str(number) - s = "%.15g" % number - return s.rstrip(".") - - -def construct_gpr_xml(parent, expression): - """create gpr xml under parent node""" - if isinstance(expression, BoolOp): - op = expression.op - if isinstance(op, And): - new_parent = SubElement(parent, AND_TAG) - elif isinstance(op, Or): - new_parent = SubElement(parent, OR_TAG) - else: - raise Exception("unsupported operation " + op.__class__) - for arg in expression.values: - construct_gpr_xml(new_parent, arg) - elif isinstance(expression, Name): - gene_elem = SubElement(parent, GENEREF_TAG) - set_attrib(gene_elem, "fbc:geneProduct", "G_" + expression.id) - else: - raise Exception("unsupported operation " + repr(expression)) - - -def annotate_cobra_from_sbml(cobra_element, sbml_element): - sbo_term = sbml_element.get("sboTerm") - if sbo_term is not None: - cobra_element.annotation["sbo"] = sbo_term - meta_id = get_attrib(sbml_element, "metaid") - if meta_id is None: - return - annotation = cobra_element.annotation - for uri in extract_rdf_annotation(sbml_element, metaid="#" + meta_id): - if not uri.startswith("http://identifiers.org/"): - warn("%s does not start with http://identifiers.org/" % uri) - continue - try: - provider, identifier = uri[23:].split("/", 1) - except ValueError: - warn("%s does not conform to http://identifiers.org/provider/id" - % uri) - continue - # handle multiple id's in the same database - if provider in annotation: - # make into a list if necessary - if isinstance(annotation[provider], string_types): - annotation[provider] = [annotation[provider]] - annotation[provider].append(identifier) - else: - cobra_element.annotation[provider] = identifier - - -def annotate_sbml_from_cobra(sbml_element, cobra_element): - if len(cobra_element.annotation) == 0: - return - # get the id so we can set the metaid - tag = sbml_element.tag - if tag.startswith(sbml_prefix) or tag[0] != "{": - prefix = "" - elif tag.startswith(fbc_prefix): - prefix = fbc_prefix - else: - raise ValueError("Can not annotate " + repr(sbml_element)) - id = sbml_element.get(prefix + "id") - if len(id) == 0: - raise ValueError("%s does not have id set" % repr(sbml_element)) - set_attrib(sbml_element, "metaid", id) - annotation = SubElement(sbml_element, ns("sbml:annotation")) - rdf_desc = SubElement(SubElement(annotation, ns("rdf:RDF")), - ns("rdf:Description")) - set_attrib(rdf_desc, "rdf:about", "#" + id) - bag = SubElement(SubElement(rdf_desc, ns("bqbiol:is")), - ns("rdf:Bag")) - for provider, identifiers in sorted(iteritems(cobra_element.annotation)): - if provider == "sbo": - set_attrib(sbml_element, "sboTerm", identifiers) - continue - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - for identifier in identifiers: - li = SubElement(bag, ns("rdf:li")) - set_attrib(li, "rdf:resource", "http://identifiers.org/%s/%s" % - (provider, identifier)) - - -def parse_xml_into_model(xml, number=float): - xml_model = xml.find(ns("sbml:model")) - if get_attrib(xml_model, "fbc:strict") != "true": - warn('loading SBML model without fbc:strict="true"') - - model_id = get_attrib(xml_model, "id") - model = Model(model_id) - model.name = xml_model.get("name") - - model.compartments = {c.get("id"): c.get("name") for c in - xml_model.findall(COMPARTMENT_XPATH)} - # add metabolites - for species in xml_model.findall(SPECIES_XPATH % 'false'): - met = get_attrib(species, "id", require=True) - met = Metabolite(clip(met, "M_")) - met.name = species.get("name") - annotate_cobra_from_sbml(met, species) - met.compartment = species.get("compartment") - met.charge = get_attrib(species, "fbc:charge", int) - met.formula = get_attrib(species, "fbc:chemicalFormula") - model.add_metabolites([met]) - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - boundary_metabolites = {clip(i.get("id"), "M_") - for i in xml_model.findall(SPECIES_XPATH % 'true')} - - # add genes - for sbml_gene in xml_model.iterfind(GENES_XPATH): - gene_id = get_attrib(sbml_gene, "fbc:id").replace(SBML_DOT, ".") - gene = Gene(clip(gene_id, "G_")) - gene.name = get_attrib(sbml_gene, "fbc:name") - if gene.name is None: - gene.name = get_attrib(sbml_gene, "fbc:label") - annotate_cobra_from_sbml(gene, sbml_gene) - model.genes.append(gene) - - def process_gpr(sub_xml): - """recursively convert gpr xml to a gpr string""" - if sub_xml.tag == OR_TAG: - return "( " + ' or '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == AND_TAG: - return "( " + ' and '.join(process_gpr(i) for i in sub_xml) + " )" - elif sub_xml.tag == GENEREF_TAG: - gene_id = get_attrib(sub_xml, "fbc:geneProduct", require=True) - return clip(gene_id, "G_") - else: - raise Exception("unsupported tag " + sub_xml.tag) - - bounds = {bound.get("id"): get_attrib(bound, "value", type=number) - for bound in xml_model.iterfind(BOUND_XPATH)} - # add reactions - reactions = [] - for sbml_reaction in xml_model.iterfind( - ns("sbml:listOfReactions/sbml:reaction")): - reaction = get_attrib(sbml_reaction, "id", require=True) - reaction = Reaction(clip(reaction, "R_")) - reaction.name = sbml_reaction.get("name") - annotate_cobra_from_sbml(reaction, sbml_reaction) - lb_id = get_attrib(sbml_reaction, "fbc:lowerFluxBound", require=True) - ub_id = get_attrib(sbml_reaction, "fbc:upperFluxBound", require=True) - try: - reaction.upper_bound = bounds[ub_id] - reaction.lower_bound = bounds[lb_id] - except KeyError as e: - raise CobraSBMLError("No constant bound with id '%s'" % str(e)) - reactions.append(reaction) - - stoichiometry = defaultdict(lambda: 0) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfReactants/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] -= \ - number(species_reference.get("stoichiometry")) - for species_reference in sbml_reaction.findall( - ns("sbml:listOfProducts/sbml:speciesReference")): - met_name = clip(species_reference.get("species"), "M_") - stoichiometry[met_name] += \ - get_attrib(species_reference, "stoichiometry", - type=number, require=True) - # needs to have keys of metabolite objects, not ids - object_stoichiometry = {} - for met_id in stoichiometry: - if met_id in boundary_metabolites: - warn("Boundary metabolite '%s' used in reaction '%s'" % - (met_id, reaction.id)) - continue - try: - metabolite = model.metabolites.get_by_id(met_id) - except KeyError: - warn("ignoring unknown metabolite '%s' in reaction %s" % - (met_id, reaction.id)) - continue - object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) - # set gene reaction rule - gpr_xml = sbml_reaction.find(GPR_TAG) - if gpr_xml is not None and len(gpr_xml) != 1: - warn("ignoring invalid geneAssociation for " + repr(reaction)) - gpr_xml = None - gpr = process_gpr(gpr_xml[0]) if gpr_xml is not None else '' - # remove outside parenthesis, if any - if gpr.startswith("(") and gpr.endswith(")"): - gpr = gpr[1:-1].strip() - gpr = gpr.replace(SBML_DOT, ".") - reaction.gene_reaction_rule = gpr - try: - model.add_reactions(reactions) - except ValueError as e: - warn(str(e)) - - # objective coefficients are handled after all reactions are added - obj_list = xml_model.find(ns("fbc:listOfObjectives")) - if obj_list is None: - warn("listOfObjectives element not found") - return model - target_objective_id = get_attrib(obj_list, "fbc:activeObjective") - target_objective = obj_list.find( - ns("fbc:objective[@fbc:id='{}']".format(target_objective_id))) - obj_direction_long = get_attrib(target_objective, "fbc:type") - obj_direction = LONG_SHORT_DIRECTION[obj_direction_long] - - obj_query = OBJECTIVES_XPATH % target_objective_id - coefficients = {} - for sbml_objective in obj_list.findall(obj_query): - rxn_id = clip(get_attrib(sbml_objective, "fbc:reaction"), "R_") - try: - objective_reaction = model.reactions.get_by_id(rxn_id) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' not found" % rxn_id) - try: - coefficients[objective_reaction] = get_attrib( - sbml_objective, "fbc:coefficient", type=number) - except ValueError as e: - warn(str(e)) - set_objective(model, coefficients) - model.solver.objective.direction = obj_direction - return model - - -def model_to_xml(cobra_model, units=True): - xml = Element("sbml", xmlns=namespaces["sbml"], level="3", version="1", - sboTerm="SBO:0000624") - set_attrib(xml, "fbc:required", "false") - xml_model = SubElement(xml, "model") - set_attrib(xml_model, "fbc:strict", "true") - if cobra_model.id is not None: - xml_model.set("id", cobra_model.id) - if cobra_model.name is not None: - xml_model.set("name", cobra_model.name) - - # if using units, add in mmol/gdw/hr - if units: - unit_def = SubElement( - SubElement(xml_model, "listOfUnitDefinitions"), - "unitDefinition", id="mmol_per_gDW_per_hr") - list_of_units = SubElement(unit_def, "listOfUnits") - SubElement(list_of_units, "unit", kind="mole", scale="-3", - multiplier="1", exponent="1") - SubElement(list_of_units, "unit", kind="gram", scale="0", - multiplier="1", exponent="-1") - SubElement(list_of_units, "unit", kind="second", scale="0", - multiplier="3600", exponent="-1") - - # create the element for the flux objective - obj_list_tmp = SubElement(xml_model, ns("fbc:listOfObjectives")) - set_attrib(obj_list_tmp, "fbc:activeObjective", "obj") - obj_list_tmp = SubElement(obj_list_tmp, ns("fbc:objective")) - set_attrib(obj_list_tmp, "fbc:id", "obj") - set_attrib(obj_list_tmp, "fbc:type", - SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - flux_objectives_list = SubElement(obj_list_tmp, - ns("fbc:listOfFluxObjectives")) - - # create the element for the flux bound parameters - parameter_list = SubElement(xml_model, "listOfParameters") - param_attr = {"constant": "true"} - if units: - param_attr["units"] = "mmol_per_gDW_per_hr" - # the most common bounds are the minimum, maximum, and 0 - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = CONFIGURATION.lower_bound - max_value = CONFIGURATION.upper_bound - - SubElement(parameter_list, "parameter", value=strnum(min_value), - id="cobra_default_lb", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value=strnum(max_value), - id="cobra_default_ub", sboTerm="SBO:0000626", **param_attr) - SubElement(parameter_list, "parameter", value="0", - id="cobra_0_bound", sboTerm="SBO:0000626", **param_attr) - - def create_bound(reaction, bound_type): - """returns the str id of the appropriate bound for the reaction - - The bound will also be created if necessary""" - value = getattr(reaction, bound_type) - if value == min_value: - return "cobra_default_lb" - elif value == 0: - return "cobra_0_bound" - elif value == max_value: - return "cobra_default_ub" - else: - param_id = "R_" + reaction.id + "_" + bound_type - SubElement(parameter_list, "parameter", id=param_id, - value=strnum(value), sboTerm="SBO:0000625", - **param_attr) - return param_id - - # add in compartments - compartments_list = SubElement(xml_model, "listOfCompartments") - compartments = cobra_model.compartments - for compartment, name in iteritems(compartments): - SubElement(compartments_list, "compartment", id=compartment, name=name, - constant="true") - - # add in metabolites - species_list = SubElement(xml_model, "listOfSpecies") - for met in cobra_model.metabolites: - species = SubElement(species_list, "species", - id="M_" + met.id, - # Useless required SBML parameters - constant="false", - boundaryCondition="false", - hasOnlySubstanceUnits="false") - set_attrib(species, "name", met.name) - annotate_sbml_from_cobra(species, met) - set_attrib(species, "compartment", met.compartment) - set_attrib(species, "fbc:charge", met.charge) - set_attrib(species, "fbc:chemicalFormula", met.formula) - - # add in genes - if len(cobra_model.genes) > 0: - genes_list = SubElement(xml_model, GENELIST_TAG) - for gene in cobra_model.genes: - gene_id = gene.id.replace(".", SBML_DOT) - sbml_gene = SubElement(genes_list, GENE_TAG) - set_attrib(sbml_gene, "fbc:id", "G_" + gene_id) - name = gene.name - if name is None or len(name) == 0: - name = gene.id - set_attrib(sbml_gene, "fbc:label", gene_id) - set_attrib(sbml_gene, "fbc:name", name) - annotate_sbml_from_cobra(sbml_gene, gene) - - # add in reactions - reactions_list = SubElement(xml_model, "listOfReactions") - for reaction in cobra_model.reactions: - id = "R_" + reaction.id - sbml_reaction = SubElement( - reactions_list, "reaction", - id=id, - # Useless required SBML parameters - fast="false", - reversible=str(reaction.lower_bound < 0).lower()) - set_attrib(sbml_reaction, "name", reaction.name) - annotate_sbml_from_cobra(sbml_reaction, reaction) - # add in bounds - set_attrib(sbml_reaction, "fbc:upperFluxBound", - create_bound(reaction, "upper_bound")) - set_attrib(sbml_reaction, "fbc:lowerFluxBound", - create_bound(reaction, "lower_bound")) - - # objective coefficient - if reaction.objective_coefficient != 0: - objective = SubElement(flux_objectives_list, - ns("fbc:fluxObjective")) - set_attrib(objective, "fbc:reaction", id) - set_attrib(objective, "fbc:coefficient", - strnum(reaction.objective_coefficient)) - - # stoichiometry - reactants = {} - products = {} - for metabolite, stoichiomety in iteritems(reaction._metabolites): - met_id = "M_" + metabolite.id - if stoichiomety > 0: - products[met_id] = strnum(stoichiomety) - else: - reactants[met_id] = strnum(-stoichiomety) - if len(reactants) > 0: - reactant_list = SubElement(sbml_reaction, "listOfReactants") - for met_id, stoichiomety in sorted(iteritems(reactants)): - SubElement(reactant_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - if len(products) > 0: - product_list = SubElement(sbml_reaction, "listOfProducts") - for met_id, stoichiomety in sorted(iteritems(products)): - SubElement(product_list, "speciesReference", species=met_id, - stoichiometry=stoichiomety, constant="true") - - # gene reaction rule - gpr = reaction.gene_reaction_rule - if gpr is not None and len(gpr) > 0: - gpr = gpr.replace(".", SBML_DOT) - gpr_xml = SubElement(sbml_reaction, GPR_TAG) - try: - parsed, _ = parse_gpr(gpr) - construct_gpr_xml(gpr_xml, parsed.body) - except Exception as e: - print("failed on '%s' in %s" % - (reaction.gene_reaction_rule, repr(reaction))) - raise e - - return xml - - -def read_sbml_model(filename, number=float, **kwargs): - if not _with_lxml: - warn("Install lxml for faster SBML I/O", ImportWarning) - xmlfile = parse_stream(filename) - xml = xmlfile.getroot() - # use libsbml if not l3v1 with fbc v2 - use_libsbml = (xml.get("level") != "3" or xml.get("version") != "1" or - get_attrib(xml, "fbc:required") is None) - if use_libsbml: - if libsbml is None: - raise ImportError("libSBML required for fbc < 2") - # libsbml needs a file string, so write to temp file if a file handle - if hasattr(filename, "read"): - with NamedTemporaryFile(suffix=".xml", delete=False) as outfile: - xmlfile.write(outfile, encoding="UTF-8", xml_declaration=True) - filename = outfile.name - return read_sbml2(filename, **kwargs) - try: - return parse_xml_into_model(xml, number=number) - except Exception: - raise CobraSBMLError( - "Something went wrong reading the model. You can get a detailed " - "report using the `cobra.io.sbml3.validate_sbml_model` function " - "or using the online validator at http://sbml.org/validator") - - -id_required = {ns(i) for i in ("sbml:model", "sbml:reaction:", "sbml:species", - "fbc:geneProduct", "sbml:compartment", - "sbml:parameter", "sbml:UnitDefinition", - "fbc:objective")} -invalid_id_detector = re.compile("|".join(re.escape(i[0]) for i in _renames)) - - -def validate_sbml_model(filename, check_model=True): - """Returns the model along with a list of errors. - - Parameters - ---------- - filename : str - The filename of the SBML model to be validated. - check_model: bool, optional - Whether to also check some basic model properties such as reaction - boundaries and compartment formulas. - - Returns - ------- - model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None - otherwise. - errors : dict - Warnings and errors grouped by their respective types. - - Raises - ------ - CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. - """ - xmlfile = parse_stream(filename) - xml = xmlfile.getroot() - # use libsbml if not l3v1 with fbc v2 - use_libsbml = (xml.get("level") != "3" or xml.get("version") != "1" or - get_attrib(xml, "fbc:required") is None) - if use_libsbml: - raise CobraSBMLError("XML is not SBML level 3 v1 with fbc v2") - - errors = {k: [] for k in ("validator", "warnings", "SBML errors", "other")} - - def err(err_msg, group="validator"): - errors[group].append(err_msg) - - # make sure there is exactly one model - xml_models = xml.findall(ns("sbml:model")) - if len(xml_models) == 0: - raise CobraSBMLError("No SBML model detected in file") - if len(xml_models) > 1: - err("More than 1 SBML model detected in file") - xml_model = xml_models[0] - - # make sure all sbml id's are valid - all_ids = set() - for element in xmlfile.iter(): - if element.tag.startswith(fbc_prefix): - prefix = fbc_prefix - elif element.tag.startswith(sbml_prefix): - prefix = "" - else: - continue - str_id = element.get(prefix + "id", None) - element_name = element.tag.split("}")[-1] - id_repr = "%s id '%s' " % (element_name, str_id) - if str_id is None or len(str_id) == 0: - if element.tag in id_required: - err(element_name + " missing id") - else: - if str_id in all_ids: - err("duplicate id for " + id_repr) - all_ids.add(str_id) - try: - str_id.encode("ascii") - except UnicodeEncodeError as e: - err("invalid character '%s' found in %s" % - (str_id[e.start:e.end], id_repr)) - if invalid_id_detector.search(str_id): - bad_chars = "".join(invalid_id_detector.findall(str_id)) - err("invalid character%s '%s' found in %s" % - ("s" if len(bad_chars) > 1 else "", bad_chars, id_repr)) - if not str_id[0].isalpha(): - err("%s does not start with alphabet character" % id_repr) - - # check SBO terms - for element in xml.findall(".//*[@sboTerm]"): - sbo_term = element.get("sboTerm") - if not sbo_term.startswith("SBO:"): - err("sboTerm '%s' does not begin with 'SBO:'" % sbo_term) - - # ensure can be made into model - # all warnings generated while loading will be logged as errors - with catch_warnings(record=True) as warning_list: - simplefilter("always") - try: - model = parse_xml_into_model(xml) - except CobraSBMLError as e: - err(str(e), "SBML errors") - return None, errors - except Exception as e: - err(str(e), "other") - return None, errors - errors["warnings"].extend(str(i.message) for i in warning_list) - - # check genes - xml_genes = { - get_attrib(i, "fbc:id").replace(SBML_DOT, ".") - for i in xml_model.iterfind(GENES_XPATH)} - for gene in model.genes: - if "G_" + gene.id not in xml_genes and gene.id not in xml_genes: - err("No gene specfied with id 'G_%s'" % gene.id) - - if check_model: - errors["validator"].extend(check_metabolite_compartment_formula(model)) - - return model, errors - - -def write_sbml_model(cobra_model, filename, use_fbc_package=True, **kwargs): - if not _with_lxml: - warn("Install lxml for faster SBML I/O", ImportWarning) - if not use_fbc_package: - if libsbml is None: - raise ImportError("libSBML required to write non-fbc models") - write_sbml2(cobra_model, filename, use_fbc_package=False, **kwargs) - return - # create xml - xml = model_to_xml(cobra_model, **kwargs) - write_args = {"encoding": "UTF-8", "xml_declaration": True} - if _with_lxml: - write_args["pretty_print"] = True - write_args["pretty_print"] = True - else: - indent_xml(xml) - # write xml to file - should_close = True - if hasattr(filename, "write"): - xmlfile = filename - should_close = False - elif filename.endswith(".gz"): - xmlfile = GzipFile(filename, "wb") - elif filename.endswith(".bz2"): - xmlfile = BZ2File(filename, "wb") - else: - xmlfile = open(filename, "wb") - ElementTree(xml).write(xmlfile, **write_args) - if should_close: - xmlfile.close() - - -# inspired by http://effbot.org/zone/element-lib.htm#prettyprint -def indent_xml(elem, level=0): - """indent xml for pretty printing""" - i = "\n" + level * " " - if len(elem): - if not elem.text or not elem.text.strip(): - elem.text = i + " " - if not elem.tail or not elem.tail.strip(): - elem.tail = i - for elem in elem: - indent_xml(elem, level + 1) - if not elem.tail or not elem.tail.strip(): - elem.tail = i - else: - if level and (not elem.tail or not elem.tail.strip()): - elem.tail = i diff --git a/cobra/io/sbmlnew.py b/cobra/io/sbmlnew.py deleted file mode 100644 index e03c2c83f..000000000 --- a/cobra/io/sbmlnew.py +++ /dev/null @@ -1,1217 +0,0 @@ -""" -SBML import and export using python-libsbml(-experimental). - -- The SBML importer supports all versions of SBML and the fbc package. -- The SBML exporter writes SBML L3 models. -- Annotation information is stored on the cobrapy objects -- Information from the group package is read - -Parsing of fbc models was implemented as efficient as possible, whereas -(discouraged) fallback solutions are not optimized for efficiency. - -TODO: fix incorrect boundary conditions - -TODO: support compression on file handles -TODO: support writing to file handles - -TODO: update annotation format (and support qualifiers) -TODO: write groups information -TODO: read groups information -TODO: write compartment annotations and notes -TODO: better validation -""" - -from __future__ import absolute_import - -import os -import re -import traceback -import logging -from warnings import catch_warnings, simplefilter -from six import string_types, iteritems -from collections import defaultdict, namedtuple - -import libsbml -from cobra.core import Gene, Metabolite, Model, Reaction -from cobra.util.solver import set_objective, linear_reaction_coefficients -from cobra.manipulation.validate import check_metabolite_compartment_formula - - -class CobraSBMLError(Exception): - """ SBML error class. """ - pass - - -LOGGER = logging.getLogger(__name__) -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} - -# ---------------------------------------------------------- -# Defaults for writing SBML -# ---------------------------------------------------------- -LOWER_BOUND = -1000 -UPPER_BOUND = 1000 -LOWER_BOUND_ID = "cobra_default_lb" -UPPER_BOUND_ID = "cobra_default_ub" -ZERO_BOUND_ID = "cobra_0_bound" - -SBO_FBA_FRAMEWORK = "SBO:0000624" -SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" -SBO_FLUX_BOUND = "SBO:0000625" - -Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) -UNITS_FLUX = ("mmol_per_gDW_per_hr", - [ - Unit(kind=libsbml.UNIT_KIND_MOLE, scale=-3, multiplier=1, - exponent=1), - Unit(kind=libsbml.UNIT_KIND_GRAM, scale=0, multiplier=1, - exponent=-1), - Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, - exponent=-1) - ]) -# ---------------------------------------------------------- -# Functions for id replacements (import/export) -# ---------------------------------------------------------- -F_GENE = "F_GENE" -F_GENE_REV = "F_GENE_REV" -F_SPECIE = "F_SPECIE" -F_SPECIE_REV = "F_SPECIE_REV" -F_REACTION = "F_REACTION" -F_REACTION_REV = "F_REACTION_REV" - -SBML_DOT = "__SBML_DOT__" - - -def _clip(s, prefix): - """Clips a prefix from the beginning of a string if it exists.""" - return s[len(prefix):] if s.startswith(prefix) else s - - -def _f_gene(s, prefix="G_"): - s = s.replace(SBML_DOT, ".") - return _clip(s, prefix) - - -def _f_gene_rev(s, prefix="G_"): - return prefix + s.replace(".", SBML_DOT) - - -def _f_specie(s, prefix="M_"): - return _clip(s, prefix) - - -def _f_specie_rev(s, prefix="M_"): - return prefix + s - - -def _f_reaction(s, prefix="R_"): - return _clip(s, prefix) - - -def _f_reaction_rev(s, prefix="R_"): - return prefix + s - - -F_REPLACE = { - F_GENE: _f_gene, - F_GENE_REV: _f_gene_rev, - F_SPECIE: _f_specie, - F_SPECIE_REV: _f_specie_rev, - F_REACTION: _f_reaction, - F_REACTION_REV: _f_reaction_rev, -} - - -# ---------------------- -# Read SBML -# ---------------------- -def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): - """Reads SBML model from given filename. - - If the given filename ends with the suffix ''.gz'' (for example, - ''myfile.xml.gz'),' the file is assumed to be compressed in gzip - format and will be automatically decompressed upon reading. Similarly, - if the given filename ends with ''.zip'' or ''.bz2',' the file is - assumed to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be read uncompressed. Note that - if the file is in zip format but the archive contains more than one - file, only the first file in the archive will be read and the rest - ignored. - - To read a gzip/zip file, libSBML needs to be configured and linked - with the zlib library at compile time. It also needs to be linked - with the bzip2 library to read files in bzip2 format. (Both of these - are the default configurations for libSBML.) - - This function supports SBML with FBC-v1 and FBC-v2. FBC-v1 models - are converted to FBC-v2 models before reading. - - The parser tries to fall back to information in notes dictionaries - if information is not available in the FBC packages, e.g., - CHARGE, FORMULA on species, or GENE_ASSOCIATION, SUBSYSTEM on reactions. - - Parameters - ---------- - filename : path to SBML file, or SBML string, or SBML file handle - SBML which is read into cobra model - number: data type of stoichiometry: {float, int} - In which data type should the stoichiometry be parsed. - f_replace : dict of replacement functions for id replacement - Dictionary of replacement functions for gene, specie, and reaction. - By default the following id changes are performed on import: - clip G_ from genes, clip M_ from species, clip R_ from reactions - If no replacements should be performed, set f_replace={}, None - - Returns - ------- - cobra.core.Model - - Notes - ----- - Provided file handles cannot be opened in binary mode, i.e., use - with open(path, "r" as f): - read_sbml_model(f) - File handles to compressed files are not supported yet. - """ - try: - doc = _get_doc_from_filename(filename) - return _sbml_to_model(doc, number=number, - f_replace=f_replace, **kwargs) - except Exception: - print(traceback.print_exc()) - raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml3.validate_sbml_model` " - "function or using the online validator at " - "http://sbml.org/validator") - - -def _get_doc_from_filename(filename): - """Get SBMLDocument from given filename. - - Parameters - ---------- - filename : path to SBML, or SBML string, or filehandle - - Returns - ------- - libsbml.SBMLDocument - """ - print(filename) - if isinstance(filename, string_types): - if os.path.exists(filename): - # SBML as file - doc = libsbml.readSBMLFromFile( - filename) # type: libsbml.SBMLDocument - else: - # SBML as string representation - doc = libsbml.readSBMLFromString(filename) - elif hasattr(filename, "read"): - # File handle - doc = libsbml.readSBMLFromString(filename.read()) - else: - raise CobraSBMLError("Input format for 'filename' is not supported.") - - return doc - - -def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): - """Creates cobra model from SBMLDocument. - - Parameters - ---------- - doc: libsbml.SBMLDocument - number: data type of stoichiometry: {float, int} - In which data type should the stoichiometry be parsed. - f_replace : dict of replacement functions for id replacement - - Returns - ------- - cobra.core.Model - """ - if f_replace is None: - f_replace = {} - - # SBML model - model = doc.getModel() # type: libsbml.Model - if model is None: - raise CobraSBMLError("No SBML model detected in file.") - model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin - - if not model_fbc: - LOGGER.warning("Model does not contain FBC information.") - else: - if not model_fbc.isSetStrict(): - LOGGER.warning('Loading SBML model without fbc:strict="true"') - - # fbc-v1 (legacy) - doc_fbc = doc.getPlugin("fbc") # type: libsbml.FbcSBMLDocumentPlugin - fbc_version = doc_fbc.getPackageVersion() - - if fbc_version == 1: - LOGGER.warning("Loading SBML with fbc-v1 (models should be encoded" - " using fbc-v2)") - conversion_properties = libsbml.ConversionProperties() - conversion_properties.addOption("convert fbc v1 to fbc v2", True, - "Convert FBC-v1 model to FBC-v2") - result = doc.convert(conversion_properties) - if result != libsbml.LIBSBML_OPERATION_SUCCESS: - raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") - - # Model - cobra_model = Model(model.id) - cobra_model.name = model.name - - # meta information - meta = { - "model.id": model.getId(), - "level": model.getLevel(), - "version": model.getVersion(), - "packages": [] - } - # History - creators = [] - created = None - if model.isSetModelHistory(): - history = model.getModelHistory() # type: libsbml.ModelHistory - - if history.isSetCreatedDate(): - created = history.getCreatedDate() - - for c in history.getListCreators(): # type: libsbml.ModelCreator - creators.append({ - "familyName": c.getFamilyName() if c.isSetFamilyName() else None, # noqa: E501 - "givenName": c.getGivenName() if c.isSetGivenName() else None, - "organisation": c.getOrganisation() if c.isSetOrganisation() else None, # noqa: E501 - "email": c.getEmail() if c.isSetEmail() else None, - }) - - meta["creators"] = creators - meta["created"] = created - meta["notes"] = _parse_notes(doc) - meta["notes"] = _parse_notes(doc) - meta["annotation"] = _parse_annotations(doc) - - info = "<{}> SBML L{}V{}".format(model.getId(), - model.getLevel(), model.getVersion()) - packages = {} - for k in range(doc.getNumPlugins()): - plugin = doc.getPlugin(k) # type:libsbml.SBasePlugin - key, value = plugin.getPackageName(), plugin.getPackageVersion() - packages[key] = value - info += ", {}-v{}".format(key, value) - if key not in ["fbc", "groups"]: - LOGGER.warning("SBML package '{}' not supported by cobrapy," - "information is not parsed".format(key)) - meta["info"] = info - meta["packages"] = packages - cobra_model._sbml = meta - print("READ", cobra_model._sbml["info"]) - - # notes and annotations - cobra_model.notes = _parse_notes(model) - cobra_model.annotation = _parse_annotations(model) - - # Compartments - cobra_model.compartments = {c.id: c.name for c in model.compartments} - - # Species - boundary_ids = set() - metabolites = [] - for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.id, "id") - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - - met = Metabolite(sid) - met.name = s.name - met.notes = _parse_notes(s) - met._notes = _parse_notes_dictionary(s) - met.annotation = _parse_annotations(s) - met.compartment = s.compartment - - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if s_fbc: - met.charge = s_fbc.getCharge() - met.formula = s_fbc.getChemicalFormula() - else: - if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s, use fbc:charge" - "instead." % s) - met.charge = s.getCharge() - else: - if 'CHARGE' in met._notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s, " - "use fbc:charge instead." % s) - try: - met.charge = int(met._notes['CHARGE']) - except ValueError: - # handle nan, na, NA, ... - pass - - if 'FORMULA' in met._notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s, " - "use fbc:chemicalFormula instead." % s) - met.formula = met._notes['FORMULA'] - - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - if s.getBoundaryCondition() is True: - boundary_ids.add(s.id) - - metabolites.append(met) - - cobra_model.add_metabolites(metabolites) - - # Genes - if model_fbc: - for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct - gid = gp.id - if f_replace and F_GENE in f_replace: - gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gp.name - if gene.name is None: - gene.name = gp.getId() - gene.annotation = _parse_annotations(gp) - gene.notes = _parse_notes(gp) - - cobra_model.genes.append(gene) - else: - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - # fallback to notes information - - notes = _parse_notes_dictionary(reaction) - if "GENE ASSOCIATION" in notes: - gpr = notes['GENE ASSOCIATION'] - elif "GENE_ASSOCIATION" in notes: - gpr = notes['GENE_ASSOCIATION'] - else: - gpr = '' - - if len(gpr) > 0: - gpr = gpr.replace("(", ";") - gpr = gpr.replace(")", ";") - gpr = gpr.replace("or", ";") - gpr = gpr.replace("and", ";") - gids = [t.strip() for t in gpr.split(';')] - # create missing genes - for gid in gids: - if f_replace and F_GENE in f_replace: - gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) - - # GPR rules - def process_association(ass): - """ Recursively convert gpr association to a gpr string. """ - if ass.isFbcOr(): - return " ".join( - ["(", ' or '.join(process_association(c) - for c in ass.getListOfAssociations()), ")"] - ) - elif ass.isFbcAnd(): - return " ".join( - ["(", ' and '.join(process_association(c) - for c in ass.getListOfAssociations()), ")"]) - elif ass.isGeneProductRef(): - gid = ass.getGeneProduct() - if f_replace and F_GENE in f_replace: - return f_replace[F_GENE](gid) - else: - return gid - - # Reactions - reactions = [] - for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - reaction = Reaction(rid) - reaction.name = r.name - reaction.annotation = _parse_annotations(r) - reaction.notes = _parse_notes(r) - reaction._notes = _parse_notes_dictionary(r) - - # set bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - if r_fbc: - # bounds in fbc - lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), - "lowerFluxBound") - ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), - "upperFluxBound") - p_lb = model.getParameter(lb_id) - p_ub = model.getParameter(ub_id) - - if p_lb.constant and (p_lb.value is not None): - reaction.lower_bound = p_lb.value - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_lb, r)) - - if p_ub.constant and (p_ub.value is not None): - reaction.upper_bound = p_ub.value - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_ub, r)) - - elif r.isSetKineticLaw(): - # some legacy models encode bounds in kinetic laws - klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_lb = klaw.getParameter("LOWER_BOUND") - if p_lb: - reaction.lower_bound = p_lb.value - else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - p_ub = klaw.getParameter("UPPER_BOUND") - if p_ub: - reaction.upper_bound = p_ub.value - else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - - LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % r) - - else: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) - - reactions.append(reaction) - - # parse equation - stoichiometry = defaultdict(lambda: 0) - for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) - - for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference - sid = sref.getSpecies() - if f_replace and F_SPECIE in f_replace: - sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) - - # needs to have keys of metabolite objects, not ids - object_stoichiometry = {} - for met_id in stoichiometry: - - # FIXME: THIS IS INCORRECT BEHAVIOUR - # boundary species must be created but additional exchange - # reactions must be added to the model - if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.id)) - continue - try: - metabolite = cobra_model.metabolites.get_by_id(met_id) - except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.id)) - continue - object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) - - # GPR - if r_fbc: - gpr = '' - gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation - if gpa is not None: - # type: libsbml.FbcAssociation - association = gpa.getAssociation() - gpr = process_association(association) - else: - # fallback to notes information - notes = reaction._notes - if "GENE ASSOCIATION" in notes: - gpr = notes['GENE ASSOCIATION'] - elif "GENE_ASSOCIATION" in notes: - gpr = notes['GENE_ASSOCIATION'] - else: - gpr = '' - - if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead." % r) - if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) - - # remove outside parenthesis, if any - if gpr.startswith("(") and gpr.endswith(")"): - gpr = gpr[1:-1].strip() - - reaction.gene_reaction_rule = gpr - - cobra_model.add_reactions(reactions) - - # Objective - obj_direction = "max" - coefficients = {} - if model_fbc: - obj_list = model_fbc.getListOfObjectives() # noqa: E501 type: libsbml.ListOfObjectives - if obj_list is None: - LOGGER.warning("listOfObjectives element not found") - elif obj_list.size() == 0: - LOGGER.warning("No objective in listOfObjectives") - elif not obj_list.getActiveObjective(): - LOGGER.warning("No active objective in listOfObjectives") - else: - obj_id = obj_list.getActiveObjective() - obj = model_fbc.getObjective(obj_id) # type: libsbml.Objective - obj_direction = LONG_SHORT_DIRECTION[obj.getType()] - - for flux_obj in obj.getListOfFluxObjectives(): # noqa: E501 type: libsbml.FluxObjective - rid = flux_obj.getReaction() - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - try: - objective_reaction = cobra_model.reactions.get_by_id(rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) - try: - coefficients[objective_reaction] = number( - flux_obj.getCoefficient() - ) - except ValueError as e: - LOGGER.warning(str(e)) - set_objective(cobra_model, coefficients) - cobra_model.solver.objective.direction = obj_direction - else: - # some legacy models encode objective coefficients in kinetic laws - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - if reaction.isSetKineticLaw(): - - klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_oc = klaw.getParameter( - "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter - if p_oc: - rid = reaction.id - if f_replace and F_REACTION in f_replace: - rid = f_replace[F_REACTION](rid) - try: - objective_reaction = cobra_model.reactions.get_by_id( - rid) - except KeyError: - raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) - try: - coefficients[objective_reaction] = number(p_oc.value) - except ValueError as e: - LOGGER.warning(str(e)) - - LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % reaction) - - set_objective(cobra_model, coefficients) - cobra_model.solver.objective.direction = obj_direction - - # TODO: parse groups - - return cobra_model - - -# ---------------------- -# Write SBML -# ---------------------- -def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): - """Writes cobra model to filename. - - The created model is SBML level 3 version 1 (L1V3) with - fbc package v2 (fbc-v2). - - If the given filename ends with the suffix ".gz" (for example, - "myfile.xml.gz"), libSBML assumes the caller wants the file to be - written compressed in gzip format. Similarly, if the given filename - ends with ".zip" or ".bz2", libSBML assumes the caller wants the - file to be compressed in zip or bzip2 format (respectively). Files - whose names lack these suffixes will be written uncompressed. Special - considerations for the zip format: If the given filename ends with - ".zip", the file placed in the zip archive will have the suffix - ".xml" or ".sbml". For example, the file in the zip archive will - be named "test.xml" if the given filename is "test.xml.zip" or - "test.zip". Similarly, the filename in the archive will be - "test.sbml" if the given filename is "test.sbml.zip". - - Parameters - ---------- - cobra_model : cobra.core.Model - Model instance which is written to SBML - filename : string - path to which the model is written - use_fbc_package : boolean {True, False} - should the fbc package be used - f_replace: dict of replacement functions for id replacement - """ - doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) - - -def _model_to_sbml(cobra_model, f_replace=None, units=True): - """Convert Cobra model to SBMLDocument. - - Parameters - ---------- - cobra_model : cobra.core.Model - Cobra model instance - f_replace : dict of replacement functions - Replacement to apply on identifiers. - units : boolean - Should the FLUX_UNITS be written in the SBMLDocument. - - Returns - ------- - libsbml.SBMLDocument - """ - if f_replace is None: - f_replace = {} - - sbmlns = libsbml.SBMLNamespaces(3, 1) - sbmlns.addPackageNamespace("fbc", 2) - - doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument - doc.setPackageRequired("fbc", False) - doc.setSBOTerm(SBO_FBA_FRAMEWORK) - model = doc.createModel() # type: libsbml.Model - model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin - model_fbc.setStrict(True) - - if cobra_model.id is not None: - model.setId(cobra_model.id) - if cobra_model.name is not None: - model.setName(cobra_model.name) - - # Meta information (ModelHistory) - print("WRITE", cobra_model._sbml["info"]) - if hasattr(cobra_model, "_sbml"): - meta = cobra_model._sbml - history = libsbml.ModelHistory() # type: libsbml.ModelHistory - if "created" in meta: - history.setCreatedDate(meta["created"]) - if "annotation" in meta: - _sbase_annotations(doc, meta["annotation"]) - _sbase_notes(doc, meta["notes"]) - if "creators" in meta: - for creator in meta["creators"]: - c = libsbml.ModelCreator() # type: libsbml.ModelCreator - if creator.get("familyName", None): - c.setFamilyName(creator["familyName"]) - if creator.get("givenName", None): - c.setFamilyName(creator["givenName"]) - if creator.get("organisation", None): - c.setFamilyName(creator["organisation"]) - if creator.get("email", None): - c.setFamilyName(creator["email"]) - history.addCreator(c) - - # Units - if units: - # type: libsbml.UnitDefinition - flux_udef = model.createUnitDefinition() - flux_udef.setId(UNITS_FLUX[0]) - for u in UNITS_FLUX[1]: - unit = flux_udef.createUnit() # type: libsbml.Unit - unit.setKind(u.kind) - unit.setExponent(u.exponent) - unit.setScale(u.scale) - unit.setMultiplier(u.multiplier) - - # Flux bounds - def _create_bound(model, reaction, bound_type): - """Creates bound in model for given reaction. - - Adds the parameters for the bounds to the SBML model. - - Parameters - ---------- - model : libsbml.Model - SBML model instance - reaction : cobra.core.Reaction - Cobra reaction instance from which the bounds are read. - bound_type : {LOWER_BOUND, UPPER_BOUND} - Type of bound - - Returns - ------- - Id of bound parameter. - """ - value = getattr(reaction, bound_type) - if value == LOWER_BOUND: - return LOWER_BOUND_ID - elif value == 0: - return ZERO_BOUND_ID - elif value == UPPER_BOUND: - return UPPER_BOUND_ID - else: - # new parameter - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - pid = rid + "_" + bound_type - _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) - return pid - - def _create_parameter(model, pid, value, sbo=None, constant=True): - """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) - if sbo: - p.setSBOTerm(sbo) - if units: - p.setUnits(flux_udef.getId()) - - # minimum and maximum value from model - if len(cobra_model.reactions) > 0: - min_value = min(cobra_model.reactions.list_attr("lower_bound")) - max_value = max(cobra_model.reactions.list_attr("upper_bound")) - else: - min_value = LOWER_BOUND - max_value = UPPER_BOUND - - _create_parameter(model, pid=LOWER_BOUND_ID, - value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=UPPER_BOUND_ID, - value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) - _create_parameter(model, pid=ZERO_BOUND_ID, - value=0, sbo=SBO_DEFAULT_FLUX_BOUND) - - # Compartments - # FIXME: use first class compartment model - for cid, name in iteritems(cobra_model.compartments): - c = model.createCompartment() # type: libsbml.Compartment - c.setId(cid) - c.setName(name) - c.setConstant(True) - - # FIXME: write annotations and notes (from first class model) - # _sbase_notes(c, com.notes) - # _sbase_annotations(c, com.annotation) - - # Species - for met in cobra_model.metabolites: - s = model.createSpecies() # type: libsbml.Species - mid = met.id - if f_replace and F_SPECIE_REV in f_replace: - mid = f_replace[F_SPECIE_REV](mid) - s.setId(mid) - s.setConstant(True) - s.setBoundaryCondition(True) - s.setHasOnlySubstanceUnits(False) - s.setName(met.name) - s.setCompartment(met.compartment) - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if met.charge is not None: - s_fbc.setCharge(met.charge) - if met.formula is not None: - s_fbc.setChemicalFormula(met.formula) - - _sbase_annotations(s, met.annotation) - _sbase_notes(s, met.notes) - - # Genes - for gene in cobra_model.genes: - gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id - if f_replace and F_GENE_REV in f_replace: - gid = f_replace[F_GENE_REV](gid) - gp.setId(gid) - gname = gene.name - if gname is None or len(gname) == 0: - gname = gid - gp.setName(gname) - gp.setLabel(gid) - - _sbase_annotations(gp, gene.annotation) - _sbase_notes(gp, gene.notes) - - # Objective - objective = model_fbc.createObjective() # type: libsbml.Objective - objective.setId("obj") - objective.setType(SHORT_LONG_DIRECTION[cobra_model.objective.direction]) - model_fbc.setActiveObjectiveId("obj") - - # Reactions - reaction_coefficients = linear_reaction_coefficients(cobra_model) - for reaction in cobra_model.reactions: - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - r = model.createReaction() # type: libsbml.Reaction - r.setId(rid) - r.setName(reaction.name) - r.setFast(False) - r.setReversible((reaction.lower_bound < 0)) - _sbase_annotations(r, reaction.annotation) - _sbase_notes(r, reaction.notes) - - # stoichiometry - for metabolite, stoichiomety in iteritems(reaction._metabolites): - sid = metabolite.id - if f_replace and F_SPECIE_REV in f_replace: - sid = f_replace[F_SPECIE_REV](sid) - if stoichiomety < 0: - sref = r.createReactant() # type: libsbml.SpeciesReference - sref.setSpecies(sid) - sref.setStoichiometry(-stoichiomety) - sref.setConstant(True) - else: - sref = r.createProduct() # type: libsbml.SpeciesReference - sref.setSpecies(sid) - sref.setStoichiometry(stoichiomety) - sref.setConstant(True) - - # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) - - # GPR - gpr = reaction.gene_reaction_rule - if gpr is not None and len(gpr) > 0: - gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation - # replace ids - if f_replace and F_GENE_REV in f_replace: - tokens = gpr.split(' ') - for k in range(len(tokens)): - if tokens[k] not in ['and', 'or', '(', ')']: - tokens[k] = f_replace[F_GENE_REV](tokens[k]) - gpr = " ".join(tokens) - - gpa.setAssociation(gpr) - - # objective coefficients - if reaction_coefficients.get(reaction, 0) != 0: - flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective - flux_obj.setReaction(rid) - flux_obj.setCoefficient(reaction.objective_coefficient) - - # TODO: write groups (with groups extension) - - return doc - - -def _check_required(sbase, value, attribute): - """Get required attribute from the SBase. - - Parameters - ---------- - sbase : libsbml.SBase - value : existing value - attribute: name of attribute - - Returns - ------- - attribute value (or value if already set) - """ - if value is None: - msg = "required attribute '%s' not found in '%s'" % \ - (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % sbase.get("name") - raise CobraSBMLError(msg) - return value - - -# ---------------------- -# Notes -# ---------------------- -def _parse_notes(sbase): - """Creates dictionary of notes. - - Parameters - ---------- - sbase : libsbml.SBase - - Returns - ------- - notes str - """ - return sbase.getNotesString() - - -def _parse_notes_dictionary(sbase): - """Creates dictionary of COBRA notes. - Various such formats can occur. - - - Parameters - ---------- - sbase : libsbml.SBase - - Returns - ------- - dict of notes - """ - notes = sbase.getNotesString() - if notes and len(notes) > 0: - pattern = r"

