From 18398146e60fa2855c1d1ed31a3897ce0acac0c2 Mon Sep 17 00:00:00 2001 From: luisas Date: Thu, 5 Dec 2024 16:47:46 +0100 Subject: [PATCH 01/61] up --- .params_2024-12-02_11-11-58.json | 50 +++++++ assets/samplesheet.csv | 3 + assets/toolsheet.csv | 2 + bin/pdbs_to_fasta.py | 35 +++++ conf/test_pdb.config | 13 +- modules.json | 131 +++++++++++++----- modules/local/add_pdbheader.nf | 22 +++ modules/local/custom_pdbtofasta.nf | 42 ++++++ .../nf-core/fastavalidator/environment.yml | 7 + modules/nf-core/fastavalidator/main.nf | 62 +++++++++ modules/nf-core/fastavalidator/meta.yml | 61 ++++++++ .../nf-core/fastavalidator/tests/main.nf.test | 60 ++++++++ .../fastavalidator/tests/main.nf.test.snap | 76 ++++++++++ modules/nf-core/fastavalidator/tests/tags.yml | 2 + modules/nf-core/foldmason/easymsa/main.nf | 13 +- modules/nf-core/foldmason/easymsa/meta.yml | 9 ++ .../foldmason/easymsa/tests/main.nf.test | 89 +++++++----- .../foldmason/easymsa/tests/main.nf.test.snap | 83 +++++++++-- nextflow.config | 3 + nextflow_schema.json | 6 + subworkflows/local/align.nf | 40 +++++- subworkflows/local/compute_trees.nf | 35 ++++- subworkflows/local/preprocess_optionaldata.nf | 26 ++++ test.csv | 3 + test_merged.csv | 1 + test_merging.groovy | 129 +++++++++++++++++ udo systemctl enable docker | 21 +++ workflows/multiplesequencealign.nf | 21 ++- 28 files changed, 944 insertions(+), 101 deletions(-) create mode 100644 .params_2024-12-02_11-11-58.json create mode 100644 assets/samplesheet.csv create mode 100644 assets/toolsheet.csv create mode 100755 bin/pdbs_to_fasta.py create mode 100644 modules/local/add_pdbheader.nf create mode 100644 modules/local/custom_pdbtofasta.nf create mode 100644 modules/nf-core/fastavalidator/environment.yml create mode 100644 modules/nf-core/fastavalidator/main.nf create mode 100644 modules/nf-core/fastavalidator/meta.yml create mode 100644 modules/nf-core/fastavalidator/tests/main.nf.test create mode 100644 modules/nf-core/fastavalidator/tests/main.nf.test.snap create mode 100644 modules/nf-core/fastavalidator/tests/tags.yml create mode 100644 subworkflows/local/preprocess_optionaldata.nf create mode 100644 test.csv create mode 100644 test_merged.csv create mode 100644 test_merging.groovy create mode 100644 udo systemctl enable docker diff --git a/.params_2024-12-02_11-11-58.json b/.params_2024-12-02_11-11-58.json new file mode 100644 index 00000000..538e9479 --- /dev/null +++ b/.params_2024-12-02_11-11-58.json @@ -0,0 +1,50 @@ +{ + "input": "https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/samplesheet/v1.0/samplesheet_test_af2.csv", + "tools": "https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/toolsheet/v1.0/toolsheet_small.csv", + "templates_suffix": ".pdb", + "optional_data_dir": null, + "build_consensus": true, + "skip_stats": false, + "calc_sim": true, + "calc_seq_stats": true, + "extract_plddt": true, + "skip_eval": false, + "calc_sp": true, + "calc_tc": true, + "calc_irmsd": true, + "calc_gaps": true, + "calc_tcs": true, + "skip_compression": false, + "multiqc_config": null, + "multiqc_title": null, + "multiqc_logo": null, + "max_multiqc_email_size": "25.MB", + "multiqc_methods_description": null, + "skip_multiqc": false, + "outdir": "results", + "publish_dir_mode": "copy", + "email": null, + "email_on_fail": null, + "plaintext_email": false, + "monochrome_logs": false, + "hook_url": null, + "help": false, + "help_full": false, + "show_hidden": false, + "version": false, + "pipelines_testdata_base_path": "https://raw.githubusercontent.com/nf-core/test-datasets/", + "shiny_app": "/home/luisasantus/Desktop/multiplesequencealign/bin/shiny_app", + "skip_shiny": false, + "shiny_trace_mode": "latest", + "config_profile_name": "Full test profile", + "config_profile_description": "Full test dataset to check pipeline function", + "custom_config_version": "master", + "custom_config_base": "https://raw.githubusercontent.com/nf-core/configs/master", + "config_profile_contact": null, + "config_profile_url": null, + "validate_params": true, + "igenomes_ignore": true, + "genomes": { + + } +} \ No newline at end of file diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv new file mode 100644 index 00000000..34b76618 --- /dev/null +++ b/assets/samplesheet.csv @@ -0,0 +1,3 @@ +id,fasta,reference,optional_data +seatoxin-ref,,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz +toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, \ No newline at end of file diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv new file mode 100644 index 00000000..2a779362 --- /dev/null +++ b/assets/toolsheet.csv @@ -0,0 +1,2 @@ +tree,args_tree,aligner,args_aligner +FAMSA,,FOLDMASON, \ No newline at end of file diff --git a/bin/pdbs_to_fasta.py b/bin/pdbs_to_fasta.py new file mode 100755 index 00000000..5ad66d23 --- /dev/null +++ b/bin/pdbs_to_fasta.py @@ -0,0 +1,35 @@ +#!/usr/bin/env python + +# read in multiple pdb files, extract the sequence and write to a fasta file +import sys +from Bio import PDB +from Bio.SeqUtils import seq1 + + +def pdb_to_fasta(pdb_file): + """ + Extract the sequence from a PDB file and format it in FASTA. + """ + parser = PDB.PDBParser(QUIET=True) + structure = parser.get_structure(pdb_file, pdb_file) + fasta_sequences = [] + file_id = pdb_file.rsplit(".", 1)[0] # Use the file name without extension as ID + + for model in structure: + for chain in model: + sequence = [] + for residue in chain: + if PDB.is_aa(residue, standard=True): + sequence.append(seq1(residue.resname)) + if sequence: + fasta_sequences.append(f">{file_id}\n{''.join(sequence)}") + return "\n".join(fasta_sequences) + +def main(): + pdb_files = sys.argv[1:] + for pdb_file in pdb_files: + fasta = pdb_to_fasta(pdb_file) + print(f"{fasta}") + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/conf/test_pdb.config b/conf/test_pdb.config index f0eb3fd6..b958bd67 100644 --- a/conf/test_pdb.config +++ b/conf/test_pdb.config @@ -24,12 +24,13 @@ params { config_profile_name = 'Test profile' config_profile_description = 'Minimal test dataset to check pipeline function' - skip_stats = true - calc_irmsd = true - calc_sp = false - calc_tc = false - calc_gaps = false - calc_tcs = false + skip_preprocessing = false + skip_stats = true + calc_irmsd = true + calc_sp = false + calc_tc = false + calc_gaps = false + calc_tcs = false // Input data input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_test.csv' diff --git a/modules.json b/modules.json index 3b7e8f53..02f0483e 100644 --- a/modules.json +++ b/modules.json @@ -8,139 +8,200 @@ "clustalo/align": { "branch": "master", "git_sha": "2a8530b890878747f5063a894bad9fb2abd5c071", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "clustalo/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "csvtk/concat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "csvtk/join": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"], + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/csvtk/join/csvtk-join.diff" }, "famsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "famsa/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, - "foldmason/easymsa": { + "fastavalidator": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] + }, + "foldmason/easymsa": { + "branch": "master", + "git_sha": "8541ec46706d6610b032748fa51acf4b3094ced8", + "installed_by": [ + "modules" + ] }, "kalign/align": { "branch": "master", "git_sha": "cadb9bbfe56001ac421e0ee87808b0ccc754593a", - "installed_by": ["modules"], + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/kalign/align/kalign-align.diff" }, "learnmsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mafft": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mafft/align": { "branch": "master", "git_sha": "868cb0d7fc4862991fb7c2b4cd7289806cd53f81", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mafft/guidetree": { "branch": "master", "git_sha": "968b494e20f439a9ed3d23c89274e6a4a625eb92", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "magus/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mtmalign/align": { "branch": "master", "git_sha": "4eecd9a0c06fa508ae314c06ac952c161c019679", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "muscle5/super5": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pigz/compress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pigz/uncompress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/align": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/alncompare": { "branch": "master", "git_sha": "ffa000ab3c33df25a165b5f9a039c4cbb665a77b", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/consensus": { "branch": "master", "git_sha": "023e51187884ea6cc7290767486f551565f1b77a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/irmsd": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/regressive": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/seqreformat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/tcs": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "untar": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "upp/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } }, @@ -149,20 +210,26 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "c2b22d85f30a706a3073387f30380704fcae013b", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "1b89f75f1aa2021ec3360d0deccd0f6e97240551", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfschema_plugin": { "branch": "master", "git_sha": "2fd2cd6d0e7b273747f32e465fdc6bcc3ae0814e", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] } } } } } -} +} \ No newline at end of file diff --git a/modules/local/add_pdbheader.nf b/modules/local/add_pdbheader.nf new file mode 100644 index 00000000..b3106c41 --- /dev/null +++ b/modules/local/add_pdbheader.nf @@ -0,0 +1,22 @@ +process ADD_PDBHEADER{ + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-a76a981c07359a31ff55b9dc13bd3da5ce1909c1:84c8f17f1259b49e2f7783b95b7a89c6f2cb199e-0': + 'biocontainers/mulled-v2-a76a981c07359a31ff55b9dc13bd3da5ce1909c1:84c8f17f1259b49e2f7783b95b7a89c6f2cb199e-0' }" + + label "process_low" + + input: + tuple val(meta), path(pdb) + + output: + tuple val(meta), path("${pdb.baseName}.pdb"), emit: pdb + + script: + """ + export TEMP='./' + # Add the headers + mkdir pdbs_unprocessed + mv $pdb pdbs_unprocessed + t_coffee -other_pg extract_from_pdb -infile pdbs_unprocessed/$pdb > ${pdb.baseName}.pdb + """ +} \ No newline at end of file diff --git a/modules/local/custom_pdbtofasta.nf b/modules/local/custom_pdbtofasta.nf new file mode 100644 index 00000000..17bb256d --- /dev/null +++ b/modules/local/custom_pdbtofasta.nf @@ -0,0 +1,42 @@ +process CUSTOM_PDBSTOFASTA { + tag "$meta.id" + label 'process_low' + + conda "conda-forge::python=3.11.0 conda-forge::biopython=1.80 conda-forge::pandas=1.5.2" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' : + 'biocontainers/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' }" + + + input: + tuple val(meta), path(structures) + + output: + tuple val (meta), path("${prefix}.fa"), emit: fasta + path "versions.yml", emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + prefix = task.ext.prefix ?: "${meta.id}" + """ + pdbs_to_fasta.py ${structures} > ${prefix}.fa + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + python: \$(python --version | sed 's/Python //g') + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.fa + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + python: \$(python --version | sed 's/Python //g') + END_VERSIONS + """ +} diff --git a/modules/nf-core/fastavalidator/environment.yml b/modules/nf-core/fastavalidator/environment.yml new file mode 100644 index 00000000..44d55c1f --- /dev/null +++ b/modules/nf-core/fastavalidator/environment.yml @@ -0,0 +1,7 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +channels: + - conda-forge + - bioconda +dependencies: + - "bioconda::py_fasta_validator=0.6" diff --git a/modules/nf-core/fastavalidator/main.nf b/modules/nf-core/fastavalidator/main.nf new file mode 100644 index 00000000..ac5470fb --- /dev/null +++ b/modules/nf-core/fastavalidator/main.nf @@ -0,0 +1,62 @@ +process FASTAVALIDATOR { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/py_fasta_validator:0.6--py37h595c7a6_0': + 'biocontainers/py_fasta_validator:0.6--py37h595c7a6_0' }" + + input: + tuple val(meta), path(fasta) + + output: + tuple val(meta), path('*.success.log') , emit: success_log , optional: true + tuple val(meta), path('*.error.log') , emit: error_log , optional: true + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + py_fasta_validator \\ + -f $fasta \\ + 2> "${prefix}.error.log" \\ + || echo "Errors from fasta_validate printed to ${prefix}.error.log" + + if [ \$(cat "${prefix}.error.log" | wc -l) -gt 0 ]; then + echo "Validation failed..." + + cat \\ + "${prefix}.error.log" + else + echo "Validation successful..." + + mv \\ + "${prefix}.error.log" \\ + fasta_validate.stderr + + echo "Validation successful..." \\ + > "${prefix}.success.log" + fi + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + py_fasta_validator: \$(py_fasta_validator -v | sed 's/.* version //') + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + echo "Validation successful..." \\ + > "${prefix}.success.log" + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + py_fasta_validator: \$(py_fasta_validator -v | sed 's/.* version //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/fastavalidator/meta.yml b/modules/nf-core/fastavalidator/meta.yml new file mode 100644 index 00000000..94198e62 --- /dev/null +++ b/modules/nf-core/fastavalidator/meta.yml @@ -0,0 +1,61 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "fastavalidator" +description: | + "Python C-extension for a simple validator for fasta files. The module emits the validated file or an + error log upon validation failure." +keywords: + - fasta + - validation + - genome +tools: + - fasta_validate: + description: | + "Python C-extension for a simple C code to validate a fasta file. It only checks a few things, + and by default only sets its response via the return code, + so you will need to check that!" + homepage: "https://github.com/linsalrob/py_fasta_validator" + documentation: "https://github.com/linsalrob/py_fasta_validator" + tool_dev_url: "https://github.com/linsalrob/py_fasta_validator" + doi: "10.5281/zenodo.5002710" + licence: ["MIT"] + identifier: "" +input: + - - meta: + type: map + description: | + Groovy Map containing file information + e.g. [ id:'test' ] + - fasta: + type: file + description: Input fasta file + pattern: "*.fasta" +output: + - success_log: + - meta: + type: map + description: | + Groovy Map containing file information + e.g. [ id:'test' ] + - "*.success.log": + type: file + description: Log file for successful validation + pattern: "*.success.log" + - error_log: + - meta: + type: map + description: | + Groovy Map containing file information + e.g. [ id:'test' ] + - "*.error.log": + type: file + description: Log file for failed validation + pattern: "*.error.log" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@gallvp" +maintainers: + - "@gallvp" diff --git a/modules/nf-core/fastavalidator/tests/main.nf.test b/modules/nf-core/fastavalidator/tests/main.nf.test new file mode 100644 index 00000000..39b00d8b --- /dev/null +++ b/modules/nf-core/fastavalidator/tests/main.nf.test @@ -0,0 +1,60 @@ +nextflow_process { + + name "Test Process FASTAVALIDATOR" + script "../main.nf" + process "FASTAVALIDATOR" + + tag "modules" + tag "modules_nfcore" + tag "fastavalidator" + + test("sarscov2-fasta-valid") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert process.out.success_log != null }, + { assert process.out.error_log == [] }, + { assert path(process.out.success_log.get(0).get(1)).getText().contains("Validation successful...") } + ) + } + + } + + test("sarscov2-gff3-invalid") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.gff3', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert process.out.success_log == [] }, + { assert process.out.error_log != null }, + { assert path(process.out.error_log.get(0).get(1)).getText().contains("genome.gff3 does not start with a >") } + ) + } + + } +} diff --git a/modules/nf-core/fastavalidator/tests/main.nf.test.snap b/modules/nf-core/fastavalidator/tests/main.nf.test.snap new file mode 100644 index 00000000..382dee72 --- /dev/null +++ b/modules/nf-core/fastavalidator/tests/main.nf.test.snap @@ -0,0 +1,76 @@ +{ + "sarscov2-fasta-valid": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.success.log:md5,b0b859eda1db5cd43915846e00ebc22c" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,05aa059840b3b4dd6d88bc1e4bf976d7" + ], + "error_log": [ + + ], + "success_log": [ + [ + { + "id": "test", + "single_end": false + }, + "test.success.log:md5,b0b859eda1db5cd43915846e00ebc22c" + ] + ], + "versions": [ + "versions.yml:md5,05aa059840b3b4dd6d88bc1e4bf976d7" + ] + } + ], + "timestamp": "2023-11-28T11:23:25.106872" + }, + "sarscov2-gff3-invalid": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.error.log:md5,531d520c0e7767176f743f197f1f87b3" + ] + ], + "2": [ + "versions.yml:md5,05aa059840b3b4dd6d88bc1e4bf976d7" + ], + "error_log": [ + [ + { + "id": "test", + "single_end": false + }, + "test.error.log:md5,531d520c0e7767176f743f197f1f87b3" + ] + ], + "success_log": [ + + ], + "versions": [ + "versions.yml:md5,05aa059840b3b4dd6d88bc1e4bf976d7" + ] + } + ], + "timestamp": "2023-11-28T11:23:29.40324" + } +} \ No newline at end of file diff --git a/modules/nf-core/fastavalidator/tests/tags.yml b/modules/nf-core/fastavalidator/tests/tags.yml new file mode 100644 index 00000000..c3c77576 --- /dev/null +++ b/modules/nf-core/fastavalidator/tests/tags.yml @@ -0,0 +1,2 @@ +fastavalidator: + - "modules/nf-core/fastavalidator/**" diff --git a/modules/nf-core/foldmason/easymsa/main.nf b/modules/nf-core/foldmason/easymsa/main.nf index a1e4e910..bb1737f0 100644 --- a/modules/nf-core/foldmason/easymsa/main.nf +++ b/modules/nf-core/foldmason/easymsa/main.nf @@ -3,10 +3,11 @@ process FOLDMASON_EASYMSA { label 'process_medium' conda "${moduleDir}/environment.yml" - container "community.wave.seqera.io/library/foldmason_pigz:97b3311addb0f4a7" + container "community.wave.seqera.io/library/foldmason_pigz:54849036d93c89ed" input: - tuple val(meta), path(pdbs) + tuple val(meta) , path(pdbs) + tuple val(meta2), path(tree) val(compress) output: @@ -20,13 +21,15 @@ process FOLDMASON_EASYMSA { script: def args = task.ext.args ?: '' prefix = task.ext.prefix ?: "${meta.id}" + def options_tree = tree ? "--guide-tree $tree" : "" """ foldmason easy-msa \\ - $args \\ - --threads $task.cpus \\ ${pdbs} \\ ${prefix} \\ - tmp + tmp \\ + ${options_tree} \\ + $args \\ + --threads $task.cpus if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa diff --git a/modules/nf-core/foldmason/easymsa/meta.yml b/modules/nf-core/foldmason/easymsa/meta.yml index cc00f44c..140eb81e 100644 --- a/modules/nf-core/foldmason/easymsa/meta.yml +++ b/modules/nf-core/foldmason/easymsa/meta.yml @@ -26,6 +26,15 @@ input: type: file description: Input protein structures in PDB format. pattern: "*.