\s*(\w+\s*\w*)\s*:\s*([\w|\s]+)<" - matches = re.findall(pattern, notes) - d = {k.strip(): v.strip() for (k, v) in matches} - return {k: v for k, v in d.items() if len(v) > 0} - else: - return {} - - -def _sbase_notes(sbase, notes): - """Set SBase notes based on cobra object notes. - - Parameters - ---------- - sbase : libsbml.SBase - SBML object to set notes on - notes : notes object - notes information from cobra object - """ - if notes: - sbase.setNotes(notes) - - -# ---------------------- -# Annotations -# ---------------------- -# FIXME: currently only the terms, but not the qualifier are parsed -URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" -URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) - - -def _parse_annotations(sbase): - """Parses cobra annotations from a given SBase object. - - Annotations are dictionaries with the providers as keys. - - Parameters - ---------- - sbase : libsbml.SBase - SBase from which the SBML annotations are read - - Returns - ------- - dict (annotation dictionary) - """ - annotation = {} - - # SBO term - if sbase.isSetSBOTerm(): - annotation["sbo"] = sbase.getSBOTermID() - - # RDF annotation - cvterms = sbase.getCVTerms() - if cvterms is None: - return - - for cvterm in cvterms: # type: libsbml.CVTerm - for k in range(cvterm.getNumResources()): - uri = cvterm.getResourceURI(k) - - # FIXME: read and store the qualifier - - tokens = uri.split('/') - if len(tokens) != 5 or not tokens[2] == "identifiers.org": - LOGGER.warning("%s does not conform to " - "http(s)://identifiers.org/collection/id" % uri) - continue - - provider, identifier = tokens[3], tokens[4] - if provider in annotation: - if isinstance(annotation[provider], string_types): - annotation[provider] = [annotation[provider]] - annotation[provider].append(identifier) - else: - # FIXME: always in list - annotation[provider] = identifier - - return annotation - - -def _sbase_annotations(sbase, annotation): - """Set SBase annotations based on cobra annotations. - - Parameters - ---------- - sbase : libsbml.SBase - SBML object to annotate - annotation : cobra annotation structure - cobra object with annotation information - """ - - if not annotation or len(annotation) == 0: - return - - # FIXME: currently no support for qualifiers - qualifier_type = libsbml.BIOLOGICAL_QUALIFIER - qualifier = libsbml.BQB_IS - - meta_id = "meta_{}".format(sbase.id) - sbase.setMetaId(meta_id) - - # rdf_items = [] - for provider, identifiers in iteritems(annotation): - if provider in ["SBO", "sbo"]: - if provider == "SBO": - logging.warning("'SBO' provider is deprecated, " - "use 'sbo' provider instead") - sbase.setSBOTerm(identifiers) - else: - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - - for identifier in identifiers: - cv = libsbml.CVTerm() # type: libsbml.CVTerm - cv.setQualifierType(qualifier_type) - if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: - cv.setBiologicalQualifierType(qualifier) - elif qualifier_type == libsbml.MODEL_QUALIFIER: - cv.setModelQualifierType(qualifier) - else: - raise CobraSBMLError('Unsupported qualifier: ' - '%s' % qualifier) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, - identifier)) - # FIXME: add a check that this worked - sbase.addCVTerm(cv) - - -# ----------------------------------- -# Validation -# ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, - internal_consistency=True, - check_units_consistency=False, - check_modeling_practice=False): - """Validate SBML model and returns the model along with a list of errors. - - Parameters - ---------- - filename : str - The filename (or SBML string) of the SBML model to be validated. - use_libsbml : boolean {True, False} - Perform SBML validation via libsbml. This can take some time. - internal_consistency: boolean {True, False} - Check internal consistency. - check_units_consistency: boolean {True, False} - Check consistency of units. - check_modeling_practice: boolean {True, False} - Check modeling practise. - check_model: boolean {True, False} - Whether to also check some basic model properties such as reaction - boundaries and compartment formulas. - - Returns - ------- - model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None - otherwise. - errors : dict - Warnings and errors grouped by their respective types. - - Raises - ------ - CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. - """ - # store errors - errors = {key: [] for key in ("validator", "warnings", "other", - "SBML errors")} - if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", - "SBML_WARNING"]: - errors[key] = [] - - def err(err_msg, group="validator"): - errors[group].append(err_msg) - - # make sure there is exactly one model - doc = _get_doc_from_filename(filename) - model = doc.getModel() # type: libsbml.Model - if model is None: - raise CobraSBMLError("No SBML model detected in file.") - - if use_libsbml: - # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, - check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, - check_modeling_practice) - - # validate the document - if internal_consistency: - doc.checkInternalConsistency() - doc.checkConsistency() - - for k in range(doc.getNumErrors()): - e = doc.getError(k) - sev = e.getSeverity() - if sev == libsbml.LIBSBML_SEV_FATAL: - err(_error_string(e), "SBML_FATAL") - elif sev == libsbml.LIBSBML_SEV_ERROR: - err(_error_string(e), "SBML_ERROR") - elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(_error_string(e), "SBML_SCHEMA_ERROR") - elif sev == libsbml.LIBSBML_SEV_WARNING: - err(_error_string(e), "SBML_WARNING") - - # ensure can be made into model - # all warnings generated while loading will be logged as errors - with catch_warnings(record=True) as warning_list: - simplefilter("always") - try: - model = _sbml_to_model(doc) - except CobraSBMLError as e: - err(str(e), "SBML errors") - return None, errors - except Exception as e: - err(str(e), "other") - return None, errors - errors["warnings"].extend(str(i.message) for i in warning_list) - - if check_model: - errors["validator"].extend(check_metabolite_compartment_formula(model)) - - return model, errors - - -def _error_string(error, k=None): - """String representation of SBMLError. - - Parameters - ---------- - error : libsbml.SBMLError - k : index of error - - Returns - ------- - string representation of error - """ - package = error.getPackage() - if package == '': - package = 'core' - - error_str = 'E{}: {} ({}, L{}, {}) \n' \ - '{}\n' \ - '[{}] {}\n' \ - '{}\n'.format( - k, error.getCategoryAsString(), package, error.getLine(), - 'code', - '-' * 60, - error.getSeverityAsString(), error.getShortMessage(), - error.getMessage()) - return error_str diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index fabf1fd7e..8da2054c6 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -1,67 +1,173 @@ # -*- coding: utf-8 -*- - -"""Test functionalities provided by sbml.py""" +""" +Testing SBML functionality based on libsbml. +""" from __future__ import absolute_import -from io import BytesIO -from os.path import getsize, join -import pytest +from os import unlink +from os.path import join, split +from pickle import load +from tempfile import gettempdir +from collections import namedtuple +from functools import partial +from warnings import warn +from six import iteritems -from cobra import io -from cobra.test.test_io.conftest import compare_models +import pytest +from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model try: import libsbml except ImportError: libsbml = None - -@pytest.fixture(scope="function") -def mini_fbc1_model(data_directory): - return io.read_legacy_sbml(join(data_directory, "mini_fbc1.xml")) - - -@pytest.fixture(scope="function") -def mini_cobra_model(data_directory): - return io.read_legacy_sbml(join(data_directory, "mini_cobra.xml")) - - -# TODO: parametrize the arguments after pytest.fixture_request() -# is approved -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_read_sbml_model(data_directory, mini_fbc1_model, mini_cobra_model): - """Test the reading of a model from SBML v2.""" - mini_fbc1 = io.read_legacy_sbml(join(data_directory, "mini_fbc1.xml")) - mini_cobra = io.read_legacy_sbml(join(data_directory, "mini_cobra.xml")) - assert compare_models(mini_fbc1_model, mini_fbc1) is None - assert compare_models(mini_cobra_model, mini_cobra) is None - - -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_read_file_handle(data_directory, mini_model): - """Test the reading of a model passed as a file handle.""" - with open(join(data_directory, "mini_cobra.xml"), "rb") as file_: - model_stream = BytesIO(file_.read()) - read_model = io.read_sbml_model(model_stream) - assert compare_models(mini_model, read_model) is None - - -# TODO: parametrize the arguments after pytest.fixture_request() -# is approved -@pytest.mark.skipif(libsbml is None, reason="libsbml unavailable.") -def test_write_sbml_model(tmpdir, mini_fbc1_model, mini_cobra_model): - """Test the writing of a model to SBML v2.""" - mini_fbc1_output_file = tmpdir.join("mini_fbc1.xml") - mini_cobra_output_file = tmpdir.join("mini_cobra.xml") - - # convert to str object before passing the filename - io.write_legacy_sbml(mini_fbc1_model, str(mini_fbc1_output_file), - use_fbc_package=True) - io.write_legacy_sbml(mini_cobra_model, str(mini_cobra_output_file), - use_fbc_package=False) - - assert mini_fbc1_output_file.check() - assert mini_cobra_output_file.check() +try: + import jsonschema +except ImportError: + jsonschema = None + +# ---------------------------------- +# Definition of SBML files to test +# ---------------------------------- +IOTrial = namedtuple('IOTrial', + ['name', 'reference_file', 'test_file', 'read_function', + 'write_function', 'validation_function']) +trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', + read_sbml_model, write_sbml_model, + validate_sbml_model), + IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', + read_sbml_model, write_sbml_model, None), + IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', + read_sbml_model, write_sbml_model, None), + IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', + read_sbml_model, write_sbml_model, None), + IOTrial('cobra', None, 'mini_cobra.xml', + read_sbml_model, write_sbml_model, None), + ] +trial_names = [node.name for node in trials] + + +@pytest.mark.parametrize("trial", trials) +def test_validate(trial, data_directory): + """ Test validation function. """ + if trial.validation_function is None: + pytest.skip('not implemented') + test_file = join(data_directory, trial.test_file) + trial.validation_function(test_file) + + +class TestCobraIO: + """ Tests the read and write functions. """ + + @classmethod + def compare_models(cls, name, model1, model2): + assert len(model1.reactions) == len(model2.reactions) + assert len(model1.metabolites) == len(model2.metabolites) + assert model1.objective.direction == model2.objective.direction + for attr in ("id", "name", "lower_bound", "upper_bound", + "objective_coefficient", "gene_reaction_rule"): + assert getattr(model1.reactions[0], attr) == getattr( + model2.reactions[0], attr) + assert getattr(model1.reactions[5], attr) == getattr( + model2.reactions[5], attr) + assert getattr(model1.reactions[-1], attr) == getattr( + model2.reactions[-1], attr) + for attr in ("id", "name", "compartment", "formula", "charge"): + assert getattr(model1.metabolites[0], attr) == getattr( + model2.metabolites[0], attr) + assert getattr(model1.metabolites[5], attr) == getattr( + model2.metabolites[5], attr) + assert getattr(model1.metabolites[-1], attr) == getattr( + model2.metabolites[-1], attr) + assert len(model1.reactions[0].metabolites) == len( + model2.reactions[0].metabolites) + assert len(model1.reactions[8].metabolites) == len( + model2.reactions[8].metabolites) + assert len(model1.reactions[-1].metabolites) == len( + model2.reactions[-1].metabolites) + assert len(model1.genes) == len(model2.genes) + + # ensure they have the same solution max + solution1 = model1.optimize() + solution2 = model2.optimize() + assert abs(solution1.objective_value - + solution2.objective_value) < 0.001 + # ensure the references are correct + assert model2.metabolites[0]._model is model2 + assert model2.reactions[0]._model is model2 + assert model2.genes[0]._model is model2 + + @classmethod + def extra_comparisons(cls, name, model1, model2): + assert model1.compartments == model2.compartments + + # FIXME: problems of duplicate annotations in test data + # ('cas': ['56-65-5', '56-65-5']) + # assert dict(model1.metabolites[4].annotation) == dict( + # model2.metabolites[4].annotation) + d1 = model1.reactions[4].annotation + d2 = model2.reactions[4].annotation + assert list(d1.keys()) == list(d2.keys()) + for k in d1: + assert set(d1[k]) == set(d2[k]) + assert dict(model1.reactions[4].annotation) == dict( + model2.reactions[4].annotation) + assert dict(model1.genes[5].annotation) == dict( + model2.genes[5].annotation) + + for attr in ("id", "name"): + assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], + attr) + assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], + attr) + assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], + attr) + + def test_read_1(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1']: + pytest.xfail('not supported') + if reference_model: + self.compare_models(name, reference_model, test_model) + + def test_read_2(self, io_trial): + name, reference_model, test_model, _ = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + if reference_model: + self.extra_comparisons(name, reference_model, test_model) + + def test_write_1(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'raven-mat']: + pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) + + def test_write_2(self, io_trial): + name, _, test_model, reread_model = io_trial + if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: + pytest.xfail('not supported') + self.extra_comparisons(name, test_model, reread_model) + + +@pytest.fixture(scope="module", params=trials, ids=trial_names) +def io_trial(request, data_directory): + reference_model = None + if request.param.reference_file: + with open(join(data_directory, request.param.reference_file), + "rb") as infile: + reference_model = load(infile) + test_model = request.param.read_function(join(data_directory, + request.param.test_file)) + test_output_filename = join(gettempdir(), + split(request.param.test_file)[-1]) + # test writing the model within a context with a non-empty stack + with test_model: + test_model.objective = test_model.objective + request.param.write_function(test_model, test_output_filename) + reread_model = request.param.read_function(test_output_filename) + unlink(test_output_filename) + return request.param.name, reference_model, test_model, reread_model diff --git a/cobra/test/test_io/test_sbml3.py b/cobra/test/test_io/test_sbml3.py deleted file mode 100644 index fcf69d022..000000000 --- a/cobra/test/test_io/test_sbml3.py +++ /dev/null @@ -1,68 +0,0 @@ -# -*- coding: utf-8 -*- - -"""Test functionalities provided by sbml3.py""" - -from __future__ import absolute_import - -from os.path import join - -import pytest -from six import itervalues - -from cobra import io -from cobra.test.test_io.conftest import compare_models - - -@pytest.fixture(scope="function") -def mini_fbc2_model(data_directory): - """Return mini_fbc2 model.""" - return io.sbml3.read_sbml_model(join(data_directory, "mini_fbc2.xml")) - - -# Benchmarks -def test_benchmark_read(data_directory, benchmark): - """Benchmark SBML read.""" - benchmark(io.sbml3.read_sbml_model, join(data_directory, "mini_fbc2.xml")) - - -def test_benchmark_write(model, benchmark, tmpdir): - """Benchmark SBML write.""" - benchmark(io.sbml3.write_sbml_model, model, tmpdir.join("-bench")) - - -# Tests -def test_sbml3_error(data_directory): - """Test invalid SBML read.""" - filename = join(data_directory, "invalid0.xml") - with pytest.raises(io.sbml3.CobraSBMLError): - io.read_sbml_model(filename) - - -def test_validate_sbml_model(data_directory): - """Test validation of SBML.""" - # invalid SBML - for i in range(3): - filename = join(data_directory, "invalid{}.xml".format(i)) - _, errors = io.sbml3.validate_sbml_model(filename) - assert all(len(v) >= 1 for v in itervalues(errors)) is False - - # valid SBML - filename = join(data_directory, "mini_fbc2.xml") - _, errors = io.sbml3.validate_sbml_model(filename) - assert all(len(v) == 0 for v in itervalues(errors)) - - -@pytest.mark.parametrize("sbml_file", ["mini_fbc2.xml", "mini_fbc2.xml.gz", - "mini_fbc2.xml.bz2"]) -def test_read_sbml_model(data_directory, mini_model, sbml_file): - """Test the reading of a model from SBML3.""" - sbml3_model = io.read_sbml_model(join(data_directory, sbml_file)) - assert compare_models(mini_model, sbml3_model) is None - - -@pytest.mark.parametrize("ext", [".xml", ".xml.gz", ".xml.bz2"]) -def test_write_sbml_model(tmpdir, mini_fbc2_model, ext): - """Test the writing of model to SBML3.""" - output_file = tmpdir.join("mini_fbc2{}".format(ext)) - io.write_sbml_model(mini_fbc2_model, output_file) - assert output_file.check() diff --git a/cobra/test/test_io/test_sbmlnew.py b/cobra/test/test_io/test_sbmlnew.py deleted file mode 100644 index 3fe91e560..000000000 --- a/cobra/test/test_io/test_sbmlnew.py +++ /dev/null @@ -1,173 +0,0 @@ -# -*- coding: utf-8 -*- -""" -Testing SBML functionality based on libsbml. -""" - -from __future__ import absolute_import - - -from os import unlink -from os.path import join, split -from pickle import load -from tempfile import gettempdir -from collections import namedtuple -from functools import partial -from warnings import warn -from six import iteritems - - -import pytest -from cobra.io import sbmlnew - -try: - import libsbml -except ImportError: - libsbml = None - -try: - import jsonschema -except ImportError: - jsonschema = None - -# ---------------------------------- -# Definition of SBML files to test -# ---------------------------------- -IOTrial = namedtuple('IOTrial', - ['name', 'reference_file', 'test_file', 'read_function', - 'write_function', 'validation_function']) -trials = [IOTrial('fbc2', 'mini.pickle', 'mini_fbc2.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, - sbmlnew.validate_sbml_model), - IOTrial('fbc2Gz', 'mini.pickle', 'mini_fbc2.xml.gz', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('fbc2Bz2', 'mini.pickle', 'mini_fbc2.xml.bz2', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('fbc1', 'mini.pickle', 'mini_fbc1.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - IOTrial('cobra', None, 'mini_cobra.xml', - sbmlnew.read_sbml_model, sbmlnew.write_sbml_model, None), - ] -trial_names = [node.name for node in trials] - - -@pytest.mark.parametrize("trial", trials) -def test_validate(trial, data_directory): - """ Test validation function. """ - if trial.validation_function is None: - pytest.skip('not implemented') - test_file = join(data_directory, trial.test_file) - trial.validation_function(test_file) - - -class TestCobraIO: - """ Tests the read and write functions. """ - - @classmethod - def compare_models(cls, name, model1, model2): - assert len(model1.reactions) == len(model2.reactions) - assert len(model1.metabolites) == len(model2.metabolites) - assert model1.objective.direction == model2.objective.direction - for attr in ("id", "name", "lower_bound", "upper_bound", - "objective_coefficient", "gene_reaction_rule"): - assert getattr(model1.reactions[0], attr) == getattr( - model2.reactions[0], attr) - assert getattr(model1.reactions[5], attr) == getattr( - model2.reactions[5], attr) - assert getattr(model1.reactions[-1], attr) == getattr( - model2.reactions[-1], attr) - for attr in ("id", "name", "compartment", "formula", "charge"): - assert getattr(model1.metabolites[0], attr) == getattr( - model2.metabolites[0], attr) - assert getattr(model1.metabolites[5], attr) == getattr( - model2.metabolites[5], attr) - assert getattr(model1.metabolites[-1], attr) == getattr( - model2.metabolites[-1], attr) - assert len(model1.reactions[0].metabolites) == len( - model2.reactions[0].metabolites) - assert len(model1.reactions[8].metabolites) == len( - model2.reactions[8].metabolites) - assert len(model1.reactions[-1].metabolites) == len( - model2.reactions[-1].metabolites) - assert len(model1.genes) == len(model2.genes) - - # ensure they have the same solution max - solution1 = model1.optimize() - solution2 = model2.optimize() - assert abs(solution1.objective_value - - solution2.objective_value) < 0.001 - # ensure the references are correct - assert model2.metabolites[0]._model is model2 - assert model2.reactions[0]._model is model2 - assert model2.genes[0]._model is model2 - - @classmethod - def extra_comparisons(cls, name, model1, model2): - assert model1.compartments == model2.compartments - - # FIXME: problems of duplicate annotations in test data - # ('cas': ['56-65-5', '56-65-5']) - # assert dict(model1.metabolites[4].annotation) == dict( - # model2.metabolites[4].annotation) - d1 = model1.reactions[4].annotation - d2 = model2.reactions[4].annotation - assert list(d1.keys()) == list(d2.keys()) - for k in d1: - assert set(d1[k]) == set(d2[k]) - assert dict(model1.reactions[4].annotation) == dict( - model2.reactions[4].annotation) - assert dict(model1.genes[5].annotation) == dict( - model2.genes[5].annotation) - - for attr in ("id", "name"): - assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], - attr) - assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], - attr) - assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], - attr) - - def test_read_1(self, io_trial): - name, reference_model, test_model, _ = io_trial - if name in ['fbc1']: - pytest.xfail('not supported') - if reference_model: - self.compare_models(name, reference_model, test_model) - - def test_read_2(self, io_trial): - name, reference_model, test_model, _ = io_trial - if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: - pytest.xfail('not supported') - if reference_model: - self.extra_comparisons(name, reference_model, test_model) - - def test_write_1(self, io_trial): - name, _, test_model, reread_model = io_trial - if name in ['fbc1', 'raven-mat']: - pytest.xfail('not supported') - self.compare_models(name, test_model, reread_model) - - def test_write_2(self, io_trial): - name, _, test_model, reread_model = io_trial - if name in ['fbc1', 'mat', 'cobra', 'raven-mat']: - pytest.xfail('not supported') - self.extra_comparisons(name, test_model, reread_model) - - -@pytest.fixture(scope="module", params=trials, ids=trial_names) -def io_trial(request, data_directory): - reference_model = None - if request.param.reference_file: - with open(join(data_directory, request.param.reference_file), - "rb") as infile: - reference_model = load(infile) - test_model = request.param.read_function(join(data_directory, - request.param.test_file)) - test_output_filename = join(gettempdir(), - split(request.param.test_file)[-1]) - # test writing the model within a context with a non-empty stack - with test_model: - test_model.objective = test_model.objective - request.param.write_function(test_model, test_output_filename) - reread_model = request.param.read_function(test_output_filename) - unlink(test_output_filename) - return request.param.name, reference_model, test_model, reread_model From 41945c7835a4d438854b32424a15e7dd0524b015 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 12:13:04 +0100 Subject: [PATCH 127/166] working on annotation fixes --- cobra/io/sbml.py | 37 ++++++++++++++++++++++++++++++++++--- 1 file changed, 34 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6866e77e2..9ee709f83 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -923,6 +923,32 @@ def _check_required(sbase, value, attribute): return value +def _check(value, message): + """ + Checks the libsbml return value and prints message if something happened. + + If 'value' is None, prints an error message constructed using + 'message' and then exits with status code 1. If 'value' is an integer, + it assumes it is a libSBML return status code. If the code value is + LIBSBML_OPERATION_SUCCESS, returns without further action; if it is not, + prints an error message constructed using 'message' along with text from + libSBML explaining the meaning of the code, and exits with status code 1. + + """ + if value is None: + LOGGER.error('Error: LibSBML returned a null value trying ' + 'to <' + message + '>.') + elif type(value) is int: + if value == libsbml.LIBSBML_OPERATION_SUCCESS: + return + else: + LOGGER.error('Error encountered trying to <' + message + '>.') + LOGGER.error('LibSBML returned error code {}: {}'.format(str(value), + libsbml.OperationReturnValue_toString(value).strip())) + else: + return + + # ---------------------- # Notes # ---------------------- @@ -965,7 +991,10 @@ def _sbase_notes_dict(sbase, notes): tokens = [''] + \ ["

{}: {}

".format(k, v) for (k, v) in notes.items()] + \ [""] - sbase.setNotes("\n".join(tokens)) + _check( + sbase.setNotes("\n".join(tokens)), + "Setting notes on sbase: {}".format(sbase) + ) # ---------------------- @@ -1093,7 +1122,8 @@ def _sbase_annotations(sbase, annotation): if provider == "SBO": logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") - sbase.setSBOTerm(identifiers) + _check(sbase.setSBOTerm(identifiers), + "Setting SBOTerm: {}".format(identifiers)) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) @@ -1111,7 +1141,8 @@ def _sbase_annotations(sbase, annotation): cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, identifier)) # FIXME: add a check that this worked - sbase.addCVTerm(cv) + _check(sbase.addCVTerm(cv), + "Setting cvterm: {}".format(cv)) # ----------------------------------- From 8f20769633b3a68232e8bb53ef7468699afd3eb3 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 12:20:49 +0100 Subject: [PATCH 128/166] fixed pep8 issues --- cobra/io/sbml.py | 56 ++++++++++++++++++++++-------------------------- 1 file changed, 26 insertions(+), 30 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9ee709f83..4c67a065c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,16 +9,14 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -TODO: fix incorrect boundary conditions +TODO: write groups information +TODO: read groups information +TODO: fix incorrect boundary conditions TODO: handle notes and notes dictionary - TODO: support compression on file handles TODO: support writing to file handles - TODO: update annotation format (and support qualifiers) -TODO: write groups information -TODO: read groups information TODO: write compartment annotations and notes TODO: better validation """ @@ -1002,36 +1000,33 @@ def _sbase_notes_dict(sbase, notes): # ---------------------- """ cobra annotations will be dictionaries of the form: - object.annotation = { 'provider' : [(qualifier, entity), ...] } - - A concrete example for a metabolite would look like the following - +A concrete example for a metabolite would look like the following metabolite.annotation = { 'chebi': [(isVersionOf, "CHEBI:17234), (is, "CHEBI:4167),], 'kegg.compound': [(is, "C00031")] } - - The providers are hereby MIRIAM registry keys for collections - https://www.ebi.ac.uk/miriam/main/collections - The qualifiers are biomodel qualifiers - https://co.mbine.org/standards/qualifiers with allowed biological qualifiers: - 'is' - 'hasPart' - 'isPartOf', - 'isVersionOf' - 'hasVersion', - 'isHomologTo', - 'isDescribedBy', - 'isEncodedBy', - 'encodes', - 'occursIn', - 'hasProperty', - 'isPropertyOf', - 'hasTaxon', - 'unknown', +The providers are hereby MIRIAM registry keys for collections +https://www.ebi.ac.uk/miriam/main/collections +The qualifiers are biomodel qualifiers +https://co.mbine.org/standards/qualifiers +with allowed biological qualifiers: + 'is' + 'hasPart' + 'isPartOf', + 'isVersionOf' + 'hasVersion', + 'isHomologTo', + 'isDescribedBy', + 'isEncodedBy', + 'encodes', + 'occursIn', + 'hasProperty', + 'isPropertyOf', + 'hasTaxon', + 'unknown', """ # FIXME: currently only the terms, but not the qualifier are parsed @@ -1064,12 +1059,13 @@ def _parse_annotations(sbase): # SBO term if sbase.isSetSBOTerm(): + # FIXME: correct handling of annotations annotation["sbo"] = sbase.getSBOTermID() # RDF annotation cvterms = sbase.getCVTerms() if cvterms is None: - return + return annotation for cvterm in cvterms: # type: libsbml.CVTerm for k in range(cvterm.getNumResources()): @@ -1123,7 +1119,7 @@ def _sbase_annotations(sbase, annotation): logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") _check(sbase.setSBOTerm(identifiers), - "Setting SBOTerm: {}".format(identifiers)) + "Setting SBOTerm: {}".format(identifiers)) else: if isinstance(identifiers, string_types): identifiers = (identifiers,) From d00ea65dcbb9aa44edfad86a2169b76f0bbc25f1 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 14:30:58 +0100 Subject: [PATCH 129/166] reading of groups information, buxfixes and typos --- cobra/io/sbml.py | 75 ++++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 67 insertions(+), 8 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 4c67a065c..954290fcb 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -32,7 +32,7 @@ from collections import defaultdict, namedtuple import libsbml -from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.core import Gene, Metabolite, Model, Reaction, Group from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula @@ -334,8 +334,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): met.formula = s_fbc.getChemicalFormula() else: if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is highly " - "discouraged '%s, use fbc:charge" + LOGGER.warning("Use of charge attribute is " + "discouraged '%s, use fbc:charge " "instead." % s) met.charge = s.getCharge() else: @@ -398,9 +398,11 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for gid in gids: if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) + + if gid not in cobra_model.genes: + gene = Gene(gid) + gene.name = gid + cobra_model.genes.append(gene) # GPR rules def process_association(ass): @@ -606,12 +608,69 @@ def process_association(ass): LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % reaction) + "use fbc:fluxObjective instead." % reaction) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction - # TODO: parse groups + # parse groups + model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin + if model_groups: + for g in model_groups.getListOfGroups(): # type: libsbml.Group + group = Group(g.id) + group.name = g.name + if g.isSetKind(): + group.kind = g.getKindAsString() + group.annotation = _parse_annotations(g) + group.notes = _parse_notes_dict(g) + + members = [] + for m in g.getListOfMembers(): # type: libsbml.Member + if m.isSetIdRef(): + obj = doc.getElementBySId(m.getIdRef()) + elif m.isSetMetaIdRef(): + obj = doc.getElementByMetaId(m.getMetaIdRef()) + + typecode = obj.getTypeCode() + obj_id = obj.getId() + + member = None + if typecode == libsbml.SBML_SPECIES: + if f_replace and F_SPECIE in f_replace: + obj_id = f_replace[F_SPECIE](obj_id) + member = cobra_model.metabolites.get_by_id(obj_id) + elif typecode == libsbml.SBML_REACTION: + if f_replace and F_REACTION in f_replace: + obj_id = f_replace[F_REACTION](obj_id) + member = cobra_model.reactions.get_by_id(obj_id) + elif typecode == libsbml.SBML_FBC_GENEPRODUCT: + if f_replace and F_GENE in f_replace: + obj_id = f_replace[F_GENE](obj_id) + member = cobra_model.genes.get_by_id(obj_id) + else: + LOGGER.warning("Member {} could not be added to group {}." + "unsupported type code: {}" + "".format(m, g, typecode)) + + if member: + members.append(member) + + group.add_members(members) + else: + # parse deprecated subsystems on reactions + groups_dict = {} + for reaction in cobra_model.reactions: + if "SUBSYSTEM" in reaction.notes: + g_name = reaction.notes["SUBSYSTEM"] + if g_name in groups_dict: + groups_dict[g_name].append(reaction) + else: + groups_dict[g_name] = [reaction] + for gid, members in groups_dict.items(): + group = Group(gid, name=gid, kind="collection") + group.add_members(members) + # print("group:", group, ";members:", members) + return cobra_model From 0c7d203963f3bda2ce8959b2a167739d4cbbcc0b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 14:44:10 +0100 Subject: [PATCH 130/166] groups added to model --- cobra/io/sbml.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 954290fcb..0c4388f9b 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -615,6 +615,7 @@ def process_association(ass): # parse groups model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin + groups = [] if model_groups: for g in model_groups.getListOfGroups(): # type: libsbml.Group group = Group(g.id) @@ -656,6 +657,7 @@ def process_association(ass): members.append(member) group.add_members(members) + groups.append(group) else: # parse deprecated subsystems on reactions groups_dict = {} @@ -666,11 +668,13 @@ def process_association(ass): groups_dict[g_name].append(reaction) else: groups_dict[g_name] = [reaction] + for gid, members in groups_dict.items(): group = Group(gid, name=gid, kind="collection") group.add_members(members) - # print("group:", group, ";members:", members) + groups.append(group) + cobra_model.add_groups(groups) return cobra_model From 59e89a23f0d0c94f9e3ea696d940022271cd649f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:04:46 +0100 Subject: [PATCH 131/166] writing groups to SBML --- cobra/io/sbml.py | 57 +++++++++++++++++++++++++++++++++++++----------- 1 file changed, 44 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 0c4388f9b..c1f72d245 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,13 +9,10 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -TODO: write groups information -TODO: read groups information - +FIXME: support writing to file handles +FIXME: support compression on file handles TODO: fix incorrect boundary conditions TODO: handle notes and notes dictionary -TODO: support compression on file handles -TODO: support writing to file handles TODO: update annotation format (and support qualifiers) TODO: write compartment annotations and notes TODO: better validation @@ -651,7 +648,7 @@ def process_association(ass): else: LOGGER.warning("Member {} could not be added to group {}." "unsupported type code: {}" - "".format(m, g, typecode)) + "".format(m, g, typecode, None)) if member: members.append(member) @@ -734,8 +731,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace is None: f_replace = {} - sbmlns = libsbml.SBMLNamespaces(3, 1) - sbmlns.addPackageNamespace("fbc", 2) + sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 + sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) @@ -915,19 +912,19 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): _sbase_notes_dict(r, reaction.notes) # stoichiometry - for metabolite, stoichiomety in iteritems(reaction._metabolites): + for metabolite, stoichiometry in iteritems(reaction._metabolites): sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) - if stoichiomety < 0: + if stoichiometry < 0: sref = r.createReactant() # type: libsbml.SpeciesReference sref.setSpecies(sid) - sref.setStoichiometry(-stoichiomety) + sref.setStoichiometry(-stoichiometry) sref.setConstant(True) else: sref = r.createProduct() # type: libsbml.SpeciesReference sref.setSpecies(sid) - sref.setStoichiometry(stoichiomety) + sref.setStoichiometry(stoichiometry) sref.setConstant(True) # bounds @@ -955,7 +952,41 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): flux_obj.setReaction(rid) flux_obj.setCoefficient(reaction.objective_coefficient) - # TODO: write groups (with groups extension) + # write groups + if len(cobra_model.groups) > 0: + doc.enablePackage( + "http://www.sbml.org/sbml/level3/version1/groups/version1", + "groups", True) + doc.setPackageRequired("groups", False) + model_group = model.getPlugin("groups") # noqa: E501 type: libsbml.GroupsModelPlugin + for group in cobra_model.groups: + g = model_group.createGroup() # type: libsbml.Group + g.setId(group.id) + g.setName(group.name) + g.setKind(group.kind) + + _sbase_notes_dict(g, group.notes) + _sbase_annotations(g, group.annotation) + + for member in group.members: + m = g.createMember() # type: libsbml.Member + mid = member.id + m_type = str(type(member)) + + # id replacements + if "Reaction" in m_type: + if f_replace and F_REACTION_REV in f_replace: + mid = f_replace[F_REACTION_REV](mid) + if "Metabolite" in m_type: + if f_replace and F_SPECIE_REV in f_replace: + mid = f_replace[F_SPECIE_REV](mid) + if "Gene" in m_type: + if f_replace and F_GENE_REV in f_replace: + mid = f_replace[F_GENE_REV](mid) + + m.setIdRef(mid) + if member.name and len(member.name) > 0: + m.setName(member.name) return doc From fd3f3c338f8b35cf8cfd28373c478c6173bfdd80 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:07:02 +0100 Subject: [PATCH 132/166] https bugfix for identifiers.org --- cobra/io/sbml.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index c1f72d245..3f7032fec 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1125,7 +1125,7 @@ def _sbase_notes_dict(sbase, notes): # FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" -URL_IDENTIFIERS_PREFIX = r"http://identifiers.org" +URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", From 016ab49005525814ffaa3802af15a096124aca91 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 16:58:22 +0100 Subject: [PATCH 133/166] proper handling of qualifiers on sbml export --- cobra/io/sbml.py | 120 ++++++++++++++++++++++++++++------------------- 1 file changed, 72 insertions(+), 48 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 3f7032fec..8cccf23aa 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -16,6 +16,7 @@ TODO: update annotation format (and support qualifiers) TODO: write compartment annotations and notes TODO: better validation + """ from __future__ import absolute_import @@ -27,6 +28,7 @@ from warnings import catch_warnings, simplefilter from six import string_types, iteritems from collections import defaultdict, namedtuple +from copy import deepcopy import libsbml from cobra.core import Gene, Metabolite, Model, Reaction, Group @@ -1106,33 +1108,32 @@ def _sbase_notes_dict(sbase, notes): https://www.ebi.ac.uk/miriam/main/collections The qualifiers are biomodel qualifiers https://co.mbine.org/standards/qualifiers -with allowed biological qualifiers: - 'is' - 'hasPart' - 'isPartOf', - 'isVersionOf' - 'hasVersion', - 'isHomologTo', - 'isDescribedBy', - 'isEncodedBy', - 'encodes', - 'occursIn', - 'hasProperty', - 'isPropertyOf', - 'hasTaxon', - 'unknown', """ -# FIXME: currently only the terms, but not the qualifier are parsed URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" -BIOLOGICAL_QUALIFIER_TYPES = set(["BQB_IS", "BQB_HAS_PART", "BQB_IS_PART_OF", - "BQB_IS_VERSION_OF", "BQB_HAS_VERSION", - "BQB_IS_HOMOLOG_TO", "BQB_IS_DESCRIBED_BY", - "BQB_IS_ENCODED_BY", "BQB_ENCODES", - "BQB_OCCURS_IN", "BQB_HAS_PROPERTY", - "BQB_IS_PROPERTY_OF", "BQB_HAS_TAXON", - "BQB_UNKNOWN"]) +QUALIFIER_TYPES = { + "is": libsbml.BQB_IS, + "hasPart": libsbml.BQB_HAS_PART, + "isPartOf": libsbml.BQB_IS_PART_OF, + "isVersionOf": libsbml.BQB_IS_VERSION_OF, + "hasVersion": libsbml.BQB_HAS_VERSION, + "isHomologTo": libsbml.BQB_IS_HOMOLOG_TO, + "isDescribedBy": libsbml.BQB_IS_DESCRIBED_BY, + "isEncodedBy": libsbml.BQB_IS_ENCODED_BY, + "encodes": libsbml.BQB_ENCODES, + "occursIn": libsbml.BQB_OCCURS_IN, + "hasProperty": libsbml.BQB_HAS_PROPERTY, + "isPropertyOf": libsbml.BQB_IS_PROPERTY_OF, + "hasTaxon": libsbml.BQB_HAS_TAXON, + "unknown": libsbml.BQB_UNKNOWN, + "bqm_is": libsbml.BQM_IS, + "bqm_isDescribedBy": libsbml.BQM_IS_DESCRIBED_BY, + "bqm_isDerivedFrom": libsbml.BQM_IS_DERIVED_FROM, + "bqm_isInstanceOf": libsbml.BQM_IS_INSTANCE_OF, + "bqm_hasInstance": libsbml.BQM_HAS_INSTANCE, + "bqm_unknown": libsbml.BQM_UNKNOWN, +} def _parse_annotations(sbase): @@ -1199,40 +1200,63 @@ def _sbase_annotations(sbase, annotation): if not annotation or len(annotation) == 0: return - # FIXME: currently no support for qualifiers - qualifier_type = libsbml.BIOLOGICAL_QUALIFIER - qualifier = libsbml.BQB_IS + # standardize annotations + # FIXME: only here to make the current tests run (while there is still + # old annotation format in tests) + annotation_data = deepcopy(annotation) + for key, v in annotation_data.items(): + if isinstance(v, string_types): + annotation_data[key] = [("is", v)] + for key, v in annotation_data.items(): + for idx, item in enumerate(v): + if isinstance(item, string_types): + v[idx] = ("is", item) + + # set metaId meta_id = "meta_{}".format(sbase.id) sbase.setMetaId(meta_id) # rdf_items = [] - for provider, identifiers in iteritems(annotation): + for provider, data in iteritems(annotation_data): + + # set SBOTerm if provider in ["SBO", "sbo"]: if provider == "SBO": logging.warning("'SBO' provider is deprecated, " "use 'sbo' provider instead") - _check(sbase.setSBOTerm(identifiers), - "Setting SBOTerm: {}".format(identifiers)) - else: - if isinstance(identifiers, string_types): - identifiers = (identifiers,) - - for identifier in identifiers: - cv = libsbml.CVTerm() # type: libsbml.CVTerm - cv.setQualifierType(qualifier_type) - if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: - cv.setBiologicalQualifierType(qualifier) - elif qualifier_type == libsbml.MODEL_QUALIFIER: - cv.setModelQualifierType(qualifier) - else: - raise CobraSBMLError('Unsupported qualifier: ' - '%s' % qualifier) - cv.addResource("%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, - identifier)) - # FIXME: add a check that this worked - _check(sbase.addCVTerm(cv), - "Setting cvterm: {}".format(cv)) + sbo_term = data[0][1] + _check(sbase.setSBOTerm(sbo_term), + "Setting SBOTerm: {}".format(sbo_term)) + + # FIXME: sbo should also be written as CVTerm + continue + + for item in data: + qualifier_str, entity = item[0], item[1] + qualifier = QUALIFIER_TYPES.get(qualifier_str, None) + if qualifier is None: + qualifier = libsbml.BQB_IS + LOGGER.warning("Qualifier type is not supported on " + "annotation: '{}'".format(qualifier_str)) + + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + if qualifier_str.startswith("bqm_"): + qualifier_type = libsbml.MODEL_QUALIFIER + + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(qualifier) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(qualifier) + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + resource = "%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, entity) + cv.addResource(resource) + _check(sbase.addCVTerm(cv), + "Setting cvterm: {}, resource: {}".format(cv, resource)) # ----------------------------------- From c5bb10729df1ec595aeef395222510b37d7378db Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 17:03:13 +0100 Subject: [PATCH 134/166] typo fix --- cobra/io/sbml.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 8cccf23aa..9d6e40b78 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -180,7 +180,7 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): print(traceback.print_exc()) raise CobraSBMLError( "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml3.validate_sbml_model` " + "detailed report using the `cobra.io.sbml.validate_sbml_model` " "function or using the online validator at " "http://sbml.org/validator") From 7a9df3904b88b3ff37f494f90099594bc21ac352 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 19:49:38 +0100 Subject: [PATCH 135/166] fixing attribute access for Windows --- cobra/io/sbml.py | 79 ++++++++++++++++++++++++------------------------ 1 file changed, 40 insertions(+), 39 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 9d6e40b78..6a26fb447 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -204,10 +204,10 @@ def _get_doc_from_filename(filename): filename) # type: libsbml.SBMLDocument else: # SBML as string representation - doc = libsbml.readSBMLFromString(filename) + doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument elif hasattr(filename, "read"): # File handle - doc = libsbml.readSBMLFromString(filename.read()) + doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: raise CobraSBMLError("Input format for 'filename' is not supported.") @@ -258,8 +258,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): raise Exception("Conversion of SBML fbc v1 to fbc v2 failed") # Model - cobra_model = Model(model.id) - cobra_model.name = model.name + cobra_model = Model(model.getId()) + cobra_model.name = model.getName() # meta information meta = { @@ -317,15 +317,15 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): boundary_ids = set() metabolites = [] for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.id, "id") + sid = _check_required(s, s.getId(), "id") if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) met = Metabolite(sid) - met.name = s.name + met.name = s.getName() met.notes = _parse_notes_dict(s) met.annotation = _parse_annotations(s) - met.compartment = s.compartment + met.compartment = s.getCompartment() s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin if s_fbc: @@ -354,8 +354,9 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model + # FIXME: THIS IS INCORRECT BEHAVIOR if s.getBoundaryCondition() is True: - boundary_ids.add(s.id) + boundary_ids.add(s.getId()) metabolites.append(met) @@ -364,13 +365,13 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct - gid = gp.id + gid = gp.getId() if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) gene = Gene(gid) - gene.name = gp.name + gene.name = gp.getName() if gene.name is None: - gene.name = gp.getId() + gene.name = gid gene.annotation = _parse_annotations(gp) gene.notes = _parse_notes_dict(gp) @@ -425,11 +426,11 @@ def process_association(ass): # Reactions reactions = [] for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.id, "id") + rid = _check_required(r, r.getId(), "id") if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) reaction = Reaction(rid) - reaction.name = r.name + reaction.name = r.getName() reaction.annotation = _parse_annotations(r) reaction.notes = _parse_notes_dict(r) @@ -441,17 +442,17 @@ def process_association(ass): "lowerFluxBound") ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), "upperFluxBound") - p_lb = model.getParameter(lb_id) - p_ub = model.getParameter(ub_id) + p_lb = model.getParameter(lb_id) # type: libsbml.Parameter + p_ub = model.getParameter(ub_id) # type: libsbml.Parameter - if p_lb.constant and (p_lb.value is not None): - reaction.lower_bound = p_lb.value + if p_lb.getConstant() and (p_lb.getValue() is not None): + reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("No constant bound '%s' for " "reaction '%s" % (p_lb, r)) - if p_ub.constant and (p_ub.value is not None): - reaction.upper_bound = p_ub.value + if p_ub.getConstant() and (p_ub.getValue() is not None): + reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("No constant bound '%s' for " "reaction '%s" % (p_ub, r)) @@ -459,14 +460,14 @@ def process_association(ass): elif r.isSetKineticLaw(): # some legacy models encode bounds in kinetic laws klaw = r.getKineticLaw() # type: libsbml.KineticLaw - p_lb = klaw.getParameter("LOWER_BOUND") + p_lb = klaw.getParameter("LOWER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_lb: - reaction.lower_bound = p_lb.value + reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) - p_ub = klaw.getParameter("UPPER_BOUND") + p_ub = klaw.getParameter("UPPER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_ub: - reaction.upper_bound = p_ub.value + reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("Missing flux bounds on reaction %s" % r) @@ -485,9 +486,9 @@ def process_association(ass): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] -= number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) + stoichiometry[sid] -= number( + _check_required(sref, sref.getStoichiometry(), + "stoichiometry")) for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference sid = sref.getSpecies() @@ -506,13 +507,13 @@ def process_association(ass): # reactions must be added to the model if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.id)) + "reaction '%s'" % (met_id, reaction.getId())) continue try: metabolite = cobra_model.metabolites.get_by_id(met_id) except KeyError: LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.id)) + "reaction %s" % (met_id, reaction.getId())) continue object_stoichiometry[metabolite] = stoichiometry[met_id] reaction.add_metabolites(object_stoichiometry) @@ -522,8 +523,7 @@ def process_association(ass): gpr = '' gpa = r_fbc.getGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation if gpa is not None: - # type: libsbml.FbcAssociation - association = gpa.getAssociation() + association = gpa.getAssociation() # noqa: E501 type: libsbml.FbcAssociation gpr = process_association(association) else: # fallback to notes information @@ -591,7 +591,7 @@ def process_association(ass): p_oc = klaw.getParameter( "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter if p_oc: - rid = reaction.id + rid = reaction.getId() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: @@ -601,7 +601,8 @@ def process_association(ass): raise CobraSBMLError("Objective reaction '%s' " "not found" % rid) try: - coefficients[objective_reaction] = number(p_oc.value) + coefficients[objective_reaction] = number( + p_oc.getValue()) except ValueError as e: LOGGER.warning(str(e)) @@ -617,8 +618,8 @@ def process_association(ass): groups = [] if model_groups: for g in model_groups.getListOfGroups(): # type: libsbml.Group - group = Group(g.id) - group.name = g.name + group = Group(g.getId()) + group.name = g.getName() if g.isSetKind(): group.kind = g.getKindAsString() group.annotation = _parse_annotations(g) @@ -1009,10 +1010,10 @@ def _check_required(sbase, value, attribute): if value is None: msg = "required attribute '%s' not found in '%s'" % \ (attribute, sbase) - if sbase.id is not None: - msg += " with id '%s'" % sbase.id - elif sbase.name is not None: - msg += " with name '%s'" % sbase.get("name") + if sbase.getId() is not None: + msg += " with id '%s'" % sbase.getId() + elif sbase.getName() is not None: + msg += " with name '%s'" % sbase.getName() raise CobraSBMLError(msg) return value @@ -1214,7 +1215,7 @@ def _sbase_annotations(sbase, annotation): v[idx] = ("is", item) # set metaId - meta_id = "meta_{}".format(sbase.id) + meta_id = "meta_{}".format(sbase.getId()) sbase.setMetaId(meta_id) # rdf_items = [] From 22a14742ce615e07d27a809f114a8392dad3b813 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 20:37:24 +0100 Subject: [PATCH 136/166] additional fix for windows attribute access --- cobra/io/sbml.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6a26fb447..baf340fe6 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -311,7 +311,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra_model.annotation = _parse_annotations(model) # Compartments - cobra_model.compartments = {c.id: c.name for c in model.compartments} + cobra_model.compartments = {c.getId(): c.getName() + for c in model.getListOfCompartments()} # Species boundary_ids = set() From d0925b35d7e7f5cfb93dce6b71142e505186951e Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 20:39:27 +0100 Subject: [PATCH 137/166] changing matrix for faster test failure --- appveyor.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 4e93598fc..1a1392581 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -11,6 +11,9 @@ environment: PIP_DISABLE_PIP_VERSION_CHECK: "yes" matrix: + - PYTHON: "C:\\Python36-x64" + TOXENV: py36 + - PYTHON: "C:\\Miniconda-x64" CONDA: true @@ -20,9 +23,6 @@ environment: - PYTHON: "C:\\Python27-x64" TOXENV: py27 - - PYTHON: "C:\\Python36-x64" - TOXENV: py36 - matrix: fast_finish: true From ee6ec1a7463ed3ef824b3693b227f0a621625197 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 21:07:09 +0100 Subject: [PATCH 138/166] more windows attribute fixes --- cobra/io/sbml.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index baf340fe6..c7d5bdcb3 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -495,9 +495,9 @@ def process_association(ass): sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) - stoichiometry[sid] += number(_check_required(sref, - sref.stoichiometry, - "stoichiometry")) + stoichiometry[sid] += number( + _check_required(sref, sref.getStoichiometry(), + "stoichiometry")) # needs to have keys of metabolite objects, not ids object_stoichiometry = {} From d813829cfc38d65ed0b06f7699d98c0fcc9aead0 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 1 Mar 2019 21:24:48 +0100 Subject: [PATCH 139/166] reverting appveyor order --- appveyor.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 1a1392581..4e93598fc 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -11,9 +11,6 @@ environment: PIP_DISABLE_PIP_VERSION_CHECK: "yes" matrix: - - PYTHON: "C:\\Python36-x64" - TOXENV: py36 - - PYTHON: "C:\\Miniconda-x64" CONDA: true @@ -23,6 +20,9 @@ environment: - PYTHON: "C:\\Python27-x64" TOXENV: py27 + - PYTHON: "C:\\Python36-x64" + TOXENV: py36 + matrix: fast_finish: true From 8ee55bad22b69b8106fbc4757e75779cd7ec3fa7 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 09:23:39 +0100 Subject: [PATCH 140/166] gitignore in local exclude --- .gitignore | 3 --- 1 file changed, 3 deletions(-) diff --git a/.gitignore b/.gitignore index 7325dfc53..e5127bc12 100644 --- a/.gitignore +++ b/.gitignore @@ -96,6 +96,3 @@ venv/ .benchmarks/ glpk-4.* /.testmondata - -# oven -cobra/oven/ \ No newline at end of file From fa15a68570d3598f87e798e8b65677d53fbb7471 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:26:38 +0100 Subject: [PATCH 141/166] writing to file handles, referencing issues --- cobra/io/sbml.py | 36 +++++++++++++++++++++++++++--------- 1 file changed, 27 insertions(+), 9 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index c7d5bdcb3..f6f5ebf7c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -9,14 +9,24 @@ Parsing of fbc models was implemented as efficient as possible, whereas (discouraged) fallback solutions are not optimized for efficiency. -FIXME: support writing to file handles -FIXME: support compression on file handles -TODO: fix incorrect boundary conditions -TODO: handle notes and notes dictionary -TODO: update annotation format (and support qualifiers) -TODO: write compartment annotations and notes -TODO: better validation - +Notes are only supported in a minimal way relevant for constraint-based +models. I.e., structured information from notes in the form +