{pdb,mmcif}" + - - meta2: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - tree: + type: file + description: Input guide tree in Newick format. + pattern: "*.{dnd,nwk}" - - compress: type: boolean description: Flag representing whether the output MSA should be compressed. diff --git a/modules/nf-core/foldmason/easymsa/tests/main.nf.test b/modules/nf-core/foldmason/easymsa/tests/main.nf.test index 663c6975..d6db9bca 100644 --- a/modules/nf-core/foldmason/easymsa/tests/main.nf.test +++ b/modules/nf-core/foldmason/easymsa/tests/main.nf.test @@ -9,20 +9,35 @@ nextflow_process { tag "foldmason" tag "foldmason/easymsa" tag "untar" + tag "famsa" + tag "famsa/guidetree" + + setup { + + run("UNTAR") { + script "../../../../../modules/nf-core/untar/main.nf" + process { + """ + archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/af2_structures/seatoxin-ref.tar.gz", checkIfExists: true) + input[0] = Channel.of(tuple([id:'test'], archive)) + """ + } + } - test("Test on seatoxin dataset - uncompressed") { - setup { - - run("UNTAR") { - script "../../../../../modules/nf-core/untar/main.nf" - process { - """ - archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) - input[0] = Channel.of(tuple([id:'test'], archive)) - """ - } + run("FAMSA_GUIDETREE") { + script "../../../../../modules/nf-core/famsa/guidetree/main.nf" + process { + """ + input[0] = [ [ id:'test_tree' ], // meta map + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/setoxin-ref.fa", checkIfExists: true) + ] + """ } } + } + + + test("Test on seatoxin dataset - uncompressed") { when { params { @@ -30,7 +45,8 @@ nextflow_process { process { """ input[0] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} - input[1] = false + input[1] = [[:],[]] + input[2] = false """ } } @@ -44,26 +60,37 @@ nextflow_process { } test("Test on seatoxin dataset - compressed") { - setup { - - run("UNTAR") { - script "../../../../../modules/nf-core/untar/main.nf" - process { - """ - archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) - input[0] = Channel.of(tuple([id:'test'], archive)) - """ - } + + when { + params { + } + process { + """ + input[0] = UNTAR.out.untar.map { meta,dir -> [[ id:'test' ], file(dir).listFiles().collect()]} + input[1] = [[:],[]] + input[2] = true + """ } } + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("Test on seatoxin dataset - guide_tree") { + when { params { } process { """ input[0] = UNTAR.out.untar.map { meta,dir -> [[ id:'test' ], file(dir).listFiles().collect()]} - input[1] = true + input[1] = FAMSA_GUIDETREE.out.tree.collect{ meta, tree -> tree }.map{ tree -> [[ id: 'test_tree'], tree]} + input[2] = false """ } } @@ -79,26 +106,14 @@ nextflow_process { test("Stub run") { options "-stub" - setup { - - run("UNTAR") { - script "../../../../../modules/nf-core/untar/main.nf" - process { - """ - archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) - input[0] = Channel.of(tuple([id:'test'], archive)) - """ - } - } - } - when { params { } process { """ input[0] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} - input[1] = false + input[1] = [[:],[]] + input[2] = false """ } } diff --git a/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap b/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap index 50af9b7f..384d2021 100644 --- a/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap +++ b/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap @@ -42,7 +42,11 @@ ] } ], - "timestamp": "2024-08-28T09:10:12.591561643" + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-04T10:56:12.836231763" }, "Test on seatoxin dataset - uncompressed": { "content": [ @@ -52,7 +56,7 @@ { "id": "test" }, - "test_3di.fa:md5,ba1b6c8c5df11bdebfea12070bd9cb17" + "test_3di.fa:md5,e7da437c6ddb5ced60ff7c49b147a65d" ] ], "1": [ @@ -60,7 +64,7 @@ { "id": "test" }, - "test_aa.fa:md5,33e93479603115b46ef76af3f6a20cf1" + "test_aa.fa:md5,2d90cd080424db8024e6c404c1cfc0b4" ] ], "2": [ @@ -71,7 +75,7 @@ { "id": "test" }, - "test_3di.fa:md5,ba1b6c8c5df11bdebfea12070bd9cb17" + "test_3di.fa:md5,e7da437c6ddb5ced60ff7c49b147a65d" ] ], "msa_aa": [ @@ -79,7 +83,7 @@ { "id": "test" }, - "test_aa.fa:md5,33e93479603115b46ef76af3f6a20cf1" + "test_aa.fa:md5,2d90cd080424db8024e6c404c1cfc0b4" ] ], "versions": [ @@ -87,7 +91,11 @@ ] } ], - "timestamp": "2024-08-28T08:58:09.52040475" + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-04T10:55:41.89060384" }, "Test on seatoxin dataset - compressed": { "content": [ @@ -97,7 +105,7 @@ { "id": "test" }, - "test_3di.fa.gz:md5,ba1b6c8c5df11bdebfea12070bd9cb17" + "test_3di.fa.gz:md5,e7da437c6ddb5ced60ff7c49b147a65d" ] ], "1": [ @@ -105,7 +113,7 @@ { "id": "test" }, - "test_aa.fa.gz:md5,33e93479603115b46ef76af3f6a20cf1" + "test_aa.fa.gz:md5,2d90cd080424db8024e6c404c1cfc0b4" ] ], "2": [ @@ -116,7 +124,7 @@ { "id": "test" }, - "test_3di.fa.gz:md5,ba1b6c8c5df11bdebfea12070bd9cb17" + "test_3di.fa.gz:md5,e7da437c6ddb5ced60ff7c49b147a65d" ] ], "msa_aa": [ @@ -124,7 +132,7 @@ { "id": "test" }, - "test_aa.fa.gz:md5,33e93479603115b46ef76af3f6a20cf1" + "test_aa.fa.gz:md5,2d90cd080424db8024e6c404c1cfc0b4" ] ], "versions": [ @@ -132,6 +140,59 @@ ] } ], - "timestamp": "2024-08-29T13:44:02.750191" + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-04T10:55:52.135344443" + }, + "Test on seatoxin dataset - guide_tree": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test_3di.fa:md5,46fa911158bb736c054dfad0378832b4" + ] + ], + "1": [ + [ + { + "id": "test" + }, + "test_aa.fa:md5,7ada48f0152342787a46505b9e8a2fae" + ] + ], + "2": [ + "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + ], + "msa_3di": [ + [ + { + "id": "test" + }, + "test_3di.fa:md5,46fa911158bb736c054dfad0378832b4" + ] + ], + "msa_aa": [ + [ + { + "id": "test" + }, + "test_aa.fa:md5,7ada48f0152342787a46505b9e8a2fae" + ] + ], + "versions": [ + "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-04T10:56:02.473496089" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index ddeae18f..b3ccbac4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -15,6 +15,9 @@ params { templates_suffix = ".pdb" optional_data_dir = null + // Preprocessing + skip_preprocessing = true + // Alignment build_consensus = false diff --git a/nextflow_schema.json b/nextflow_schema.json index a64a9b96..e74d0f99 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -48,6 +48,12 @@ "help_text": "This is a folder with all the optional data files to be used in the pipeline.", "fa_icon": "fas fa-folder-open" }, + "skip_preprocessing": { + "type": "boolean", + "description": "Skip the preprocessing step for the input files.", + "fa_icon": "fas fa-fast-forward", + "help_text": "Skip the preprocessing step and use the files directly." + }, "outdir": { "type": "string", "format": "directory-path", diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 9a98fb46..9107f6eb 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -54,6 +54,7 @@ workflow ALIGN { // ------------------------------------------------ COMPUTE_TREES ( ch_fastas, + ch_optional_data, ch_tools_split.tree.unique() ) trees = COMPUTE_TREES.out.trees @@ -68,9 +69,15 @@ workflow ALIGN { // ------------------------------------------------ // Add back trees to the fasta channel + // And prepare the inout channels for the aligners // ------------------------------------------------ + + // Tools that accept sequence and tree ch_fasta_tools .join(trees, by: [0], remainder:true ) + .filter{ + it[1] != null + } .map { metafasta_tree, metaalign, fasta, tree -> [ metafasta_tree + metaalign, fasta, tree ] @@ -95,6 +102,8 @@ workflow ALIGN { } .set { ch_fasta_trees } + + // tools that accept only optional data ch_optional_data.combine(ch_tools) .map { metadependency, template, dependency, metatree, metaalign -> @@ -102,10 +111,26 @@ workflow ALIGN { } .branch { mtmalign: it[0]["aligner"] == "MTMALIGN" - foldmason: it[0]["aligner"] == "FOLDMASON" } .set { ch_optional_data_tools } + + // tools that accept optional data and tree + ch_optional_data.combine(ch_tools) + .map { + metadependency, template, dependency, metatree, metaalign -> + [ metadependency+metatree , metaalign, template, dependency ] + } + .combine(trees, by: 0) + .map { + metratreeanddep, metaalign, template, dependency, tree -> + [ metratreeanddep+metaalign, tree, template, dependency ] + } + .branch { + foldmason: it[0]["aligner"] == "FOLDMASON" + } + .set { ch_optional_data_tools_tree } + // ------------------------------------------------ // Compute the alignments // ------------------------------------------------ @@ -283,7 +308,7 @@ workflow ALIGN { ch_msa = ch_msa.mix(UPP_ALIGN.out.alignment) ch_versions = ch_versions.mix(UPP_ALIGN.out.versions.first()) - // 2. SEQUENCE + STRUCTURE BASED + // // 2. SEQUENCE + STRUCTURE BASED if(params.templates_suffix == ".pdb"){ // ----------------- 3DCOFFEE ------------------ @@ -324,15 +349,20 @@ workflow ALIGN { ch_msa = ch_msa.mix(MTMALIGN_ALIGN.out.alignment) ch_versions = ch_versions.mix(MTMALIGN_ALIGN.out.versions.first()) - ch_optional_data_tools.foldmason + + // ----------------- FOLDMASON ------------------ + + ch_optional_data_tools_tree.foldmason .multiMap { - meta, template, dependency -> - pdbs: [ meta, dependency ] + meta, tree, template, dependency -> + pdbs: [ meta, dependency ] + trees: [ meta, tree ] } .set { ch_pdb_foldmason } FOLDMASON_EASYMSA ( ch_pdb_foldmason.pdbs, + ch_pdb_foldmason.trees, compress ) ch_msa = ch_msa.mix(FOLDMASON_EASYMSA.out.msa_aa) diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index edd497a8..406b91c4 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -6,19 +6,47 @@ include { FAMSA_GUIDETREE } from '../../modules/nf-core/famsa/guidetree/main' include { CLUSTALO_GUIDETREE } from '../../modules/nf-core/clustalo/guidetree/main' include { MAFFT_GUIDETREE } from '../../modules/nf-core/mafft/guidetree/main' +include { CUSTOM_PDBSTOFASTA } from '../../modules/local/custom_pdbtofasta.nf' +include { FASTAVALIDATOR } from '../../modules/nf-core/fastavalidator/main' + workflow COMPUTE_TREES { take: - ch_fastas //channel: [ meta, /path/to/file.fasta ] - tree_tools //channel: [ meta ] ( tools to be run: meta.tree, meta.args_tree ) + ch_fastas //channel: [ meta, /path/to/file.fasta ] + ch_optional_data //channel: [ meta, template, [ /path/to/file1, /path/to/file2, ... ] ] + tree_tools //channel: [ meta ] ( tools to be run: meta.tree, meta.args_tree ) main: ch_versions = Channel.empty() + ch_trees = Channel.empty() + + // + // For the inputs that only have optional data but not a fasta + // we need to generate the fasta file + // + ch_optional_data + .join(ch_fastas, remainder:true) + .filter{ + it[-1] == null + } + .map{ + it -> [it[0], it[2]] + }.set { ch_optional_data_no_fasta } + + CUSTOM_PDBSTOFASTA(ch_optional_data_no_fasta) + + if(!params.skip_preprocessing){ + FASTAVALIDATOR(CUSTOM_PDBSTOFASTA.out.fasta) + ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) + } + ch_fastas_all = ch_fastas.mix(CUSTOM_PDBSTOFASTA.out.fasta) + + // // Render the required guide trees // - ch_fastas + ch_fastas_all .combine(tree_tools) .map { metafasta, fasta, metatree -> @@ -30,6 +58,7 @@ workflow COMPUTE_TREES { mafft: it[0]["tree"] == "MAFFT" } .set { ch_fastas_fortrees } + FAMSA_GUIDETREE (ch_fastas_fortrees.famsa) ch_trees = FAMSA_GUIDETREE.out.tree diff --git a/subworkflows/local/preprocess_optionaldata.nf b/subworkflows/local/preprocess_optionaldata.nf new file mode 100644 index 00000000..f352f541 --- /dev/null +++ b/subworkflows/local/preprocess_optionaldata.nf @@ -0,0 +1,26 @@ + +include { ADD_PDBHEADER } from '../../modules/local/add_pdbheader.nf' + +workflow PREPROCESS_OPTIONALDATA { + take: + ch_optional_data //channel: [ meta, [file1, ] ] + + main: + + ch_versions = Channel.empty() + ch_preprocessed_data = Channel.empty() + + if(params.templates_suffix == ".pdb"){ + // If the optional data is a pdb file, we can preprocess them to make + // them compatible with all the alignment tools + ADD_PDBHEADER(ch_optional_data.transpose()) + ADD_PDBHEADER.out.pdb + .groupTuple() + .set { ch_preprocessed_data } + } + + emit: + preprocessed_optionaldata = ch_preprocessed_data + versions = ch_versions + +} \ No newline at end of file diff --git a/test.csv b/test.csv new file mode 100644 index 00000000..32b52aab --- /dev/null +++ b/test.csv @@ -0,0 +1,3 @@ +id,fasta,length +1,seq1,100 +2,seq2,200 diff --git a/test_merged.csv b/test_merged.csv new file mode 100644 index 00000000..5859d151 --- /dev/null +++ b/test_merged.csv @@ -0,0 +1 @@ +[id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,total_gaps,avg_gaps,tc,sp,TCS, seatoxin-ref,47.0,48.0,49,5,46.20,CLUSTALO,,,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,-reg_-reg_method_famsa_msa_-reg_nseq_1000_-output_fasta_aln,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,MAFFT,,,35,7,59.2,86.3,811, seatoxin-ref,47.0,48.0,49,5,46.20,FAMSA,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,FAMSA,,,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,TCOFFEE,-output fasta_aln,-output_fasta_aln,20,4,51.0,81.9,827, seatoxin-ref,47.0,48.0,49,5,46.20,,,,CLUSTALO,,,20,4,51.0,81.9,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,MAGUS,,,35,7,55.1,85.4,813, seatoxin-ref,47.0,48.0,49,5,46.20,,,,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3_-reg_-reg_method_famsa_msa_-output_fasta_aln,20,4,46.9,81.7,834, seatoxin-ref,47.0,48.0,49,5,46.20,,,null,CONSENSUS,,null,35,7,59.2,85.4,819, toxin-ref,63.5,61.0,74,20,44.45,CLUSTALO,,,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,-reg_-reg_method_famsa_msa_-reg_nseq_1000_-output_fasta_aln,330,16.5,61.0,89.3,802, toxin-ref,63.5,61.0,74,20,44.45,FAMSA,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,,310,15.5,51.9,89.2,810, toxin-ref,63.5,61.0,74,20,44.45,,,,CLUSTALO,,,290,14.5,64.9,92.2,801, toxin-ref,63.5,61.0,74,20,44.45,,,,MAGUS,,,310,15.5,61.0,94.8,814, toxin-ref,63.5,61.0,74,20,44.45,,,,MAFFT,,,310,15.5,54.5,89.4,796, toxin-ref,63.5,61.0,74,20,44.45,,,,FAMSA,,,330,16.5,61.0,89.3,802, toxin-ref,63.5,61.0,74,20,44.45,,,,TCOFFEE,-output fasta_aln,-output_fasta_aln,310,15.5,54.5,92.5,826, toxin-ref,63.5,61.0,74,20,44.45,,,,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3_-reg_-reg_method_famsa_msa_-output_fasta_aln,290,14.5,54.5,92.5,801, toxin-ref,63.5,61.0,74,20,44.45,,,,MUSCLE5,,,310,15.5,63.6,93.8,815, toxin-ref,63.5,61.0,74,20,44.45,,,null,CONSENSUS,,null,290,14.5,62.3,95.0,815] \ No newline at end of file diff --git a/test_merging.groovy b/test_merging.groovy new file mode 100644 index 00000000..5066bb6d --- /dev/null +++ b/test_merging.groovy @@ -0,0 +1,129 @@ +@Grab('com.xlson.groovycsv:groovycsv:1.3') +import static com.xlson.groovycsv.CsvParser.parseCsv + +def cleanTrace(trace) { + // Convert each row into a mutable map for dynamic property addition + def cleanedTrace = trace.collect { row -> + def mutableRow = row.toMap() + + // Extract the tag from the 'name' column using a regex pattern + def tagMatch = (mutableRow.name =~ /\((.*)\)/) + mutableRow.tag = tagMatch ? tagMatch[0][1] : null + + // Extract 'id' and 'args' from the tag safely + mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() + mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : null } + + // Process the 'full_name' to extract workflow and process details + mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() + def nameParts = mutableRow.full_name?.tokenize(':') ?: [] + mutableRow.process = nameParts ? nameParts.last() : null + mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null + + // Replace "null" strings with actual null values + mutableRow.each { key, value -> + if (value == 'null') { + mutableRow[key] = null + } + } + + return mutableRow + } + + // Return the cleaned trace + return cleanedTrace.findAll { it != null } +} + +// Utility function to convert time strings to minutes +def convertTime(String timeStr) { + def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ + def matcher = timeStr.trim() =~ pattern + + if (!matcher.matches()) { + throw new IllegalArgumentException("Time string is not in the correct format: $timeStr") + } + + def hours = matcher.group('hours')?.toDouble() ?: 0.0 + def minutes = matcher.group('minutes')?.toDouble() ?: 0.0 + def seconds = matcher.group('seconds')?.toDouble() ?: 0.0 + def milliseconds = matcher.group('milliseconds')?.toDouble() ?: 0.0 + + return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) +} + +// Utility function to convert memory to GB +def convertMemory(String memory) { + if (!memory) return null + + if (memory.contains("GB")) { + return memory.replace("GB", "").toDouble() + } else if (memory.contains("MB")) { + return memory.replace("MB", "").toDouble() / 1000 + } else if (memory.contains("KB")) { + return memory.replace("KB", "").toDouble() / 1000000 + } + return null +} + +// Prepare trace trees +def prepTreeTrace(trace) { + def traceTrees = trace.findAll { it.subworkflow == "COMPUTE_TREES" } + traceTrees.each { row -> + row.args_tree = row.args + row.tree = row.process.replace("_GUIDETREE", "") + row.time_tree = convertTime(row.realtime) + row.memory_tree = convertMemory(row.rss) + row.cpus_tree = row.cpus + } + return traceTrees +} + +// Prepare align traces +def prepAlignTrace(trace) { + def traceAlign = trace.findAll { it.subworkflow == "ALIGN" } + traceAlign.each { row -> + row.args_aligner = row.args + row.aligner = row.process.replace("_ALIGN", "") + row.time_align = convertTime(row.realtime) + row.memory_align = convertMemory(row.rss) + row.cpus_align = row.cpus + } + return traceAlign +} + +def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ + + // Read the summary file with the scientific evaluation + def data = new File(summary_file).readLines() + + // Identify and parse the latest trace file + def trace_file = new File("${trace_dir_path}").listFiles().findAll { it.name.startsWith("execution_trace") }.sort { -it.lastModified() }.take(1)[0] + + // Keep only the lines that report running times related to evaluation + def header = trace_file.readLines()[0].replaceAll("\t", ",") + def trace_file_align = trace_file.readLines().findAll { it.contains("CACHED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") + def trace = header + "\n" + trace_file_align + def trace_csv = parseCsv(trace) + + def cleanTraceData = cleanTrace(trace_csv) + def traceTrees = prepTreeTrace(cleanTraceData) + def traceAlign = prepAlignTrace(cleanTraceData) + + def mergedData = [] + data.each { row -> + def treeMatch = traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree == row.args_tree } + def alignMatch = traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner == row.args_aligner } + def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) + mergedData << mergedRow + } + new File(outFileName).withWriter { writer -> writer.write(mergedData as String) } + +} + +outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" + +def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" +def outFileName = "${outdir}/../test_merged.csv" +def trace_dir_path = "${outdir}/pipeline_info/" + +merge_summary_and_traces(summary_file, trace_dir_path, outFileName) \ No newline at end of file diff --git a/udo systemctl enable docker b/udo systemctl enable docker new file mode 100644 index 00000000..476b9dc8 --- /dev/null +++ b/udo systemctl enable docker @@ -0,0 +1,21 @@ +● docker.service - Docker Application Container Engine + Loaded: loaded (/lib/systemd/system/docker.service; enabled; vendor preset: enabled) + Active: active (running) since Thu 2024-12-05 10:54:31 CET; 50s ago +TriggeredBy: ● docker.socket + Docs: https://docs.docker.com + Main PID: 547336 (dockerd) + Tasks: 12 + Memory: 29.6M + CGroup: /system.slice/docker.service + └─547336 /usr/bin/dockerd -H fd:// --containerd=/run/containerd/containerd.sock + +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR systemd[1]: Starting Docker Application Container Engine... +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.616479842+01:00" level=info msg="Starting up" +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.617217460+01:00" level=info msg="detected 127.0.0.53 nameserver, assuming systemd-resolved, so using resolv.conf: /run/systemd/resolve/resolv.conf" +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.688746687+01:00" level=info msg="Loading containers: start." +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.755640983+01:00" level=info msg="Default bridge (docker0) is assigned with an IP address 10.220.0.0/24. Daemon option --bip can be used to set a preferred IP address" +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.788831417+01:00" level=info msg="Loading containers: done." +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.811014156+01:00" level=info msg="Docker daemon" commit=41ca978 containerd-snapshotter=false storage-driver=overlay2 version=27.3.1 +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.811239366+01:00" level=info msg="Daemon has completed initialization" +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.859048276+01:00" level=info msg="API listen on /run/docker.sock" +dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR systemd[1]: Started Docker Application Container Engine. diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index 3c42ec16..7411b556 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -22,6 +22,7 @@ include { STATS } from '../subworkflows/local/stats' include { ALIGN } from '../subworkflows/local/align' include { EVALUATE } from '../subworkflows/local/evaluate' include { TEMPLATES } from '../subworkflows/local/templates' +include { PREPROCESS_OPTIONALDATA} from '../subworkflows/local/preprocess_optionaldata' // // MODULE: local modules @@ -41,6 +42,7 @@ include { PREPARE_SHINY } from '../modules/local/prepare_shiny' include { UNTAR } from '../modules/nf-core/untar/main' include { CSVTK_JOIN as MERGE_STATS_EVAL } from '../modules/nf-core/csvtk/join/main.nf' include { PIGZ_COMPRESS } from '../modules/nf-core/pigz/compress/main' +include { FASTAVALIDATOR } from '../modules/nf-core/fastavalidator/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -63,15 +65,16 @@ workflow MULTIPLESEQUENCEALIGN { ch_shiny_stats = Channel.empty() ch_refs = Channel.empty() ch_templates = Channel.empty() - ch_optional_data = Channel.empty() + ch_optional_data = Channel.empty() ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() ch_input + .filter { it[1].size() > 0} .map { meta, fasta, ref, str, template -> - [ meta, file(fasta) ] + [ meta, file(fasta) ] } .set { ch_seqs } @@ -166,6 +169,20 @@ workflow MULTIPLESEQUENCEALIGN { ch_versions = ch_versions.mix(UNTAR.out.versions) } + // + // PREPROCESS INPUT FILES + // + + if(!params.skip_preprocessing){ + FASTAVALIDATOR(ch_seqs) + ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) + + PREPROCESS_OPTIONALDATA(ch_optional_data) + ch_optional_data = PREPROCESS_OPTIONALDATA.out.preprocessed_optionaldata + ch_versions = ch_versions.mix(PREPROCESS_OPTIONALDATA.out.versions) + } + + // // TEMPLATES // From 7eb9b6606e9b5e8dbfc4836fa4ba5c472146c8e4 Mon Sep 17 00:00:00 2001 From: luisas Date: Mon, 9 Dec 2024 11:05:40 +0100 Subject: [PATCH 02/61] add extractfrom pdb --- modules.json | 7 ++ modules/local/add_pdbheader.nf | 22 ------ .../tcoffee/extractfrompdb/environment.yml | 5 ++ .../nf-core/tcoffee/extractfrompdb/main.nf | 52 ++++++++++++++ .../nf-core/tcoffee/extractfrompdb/meta.yml | 43 ++++++++++++ .../tcoffee/extractfrompdb/tests/main.nf.test | 69 +++++++++++++++++++ .../extractfrompdb/tests/main.nf.test.snap | 68 ++++++++++++++++++ nextflow.config | 2 +- subworkflows/local/preprocess_optionaldata.nf | 7 +- workflows/multiplesequencealign.nf | 8 +-- 10 files changed, 252 insertions(+), 31 deletions(-) delete mode 100644 modules/local/add_pdbheader.nf create mode 100644 modules/nf-core/tcoffee/extractfrompdb/environment.yml create mode 100644 modules/nf-core/tcoffee/extractfrompdb/main.nf create mode 100644 modules/nf-core/tcoffee/extractfrompdb/meta.yml create mode 100644 modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test create mode 100644 modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap diff --git a/modules.json b/modules.json index 02f0483e..b1c145da 100644 --- a/modules.json +++ b/modules.json @@ -161,6 +161,13 @@ "modules" ] }, + "tcoffee/extractfrompdb": { + "branch": "master", + "git_sha": "1f94c91de2b9e9c6b42fca53e823cada9a8b8465", + "installed_by": [ + "modules" + ] + }, "tcoffee/irmsd": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", diff --git a/modules/local/add_pdbheader.nf b/modules/local/add_pdbheader.nf deleted file mode 100644 index b3106c41..00000000 --- a/modules/local/add_pdbheader.nf +++ /dev/null @@ -1,22 +0,0 @@ -process ADD_PDBHEADER{ - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-a76a981c07359a31ff55b9dc13bd3da5ce1909c1:84c8f17f1259b49e2f7783b95b7a89c6f2cb199e-0': - 'biocontainers/mulled-v2-a76a981c07359a31ff55b9dc13bd3da5ce1909c1:84c8f17f1259b49e2f7783b95b7a89c6f2cb199e-0' }" - - label "process_low" - - input: - tuple val(meta), path(pdb) - - output: - tuple val(meta), path("${pdb.baseName}.pdb"), emit: pdb - - script: - """ - export TEMP='./' - # Add the headers - mkdir pdbs_unprocessed - mv $pdb pdbs_unprocessed - t_coffee -other_pg extract_from_pdb -infile pdbs_unprocessed/$pdb > ${pdb.baseName}.pdb - """ -} \ No