key: value

+is read into the Object.notes dictionary when reading SBML files. +On writing the Object.notes dictionary is serialized to the SBML +notes information. + +Annotations are read in the Object.annotation fields. + +Some open SBML issues depend on other cobrapy issues: +FIXME: fix incorrect boundary conditions (depends on decision on how to handle + boundary conditions; https://github.com/opencobra/cobrapy/issues/811) +FIXME: update annotation format and support qualifiers (depends on decision + for new annotation format; https://github.com/opencobra/cobrapy/issues/684) +FIXME: write compartment annotations and notes (depends on updated first-class + compartments; see https://github.com/opencobra/cobrapy/issues/760) +FIXME: support compression on file handles (depends on solution for + https://github.com/opencobra/cobrapy/issues/812) """ from __future__ import absolute_import @@ -713,7 +723,15 @@ def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): f_replace: dict of replacement functions for id replacement """ doc = _model_to_sbml(cobra_model, f_replace=f_replace, **kwargs) - libsbml.writeSBMLToFile(doc, filename) + + if isinstance(filename, string_types): + # write to path + libsbml.writeSBMLToFile(doc, filename) + + elif hasattr(filename, "write"): + # write to file handle + sbml_str = libsbml.writeSBMLToString(doc) + filename.write(sbml_str) def _model_to_sbml(cobra_model, f_replace=None, units=True): From 7c0fc134607700ff114e8746793ab83182df0d85 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:40:23 +0100 Subject: [PATCH 142/166] updated fixmes and referencing of underlying issues --- cobra/io/sbml.py | 37 ++++++++++++++++++++++--------------- 1 file changed, 22 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f6f5ebf7c..44fcea990 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -18,14 +18,14 @@ Annotations are read in the Object.annotation fields. -Some open SBML issues depend on other cobrapy issues: -FIXME: fix incorrect boundary conditions (depends on decision on how to handle +Some SBML related issues are still open, please refer to the respective issue: +- fix incorrect boundary conditions (depends on decision on how to handle boundary conditions; https://github.com/opencobra/cobrapy/issues/811) -FIXME: update annotation format and support qualifiers (depends on decision +- update annotation format and support qualifiers (depends on decision for new annotation format; https://github.com/opencobra/cobrapy/issues/684) -FIXME: write compartment annotations and notes (depends on updated first-class +- write compartment annotations and notes (depends on updated first-class compartments; see https://github.com/opencobra/cobrapy/issues/760) -FIXME: support compression on file handles (depends on solution for +- support compression on file handles (depends on solution for https://github.com/opencobra/cobrapy/issues/812) """ @@ -321,6 +321,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): cobra_model.annotation = _parse_annotations(model) # Compartments + # FIXME: update with new compartments + # ( cobra_model.compartments = {c.getId(): c.getName() for c in model.getListOfCompartments()} @@ -365,7 +367,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model - # FIXME: THIS IS INCORRECT BEHAVIOR + # FIXME: This is incorrect behavior + # (https://github.com/opencobra/cobrapy/issues/811) if s.getBoundaryCondition() is True: boundary_ids.add(s.getId()) @@ -513,9 +516,9 @@ def process_association(ass): object_stoichiometry = {} for met_id in stoichiometry: - # FIXME: THIS IS INCORRECT BEHAVIOUR - # boundary species must be created but additional exchange - # reactions must be added to the model + # FIXME: This is incorrect behavior, boundary species must be + # created and additional exchange reaction must be added. + # (https://github.com/opencobra/cobrapy/issues/811) if met_id in boundary_ids: LOGGER.warning("Boundary metabolite '%s' used in " "reaction '%s'" % (met_id, reaction.getId())) @@ -865,14 +868,15 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): value=0, sbo=SBO_DEFAULT_FLUX_BOUND) # Compartments - # FIXME: use first class compartment model + # FIXME: use first class compartment model (and write notes and annotations) + # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): c = model.createCompartment() # type: libsbml.Compartment c.setId(cid) c.setName(name) c.setConstant(True) - # FIXME: write annotations and notes (from first class model) + # FIXME: write annotations and notes # _sbase_notes(c, com.notes) # _sbase_annotations(c, com.annotation) @@ -1169,6 +1173,9 @@ def _parse_annotations(sbase): Returns ------- dict (annotation dictionary) + + FIXME: annotation format must be updated + (https://github.com/opencobra/cobrapy/issues/684) """ annotation = {} @@ -1187,7 +1194,6 @@ def _parse_annotations(sbase): uri = cvterm.getResourceURI(k) # FIXME: read and store the qualifier - tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to " @@ -1215,14 +1221,15 @@ def _sbase_annotations(sbase, annotation): SBML object to annotate annotation : cobra annotation structure cobra object with annotation information + + FIXME: annotation format must be updated + (https://github.com/opencobra/cobrapy/issues/684) """ if not annotation or len(annotation) == 0: return # standardize annotations - # FIXME: only here to make the current tests run (while there is still - # old annotation format in tests) annotation_data = deepcopy(annotation) for key, v in annotation_data.items(): if isinstance(v, string_types): @@ -1307,7 +1314,7 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Returns ------- model : :class:`~cobra.core.Model.Model` object - The cobra model if the file could be read succesfully or None + The cobra model if the file could be read successfully or None otherwise. errors : dict Warnings and errors grouped by their respective types. From d0473b8c86ffc1e9237a53747865dc8e63be93b2 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:44:24 +0100 Subject: [PATCH 143/166] updating bounds to config.Configuration bounds --- cobra/io/sbml.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 44fcea990..d619f4fa0 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -41,6 +41,7 @@ from copy import deepcopy import libsbml +import cobra from cobra.core import Gene, Metabolite, Model, Reaction, Group from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula @@ -58,8 +59,9 @@ class CobraSBMLError(Exception): # ---------------------------------------------------------- # Defaults for writing SBML # ---------------------------------------------------------- -LOWER_BOUND = -1000 -UPPER_BOUND = 1000 +config = cobra.Configuration() +LOWER_BOUND = config.lower_bound +UPPER_BOUND = config.upper_bound LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" From 6511942f1b88c970820fd39545b5fa650d3dfb74 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 10:55:06 +0100 Subject: [PATCH 144/166] replaced single letter variables, documentation --- cobra/io/sbml.py | 78 ++++++++++++++++++++++++++---------------------- 1 file changed, 42 insertions(+), 36 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index d619f4fa0..862b5d285 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -53,12 +53,10 @@ class CobraSBMLError(Exception): LOGGER = logging.getLogger(__name__) -LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} -SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} -# ---------------------------------------------------------- -# Defaults for writing SBML -# ---------------------------------------------------------- +# ----------------------------------------------------------------------------- +# Defaults and constants for writing SBML +# ----------------------------------------------------------------------------- config = cobra.Configuration() LOWER_BOUND = config.lower_bound UPPER_BOUND = config.upper_bound @@ -70,6 +68,9 @@ class CobraSBMLError(Exception): SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" SBO_FLUX_BOUND = "SBO:0000625" +LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} +SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} + Unit = namedtuple('Unit', ['kind', 'scale', 'multiplier', 'exponent']) UNITS_FLUX = ("mmol_per_gDW_per_hr", [ @@ -80,48 +81,55 @@ class CobraSBMLError(Exception): Unit(kind=libsbml.UNIT_KIND_SECOND, scale=0, multiplier=3600, exponent=-1) ]) -# ---------------------------------------------------------- -# Functions for id replacements (import/export) -# ---------------------------------------------------------- -F_GENE = "F_GENE" -F_GENE_REV = "F_GENE_REV" -F_SPECIE = "F_SPECIE" -F_SPECIE_REV = "F_SPECIE_REV" -F_REACTION = "F_REACTION" -F_REACTION_REV = "F_REACTION_REV" +# ----------------------------------------------------------------------------- +# Functions for id replacements (import/export) +# ----------------------------------------------------------------------------- SBML_DOT = "__SBML_DOT__" -def _clip(s, prefix): +def _clip(sid, prefix): """Clips a prefix from the beginning of a string if it exists.""" - return s[len(prefix):] if s.startswith(prefix) else s + return sid[len(prefix):] if sid.startswith(prefix) else sid + +def _f_gene(sid, prefix="G_"): + """Clips gene prefix from id.""" + sid = sid.replace(SBML_DOT, ".") + return _clip(sid, prefix) -def _f_gene(s, prefix="G_"): - s = s.replace(SBML_DOT, ".") - return _clip(s, prefix) +def _f_gene_rev(sid, prefix="G_"): + """Adds gene prefix to id.""" + return prefix + sid.replace(".", SBML_DOT) -def _f_gene_rev(s, prefix="G_"): - return prefix + s.replace(".", SBML_DOT) +def _f_specie(sid, prefix="M_"): + """Clips specie/metabolite prefix from id.""" + return _clip(sid, prefix) -def _f_specie(s, prefix="M_"): - return _clip(s, prefix) +def _f_specie_rev(sid, prefix="M_"): + """Adds specie/metabolite prefix to id.""" + return prefix + sid -def _f_specie_rev(s, prefix="M_"): - return prefix + s +def _f_reaction(sid, prefix="R_"): + """Clips reaction prefix from id.""" + return _clip(sid, prefix) -def _f_reaction(s, prefix="R_"): - return _clip(s, prefix) +def _f_reaction_rev(sid, prefix="R_"): + """Adds reaction prefix to id.""" + return prefix + sid -def _f_reaction_rev(s, prefix="R_"): - return prefix + s +F_GENE = "F_GENE" +F_GENE_REV = "F_GENE_REV" +F_SPECIE = "F_SPECIE" +F_SPECIE_REV = "F_SPECIE_REV" +F_REACTION = "F_REACTION" +F_REACTION_REV = "F_REACTION_REV" F_REPLACE = { F_GENE: _f_gene, @@ -208,17 +216,16 @@ def _get_doc_from_filename(filename): ------- libsbml.SBMLDocument """ - print(filename) if isinstance(filename, string_types): if os.path.exists(filename): - # SBML as file - doc = libsbml.readSBMLFromFile( - filename) # type: libsbml.SBMLDocument + # path + doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: - # SBML as string representation + # string representation doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument + elif hasattr(filename, "read"): - # File handle + # file handle doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: raise CobraSBMLError("Input format for 'filename' is not supported.") @@ -324,7 +331,6 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Compartments # FIXME: update with new compartments - # ( cobra_model.compartments = {c.getId(): c.getName() for c in model.getListOfCompartments()} From b1e6b2bb26a21188457693b30efa5279735025ef Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 11:05:14 +0100 Subject: [PATCH 145/166] refactoring top level functions --- cobra/io/sbml.py | 106 ++++++++++++++++++++++++++--------------------- 1 file changed, 58 insertions(+), 48 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 862b5d285..0eb87becd 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -814,52 +814,6 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): unit.setScale(u.scale) unit.setMultiplier(u.multiplier) - # Flux bounds - def _create_bound(model, reaction, bound_type): - """Creates bound in model for given reaction. - - Adds the parameters for the bounds to the SBML model. - - Parameters - ---------- - model : libsbml.Model - SBML model instance - reaction : cobra.core.Reaction - Cobra reaction instance from which the bounds are read. - bound_type : {LOWER_BOUND, UPPER_BOUND} - Type of bound - - Returns - ------- - Id of bound parameter. - """ - value = getattr(reaction, bound_type) - if value == LOWER_BOUND: - return LOWER_BOUND_ID - elif value == 0: - return ZERO_BOUND_ID - elif value == UPPER_BOUND: - return UPPER_BOUND_ID - else: - # new parameter - rid = reaction.id - if f_replace and F_REACTION_REV in f_replace: - rid = f_replace[F_REACTION_REV](rid) - pid = rid + "_" + bound_type - _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND) - return pid - - def _create_parameter(model, pid, value, sbo=None, constant=True): - """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) - if sbo: - p.setSBOTerm(sbo) - if units: - p.setUnits(flux_udef.getId()) - # minimum and maximum value from model if len(cobra_model.reactions) > 0: min_value = min(cobra_model.reactions.list_attr("lower_bound")) @@ -963,8 +917,12 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): # bounds r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound")) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound")) + r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound", + f_replace=f_replace, units=units, + flux_udef=flux_udef)) + r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound", + f_replace=f_replace, units=units, + flux_udef=flux_udef)) # GPR gpr = reaction.gene_reaction_rule @@ -1025,6 +983,58 @@ def _create_parameter(model, pid, value, sbo=None, constant=True): return doc +def _create_bound(model, reaction, bound_type, f_replace, units=None, + flux_udef=None): + """Creates bound in model for given reaction. + + Adds the parameters for the bounds to the SBML model. + + Parameters + ---------- + model : libsbml.Model + SBML model instance + reaction : cobra.core.Reaction + Cobra reaction instance from which the bounds are read. + bound_type : {LOWER_BOUND, UPPER_BOUND} + Type of bound + f_replace : dict of id replacement functions + units : flux units + + Returns + ------- + Id of bound parameter. + """ + value = getattr(reaction, bound_type) + if value == LOWER_BOUND: + return LOWER_BOUND_ID + elif value == 0: + return ZERO_BOUND_ID + elif value == UPPER_BOUND: + return UPPER_BOUND_ID + else: + # new parameter + rid = reaction.id + if f_replace and F_REACTION_REV in f_replace: + rid = f_replace[F_REACTION_REV](rid) + pid = rid + "_" + bound_type + _create_parameter(model, pid=pid, value=value, sbo=SBO_FLUX_BOUND, + units=units, flux_udef=flux_udef) + return pid + + +def _create_parameter(model, pid, value, sbo=None, constant=True, units=None, + flux_udef=None): + """Create parameter in SBML model.""" + p = model.createParameter() # type: libsbml.Parameter + p.setId(pid) + p.setValue(value) + p.setConstant(constant) + if sbo: + p.setSBOTerm(sbo) + if units: + p.setUnits(flux_udef.getId()) + + def _check_required(sbase, value, attribute): """Get required attribute from the SBase. From 72aec05cd33456f6c6525cafbad128f322015f38 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 11:49:23 +0100 Subject: [PATCH 146/166] updated exception handling and error messages --- cobra/io/sbml.py | 36 +++++++++++++++++++++++------------- 1 file changed, 23 insertions(+), 13 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 0eb87becd..3c6c76460 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -196,13 +196,18 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): doc = _get_doc_from_filename(filename) return _sbml_to_model(doc, number=number, f_replace=f_replace, **kwargs) + except IOError as e: + raise e + except Exception: - print(traceback.print_exc()) + LOGGER.error(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. You can get a " - "detailed report using the `cobra.io.sbml.validate_sbml_model` " - "function or using the online validator at " - "http://sbml.org/validator") + "Something went wrong reading the SBML model. Most likely the SBML " + "model is not valid. Please check that your model is valid using " + "the `cobra.io.sbml.validate_sbml_model` function or via the " + "online validator at http://sbml.org/validator ." + "If the model is valid and cannot be read please open an issue at " + "https://github.com/opencobra/cobrapy/issues .") def _get_doc_from_filename(filename): @@ -222,13 +227,21 @@ def _get_doc_from_filename(filename): doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: # string representation + if " Date: Tue, 5 Mar 2019 12:56:54 +0100 Subject: [PATCH 147/166] renaming variable names and pep8 fixes --- cobra/io/sbml.py | 500 ++++++++++++++++++++++++----------------------- 1 file changed, 253 insertions(+), 247 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 3c6c76460..b127d6855 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -141,9 +141,9 @@ def _f_reaction_rev(sid, prefix="R_"): } -# ---------------------- +# ----------------------------------------------------------------------------- # Read SBML -# ---------------------- +# ----------------------------------------------------------------------------- def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): """Reads SBML model from given filename. @@ -205,9 +205,10 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): "Something went wrong reading the SBML model. Most likely the SBML " "model is not valid. Please check that your model is valid using " "the `cobra.io.sbml.validate_sbml_model` function or via the " - "online validator at http://sbml.org/validator ." - "If the model is valid and cannot be read please open an issue at " - "https://github.com/opencobra/cobrapy/issues .") + "online validator at http://sbml.org/validator .\n" + "\t`(model, errors) = validate_sbml_model(filename)`" + "\nIf the model is valid and cannot be read please open an issue " + "at https://github.com/opencobra/cobrapy/issues .") def _get_doc_from_filename(filename): @@ -231,7 +232,7 @@ def _get_doc_from_filename(filename): raise IOError("The file with 'filename' does not exist, " "or is not an SBML string. Provide the path to " "an existing SBML file or a valid SBML string " - "representation: \n%s" % filename) + "representation: \n%s", filename) doc = libsbml.readSBMLFromString(filename) # noqa: E501 type: libsbml.SBMLDocument @@ -241,7 +242,7 @@ def _get_doc_from_filename(filename): else: raise CobraSBMLError("Input type '%s' for 'filename' is not supported. " "Provide a path, SBML str, " - "or file handle." % type(filename)) + "or file handle.", type(filename)) return doc @@ -270,7 +271,7 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): model_fbc = model.getPlugin("fbc") # type: libsbml.FbcModelPlugin if not model_fbc: - LOGGER.warning("Model does not contain FBC information.") + LOGGER.warning("Model does not contain SBML fbc package information.") else: if not model_fbc.isSetStrict(): LOGGER.warning('Loading SBML model without fbc:strict="true"') @@ -331,8 +332,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): packages[key] = value info += ", {}-v{}".format(key, value) if key not in ["fbc", "groups"]: - LOGGER.warning("SBML package '{}' not supported by cobrapy," - "information is not parsed".format(key)) + LOGGER.warning("SBML package '%s' not supported by cobrapy," + "information is not parsed", key) meta["info"] = info meta["packages"] = packages cobra_model._sbml = meta @@ -349,31 +350,32 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): # Species boundary_ids = set() metabolites = [] - for s in model.getListOfSpecies(): # type: libsbml.Species - sid = _check_required(s, s.getId(), "id") + for specie in model.getListOfSpecies(): # type: libsbml.Species + sid = _check_required(specie, specie.getId(), "id") if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) met = Metabolite(sid) - met.name = s.getName() - met.notes = _parse_notes_dict(s) - met.annotation = _parse_annotations(s) - met.compartment = s.getCompartment() - - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if s_fbc: - met.charge = s_fbc.getCharge() - met.formula = s_fbc.getChemicalFormula() + met.name = specie.getName() + met.notes = _parse_notes_dict(specie) + met.annotation = _parse_annotations(specie) + met.compartment = specie.getCompartment() + + specie_fbc = specie.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if specie_fbc: + met.charge = specie_fbc.getCharge() + met.formula = specie_fbc.getChemicalFormula() else: - if s.isSetCharge(): - LOGGER.warning("Use of charge attribute is " - "discouraged '%s, use fbc:charge " - "instead." % s) - met.charge = s.getCharge() + if specie.isSetCharge(): + LOGGER.warning("Use of the species charge attribute is " + "discouraged, use fbc:charge " + "instead: %s", specie) + met.charge = specie.getCharge() else: if 'CHARGE' in met.notes: - LOGGER.warning("Use of CHARGE note is discouraged '%s, " - "use fbc:charge instead." % s) + LOGGER.warning("Use of CHARGE in the notes element is " + "discouraged, use fbc:charge " + "instead: %s", specie) try: met.charge = int(met.notes['CHARGE']) except ValueError: @@ -381,16 +383,17 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): pass if 'FORMULA' in met.notes: - LOGGER.warning("Use of FORMULA note is discouraged '%s, " - "use fbc:chemicalFormula instead." % s) + LOGGER.warning("Use of FORMULA in the notes element is " + "discouraged, use fbc:chemicalFormula " + "instead: %s", specie) met.formula = met.notes['FORMULA'] # Detect boundary metabolites - In case they have been mistakenly # added. They should not actually appear in a model # FIXME: This is incorrect behavior # (https://github.com/opencobra/cobrapy/issues/811) - if s.getBoundaryCondition() is True: - boundary_ids.add(s.getId()) + if specie.getBoundaryCondition() is True: + boundary_ids.add(specie.getId()) metabolites.append(met) @@ -402,19 +405,18 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gid = gp.getId() if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) - gene = Gene(gid) - gene.name = gp.getName() - if gene.name is None: - gene.name = gid - gene.annotation = _parse_annotations(gp) - gene.notes = _parse_notes_dict(gp) - - cobra_model.genes.append(gene) + cobra_gene = Gene(gid) + cobra_gene.name = gp.getName() + if cobra_gene.name is None: + cobra_gene.name = gid + cobra_gene.annotation = _parse_annotations(gp) + cobra_gene.notes = _parse_notes_dict(gp) + + cobra_model.genes.append(cobra_gene) else: - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + for cobra_reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction # fallback to notes information - - notes = _parse_notes_dict(reaction) + notes = _parse_notes_dict(cobra_reaction) if "GENE ASSOCIATION" in notes: gpr = notes['GENE ASSOCIATION'] elif "GENE_ASSOCIATION" in notes: @@ -428,19 +430,22 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): gpr = gpr.replace("or", ";") gpr = gpr.replace("and", ";") gids = [t.strip() for t in gpr.split(';')] + # create missing genes for gid in gids: if f_replace and F_GENE in f_replace: gid = f_replace[F_GENE](gid) if gid not in cobra_model.genes: - gene = Gene(gid) - gene.name = gid - cobra_model.genes.append(gene) + cobra_gene = Gene(gid) + cobra_gene.name = gid + cobra_model.genes.append(cobra_gene) # GPR rules def process_association(ass): - """ Recursively convert gpr association to a gpr string. """ + """ Recursively convert gpr association to a gpr string. + Defined as inline functions to not pass the replacement dict around. + """ if ass.isFbcOr(): return " ".join( ["(", ' or '.join(process_association(c) @@ -459,17 +464,17 @@ def process_association(ass): # Reactions reactions = [] - for r in model.getListOfReactions(): # type: libsbml.Reaction - rid = _check_required(r, r.getId(), "id") + for reaction in model.getListOfReactions(): # type: libsbml.Reaction + rid = _check_required(reaction, reaction.getId(), "id") if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) - reaction = Reaction(rid) - reaction.name = r.getName() - reaction.annotation = _parse_annotations(r) - reaction.notes = _parse_notes_dict(r) + cobra_reaction = Reaction(rid) + cobra_reaction.name = reaction.getName() + cobra_reaction.annotation = _parse_annotations(reaction) + cobra_reaction.notes = _parse_notes_dict(reaction) # set bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc = reaction.getPlugin("fbc") # type: libsbml.FbcReactionPlugin if r_fbc: # bounds in fbc lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), @@ -480,43 +485,45 @@ def process_association(ass): p_ub = model.getParameter(ub_id) # type: libsbml.Parameter if p_lb.getConstant() and (p_lb.getValue() is not None): - reaction.lower_bound = p_lb.getValue() + cobra_reaction.lower_bound = p_lb.getValue() else: raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_lb, r)) + "reaction: %s" % (p_lb, reaction)) if p_ub.getConstant() and (p_ub.getValue() is not None): - reaction.upper_bound = p_ub.getValue() + cobra_reaction.upper_bound = p_ub.getValue() else: raise CobraSBMLError("No constant bound '%s' for " - "reaction '%s" % (p_ub, r)) + "reaction: %s" % (p_ub, reaction)) - elif r.isSetKineticLaw(): + elif reaction.isSetKineticLaw(): # some legacy models encode bounds in kinetic laws - klaw = r.getKineticLaw() # type: libsbml.KineticLaw + klaw = reaction.getKineticLaw() # type: libsbml.KineticLaw p_lb = klaw.getParameter("LOWER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_lb: - reaction.lower_bound = p_lb.getValue() + cobra_reaction.lower_bound = p_lb.getValue() else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + raise CobraSBMLError("Missing flux bounds on reaction: %s", + reaction) p_ub = klaw.getParameter("UPPER_BOUND") # noqa: E501 type: libsbml.LocalParameter if p_ub: - reaction.upper_bound = p_ub.getValue() + cobra_reaction.upper_bound = p_ub.getValue() else: - raise CobraSBMLError("Missing flux bounds on reaction %s" % r) + raise CobraSBMLError("Missing flux bounds on reaction %s", + reaction) LOGGER.warning("Encoding LOWER_BOUND and UPPER_BOUND in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxBounds instead." % r) + "KineticLaw is discouraged, " + "use fbc:fluxBounds instead: %s", reaction) else: - raise CobraSBMLError("No flux bounds on reaction '%s'" % r) + raise CobraSBMLError("No flux bounds on reaction: %s", reaction) - reactions.append(reaction) + reactions.append(cobra_reaction) # parse equation stoichiometry = defaultdict(lambda: 0) - for sref in r.getListOfReactants(): # type: libsbml.SpeciesReference + for sref in reaction.getListOfReactants(): # noqa: E501 type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) @@ -524,7 +531,7 @@ def process_association(ass): _check_required(sref, sref.getStoichiometry(), "stoichiometry")) - for sref in r.getListOfProducts(): # type: libsbml.SpeciesReference + for sref in reaction.getListOfProducts(): # noqa: E501 type: libsbml.SpeciesReference sid = sref.getSpecies() if f_replace and F_SPECIE in f_replace: sid = f_replace[F_SPECIE](sid) @@ -540,17 +547,13 @@ def process_association(ass): # created and additional exchange reaction must be added. # (https://github.com/opencobra/cobrapy/issues/811) if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in " - "reaction '%s'" % (met_id, reaction.getId())) - continue - try: - metabolite = cobra_model.metabolites.get_by_id(met_id) - except KeyError: - LOGGER.warning("Ignoring unknown metabolite '%s' in " - "reaction %s" % (met_id, reaction.getId())) + LOGGER.warning("Boundary metabolite '%s' used in reaction '%s' " + "is ignored" % (met_id, cobra_reaction.getId())) continue + + metabolite = cobra_model.metabolites.get_by_id(met_id) object_stoichiometry[metabolite] = stoichiometry[met_id] - reaction.add_metabolites(object_stoichiometry) + cobra_reaction.add_metabolites(object_stoichiometry) # GPR if r_fbc: @@ -561,7 +564,7 @@ def process_association(ass): gpr = process_association(association) else: # fallback to notes information - notes = reaction.notes + notes = cobra_reaction.notes if "GENE ASSOCIATION" in notes: gpr = notes['GENE ASSOCIATION'] elif "GENE_ASSOCIATION" in notes: @@ -570,8 +573,9 @@ def process_association(ass): gpr = '' if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION note is " - "discouraged '%s, use fbc:gpr instead." % r) + LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION in" + "the notes element is " + "discouraged, use fbc:gpr instead: %s", reaction) if f_replace and F_GENE in f_replace: gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) @@ -579,7 +583,7 @@ def process_association(ass): if gpr.startswith("(") and gpr.endswith(")"): gpr = gpr[1:-1].strip() - reaction.gene_reaction_rule = gpr + cobra_reaction.gene_reaction_rule = gpr cobra_model.add_reactions(reactions) @@ -618,14 +622,14 @@ def process_association(ass): cobra_model.solver.objective.direction = obj_direction else: # some legacy models encode objective coefficients in kinetic laws - for reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction - if reaction.isSetKineticLaw(): + for cobra_reaction in model.getListOfReactions(): # noqa: E501 type: libsbml.Reaction + if cobra_reaction.isSetKineticLaw(): - klaw = r.getKineticLaw() # type: libsbml.KineticLaw + klaw = reaction.getKineticLaw() # type: libsbml.KineticLaw p_oc = klaw.getParameter( "OBJECTIVE_COEFFICIENT") # noqa: E501 type: libsbml.LocalParameter if p_oc: - rid = reaction.getId() + rid = cobra_reaction.getId() if f_replace and F_REACTION in f_replace: rid = f_replace[F_REACTION](rid) try: @@ -633,7 +637,7 @@ def process_association(ass): rid) except KeyError: raise CobraSBMLError("Objective reaction '%s' " - "not found" % rid) + "not found", rid) try: coefficients[objective_reaction] = number( p_oc.getValue()) @@ -641,8 +645,9 @@ def process_association(ass): LOGGER.warning(str(e)) LOGGER.warning("Encoding OBJECTIVE_COEFFICIENT in " - "KineticLaw is discouraged '%s, " - "use fbc:fluxObjective instead." % reaction) + "KineticLaw is discouraged, " + "use fbc:fluxObjective " + "instead: %s", cobra_reaction) set_objective(cobra_model, coefficients) cobra_model.solver.objective.direction = obj_direction @@ -651,71 +656,71 @@ def process_association(ass): model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin groups = [] if model_groups: - for g in model_groups.getListOfGroups(): # type: libsbml.Group - group = Group(g.getId()) - group.name = g.getName() - if g.isSetKind(): - group.kind = g.getKindAsString() - group.annotation = _parse_annotations(g) - group.notes = _parse_notes_dict(g) - - members = [] - for m in g.getListOfMembers(): # type: libsbml.Member - if m.isSetIdRef(): - obj = doc.getElementBySId(m.getIdRef()) - elif m.isSetMetaIdRef(): - obj = doc.getElementByMetaId(m.getMetaIdRef()) + for group in model_groups.getListOfGroups(): # type: libsbml.Group + cobra_group = Group(group.getId()) + cobra_group.name = group.getName() + if group.isSetKind(): + cobra_group.kind = group.getKindAsString() + cobra_group.annotation = _parse_annotations(group) + cobra_group.notes = _parse_notes_dict(group) + + cobra_members = [] + for member in group.getListOfMembers(): # type: libsbml.Member + if member.isSetIdRef(): + obj = doc.getElementBySId(member.getIdRef()) + elif member.isSetMetaIdRef(): + obj = doc.getElementByMetaId(member.getMetaIdRef()) typecode = obj.getTypeCode() obj_id = obj.getId() - member = None + cobra_member = None if typecode == libsbml.SBML_SPECIES: if f_replace and F_SPECIE in f_replace: obj_id = f_replace[F_SPECIE](obj_id) - member = cobra_model.metabolites.get_by_id(obj_id) + cobra_member = cobra_model.metabolites.get_by_id(obj_id) elif typecode == libsbml.SBML_REACTION: if f_replace and F_REACTION in f_replace: obj_id = f_replace[F_REACTION](obj_id) - member = cobra_model.reactions.get_by_id(obj_id) + cobra_member = cobra_model.reactions.get_by_id(obj_id) elif typecode == libsbml.SBML_FBC_GENEPRODUCT: if f_replace and F_GENE in f_replace: obj_id = f_replace[F_GENE](obj_id) - member = cobra_model.genes.get_by_id(obj_id) + cobra_member = cobra_model.genes.get_by_id(obj_id) else: - LOGGER.warning("Member {} could not be added to group {}." - "unsupported type code: {}" - "".format(m, g, typecode, None)) + LOGGER.warning("Member %s could not be added to group %s." + "unsupported type code: " + "%s" % (member, group, typecode)) - if member: - members.append(member) + if cobra_member: + cobra_members.append(cobra_member) - group.add_members(members) - groups.append(group) + cobra_group.add_members(cobra_members) + groups.append(cobra_group) else: # parse deprecated subsystems on reactions groups_dict = {} - for reaction in cobra_model.reactions: - if "SUBSYSTEM" in reaction.notes: - g_name = reaction.notes["SUBSYSTEM"] + for cobra_reaction in cobra_model.reactions: + if "SUBSYSTEM" in cobra_reaction.notes: + g_name = cobra_reaction.notes["SUBSYSTEM"] if g_name in groups_dict: - groups_dict[g_name].append(reaction) + groups_dict[g_name].append(cobra_reaction) else: - groups_dict[g_name] = [reaction] + groups_dict[g_name] = [cobra_reaction] - for gid, members in groups_dict.items(): - group = Group(gid, name=gid, kind="collection") - group.add_members(members) - groups.append(group) + for gid, cobra_members in groups_dict.items(): + cobra_group = Group(gid, name=gid, kind="collection") + cobra_group.add_members(cobra_members) + groups.append(cobra_group) cobra_model.add_groups(groups) return cobra_model -# ---------------------- +# ----------------------------------------------------------------------------- # Write SBML -# ---------------------- +# ----------------------------------------------------------------------------- def write_sbml_model(cobra_model, filename, f_replace=F_REPLACE, **kwargs): """Writes cobra model to filename. @@ -779,7 +784,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 - doc = libsbml.SBMLDocument(sbmlns) # type: libsbml.SBMLDocument + doc = libsbml.SBMLDocument(sbmlns) # noqa: E501 type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) @@ -803,20 +808,20 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): _sbase_notes_dict(doc, meta["notes"]) if "creators" in meta: for creator in meta["creators"]: - c = libsbml.ModelCreator() # type: libsbml.ModelCreator + compartment = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator if creator.get("familyName", None): - c.setFamilyName(creator["familyName"]) + compartment.setFamilyName(creator["familyName"]) if creator.get("givenName", None): - c.setFamilyName(creator["givenName"]) + compartment.setFamilyName(creator["givenName"]) if creator.get("organisation", None): - c.setFamilyName(creator["organisation"]) + compartment.setFamilyName(creator["organisation"]) if creator.get("email", None): - c.setFamilyName(creator["email"]) - history.addCreator(c) + compartment.setFamilyName(creator["email"]) + history.addCreator(compartment) # Units if units: - flux_udef = model.createUnitDefinition() # type: libsbml.UnitDefinition + flux_udef = model.createUnitDefinition() # noqa: E501 type: libsbml.UnitDefinition flux_udef.setId(UNITS_FLUX[0]) for u in UNITS_FLUX[1]: unit = flux_udef.createUnit() # type: libsbml.Unit @@ -844,51 +849,51 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # FIXME: use first class compartment model (and write notes and annotations) # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): - c = model.createCompartment() # type: libsbml.Compartment - c.setId(cid) - c.setName(name) - c.setConstant(True) + compartment = model.createCompartment() # type: libsbml.Compartment + compartment.setId(cid) + compartment.setName(name) + compartment.setConstant(True) # FIXME: write annotations and notes # _sbase_notes(c, com.notes) # _sbase_annotations(c, com.annotation) # Species - for met in cobra_model.metabolites: - s = model.createSpecies() # type: libsbml.Species - mid = met.id + for metabolite in cobra_model.metabolites: + specie = model.createSpecies() # type: libsbml.Species + mid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: mid = f_replace[F_SPECIE_REV](mid) - s.setId(mid) - s.setConstant(True) - s.setBoundaryCondition(True) - s.setHasOnlySubstanceUnits(False) - s.setName(met.name) - s.setCompartment(met.compartment) - s_fbc = s.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin - if met.charge is not None: - s_fbc.setCharge(met.charge) - if met.formula is not None: - s_fbc.setChemicalFormula(met.formula) - - _sbase_annotations(s, met.annotation) - _sbase_notes_dict(s, met.notes) + specie.setId(mid) + specie.setConstant(True) + specie.setBoundaryCondition(True) + specie.setHasOnlySubstanceUnits(False) + specie.setName(metabolite.name) + specie.setCompartment(metabolite.compartment) + s_fbc = specie.getPlugin("fbc") # type: libsbml.FbcSpeciesPlugin + if metabolite.charge is not None: + s_fbc.setCharge(metabolite.charge) + if metabolite.formula is not None: + s_fbc.setChemicalFormula(metabolite.formula) + + _sbase_annotations(specie, metabolite.annotation) + _sbase_notes_dict(specie, metabolite.notes) # Genes - for gene in cobra_model.genes: + for cobra_gene in cobra_model.genes: gp = model_fbc.createGeneProduct() # type: libsbml.GeneProduct - gid = gene.id + gid = cobra_gene.id if f_replace and F_GENE_REV in f_replace: gid = f_replace[F_GENE_REV](gid) gp.setId(gid) - gname = gene.name + gname = cobra_gene.name if gname is None or len(gname) == 0: gname = gid gp.setName(gname) gp.setLabel(gid) - _sbase_annotations(gp, gene.annotation) - _sbase_notes_dict(gp, gene.notes) + _sbase_annotations(gp, cobra_gene.annotation) + _sbase_notes_dict(gp, cobra_gene.notes) # Objective objective = model_fbc.createObjective() # type: libsbml.Objective @@ -898,45 +903,47 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): # Reactions reaction_coefficients = linear_reaction_coefficients(cobra_model) - for reaction in cobra_model.reactions: - rid = reaction.id + for cobra_reaction in cobra_model.reactions: + rid = cobra_reaction.id if f_replace and F_REACTION_REV in f_replace: rid = f_replace[F_REACTION_REV](rid) - r = model.createReaction() # type: libsbml.Reaction - r.setId(rid) - r.setName(reaction.name) - r.setFast(False) - r.setReversible((reaction.lower_bound < 0)) - _sbase_annotations(r, reaction.annotation) - _sbase_notes_dict(r, reaction.notes) + reaction = model.createReaction() # type: libsbml.Reaction + reaction.setId(rid) + reaction.setName(cobra_reaction.name) + reaction.setFast(False) + reaction.setReversible((cobra_reaction.lower_bound < 0)) + _sbase_annotations(reaction, cobra_reaction.annotation) + _sbase_notes_dict(reaction, cobra_reaction.notes) # stoichiometry - for metabolite, stoichiometry in iteritems(reaction._metabolites): + for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) if stoichiometry < 0: - sref = r.createReactant() # type: libsbml.SpeciesReference + sref = reaction.createReactant() # noqa: E501 type: libsbml.SpeciesReference sref.setSpecies(sid) sref.setStoichiometry(-stoichiometry) sref.setConstant(True) else: - sref = r.createProduct() # type: libsbml.SpeciesReference + sref = reaction.createProduct() # noqa: E501 type: libsbml.SpeciesReference sref.setSpecies(sid) sref.setStoichiometry(stoichiometry) sref.setConstant(True) # bounds - r_fbc = r.getPlugin("fbc") # type: libsbml.FbcReactionPlugin - r_fbc.setLowerFluxBound(_create_bound(model, reaction, "lower_bound", + r_fbc = reaction.getPlugin("fbc") # type: libsbml.FbcReactionPlugin + r_fbc.setLowerFluxBound(_create_bound(model, cobra_reaction, + "lower_bound", f_replace=f_replace, units=units, flux_udef=flux_udef)) - r_fbc.setUpperFluxBound(_create_bound(model, reaction, "upper_bound", + r_fbc.setUpperFluxBound(_create_bound(model, cobra_reaction, + "upper_bound", f_replace=f_replace, units=units, flux_udef=flux_udef)) # GPR - gpr = reaction.gene_reaction_rule + gpr = cobra_reaction.gene_reaction_rule if gpr is not None and len(gpr) > 0: gpa = r_fbc.createGeneProductAssociation() # noqa: E501 type: libsbml.GeneProductAssociation # replace ids @@ -950,10 +957,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): gpa.setAssociation(gpr) # objective coefficients - if reaction_coefficients.get(reaction, 0) != 0: + if reaction_coefficients.get(cobra_reaction, 0) != 0: flux_obj = objective.createFluxObjective() # noqa: E501 type: libsbml.FluxObjective flux_obj.setReaction(rid) - flux_obj.setCoefficient(reaction.objective_coefficient) + flux_obj.setCoefficient(cobra_reaction.objective_coefficient) # write groups if len(cobra_model.groups) > 0: @@ -962,19 +969,19 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): "groups", True) doc.setPackageRequired("groups", False) model_group = model.getPlugin("groups") # noqa: E501 type: libsbml.GroupsModelPlugin - for group in cobra_model.groups: - g = model_group.createGroup() # type: libsbml.Group - g.setId(group.id) - g.setName(group.name) - g.setKind(group.kind) + for cobra_group in cobra_model.groups: + group = model_group.createGroup() # type: libsbml.Group + group.setId(cobra_group.id) + group.setName(cobra_group.name) + group.setKind(cobra_group.kind) - _sbase_notes_dict(g, group.notes) - _sbase_annotations(g, group.annotation) + _sbase_notes_dict(group, cobra_group.notes) + _sbase_annotations(group, cobra_group.annotation) - for member in group.members: - m = g.createMember() # type: libsbml.Member - mid = member.id - m_type = str(type(member)) + for cobra_member in cobra_group.members: + member = group.createMember() # type: libsbml.Member + mid = cobra_member.id + m_type = str(type(cobra_member)) # id replacements if "Reaction" in m_type: @@ -987,9 +994,9 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace and F_GENE_REV in f_replace: mid = f_replace[F_GENE_REV](mid) - m.setIdRef(mid) - if member.name and len(member.name) > 0: - m.setName(member.name) + member.setIdRef(mid) + if cobra_member.name and len(cobra_member.name) > 0: + member.setName(cobra_member.name) return doc @@ -1036,14 +1043,14 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, def _create_parameter(model, pid, value, sbo=None, constant=True, units=None, flux_udef=None): """Create parameter in SBML model.""" - p = model.createParameter() # type: libsbml.Parameter - p.setId(pid) - p.setValue(value) - p.setConstant(constant) + parameter = model.createParameter() # type: libsbml.Parameter + parameter.setId(pid) + parameter.setValue(value) + parameter.setConstant(constant) if sbo: - p.setSBOTerm(sbo) + parameter.setSBOTerm(sbo) if units: - p.setUnits(flux_udef.getId()) + parameter.setUnits(flux_udef.getId()) def _check_required(sbase, value, attribute): @@ -1072,7 +1079,7 @@ def _check_required(sbase, value, attribute): def _check(value, message): """ - Checks the libsbml return value and logs error messages if something happened. + Checks the libsbml return value and logs error messages. If 'value' is None, logs an error message constructed using 'message' and then exits with status code 1. If 'value' is an integer, @@ -1096,9 +1103,9 @@ def _check(value, message): return -# ---------------------- +# ----------------------------------------------------------------------------- # Notes -# ---------------------- +# ----------------------------------------------------------------------------- # def _parse_notes(sbase): # return sbase.getNotesString() @@ -1144,9 +1151,9 @@ def _sbase_notes_dict(sbase, notes): ) -# ---------------------- +# ----------------------------------------------------------------------------- # Annotations -# ---------------------- +# ----------------------------------------------------------------------------- """ cobra annotations will be dictionaries of the form: object.annotation = { @@ -1161,6 +1168,8 @@ def _sbase_notes_dict(sbase, notes): https://www.ebi.ac.uk/miriam/main/collections The qualifiers are biomodel qualifiers https://co.mbine.org/standards/qualifiers + +In the current stage the new annotation format is not completely supported yet. """ URL_IDENTIFIERS_PATTERN = r"^http[s]{0,1}://identifiers.org/(.+)/(.+)" URL_IDENTIFIERS_PREFIX = r"https://identifiers.org" @@ -1225,7 +1234,7 @@ def _parse_annotations(sbase): tokens = uri.split('/') if len(tokens) != 5 or not tokens[2] == "identifiers.org": LOGGER.warning("%s does not conform to " - "http(s)://identifiers.org/collection/id" % uri) + "http(s)://identifiers.org/collection/id", uri) continue provider, identifier = tokens[3], tokens[4] @@ -1259,14 +1268,14 @@ def _sbase_annotations(sbase, annotation): # standardize annotations annotation_data = deepcopy(annotation) - for key, v in annotation_data.items(): - if isinstance(v, string_types): - annotation_data[key] = [("is", v)] + for key, value in annotation_data.items(): + if isinstance(value, string_types): + annotation_data[key] = [("is", value)] - for key, v in annotation_data.items(): - for idx, item in enumerate(v): + for key, value in annotation_data.items(): + for idx, item in enumerate(value): if isinstance(item, string_types): - v[idx] = ("is", item) + value[idx] = ("is", item) # set metaId meta_id = "meta_{}".format(sbase.getId()) @@ -1314,10 +1323,11 @@ def _sbase_annotations(sbase, annotation): "Setting cvterm: {}, resource: {}".format(cv, resource)) -# ----------------------------------- +# ----------------------------------------------------------------------------- # Validation -# ----------------------------------- -def validate_sbml_model(filename, use_libsbml=False, check_model=True, +# ----------------------------------------------------------------------------- +def validate_sbml_model(filename, + check_model=True, internal_consistency=True, check_units_consistency=False, check_modeling_practice=False): @@ -1327,8 +1337,6 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, ---------- filename : str The filename (or SBML string) of the SBML model to be validated. - use_libsbml : boolean {True, False} - Perform SBML validation via libsbml. This can take some time. internal_consistency: boolean {True, False} Check internal consistency. check_units_consistency: boolean {True, False} @@ -1341,6 +1349,7 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Returns ------- + (model, errors) model : :class:`~cobra.core.Model.Model` object The cobra model if the file could be read successfully or None otherwise. @@ -1350,18 +1359,14 @@ def validate_sbml_model(filename, use_libsbml=False, check_model=True, Raises ------ CobraSBMLError - If the file is not a valid SBML Level 3 file with FBC. """ # store errors errors = {key: [] for key in ("validator", "warnings", "other", "SBML errors")} - if use_libsbml: - for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", - "SBML_WARNING"]: - errors[key] = [] - def err(err_msg, group="validator"): - errors[group].append(err_msg) + for key in ["SBML_FATAL", "SBML ERROR", "SBML_SCHEMA_ERROR", + "SBML_WARNING"]: + errors[key] = [] # make sure there is exactly one model doc = _get_doc_from_filename(filename) @@ -1369,29 +1374,29 @@ def err(err_msg, group="validator"): if model is None: raise CobraSBMLError("No SBML model detected in file.") - if use_libsbml: - # set the unit checking, similar for the other settings - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, - check_units_consistency) - doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, - check_modeling_practice) - - # validate the document - if internal_consistency: - doc.checkInternalConsistency() - doc.checkConsistency() - - for k in range(doc.getNumErrors()): - e = doc.getError(k) - sev = e.getSeverity() - if sev == libsbml.LIBSBML_SEV_FATAL: - err(_error_string(e), "SBML_FATAL") - elif sev == libsbml.LIBSBML_SEV_ERROR: - err(_error_string(e), "SBML_ERROR") - elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: - err(_error_string(e), "SBML_SCHEMA_ERROR") - elif sev == libsbml.LIBSBML_SEV_WARNING: - err(_error_string(e), "SBML_WARNING") + # set checking of units & modeling practise + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_UNITS_CONSISTENCY, + check_units_consistency) + doc.setConsistencyChecks(libsbml.LIBSBML_CAT_MODELING_PRACTICE, + check_modeling_practice) + + # check internal consistency + if internal_consistency: + doc.checkInternalConsistency() + doc.checkConsistency() + + for k in range(doc.getNumErrors()): + e = doc.getError(k) + msg = _error_string(e) + sev = e.getSeverity() + if sev == libsbml.LIBSBML_SEV_FATAL: + errors["SBML_FATAL"].append(msg) + elif sev == libsbml.LIBSBML_SEV_ERROR: + errors["SBML_ERROR"].append(msg) + elif sev == libsbml.LIBSBML_SEV_SCHEMA_ERROR: + errors["SBML_SCHEMA_ERROR"].append(msg) + elif sev == libsbml.LIBSBML_SEV_WARNING: + errors["SBML_WARNING"].append(msg) # ensure can be made into model # all warnings generated while loading will be logged as errors @@ -1400,11 +1405,12 @@ def err(err_msg, group="validator"): try: model = _sbml_to_model(doc) except CobraSBMLError as e: - err(str(e), "SBML errors") + errors["SBML errors"].append(str(e)) return None, errors except Exception as e: - err(str(e), "other") + errors["other"].append(str(e)) return None, errors + errors["warnings"].extend(str(i.message) for i in warning_list) if check_model: From 5f145ce5bd08d8dfb99615d2eb7b625c3c22a88b Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 12:58:39 +0100 Subject: [PATCH 148/166] renamed namespaces --- cobra/io/sbml.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index b127d6855..298a29835 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -781,10 +781,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace is None: f_replace = {} - sbmlns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 - sbmlns.addPackageNamespace("fbc", 2) # fbc-v2 + sbml_ns = libsbml.SBMLNamespaces(3, 1) # SBML L3V1 + sbml_ns.addPackageNamespace("fbc", 2) # fbc-v2 - doc = libsbml.SBMLDocument(sbmlns) # noqa: E501 type: libsbml.SBMLDocument + doc = libsbml.SBMLDocument(sbml_ns) # noqa: E501 type: libsbml.SBMLDocument doc.setPackageRequired("fbc", False) doc.setSBOTerm(SBO_FBA_FRAMEWORK) From e496da580e919efc20adaea67a15ab94df0a70a2 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 13:15:02 +0100 Subject: [PATCH 149/166] using config.bounds consistently --- cobra/io/sbml.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 298a29835..6499d3b4c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -57,9 +57,7 @@ class CobraSBMLError(Exception): # ----------------------------------------------------------------------------- # Defaults and constants for writing SBML # ----------------------------------------------------------------------------- -config = cobra.Configuration() -LOWER_BOUND = config.lower_bound -UPPER_BOUND = config.upper_bound +config = cobra.Configuration() # for default bounds LOWER_BOUND_ID = "cobra_default_lb" UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" @@ -835,8 +833,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): min_value = min(cobra_model.reactions.list_attr("lower_bound")) max_value = max(cobra_model.reactions.list_attr("upper_bound")) else: - min_value = LOWER_BOUND - max_value = UPPER_BOUND + min_value = config.lower_bound + max_value = config.upper_bound _create_parameter(model, pid=LOWER_BOUND_ID, value=min_value, sbo=SBO_DEFAULT_FLUX_BOUND) @@ -1023,11 +1021,11 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, Id of bound parameter. """ value = getattr(reaction, bound_type) - if value == LOWER_BOUND: + if value == config.lower_bound: return LOWER_BOUND_ID elif value == 0: return ZERO_BOUND_ID - elif value == UPPER_BOUND: + elif value == config.upper_bound: return UPPER_BOUND_ID else: # new parameter From 02a0060424e42141639a26ff1287e1aee6d3be76 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 18:08:12 +0100 Subject: [PATCH 150/166] Fixing ModelHistory bug & adding tests for filehandles --- cobra/io/sbml.py | 44 +++++++++++++------- cobra/test/test_io/test_sbml.py | 74 ++++++++++++++++++++++++++++++++- 2 files changed, 103 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6499d3b4c..f114d2495 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -39,6 +39,7 @@ from six import string_types, iteritems from collections import defaultdict, namedtuple from copy import deepcopy +import datetime import libsbml import cobra @@ -792,30 +793,45 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if cobra_model.id is not None: model.setId(cobra_model.id) + model.setMetaId("meta_" + cobra_model.id) + else: + model.setMetaId("meta_model") if cobra_model.name is not None: model.setName(cobra_model.name) # Meta information (ModelHistory) if hasattr(cobra_model, "_sbml"): meta = cobra_model._sbml - history = libsbml.ModelHistory() # type: libsbml.ModelHistory - if "created" in meta: - history.setCreatedDate(meta["created"]) if "annotation" in meta: _sbase_annotations(doc, meta["annotation"]) + if "notes" in meta: _sbase_notes_dict(doc, meta["notes"]) + + history = libsbml.ModelHistory() # type: libsbml.ModelHistory + if "created" in meta and meta["created"]: + history.setCreatedDate(meta["created"]) + else: + time = datetime.datetime.now() + timestr = time.strftime('%Y-%m-%dT%H:%M:%S') + date = libsbml.Date(timestr) + _check(history.setCreatedDate(date), 'set creation date') + _check(history.setModifiedDate(date), 'set modified date') + if "creators" in meta: - for creator in meta["creators"]: - compartment = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator - if creator.get("familyName", None): - compartment.setFamilyName(creator["familyName"]) - if creator.get("givenName", None): - compartment.setFamilyName(creator["givenName"]) - if creator.get("organisation", None): - compartment.setFamilyName(creator["organisation"]) - if creator.get("email", None): - compartment.setFamilyName(creator["email"]) - history.addCreator(compartment) + for cobra_creator in meta["creators"]: + creator = libsbml.ModelCreator() # noqa: E501 type: libsbml.ModelCreator + if cobra_creator.get("familyName", None): + creator.setFamilyName(cobra_creator["familyName"]) + if cobra_creator.get("givenName", None): + creator.setGivenName(cobra_creator["givenName"]) + if cobra_creator.get("organisation", None): + creator.setOrganisation(cobra_creator["organisation"]) + if cobra_creator.get("email", None): + creator.setEmail(cobra_creator["email"]) + + _check(history.addCreator(creator), + "adding creator to ModelHistory.") + _check(model.setModelHistory(history), 'set model history') # Units if units: diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 8da2054c6..f0d66c83c 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -6,6 +6,7 @@ from __future__ import absolute_import +import os from os import unlink from os.path import join, split from pickle import load @@ -14,10 +15,11 @@ from functools import partial from warnings import warn from six import iteritems - +import tempfile import pytest from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model +from cobra import Model try: import libsbml @@ -171,3 +173,73 @@ def io_trial(request, data_directory): reread_model = request.param.read_function(test_output_filename) unlink(test_output_filename) return request.param.name, reference_model, test_model, reread_model + + +def test_filehandle(data_directory): + """Test reading and writing to file handle.""" + with open(join(data_directory, "mini_fbc2.xml"), "r") as f_in: + model1 = read_sbml_model(f_in) + assert model1 is not None + + try: + temp_dir = tempfile.mkdtemp() + sbml_path = join(temp_dir, "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model1, f_out) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + TestCobraIO.compare_models(name="filehandle", + model1=model1, model2=model2) + + finally: + os.remove(sbml_path) + os.rmdir(temp_dir) + + +def test_from_sbml_string(data_directory): + """Test reading from SBML string.""" + sbml_path = join(data_directory, "mini_fbc2.xml") + with open(sbml_path, "r") as f_in: + sbml_str = f_in.read() + model1 = read_sbml_model(sbml_str) + + model2 = read_sbml_model(sbml_path) + TestCobraIO.compare_models(name="read from string", + model1=model1, model2=model2) + + +def test_model_history(): + """Testing reading and writing of ModelHistory.""" + model = Model("test") + model._sbml = { + "creators": [{ + "familyName": "Mustermann", + "givenName": "Max", + "organisation": "Muster University", + "email": "muster@university.com", + }] + } + try: + temp_dir = tempfile.mkdtemp() + sbml_path = join(temp_dir, "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model, f_out) + + # with open(sbml_path, "r") as f_in: + # print(f_in.read()) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert "creators" in model2._sbml + assert len(model2._sbml["creators"]) is 1 + c = model2._sbml["creators"][0] + assert c["familyName"] == "Mustermann" + assert c["givenName"] == "Max" + assert c["organisation"] == "Muster University" + assert c["email"] == "muster@university.com" + finally: + os.remove(sbml_path) + os.rmdir(temp_dir) From 7597c96a51a9f0b7c5b42ceb225b3e42721db290 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 18:35:50 +0100 Subject: [PATCH 151/166] tests for SBML groups added --- cobra/test/data/e_coli_core.xml | 8293 +++++++++++++++++++++++++++++++ cobra/test/test_io/test_sbml.py | 27 + 2 files changed, 8320 insertions(+) create mode 100644 cobra/test/data/e_coli_core.xml diff --git a/cobra/test/data/e_coli_core.xml b/cobra/test/data/e_coli_core.xml new file mode 100644 index 000000000..a50651aae --- /dev/null +++ b/cobra/test/data/e_coli_core.xml @@ -0,0 +1,8293 @@ + + + + + +
+
+

+
e_coli_core - Escherichia coli str. K-12 substr. MG1655
+

+
+
+ + + + + +

Description

+
+

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in + SBML format.

+
+
The content of this model has been carefully created in a manual research effort. This file has been exported from the software + COBRApy and further processed with the + JSBML-based + ModelPolisher application.
+
This file has been produced by the + Systems Biology Research Group using + BiGG Models knowledge-base version of Feb 24, 2018, where it is currently hosted and + identified by: + e_coli_core.
+

Terms of use

+
Copyright © 2017 The Regents of the University of California.
+
+

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met: +

    +
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. +
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided + with the distribution.
    3. +
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

+

For specific licensing terms about this particular model and regulations of commercial use, see + this model in BiGG Models knowledge-base.

+
+

References

When using content from BiGG Models knowledge-base in your research works, please cite +
+
King ZA, Lu JS, Dräger A, Miller PC, Federowicz S, Lerman JA, Ebrahim A, Palsson BO, and Lewis NE. (2015). +
BiGG Models: A platform for integrating, standardizing, and sharing genome-scale models. + Nucl Acids Res. + doi:10.1093/nar/gkv1049
+
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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index f0d66c83c..79864df97 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -243,3 +243,30 @@ def test_model_history(): finally: os.remove(sbml_path) os.rmdir(temp_dir) + + +def test_groups(data_directory): + """Testing reading and writing of groups""" + sbml_path = join(data_directory, "e_coli_core.xml") + model = read_sbml_model(sbml_path) + assert model.groups is not None + assert len(model.groups) == 10 + g1 = model.groups[0] + assert len(g1.members) == 6 + + try: + temp_dir = tempfile.mkdtemp() + temp_path = join(temp_dir, "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert model2.groups is not None + assert len(model2.groups) == 10 + g1 = model2.groups[0] + assert len(g1.members) == 6 + finally: + os.remove(temp_path) + os.rmdir(temp_dir) From 23d8e8362874fd2c5936075bfd80e3e603c3a557 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 19:00:35 +0100 Subject: [PATCH 152/166] testing validation and smaller fixes --- cobra/io/sbml.py | 16 +++++++--------- cobra/test/test_io/test_sbml.py | 11 +++++++++++ 2 files changed, 18 insertions(+), 9 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f114d2495..e95d99d45 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1120,10 +1120,6 @@ def _check(value, message): # ----------------------------------------------------------------------------- # Notes # ----------------------------------------------------------------------------- -# def _parse_notes(sbase): -# return sbase.getNotesString() - - def _parse_notes_dict(sbase): """ Creates dictionary of COBRA notes. @@ -1315,8 +1311,8 @@ def _sbase_annotations(sbase, annotation): qualifier = QUALIFIER_TYPES.get(qualifier_str, None) if qualifier is None: qualifier = libsbml.BQB_IS - LOGGER.warning("Qualifier type is not supported on " - "annotation: '{}'".format(qualifier_str)) + LOGGER.error("Qualifier type is not supported on " + "annotation: '{}'".format(qualifier_str)) qualifier_type = libsbml.BIOLOGICAL_QUALIFIER if qualifier_str.startswith("bqm_"): @@ -1401,7 +1397,7 @@ def validate_sbml_model(filename, for k in range(doc.getNumErrors()): e = doc.getError(k) - msg = _error_string(e) + msg = _error_string(e, k=k) sev = e.getSeverity() if sev == libsbml.LIBSBML_SEV_FATAL: errors["SBML_FATAL"].append(msg) @@ -1449,10 +1445,12 @@ def _error_string(error, k=None): if package == '': package = 'core' - error_str = 'E{}: {} ({}, L{}, {}) \n' \ + error_str = '{}\n' \ + 'E{}: {} ({}, L{}, {})\n' \ '{}\n' \ '[{}] {}\n' \ - '{}\n'.format( + '{}'.format( + '-' * 60, k, error.getCategoryAsString(), package, error.getLine(), 'code', '-' * 60, diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 79864df97..150fa03a8 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -270,3 +270,14 @@ def test_groups(data_directory): finally: os.remove(temp_path) os.rmdir(temp_dir) + + +def test_validate(data_directory): + """Test the validation code. """ + sbml_path = join(data_directory, "mini_fbc2.xml") + with open(sbml_path, "r") as f_in: + model1, errors = validate_sbml_model(f_in, + check_modeling_practice=True) + assert model1 + assert errors + assert len(errors["SBML_WARNING"]) == 23 From 08b6396bcf4f1f3875193bdcc5e914b8df8496b4 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 5 Mar 2019 20:21:54 +0100 Subject: [PATCH 153/166] handling maximal path length on windows --- cobra/io/sbml.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index e95d99d45..630bcfaab 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -47,6 +47,8 @@ from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula +from sys import platform + class CobraSBMLError(Exception): """ SBML error class. """ @@ -222,8 +224,12 @@ def _get_doc_from_filename(filename): libsbml.SBMLDocument """ if isinstance(filename, string_types): - if os.path.exists(filename): - # path + if ("win" in platform) and (len(filename) < 260) \ + and os.path.exists(filename): + # path (win) + doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument + elif ("win" not in platform) and os.path.exists(filename): + # path other doc = libsbml.readSBMLFromFile(filename) # noqa: E501 type: libsbml.SBMLDocument else: # string representation From cdf27b73e329e12ce126f7bc438948ec09291a92 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 6 Mar 2019 16:26:50 +0100 Subject: [PATCH 154/166] Fix #811, Fix #663, Fix #804, correct handling of boundaryCondition=True --- cobra/io/sbml.py | 57 +++++---- cobra/test/data/fbc_ex1.xml | 197 ++++++++++++++++++++++++++++++++ cobra/test/data/fbc_ex2.xml | 187 ++++++++++++++++++++++++++++++ cobra/test/data/mini_cobra.xml | 6 +- cobra/test/test_io/test_sbml.py | 49 ++++++++ 5 files changed, 473 insertions(+), 23 deletions(-) create mode 100644 cobra/test/data/fbc_ex1.xml create mode 100644 cobra/test/data/fbc_ex2.xml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 630bcfaab..f4d3d0e9d 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -19,8 +19,6 @@ Annotations are read in the Object.annotation fields. Some SBML related issues are still open, please refer to the respective issue: -- fix incorrect boundary conditions (depends on decision on how to handle - boundary conditions; https://github.com/opencobra/cobrapy/issues/811) - update annotation format and support qualifiers (depends on decision for new annotation format; https://github.com/opencobra/cobrapy/issues/684) - write compartment annotations and notes (depends on updated first-class @@ -65,9 +63,14 @@ class CobraSBMLError(Exception): UPPER_BOUND_ID = "cobra_default_ub" ZERO_BOUND_ID = "cobra_0_bound" +BOUND_MINUS_INF = "minus_inf" +BOUND_PLUS_INF = "plus_inf" + + SBO_FBA_FRAMEWORK = "SBO:0000624" SBO_DEFAULT_FLUX_BOUND = "SBO:0000626" SBO_FLUX_BOUND = "SBO:0000625" +SBO_EXCHANGE_REACTION = "SBO:0000627" LONG_SHORT_DIRECTION = {'maximize': 'max', 'minimize': 'min'} SHORT_LONG_DIRECTION = {'min': 'minimize', 'max': 'maximize'} @@ -353,8 +356,8 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): for c in model.getListOfCompartments()} # Species - boundary_ids = set() metabolites = [] + boundary_metabolites = [] for specie in model.getListOfSpecies(): # type: libsbml.Species sid = _check_required(specie, specie.getId(), "id") if f_replace and F_SPECIE in f_replace: @@ -393,17 +396,32 @@ def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): "instead: %s", specie) met.formula = met.notes['FORMULA'] - # Detect boundary metabolites - In case they have been mistakenly - # added. They should not actually appear in a model - # FIXME: This is incorrect behavior - # (https://github.com/opencobra/cobrapy/issues/811) + # Detect boundary metabolites if specie.getBoundaryCondition() is True: - boundary_ids.add(specie.getId()) + boundary_metabolites.append(met) metabolites.append(met) cobra_model.add_metabolites(metabolites) + # Add exchange reactions for boundary metabolites + ex_reactions = [] + for met in boundary_metabolites: + ex_rid = "EX_{}".format(met.id) + ex_reaction = Reaction(ex_rid) + ex_reaction.name = ex_rid + ex_reaction.annotation = { + 'sbo': SBO_EXCHANGE_REACTION + } + ex_reaction.lower_bound = -float("Inf") + ex_reaction.upper_bound = float("Inf") + LOGGER.warning("Adding exchange reaction %s for boundary metabolite: " + "%s" % (ex_reaction.id, met.id)) + # species is reactant + ex_reaction.add_metabolites({met: -1}) + ex_reactions.append(ex_reaction) + cobra_model.add_reactions(ex_reactions) + # Genes if model_fbc: for gp in model_fbc.getListOfGeneProducts(): # noqa: E501 type: libsbml.GeneProduct @@ -544,18 +562,9 @@ def process_association(ass): _check_required(sref, sref.getStoichiometry(), "stoichiometry")) - # needs to have keys of metabolite objects, not ids + # convert to metabolite objects object_stoichiometry = {} for met_id in stoichiometry: - - # FIXME: This is incorrect behavior, boundary species must be - # created and additional exchange reaction must be added. - # (https://github.com/opencobra/cobrapy/issues/811) - if met_id in boundary_ids: - LOGGER.warning("Boundary metabolite '%s' used in reaction '%s' " - "is ignored" % (met_id, cobra_reaction.getId())) - continue - metabolite = cobra_model.metabolites.get_by_id(met_id) object_stoichiometry[metabolite] = stoichiometry[met_id] cobra_reaction.add_metabolites(object_stoichiometry) @@ -864,6 +873,10 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): value=max_value, sbo=SBO_DEFAULT_FLUX_BOUND) _create_parameter(model, pid=ZERO_BOUND_ID, value=0, sbo=SBO_DEFAULT_FLUX_BOUND) + _create_parameter(model, pid=BOUND_MINUS_INF, + value=-float("Inf"), sbo=SBO_FLUX_BOUND) + _create_parameter(model, pid=BOUND_PLUS_INF, + value=float("Inf"), sbo=SBO_FLUX_BOUND) # Compartments # FIXME: use first class compartment model (and write notes and annotations) @@ -885,8 +898,8 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): if f_replace and F_SPECIE_REV in f_replace: mid = f_replace[F_SPECIE_REV](mid) specie.setId(mid) - specie.setConstant(True) - specie.setBoundaryCondition(True) + specie.setConstant(False) + specie.setBoundaryCondition(False) specie.setHasOnlySubstanceUnits(False) specie.setName(metabolite.name) specie.setCompartment(metabolite.compartment) @@ -1049,6 +1062,10 @@ def _create_bound(model, reaction, bound_type, f_replace, units=None, return ZERO_BOUND_ID elif value == config.upper_bound: return UPPER_BOUND_ID + elif value == -float("Inf"): + return BOUND_MINUS_INF + elif value == float("Inf"): + return BOUND_PLUS_INF else: # new parameter rid = reaction.id diff --git a/cobra/test/data/fbc_ex1.xml b/cobra/test/data/fbc_ex1.xml new file mode 100644 index 000000000..539e3bf94 --- /dev/null +++ b/cobra/test/data/fbc_ex1.xml @@ -0,0 +1,197 @@ + + + + + + + + + + + Koenig + Matthias + + koenigmx@hu-berlin.de + + Humboldt-University Berlin, Institute for Theoretical Biology + + + + + + 2019-03-06T14:40:55Z + + + 2019-03-06T14:40:55Z + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/data/fbc_ex2.xml b/cobra/test/data/fbc_ex2.xml new file mode 100644 index 000000000..36f0461c4 --- /dev/null +++ b/cobra/test/data/fbc_ex2.xml @@ -0,0 +1,187 @@ + + + + + + + + + + + Koenig + Matthias + + koenigmx@hu-berlin.de + + Humboldt-University Berlin, Institute for Theoretical Biology + + + + + + 2019-03-06T14:40:55Z + + + 2019-03-06T14:40:55Z + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/data/mini_cobra.xml b/cobra/test/data/mini_cobra.xml index 91a80a707..6270767d7 100644 --- a/cobra/test/data/mini_cobra.xml +++ b/cobra/test/data/mini_cobra.xml @@ -176,21 +176,21 @@ - +