newline at end of file diff --git a/modules/nf-core/tcoffee/extractfrompdb/environment.yml b/modules/nf-core/tcoffee/extractfrompdb/environment.yml new file mode 100644 index 00000000..7cc504fc --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/environment.yml @@ -0,0 +1,5 @@ +channels: + - conda-forge + - bioconda +dependencies: + - bioconda::t-coffee=13.46.0.919e8c6b diff --git a/modules/nf-core/tcoffee/extractfrompdb/main.nf b/modules/nf-core/tcoffee/extractfrompdb/main.nf new file mode 100644 index 00000000..919ba381 --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/main.nf @@ -0,0 +1,52 @@ +process TCOFFEE_EXTRACTFROMPDB { + tag "$meta.id" + label 'process_low' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/t-coffee:13.46.0.919e8c6b--hfc96bf3_0': + 'biocontainers/t-coffee:13.46.0.919e8c6b--hfc96bf3_0' }" + + input: + tuple val(meta), path(pdb) + + output: + tuple val(meta), path("${pdb.baseName}.pdb"), emit: formatted_pdb + path "versions.yml" , emit: versions + + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + export TEMP='./' + mkdir old + mv ${pdb} old/ + t_coffee -other_pg extract_from_pdb \ + -infile old/${pdb} \ + $args \ + > "${pdb.baseName}.pdb" + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + tcoffee: \$( t_coffee -version | awk '{gsub("Version_", ""); print \$3}') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + # Otherwise, tcoffee will crash when calling its version + export TEMP='./' + touch "${pdb.baseName}.pdb" + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + tcoffee: \$( t_coffee -version | awk '{gsub("Version_", ""); print \$3}') + END_VERSIONS + """ +} diff --git a/modules/nf-core/tcoffee/extractfrompdb/meta.yml b/modules/nf-core/tcoffee/extractfrompdb/meta.yml new file mode 100644 index 00000000..107eabe1 --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/meta.yml @@ -0,0 +1,43 @@ +name: "tcoffee_extractfrompdb" +description: Reformats the header of PDB files with t-coffee +keywords: + - reformatting + - pdb + - genomics +tools: + - "tcoffee": + description: "A collection of tools for Computing, Evaluating and Manipulating + Multiple Alignments of DNA, RNA, Protein Sequences and Structures." + homepage: "http://www.tcoffee.org/Projects/tcoffee/" + documentation: "https://tcoffee.readthedocs.io/en/latest/tcoffee_main_documentation.html" + tool_dev_url: "https://github.com/cbcrg/tcoffee" + doi: "10.1006/jmbi.2000.4042" + licence: ["GPL v3"] + identifier: "" +input: + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test' ]` + - pdb: + type: file + description: Input pdb to be reformatted +output: + - formatted_pdb: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test' ]` + - ${prefix}.pdb: + type: file + description: Formatted pdb file + pattern: "*" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@luisas" diff --git a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test new file mode 100644 index 00000000..939ff19a --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test @@ -0,0 +1,69 @@ +nextflow_process { + + name "Test Process TCOFFEE_EXTRACTFROMPDB" + script "../main.nf" + process "TCOFFEE_EXTRACTFROMPDB" + + tag "modules" + tag "modules_nfcore" + tag "tcoffee" + tag "tcoffee/extractfrompdb" + tag "untar" + + setup { + + run("UNTAR") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ [ id:'test' ], + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) + ] + + """ + } + } + } + + test("seatoxin ") { + + when { + process { + """ + input[0] = UNTAR.out.untar.collect{ meta, dir -> file(dir).listFiles().collect().first() }.map{ pdb -> [[ id: 'test'], pdb]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("seatoxin -stub ") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.fromPath('empty_file.pdb').map{ pdb -> [[ id: 'test'], pdb]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + +} diff --git a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap new file mode 100644 index 00000000..5c6ae6dc --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap @@ -0,0 +1,68 @@ +{ + "seatoxin -stub ": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.pdb:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,3ee943561db268aeeb8ebae110debd83" + ], + "formatted_pdb": [ + [ + { + "id": "test" + }, + "test.pdb:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,3ee943561db268aeeb8ebae110debd83" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-09T09:23:26.228225523" + }, + "seatoxin ": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.pdb:md5,f4d68827f3a77d8439a6f82036a0bda2" + ] + ], + "1": [ + "versions.yml:md5,3ee943561db268aeeb8ebae110debd83" + ], + "formatted_pdb": [ + [ + { + "id": "test" + }, + "test.pdb:md5,f4d68827f3a77d8439a6f82036a0bda2" + ] + ], + "versions": [ + "versions.yml:md5,3ee943561db268aeeb8ebae110debd83" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-09T09:23:07.991961475" + } +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index b3ccbac4..04ef12ff 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,7 +16,7 @@ params { optional_data_dir = null // Preprocessing - skip_preprocessing = true + skip_preprocessing = false // Alignment build_consensus = false diff --git a/subworkflows/local/preprocess_optionaldata.nf b/subworkflows/local/preprocess_optionaldata.nf index f352f541..8a7bf24b 100644 --- a/subworkflows/local/preprocess_optionaldata.nf +++ b/subworkflows/local/preprocess_optionaldata.nf @@ -1,6 +1,5 @@ -include { ADD_PDBHEADER } from '../../modules/local/add_pdbheader.nf' - +include { TCOFFEE_EXTRACTFROMPDB } from '../../modules/nf-core/tcoffee/extractfrompdb/main' workflow PREPROCESS_OPTIONALDATA { take: ch_optional_data //channel: [ meta, [file1, ] ] @@ -13,8 +12,8 @@ workflow PREPROCESS_OPTIONALDATA { if(params.templates_suffix == ".pdb"){ // If the optional data is a pdb file, we can preprocess them to make // them compatible with all the alignment tools - ADD_PDBHEADER(ch_optional_data.transpose()) - ADD_PDBHEADER.out.pdb + TCOFFEE_EXTRACTFROMPDB(ch_optional_data.transpose()) + TCOFFEE_EXTRACTFROMPDB.out.formatted_pdb .groupTuple() .set { ch_preprocessed_data } } diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index 7411b556..75bd4c47 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -170,13 +170,13 @@ workflow MULTIPLESEQUENCEALIGN { } // - // PREPROCESS INPUT FILES + // VALIDATE AND PREPROCESS INPUT FILES // - if(!params.skip_preprocessing){ - FASTAVALIDATOR(ch_seqs) - ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) + FASTAVALIDATOR(ch_seqs) + ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) + if(!params.skip_preprocessing){ PREPROCESS_OPTIONALDATA(ch_optional_data) ch_optional_data = PREPROCESS_OPTIONALDATA.out.preprocessed_optionaldata ch_versions = ch_versions.mix(PREPROCESS_OPTIONALDATA.out.versions) From fffd09e11a16c1206bd0435554cd574f0fb7be20 Mon Sep 17 00:00:00 2001 From: luisas Date: Mon, 9 Dec 2024 14:24:02 +0100 Subject: [PATCH 03/61] add visualization --- assets/toolsheet.csv | 2 +- conf/modules.config | 12 ++++ modules.json | 3 +- modules/local/foldmason_createdb.nf | 45 ++++++++++++ modules/local/foldmason_msa2lddtreport.nf | 51 ++++++++++++++ .../tcoffee-extractfrompdb.diff | 43 ++++++++++++ nextflow.config | 3 + nextflow_schema.json | 5 ++ subworkflows/local/align.nf | 1 + ...eprocess_optionaldata.nf => preprocess.nf} | 3 +- subworkflows/local/visualization.nf | 69 +++++++++++++++++++ workflows/multiplesequencealign.nf | 19 +++-- 12 files changed, 249 insertions(+), 7 deletions(-) create mode 100644 modules/local/foldmason_createdb.nf create mode 100644 modules/local/foldmason_msa2lddtreport.nf create mode 100644 modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff rename subworkflows/local/{preprocess_optionaldata.nf => preprocess.nf} (95%) create mode 100644 subworkflows/local/visualization.nf diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 2a779362..2979035d 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,2 +1,2 @@ tree,args_tree,aligner,args_aligner -FAMSA,,FOLDMASON, \ No newline at end of file +FAMSA,,FAMSA, \ No newline at end of file diff --git a/conf/modules.config b/conf/modules.config index daf1df3d..6a7c1433 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -269,4 +269,16 @@ saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } + + // + // Visualization + // + withName: 'FOLDMASON_MSA2LDDTREPORT' { + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } + publishDir = [ + path: { "${params.outdir}/visualization" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } } diff --git a/modules.json b/modules.json index b1c145da..fd8091ae 100644 --- a/modules.json +++ b/modules.json @@ -166,7 +166,8 @@ "git_sha": "1f94c91de2b9e9c6b42fca53e823cada9a8b8465", "installed_by": [ "modules" - ] + ], + "patch": "modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff" }, "tcoffee/irmsd": { "branch": "master", diff --git a/modules/local/foldmason_createdb.nf b/modules/local/foldmason_createdb.nf new file mode 100644 index 00000000..dee2d4c8 --- /dev/null +++ b/modules/local/foldmason_createdb.nf @@ -0,0 +1,45 @@ +process FOLDMASON_CREATEDB { + tag "$meta.id" + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "community.wave.seqera.io/library/foldmason:512dd7b3e2453a75" + + input: + tuple val(meta) , path(pdbs) + + output: + tuple val(meta), path("${prefix}*"), emit: db + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + foldmason createdb \\ + ${pdbs} \\ + ${prefix} \\ + $args \\ + --threads $task.cpus + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + foldmason: \$(foldmason | grep "foldmason Version:" | cut -d":" -f 2 | awk '{\$1=\$1;print}') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + foldmason: \$(foldmason | grep "foldmason Version:" | cut -d":" -f 2 | awk '{\$1=\$1;print}') + END_VERSIONS + """ +} diff --git a/modules/local/foldmason_msa2lddtreport.nf b/modules/local/foldmason_msa2lddtreport.nf new file mode 100644 index 00000000..51b2a175 --- /dev/null +++ b/modules/local/foldmason_msa2lddtreport.nf @@ -0,0 +1,51 @@ +process FOLDMASON_MSA2LDDTREPORT { + tag "$meta.id" + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "community.wave.seqera.io/library/foldmason:512dd7b3e2453a75" + + input: + tuple val(meta) , path(msa) + tuple val(meta2) , path(db) + tuple val(meta3) , path(pdbs) + tuple val(meta4) , path(tree) + + output: + tuple val(meta), path("${prefix}.html"), emit: html + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def options_tree = tree ? "--guide-tree $tree" : "" + """ + foldmason msa2lddtreport \\ + ${meta.id} \\ + ${msa} \\ + ${prefix}.html \\ + $args \\ + ${options_tree} \\ + --threads $task.cpus + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + foldmason: \$(foldmason | grep "foldmason Version:" | cut -d":" -f 2 | awk '{\$1=\$1;print}') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.html + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + foldmason: \$(foldmason | grep "foldmason Version:" | cut -d":" -f 2 | awk '{\$1=\$1;print}') + END_VERSIONS + """ +} diff --git a/modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff b/modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff new file mode 100644 index 00000000..302657ef --- /dev/null +++ b/modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff @@ -0,0 +1,43 @@ +Changes in module 'nf-core/tcoffee/extractfrompdb' +Changes in 'tcoffee/extractfrompdb/main.nf': +--- modules/nf-core/tcoffee/extractfrompdb/main.nf ++++ modules/nf-core/tcoffee/extractfrompdb/main.nf +@@ -11,7 +11,7 @@ + tuple val(meta), path(pdb) + + output: +- tuple val(meta), path("${prefix}.pdb"), emit: formatted_pdb ++ tuple val(meta), path("${pdb.baseName}.pdb"), emit: formatted_pdb + path "versions.yml" , emit: versions + + +@@ -23,10 +23,12 @@ + prefix = task.ext.prefix ?: "${meta.id}" + """ + export TEMP='./' ++ mkdir old ++ mv ${pdb} old/ + t_coffee -other_pg extract_from_pdb \ +- -infile ${pdb} \ ++ -infile old/${pdb} \ + $args \ +- > "${prefix}.pdb" ++ > "${pdb.baseName}.pdb" + + cat <<-END_VERSIONS > versions.yml + "${task.process}": +@@ -40,7 +42,7 @@ + """ + # Otherwise, tcoffee will crash when calling its version + export TEMP='./' +- touch "${prefix}.pdb" ++ touch "${pdb.baseName}.pdb" + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + +'modules/nf-core/tcoffee/extractfrompdb/meta.yml' is unchanged +'modules/nf-core/tcoffee/extractfrompdb/environment.yml' is unchanged +'modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap' is unchanged +'modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test' is unchanged +************************************************************ diff --git a/nextflow.config b/nextflow.config index 04ef12ff..9858e9b9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -64,6 +64,9 @@ params { skip_shiny = false shiny_trace_mode = "latest" // all, latest + // Visualisation options + skip_visualisation = false + // Config options config_profile_name = null config_profile_description = null diff --git a/nextflow_schema.json b/nextflow_schema.json index e74d0f99..801909a5 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -209,6 +209,11 @@ "shiny_trace_mode": { "type": "string", "description": "variable containing the shiny_trace mode to be used." + }, + "skip_visualisation": { + "type": "boolean", + "fa_icon": "fas fa-fast-forward", + "description": "Skip the visualization generation." } } }, diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 9107f6eb..c10042e1 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -384,5 +384,6 @@ workflow ALIGN { emit: msa = ch_msa // channel: [ val(meta), path(msa) ] + trees = trees // channel: [ val(meta), path(tree) ] versions = ch_versions // channel: [ versions.yml ] } diff --git a/subworkflows/local/preprocess_optionaldata.nf b/subworkflows/local/preprocess.nf similarity index 95% rename from subworkflows/local/preprocess_optionaldata.nf rename to subworkflows/local/preprocess.nf index 8a7bf24b..ef17950f 100644 --- a/subworkflows/local/preprocess_optionaldata.nf +++ b/subworkflows/local/preprocess.nf @@ -1,6 +1,7 @@ include { TCOFFEE_EXTRACTFROMPDB } from '../../modules/nf-core/tcoffee/extractfrompdb/main' -workflow PREPROCESS_OPTIONALDATA { + +workflow PREPROCESS { take: ch_optional_data //channel: [ meta, [file1, ] ] diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf new file mode 100644 index 00000000..51e9fe0b --- /dev/null +++ b/subworkflows/local/visualization.nf @@ -0,0 +1,69 @@ +include {FOLDMASON_CREATEDB } from '../../modules/local/foldmason_createdb.nf' +include {FOLDMASON_MSA2LDDTREPORT } from '../../modules/local/foldmason_msa2lddtreport.nf' + +workflow VISUALIZATION { + + take: + ch_msa // channel: [ meta, /path/to/file.* ] + ch_trees // channel: [ meta, /path/to/file.* ] + ch_optional_data // channel: [ meta, /path/to/file.* ] + + main: + + ch_versions = Channel.empty() + ch_html = Channel.empty() + + + // Merge the msa and tree + // split the msa meta to be able to merge with the tree meta + ch_msa + .map{ + meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] + } + .join( ch_trees, by:0, remainder: true) + .filter { it.size() == 4 } + .map{ + tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] + } + .join( ch_optional_data, by:0) + .set { ch_msa_tree_data } + + + ch_optional_data.view() + // + // FOLDMASON VISUALISATION + // + + FOLDMASON_CREATEDB( + ch_optional_data + ) + + + ch_msa_tree_data + .combine(FOLDMASON_CREATEDB.out.db, by:0) + .multiMap{ + id, meta, msafile, treefile, pdb, dbfiles -> + msa: [meta, msafile] + db: [id , dbfiles] + pdbs: [id , pdb] + tree: [meta, treefile == null ? [] : treefile] + }.set{ + ch_msa_db_tree + } + + ch_msa_db_tree.tree.view() + + FOLDMASON_MSA2LDDTREPORT( + ch_msa_db_tree.msa, + ch_msa_db_tree.db, + ch_msa_db_tree.pdbs, + ch_msa_db_tree.tree + ) + + ch_html = FOLDMASON_MSA2LDDTREPORT.out.html + + emit: + html = ch_html + versions = ch_versions + +} diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index 75bd4c47..af8fb240 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -22,7 +22,9 @@ include { STATS } from '../subworkflows/local/stats' include { ALIGN } from '../subworkflows/local/align' include { EVALUATE } from '../subworkflows/local/evaluate' include { TEMPLATES } from '../subworkflows/local/templates' -include { PREPROCESS_OPTIONALDATA} from '../subworkflows/local/preprocess_optionaldata' +include { PREPROCESS } from '../subworkflows/local/preprocess' +include { VISUALIZATION } from '../subworkflows/local/visualization' + // // MODULE: local modules @@ -177,9 +179,9 @@ workflow MULTIPLESEQUENCEALIGN { ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) if(!params.skip_preprocessing){ - PREPROCESS_OPTIONALDATA(ch_optional_data) - ch_optional_data = PREPROCESS_OPTIONALDATA.out.preprocessed_optionaldata - ch_versions = ch_versions.mix(PREPROCESS_OPTIONALDATA.out.versions) + PREPROCESS(ch_optional_data) + ch_optional_data = PREPROCESS.out.preprocessed_optionaldata + ch_versions = ch_versions.mix(PREPROCESS.out.versions) } @@ -259,6 +261,15 @@ workflow MULTIPLESEQUENCEALIGN { ch_versions = ch_versions.mix(PREPARE_SHINY.out.versions) } + + if (!params.skip_visualisation) { + VISUALIZATION ( + ALIGN.out.msa, + ALIGN.out.trees, + ch_optional_data + ) + } + softwareVersionsToYAML(ch_versions) .collectFile( storeDir: "${params.outdir}/pipeline_info", From ff1d9697d9582cd448602da5d0a75d9828e55e30 Mon Sep 17 00:00:00 2001 From: luisas Date: Mon, 9 Dec 2024 17:05:10 +0100 Subject: [PATCH 04/61] update --- assets/toolsheet.csv | 2 +- modules.json | 3 +- modules/local/foldmason_createdb.nf | 5 +- modules/local/foldmason_msa2lddtreport.nf | 5 +- .../foldmason/easymsa/foldmason-easymsa.diff | 50 +++++++++++++++++++ modules/nf-core/foldmason/easymsa/main.nf | 6 +-- modules/nf-core/foldmason/easymsa/meta.yml | 2 +- subworkflows/local/align.nf | 9 +++- subworkflows/local/visualization.nf | 8 +-- 9 files changed, 73 insertions(+), 17 deletions(-) create mode 100644 modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 2979035d..2a779362 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,2 +1,2 @@ tree,args_tree,aligner,args_aligner -FAMSA,,FAMSA, \ No newline at end of file +FAMSA,,FOLDMASON, \ No newline at end of file diff --git a/modules.json b/modules.json index fd8091ae..204e7eff 100644 --- a/modules.json +++ b/modules.json @@ -60,7 +60,8 @@ "git_sha": "8541ec46706d6610b032748fa51acf4b3094ced8", "installed_by": [ "modules" - ] + ], + "patch": "modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff" }, "kalign/align": { "branch": "master", diff --git a/modules/local/foldmason_createdb.nf b/modules/local/foldmason_createdb.nf index dee2d4c8..f527ae64 100644 --- a/modules/local/foldmason_createdb.nf +++ b/modules/local/foldmason_createdb.nf @@ -3,8 +3,9 @@ process FOLDMASON_CREATEDB { label 'process_medium' conda "${moduleDir}/environment.yml" - container "community.wave.seqera.io/library/foldmason:512dd7b3e2453a75" - + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'oras://community.wave.seqera.io/library/foldmason:2.7bd21ed--a45f76ed12b391e6': + 'community.wave.seqera.io/library/foldmason:2.7bd21ed--e7f739473ad6578d' }" input: tuple val(meta) , path(pdbs) diff --git a/modules/local/foldmason_msa2lddtreport.nf b/modules/local/foldmason_msa2lddtreport.nf index 51b2a175..38315582 100644 --- a/modules/local/foldmason_msa2lddtreport.nf +++ b/modules/local/foldmason_msa2lddtreport.nf @@ -3,8 +3,9 @@ process FOLDMASON_MSA2LDDTREPORT { label 'process_medium' conda "${moduleDir}/environment.yml" - container "community.wave.seqera.io/library/foldmason:512dd7b3e2453a75" - + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'oras://community.wave.seqera.io/library/foldmason:2.7bd21ed--a45f76ed12b391e6': + 'community.wave.seqera.io/library/foldmason:2.7bd21ed--e7f739473ad6578d' }" input: tuple val(meta) , path(msa) tuple val(meta2) , path(db) diff --git a/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff new file mode 100644 index 00000000..eed347f6 --- /dev/null +++ b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff @@ -0,0 +1,50 @@ +Changes in module 'nf-core/foldmason/easymsa' +Changes in 'foldmason/easymsa/main.nf': +--- modules/nf-core/foldmason/easymsa/main.nf ++++ modules/nf-core/foldmason/easymsa/main.nf +@@ -12,7 +12,7 @@ + + output: + tuple val(meta), path("${prefix}_3di.fa${compress ? '.gz' : ''}"), emit: msa_3di +- tuple val(meta), path("${prefix}_aa.fa${compress ? '.gz' : ''}") , emit: msa_aa ++ tuple val(meta), path("${prefix}.fa${compress ? '.gz' : ''}") , emit: msa_aa + path "versions.yml" , emit: versions + + when: +@@ -33,7 +33,7 @@ + + if ${compress}; then + pigz -p ${task.cpus} ${prefix}_3di.fa +- pigz -p ${task.cpus} ${prefix}_aa.fa ++ pigz -p ${task.cpus} ${prefix}.fa + fi + + cat <<-END_VERSIONS > versions.yml +@@ -48,7 +48,7 @@ + prefix = task.ext.prefix ?: "${meta.id}" + """ + echo "" ${compress ? '| gzip' : ''} > ${prefix}_3di.fa${compress ? '.gz' : ''} +- echo "" ${compress ? '| gzip' : ''} > ${prefix}_aa.fa${compress ? '.gz' : ''} ++ echo "" ${compress ? '| gzip' : ''} > ${prefix}.fa${compress ? '.gz' : ''} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + +Changes in 'foldmason/easymsa/meta.yml': +--- modules/nf-core/foldmason/easymsa/meta.yml ++++ modules/nf-core/foldmason/easymsa/meta.yml +@@ -58,7 +58,7 @@ + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` +- - "${prefix}_aa.fa${compress ? '.gz' : ''}": ++ - "${prefix}.fa${compress ? '.gz' : ''}": + type: file + description: Fasta file containing the multiple sequence alignment with Amino + Acid alphabet + +'modules/nf-core/foldmason/easymsa/environment.yml' is unchanged +'modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap' is unchanged +'modules/nf-core/foldmason/easymsa/tests/tags.yml' is unchanged +'modules/nf-core/foldmason/easymsa/tests/main.nf.test' is unchanged +************************************************************ diff --git a/modules/nf-core/foldmason/easymsa/main.nf b/modules/nf-core/foldmason/easymsa/main.nf index bb1737f0..9712b96b 100644 --- a/modules/nf-core/foldmason/easymsa/main.nf +++ b/modules/nf-core/foldmason/easymsa/main.nf @@ -12,7 +12,7 @@ process FOLDMASON_EASYMSA { output: tuple val(meta), path("${prefix}_3di.fa${compress ? '.gz' : ''}"), emit: msa_3di - tuple val(meta), path("${prefix}_aa.fa${compress ? '.gz' : ''}") , emit: msa_aa + tuple val(meta), path("${prefix}.fa${compress ? '.gz' : ''}") , emit: msa_aa path "versions.yml" , emit: versions when: @@ -33,7 +33,7 @@ process FOLDMASON_EASYMSA { if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa - pigz -p ${task.cpus} ${prefix}_aa.fa + pigz -p ${task.cpus} ${prefix}.fa fi cat <<-END_VERSIONS > versions.yml @@ -48,7 +48,7 @@ process FOLDMASON_EASYMSA { prefix = task.ext.prefix ?: "${meta.id}" """ echo "" ${compress ? '| gzip' : ''} > ${prefix}_3di.fa${compress ? '.gz' : ''} - echo "" ${compress ? '| gzip' : ''} > ${prefix}_aa.fa${compress ? '.gz' : ''} + echo "" ${compress ? '| gzip' : ''} > ${prefix}.fa${compress ? '.gz' : ''} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/foldmason/easymsa/meta.yml b/modules/nf-core/foldmason/easymsa/meta.yml index 140eb81e..90322559 100644 --- a/modules/nf-core/foldmason/easymsa/meta.yml +++ b/modules/nf-core/foldmason/easymsa/meta.yml @@ -58,7 +58,7 @@ output: description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - "${prefix}_aa.fa${compress ? '.gz' : ''}": + - "${prefix}.fa${compress ? '.gz' : ''}": type: file description: Fasta file containing the multiple sequence alignment with Amino Acid alphabet diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index c10042e1..1fb5bcef 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -121,7 +121,7 @@ workflow ALIGN { metadependency, template, dependency, metatree, metaalign -> [ metadependency+metatree , metaalign, template, dependency ] } - .combine(trees, by: 0) + .join(trees, by: 0) .map { metratreeanddep, metaalign, template, dependency, tree -> [ metratreeanddep+metaalign, tree, template, dependency ] @@ -130,6 +130,8 @@ workflow ALIGN { foldmason: it[0]["aligner"] == "FOLDMASON" } .set { ch_optional_data_tools_tree } + + // ------------------------------------------------ // Compute the alignments @@ -369,12 +371,17 @@ workflow ALIGN { ch_versions = ch_versions.mix(FOLDMASON_EASYMSA.out.versions.first()) } + + ch_msa.view() + // ----------------- CONSENSUS ------------------ if(params.build_consensus){ ch_msa.map{ meta, msa -> [ meta["id"], msa]} .groupTuple() .map{ id_meta, msas -> [ ["id": id_meta, "tree":"", "args_tree":"", "args_tree_clean":null, "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":null ], msas ]} .set{ ch_msa_consensus } + + ch_msa_consensus.view() CONSENSUS(ch_msa_consensus, [[:],[]], compress) ch_msa = ch_msa.mix(CONSENSUS.out.alignment) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 51e9fe0b..c11d5faf 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -13,7 +13,6 @@ workflow VISUALIZATION { ch_versions = Channel.empty() ch_html = Channel.empty() - // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa @@ -29,7 +28,6 @@ workflow VISUALIZATION { .set { ch_msa_tree_data } - ch_optional_data.view() // // FOLDMASON VISUALISATION // @@ -38,7 +36,6 @@ workflow VISUALIZATION { ch_optional_data ) - ch_msa_tree_data .combine(FOLDMASON_CREATEDB.out.db, by:0) .multiMap{ @@ -51,13 +48,12 @@ workflow VISUALIZATION { ch_msa_db_tree } - ch_msa_db_tree.tree.view() - + ch_msa_db_tree.msa.view() FOLDMASON_MSA2LDDTREPORT( ch_msa_db_tree.msa, ch_msa_db_tree.db, ch_msa_db_tree.pdbs, - ch_msa_db_tree.tree + [[:],[]] ) ch_html = FOLDMASON_MSA2LDDTREPORT.out.html From 0a354f4d4877e9f8ee7d2def60eef830f893ae65 Mon Sep 17 00:00:00 2001 From: luisas Date: Mon, 9 Dec 2024 17:20:28 +0100 Subject: [PATCH 05/61] upd --- modules/nf-core/foldmason/easymsa/main.nf | 2 ++ subworkflows/local/align.nf | 4 +--- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/modules/nf-core/foldmason/easymsa/main.nf b/modules/nf-core/foldmason/easymsa/main.nf index 9712b96b..b3357364 100644 --- a/modules/nf-core/foldmason/easymsa/main.nf +++ b/modules/nf-core/foldmason/easymsa/main.nf @@ -31,6 +31,8 @@ process FOLDMASON_EASYMSA { $args \\ --threads $task.cpus + mv ${prefix}_aa.fa ${prefix}.fa + if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa pigz -p ${task.cpus} ${prefix}.fa diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 1fb5bcef..f9e1086b 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -372,17 +372,15 @@ workflow ALIGN { } - ch_msa.view() // ----------------- CONSENSUS ------------------ if(params.build_consensus){ ch_msa.map{ meta, msa -> [