FORMULA: C6H12O6

 - +

FORMULA: H

 - +

FORMULA: C3H5O3

diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 150fa03a8..d2cf56d23 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -146,6 +146,7 @@ def test_write_1(self, io_trial): name, _, test_model, reread_model = io_trial if name in ['fbc1', 'raven-mat']: pytest.xfail('not supported') + self.compare_models(name, test_model, reread_model) def test_write_2(self, io_trial): @@ -281,3 +282,51 @@ def test_validate(data_directory): assert model1 assert errors assert len(errors["SBML_WARNING"]) == 23 + + +def test_infinity_bounds(data_directory): + """Test infinity bound example. """ + sbml_path = join(data_directory, "fbc_ex1.xml") + model = read_sbml_model(sbml_path) + + # check that simulation works + solution = model.optimize() + + # check that values are set + r = model.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + try: + temp_dir = tempfile.mkdtemp() + temp_path = join(temp_dir, "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + finally: + os.remove(temp_path) + os.rmdir(temp_dir) + + +def test_boundary_conditions(data_directory): + """Test infinity bound example. """ + sbml_path1 = join(data_directory, "fbc_ex1.xml") + model1 = read_sbml_model(sbml_path1) + sol1 = model1.optimize() + + # model with species boundaryCondition==True + sbml_path2 = join(data_directory, "fbc_ex2.xml") + model2 = read_sbml_model(sbml_path2) + sol2 = model2.optimize() + + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") + + assert sol1.objective_value == sol2.objective_value From d3d803338633c71874f2831a2a0cb1aaec747d61 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 11 Mar 2019 18:16:30 +0100 Subject: [PATCH 155/166] using tmp_path fixture --- cobra/test/test_io/test_sbml.py | 123 ++++++++++++-------------------- 1 file changed, 47 insertions(+), 76 deletions(-) diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index d2cf56d23..767fbee4b 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -5,17 +5,12 @@ from __future__ import absolute_import - -import os from os import unlink from os.path import join, split from pickle import load from tempfile import gettempdir from collections import namedtuple -from functools import partial -from warnings import warn -from six import iteritems -import tempfile + import pytest from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model @@ -176,27 +171,21 @@ def io_trial(request, data_directory): return request.param.name, reference_model, test_model, reread_model -def test_filehandle(data_directory): +def test_filehandle(data_directory, tmp_path): """Test reading and writing to file handle.""" with open(join(data_directory, "mini_fbc2.xml"), "r") as f_in: model1 = read_sbml_model(f_in) assert model1 is not None - try: - temp_dir = tempfile.mkdtemp() - sbml_path = join(temp_dir, "test.xml") - with open(sbml_path, "w") as f_out: - write_sbml_model(model1, f_out) - - with open(sbml_path, "r") as f_in: - model2 = read_sbml_model(f_in) + sbml_path = join(str(tmp_path), "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model1, f_out) - TestCobraIO.compare_models(name="filehandle", - model1=model1, model2=model2) + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) - finally: - os.remove(sbml_path) - os.rmdir(temp_dir) + TestCobraIO.compare_models(name="filehandle", + model1=model1, model2=model2) def test_from_sbml_string(data_directory): @@ -211,7 +200,7 @@ def test_from_sbml_string(data_directory): model1=model1, model2=model2) -def test_model_history(): +def test_model_history(tmp_path): """Testing reading and writing of ModelHistory.""" model = Model("test") model._sbml = { @@ -222,31 +211,24 @@ def test_model_history(): "email": "muster@university.com", }] } - try: - temp_dir = tempfile.mkdtemp() - sbml_path = join(temp_dir, "test.xml") - with open(sbml_path, "w") as f_out: - write_sbml_model(model, f_out) - - # with open(sbml_path, "r") as f_in: - # print(f_in.read()) - - with open(sbml_path, "r") as f_in: - model2 = read_sbml_model(f_in) - - assert "creators" in model2._sbml - assert len(model2._sbml["creators"]) is 1 - c = model2._sbml["creators"][0] - assert c["familyName"] == "Mustermann" - assert c["givenName"] == "Max" - assert c["organisation"] == "Muster University" - assert c["email"] == "muster@university.com" - finally: - os.remove(sbml_path) - os.rmdir(temp_dir) - - -def test_groups(data_directory): + + sbml_path = join(str(tmp_path), "test.xml") + with open(sbml_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(sbml_path, "r") as f_in: + model2 = read_sbml_model(f_in) + + assert "creators" in model2._sbml + assert len(model2._sbml["creators"]) is 1 + c = model2._sbml["creators"][0] + assert c["familyName"] == "Mustermann" + assert c["givenName"] == "Max" + assert c["organisation"] == "Muster University" + assert c["email"] == "muster@university.com" + + +def test_groups(data_directory, tmp_path): """Testing reading and writing of groups""" sbml_path = join(data_directory, "e_coli_core.xml") model = read_sbml_model(sbml_path) @@ -255,22 +237,17 @@ def test_groups(data_directory): g1 = model.groups[0] assert len(g1.members) == 6 - try: - temp_dir = tempfile.mkdtemp() - temp_path = join(temp_dir, "test.xml") - with open(temp_path, "w") as f_out: - write_sbml_model(model, f_out) + temp_path = join(str(tmp_path), "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) - with open(temp_path, "r") as f_in: - model2 = read_sbml_model(f_in) + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) - assert model2.groups is not None - assert len(model2.groups) == 10 - g1 = model2.groups[0] - assert len(g1.members) == 6 - finally: - os.remove(temp_path) - os.rmdir(temp_dir) + assert model2.groups is not None + assert len(model2.groups) == 10 + g1 = model2.groups[0] + assert len(g1.members) == 6 def test_validate(data_directory): @@ -284,7 +261,7 @@ def test_validate(data_directory): assert len(errors["SBML_WARNING"]) == 23 -def test_infinity_bounds(data_directory): +def test_infinity_bounds(data_directory, tmp_path): """Test infinity bound example. """ sbml_path = join(data_directory, "fbc_ex1.xml") model = read_sbml_model(sbml_path) @@ -297,21 +274,15 @@ def test_infinity_bounds(data_directory): assert r.lower_bound == -float("Inf") assert r.upper_bound == float("Inf") - try: - temp_dir = tempfile.mkdtemp() - temp_path = join(temp_dir, "test.xml") - with open(temp_path, "w") as f_out: - write_sbml_model(model, f_out) - - with open(temp_path, "r") as f_in: - model2 = read_sbml_model(f_in) - r = model2.reactions.get_by_id("EX_X") - assert r.lower_bound == -float("Inf") - assert r.upper_bound == float("Inf") - - finally: - os.remove(temp_path) - os.rmdir(temp_dir) + temp_path = join(str(tmp_path), "test.xml") + with open(temp_path, "w") as f_out: + write_sbml_model(model, f_out) + + with open(temp_path, "r") as f_in: + model2 = read_sbml_model(f_in) + r = model2.reactions.get_by_id("EX_X") + assert r.lower_bound == -float("Inf") + assert r.upper_bound == float("Inf") def test_boundary_conditions(data_directory): From 39ddfebb355f4df622220e45964b013ec1432798 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:29:34 +0100 Subject: [PATCH 156/166] more pep8 nonsense, linelimit back to 79 in devel --- cobra/core/group.py | 29 +++++++++++++++-------------- cobra/io/__init__.py | 3 ++- cobra/io/sbml.py | 24 +++++++++++++----------- 3 files changed, 30 insertions(+), 26 deletions(-) diff --git a/cobra/core/group.py b/cobra/core/group.py index 1e9a6d1a9..914e151b8 100644 --- a/cobra/core/group.py +++ b/cobra/core/group.py @@ -15,8 +15,9 @@ class Group(Object): """ Manage groups via this implementation of the SBML group specification. - `Group` is a class for holding information regarding a pathways, subsystems, - or other custom groupings of objects within a cobra.Model object. + `Group` is a class for holding information regarding a pathways, + subsystems, or other custom groupings of objects within a cobra.Model + object. Parameters ---------- @@ -28,18 +29,18 @@ class Group(Object): A list object containing references to cobra.Model-associated objects that belong to the group. kind : {"collection", "classification", "partonomy"}, optional - The kind of group, as specified for the Groups feature in the SBML level - 3 package specification. Can be any of "classification", "partonomy", or - "collection". The default is "collection". Please consult the SBML level - 3 package specification to ensure you are using the proper value for - kind. In short, members of a "classification" group should have an - "is-a" relationship to the group (e.g. member is-a polar compound, or - member is-a transporter). Members of a "partonomy" group should have a - "part-of" relationship (e.g. member is part-of glycolysis). Members of a - "collection" group do not have an implied relationship between the - members, so use this value for kind when in doubt (e.g. member is a - gap-filled reaction, or member is involved in a disease phenotype). - + The kind of group, as specified for the Groups feature in the SBML + level 3 package specification. Can be any of "classification", + "partonomy", or "collection". The default is "collection". + Please consult the SBML level 3 package specification to ensure you + are using the proper value for kind. In short, members of a + "classification" group should have an "is-a" relationship to the group + (e.g. member is-a polar compound, or member is-a transporter). + Members of a "partonomy" group should have a "part-of" relationship + (e.g. member is part-of glycolysis). Members of a "collection" group + do not have an implied relationship between the members, so use this + value for kind when in doubt (e.g. member is a gap-filled reaction, + or member is involved in a disease phenotype). """ KIND_TYPES = ("collection", "classification", "partonomy") diff --git a/cobra/io/__init__.py b/cobra/io/__init__.py index 0837635ce..ca889ceda 100644 --- a/cobra/io/__init__.py +++ b/cobra/io/__init__.py @@ -5,5 +5,6 @@ from cobra.io.dict import model_from_dict, model_to_dict from cobra.io.json import from_json, load_json_model, save_json_model, to_json from cobra.io.mat import load_matlab_model, save_matlab_model -from cobra.io.sbml import read_sbml_model, write_sbml_model, validate_sbml_model +from cobra.io.sbml import read_sbml_model, write_sbml_model, \ + validate_sbml_model from cobra.io.yaml import from_yaml, load_yaml_model, save_yaml_model, to_yaml diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index f4d3d0e9d..302023a50 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -206,8 +206,8 @@ def read_sbml_model(filename, number=float, f_replace=F_REPLACE, **kwargs): except Exception: LOGGER.error(traceback.print_exc()) raise CobraSBMLError( - "Something went wrong reading the SBML model. Most likely the SBML " - "model is not valid. Please check that your model is valid using " + "Something went wrong reading the SBML model. Most likely the SBML" + " model is not valid. Please check that your model is valid using " "the `cobra.io.sbml.validate_sbml_model` function or via the " "online validator at http://sbml.org/validator .\n" "\t`(model, errors) = validate_sbml_model(filename)`" @@ -248,8 +248,8 @@ def _get_doc_from_filename(filename): # file handle doc = libsbml.readSBMLFromString(filename.read()) # noqa: E501 type: libsbml.SBMLDocument else: - raise CobraSBMLError("Input type '%s' for 'filename' is not supported. " - "Provide a path, SBML str, " + raise CobraSBMLError("Input type '%s' for 'filename' is not supported." + " Provide a path, SBML str, " "or file handle.", type(filename)) return doc @@ -587,11 +587,13 @@ def process_association(ass): gpr = '' if len(gpr) > 0: - LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION in" - "the notes element is " - "discouraged, use fbc:gpr instead: %s", reaction) + LOGGER.warning("Use of GENE ASSOCIATION or GENE_ASSOCIATION " + "in the notes element is discouraged, use " + "fbc:gpr instead: %s", reaction) if f_replace and F_GENE in f_replace: - gpr = " ".join(f_replace[F_GENE](t) for t in gpr.split(' ')) + gpr = " ".join( + f_replace[F_GENE](t) for t in gpr.split(' ') + ) # remove outside parenthesis, if any if gpr.startswith("(") and gpr.endswith(")"): @@ -879,7 +881,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): value=float("Inf"), sbo=SBO_FLUX_BOUND) # Compartments - # FIXME: use first class compartment model (and write notes and annotations) + # FIXME: use first class compartment model (and write notes & annotations) # (https://github.com/opencobra/cobrapy/issues/811) for cid, name in iteritems(cobra_model.compartments): compartment = model.createCompartment() # type: libsbml.Compartment @@ -949,7 +951,7 @@ def _model_to_sbml(cobra_model, f_replace=None, units=True): _sbase_notes_dict(reaction, cobra_reaction.notes) # stoichiometry - for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): + for metabolite, stoichiometry in iteritems(cobra_reaction._metabolites): # noqa: E501 sid = metabolite.id if f_replace and F_SPECIE_REV in f_replace: sid = f_replace[F_SPECIE_REV](sid) @@ -1134,7 +1136,7 @@ def _check(value, message): return else: LOGGER.error('Error encountered trying to <' + message + '>.') - LOGGER.error('LibSBML returned error code {}: {}'.format(str(value), + LOGGER.error('LibSBML error code {}: {}'.format(str(value), libsbml.OperationReturnValue_toString(value).strip())) else: return From 3e93b62f2afb6511a5add342fd72aa4f301faaa9 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:52:47 +0100 Subject: [PATCH 157/166] fixing order of imports for isort --- cobra/io/sbml.py | 17 +++++++++-------- cobra/test/test_io/test_sbml.py | 11 ++++------- 2 files changed, 13 insertions(+), 15 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 302023a50..16875ab34 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -29,23 +29,24 @@ from __future__ import absolute_import +import datetime +import logging import os import re import traceback -import logging -from warnings import catch_warnings, simplefilter -from six import string_types, iteritems + from collections import defaultdict, namedtuple from copy import deepcopy -import datetime -import libsbml +from sys import platform +from warnings import catch_warnings, simplefilter +from six import string_types, iteritems import cobra +import libsbml + from cobra.core import Gene, Metabolite, Model, Reaction, Group -from cobra.util.solver import set_objective, linear_reaction_coefficients from cobra.manipulation.validate import check_metabolite_compartment_formula - -from sys import platform +from cobra.util.solver import set_objective, linear_reaction_coefficients class CobraSBMLError(Exception): diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 767fbee4b..22f7fdc30 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -5,21 +5,18 @@ from __future__ import absolute_import +from collections import namedtuple from os import unlink from os.path import join, split from pickle import load from tempfile import gettempdir -from collections import namedtuple - import pytest -from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model + from cobra import Model +from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model -try: - import libsbml -except ImportError: - libsbml = None +import libsbml try: import jsonschema From f9861877ac4fe60a7573ebb3d15a2efbe956497c Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 08:57:18 +0100 Subject: [PATCH 158/166] fixing imports for isort --- cobra/core/model.py | 13 ++++++------- cobra/test/test_core/test_model.py | 2 +- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/cobra/core/model.py b/cobra/core/model.py index 19df7ca09..feacbb7dd 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -14,23 +14,22 @@ from six import iteritems, string_types from cobra.core.configuration import Configuration -from cobra.exceptions import SolverNotFound from cobra.core.dictlist import DictList -from cobra.core.object import Object -from cobra.core.reaction import Reaction -from cobra.core.metabolite import Metabolite from cobra.core.gene import Gene from cobra.core.group import Group +from cobra.core.metabolite import Metabolite +from cobra.core.object import Object +from cobra.core.reaction import Reaction + from cobra.core.solution import get_solution from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) from cobra.util.context import HistoryManager, get_context, resettable from cobra.util.solver import ( - interface_to_str, set_objective, solvers, - add_cons_vars_to_problem, remove_cons_vars_from_problem, assert_optimal) + add_cons_vars_to_problem, assert_optimal, interface_to_str, + remove_cons_vars_from_problem, set_objective, solvers) from cobra.util.util import AutoVivification, format_long_string -from cobra.medium import find_boundary_types LOGGER = logging.getLogger(__name__) CONFIGURATION = Configuration() diff --git a/cobra/test/test_core/test_model.py b/cobra/test/test_core/test_model.py index 1f798fa5b..9d95f425a 100644 --- a/cobra/test/test_core/test_model.py +++ b/cobra/test/test_core/test_model.py @@ -15,7 +15,7 @@ from optlang.symbolics import Zero import cobra.util.solver as su -from cobra.core import Metabolite, Model, Reaction, Group +from cobra.core import Group, Metabolite, Model, Reaction from cobra.exceptions import OptimizationError from cobra.util.solver import SolverNotFound, set_objective, solvers From 983a7cd565d00589f4a919a51b620bec659b76df Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 09:14:26 +0100 Subject: [PATCH 159/166] fixing unnecessary newline --- tox.ini | 1 - 1 file changed, 1 deletion(-) diff --git a/tox.ini b/tox.ini index 7aadb1739..fcac87fec 100644 --- a/tox.ini +++ b/tox.ini @@ -70,4 +70,3 @@ known_third_party = max-line-length = 80 exclude = __init__.py - From 0efc28288d5d2fec6804254d41746a182eb68fab Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 10:50:32 +0100 Subject: [PATCH 160/166] changes for isort --- cobra/core/model.py | 1 - cobra/io/sbml.py | 7 ++----- cobra/test/test_io/test_sbml.py | 4 ---- 3 files changed, 2 insertions(+), 10 deletions(-) diff --git a/cobra/core/model.py b/cobra/core/model.py index feacbb7dd..0738a34f3 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -20,7 +20,6 @@ from cobra.core.metabolite import Metabolite from cobra.core.object import Object from cobra.core.reaction import Reaction - from cobra.core.solution import get_solution from cobra.exceptions import SolverNotFound from cobra.medium import ( diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 16875ab34..b87ef6c39 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -34,19 +34,16 @@ import os import re import traceback - from collections import defaultdict, namedtuple from copy import deepcopy - from sys import platform from warnings import catch_warnings, simplefilter from six import string_types, iteritems import cobra import libsbml - -from cobra.core import Gene, Metabolite, Model, Reaction, Group +from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.manipulation.validate import check_metabolite_compartment_formula -from cobra.util.solver import set_objective, linear_reaction_coefficients +from cobra.util.solver import linear_reaction_coefficients, set_objective class CobraSBMLError(Exception): diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 22f7fdc30..00a8ccdbb 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -10,14 +10,10 @@ from os.path import join, split from pickle import load from tempfile import gettempdir - import pytest - from cobra import Model from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model -import libsbml - try: import jsonschema except ImportError: From 8f422918962c827fa8aa239ac51d6eb8fb7b8e17 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 11:45:25 +0100 Subject: [PATCH 161/166] more isort nonsense --- cobra/io/sbml.py | 4 +++- cobra/test/test_io/test_sbml.py | 4 +++- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index b87ef6c39..dfb7168c8 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -38,7 +38,9 @@ from copy import deepcopy from sys import platform from warnings import catch_warnings, simplefilter -from six import string_types, iteritems + +from six import iteritems, string_types + import cobra import libsbml from cobra.core import Gene, Group, Metabolite, Model, Reaction diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 00a8ccdbb..462746767 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -10,9 +10,11 @@ from os.path import join, split from pickle import load from tempfile import gettempdir + import pytest + from cobra import Model -from cobra.io import read_sbml_model, write_sbml_model, validate_sbml_model +from cobra.io import read_sbml_model, validate_sbml_model, write_sbml_model try: import jsonschema From 4b5a275e285fb267d77e9dc5d3aef344cb43b58c Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Tue, 12 Mar 2019 12:03:56 +0100 Subject: [PATCH 162/166] more isort nonsense --- cobra/core/model.py | 1 + cobra/test/test_io/test_sbml.py | 1 + 2 files changed, 2 insertions(+) diff --git a/cobra/core/model.py b/cobra/core/model.py index 0738a34f3..0ffb5918f 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -30,6 +30,7 @@ remove_cons_vars_from_problem, set_objective, solvers) from cobra.util.util import AutoVivification, format_long_string + LOGGER = logging.getLogger(__name__) CONFIGURATION = Configuration() diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 462746767..a8e6a2010 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -16,6 +16,7 @@ from cobra import Model from cobra.io import read_sbml_model, validate_sbml_model, write_sbml_model + try: import jsonschema except ImportError: From f8c8616def87eab13239982034ef48d9b680ecec Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 13 Mar 2019 10:06:09 +0100 Subject: [PATCH 163/166] some testing lxml --- cobra/io/sbml.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index dfb7168c8..a086d88b8 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -48,6 +48,16 @@ from cobra.util.solver import linear_reaction_coefficients, set_objective +try: + from lxml.etree import ( + parse, Element, SubElement, ElementTree, register_namespace, + ParseError, XPath) + + _with_lxml = True +except ImportError: + pass + + class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -255,7 +265,8 @@ def _get_doc_from_filename(filename): return doc -def _sbml_to_model(doc, number=float, f_replace=None, **kwargs): +def _sbml_to_model(doc, number=float, f_replace=None, skip_annotations=False, + **kwargs): """Creates cobra model from SBMLDocument. Parameters From 97b29725571a4d47819bb05d691d24309f71204f Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Wed, 13 Mar 2019 11:49:07 +0100 Subject: [PATCH 164/166] major speedup groups parsing via hashmaps --- cobra/io/sbml.py | 32 ++++++++++++++++++++------------ 1 file changed, 20 insertions(+), 12 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index a086d88b8..5d710838c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -48,16 +48,6 @@ from cobra.util.solver import linear_reaction_coefficients, set_objective -try: - from lxml.etree import ( - parse, Element, SubElement, ElementTree, register_namespace, - ParseError, XPath) - - _with_lxml = True -except ImportError: - pass - - class CobraSBMLError(Exception): """ SBML error class. """ pass @@ -683,6 +673,21 @@ def process_association(ass): model_groups = model.getPlugin("groups") # type: libsbml.GroupsModelPlugin groups = [] if model_groups: + # calculate hashmaps to lookup objects in O(1) + sid_map = {} + metaid_map = {} + for obj_list in [model.getListOfCompartments(), + model.getListOfSpecies(), + model.getListOfReactions(), + model_groups.getListOfGroups()]: + + for sbase in obj_list: # type: libsbml.SBase + if sbase.isSetId(): + sid_map[sbase.getId()] = sbase + if sbase.isSetMetaId(): + metaid_map[sbase.getMetaId()] = sbase + + # create groups for group in model_groups.getListOfGroups(): # type: libsbml.Group cobra_group = Group(group.getId()) cobra_group.name = group.getName() @@ -694,13 +699,16 @@ def process_association(ass): cobra_members = [] for member in group.getListOfMembers(): # type: libsbml.Member if member.isSetIdRef(): - obj = doc.getElementBySId(member.getIdRef()) + obj = sid_map[member.getIdRef()] + # obj = doc.getElementBySId(member.getIdRef()) elif member.isSetMetaIdRef(): - obj = doc.getElementByMetaId(member.getMetaIdRef()) + obj = metaid_map[member.getMetaIdRef()] + # obj = doc.getElementByMetaId(member.getMetaIdRef()) typecode = obj.getTypeCode() obj_id = obj.getId() + # id replacements cobra_member = None if typecode == libsbml.SBML_SPECIES: if f_replace and F_SPECIE in f_replace: From 327b9872ca831be4d22ca8ffc23b581aa2fb3bba Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 15 Mar 2019 15:26:15 +0100 Subject: [PATCH 165/166] bugfix of missing bounds in fbc, and better missing bounds reporting --- cobra/io/sbml.py | 59 +++++++++++++++++++++++++++++------------------- 1 file changed, 36 insertions(+), 23 deletions(-) diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 5d710838c..885289b0d 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -487,6 +487,7 @@ def process_association(ass): return gid # Reactions + missing_bounds = False reactions = [] for reaction in model.getListOfReactions(): # type: libsbml.Reaction rid = _check_required(reaction, reaction.getId(), "id") @@ -498,27 +499,29 @@ def process_association(ass): cobra_reaction.notes = _parse_notes_dict(reaction) # set bounds + p_ub, p_lb = None, None r_fbc = reaction.getPlugin("fbc") # type: libsbml.FbcReactionPlugin if r_fbc: # bounds in fbc - lb_id = _check_required(r_fbc, r_fbc.getLowerFluxBound(), - "lowerFluxBound") - ub_id = _check_required(r_fbc, r_fbc.getUpperFluxBound(), - "upperFluxBound") - p_lb = model.getParameter(lb_id) # type: libsbml.Parameter - p_ub = model.getParameter(ub_id) # type: libsbml.Parameter - - if p_lb.getConstant() and (p_lb.getValue() is not None): - cobra_reaction.lower_bound = p_lb.getValue() - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction: %s" % (p_lb, reaction)) - - if p_ub.getConstant() and (p_ub.getValue() is not None): - cobra_reaction.upper_bound = p_ub.getValue() - else: - raise CobraSBMLError("No constant bound '%s' for " - "reaction: %s" % (p_ub, reaction)) + lb_id = r_fbc.getLowerFluxBound() + if lb_id: + p_lb = model.getParameter(lb_id) # type: libsbml.Parameter + if p_lb and p_lb.getConstant() and \ + (p_lb.getValue() is not None): + cobra_reaction.lower_bound = p_lb.getValue() + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction: %s" % (p_lb, reaction)) + + ub_id = r_fbc.getUpperFluxBound() + if ub_id: + p_ub = model.getParameter(ub_id) # type: libsbml.Parameter + if p_ub and p_ub.getConstant() and \ + (p_ub.getValue() is not None): + cobra_reaction.upper_bound = p_ub.getValue() + else: + raise CobraSBMLError("No constant bound '%s' for " + "reaction: %s" % (p_ub, reaction)) elif reaction.isSetKineticLaw(): # some legacy models encode bounds in kinetic laws @@ -540,9 +543,16 @@ def process_association(ass): "KineticLaw is discouraged, " "use fbc:fluxBounds instead: %s", reaction) - else: - raise CobraSBMLError("No flux bounds on reaction: %s", reaction) + if p_lb is None: + LOGGER.error("Missing lower flux bound for reaction: " + "%s", reaction) + missing_bounds = True + if p_ub is None: + LOGGER.error("Missing upper flux bound for reaction: " + "%s", reaction) + missing_bounds = True + # add reaction reactions.append(cobra_reaction) # parse equation @@ -603,6 +613,8 @@ def process_association(ass): cobra_reaction.gene_reaction_rule = gpr cobra_model.add_reactions(reactions) + if missing_bounds: + raise CobraSBMLError("Missing flux bounds on reactions.") # Objective obj_direction = "max" @@ -1124,12 +1136,13 @@ def _check_required(sbase, value, attribute): ------- attribute value (or value if already set) """ - if value is None: + + if not value: msg = "required attribute '%s' not found in '%s'" % \ (attribute, sbase) - if sbase.getId() is not None: + if hasattr(sbase, "getId") and sbase.getId(): msg += " with id '%s'" % sbase.getId() - elif sbase.getName() is not None: + elif hasattr(sbase, "getName") and sbase.getName(): msg += " with name '%s'" % sbase.getName() raise CobraSBMLError(msg) return value From 24c2b9a11ae0094ea4af0e6405124dabc8b3b223 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Fri, 15 Mar 2019 17:42:01 +0100 Subject: [PATCH 166/166] bugfix for sbo checks --- cobra/medium/boundary_types.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cobra/medium/boundary_types.py b/cobra/medium/boundary_types.py index 2cc3249bb..3535c1219 100644 --- a/cobra/medium/boundary_types.py +++ b/cobra/medium/boundary_types.py @@ -102,7 +102,11 @@ def is_boundary_type(reaction, boundary_type, external_compartment): on a heuristic. """ # Check if the reaction has an annotation. Annotations dominate everything. - sbo_term = reaction.annotation.get("sbo", "").upper() + sbo_term = reaction.annotation.get("sbo", "") + if isinstance(sbo_term, list): + sbo_term = sbo_term[0] + sbo_term = sbo_term.upper() + if sbo_term == sbo_terms[boundary_type]: return True if sbo_term in [sbo_terms[k] for k in sbo_terms if k != boundary_type]: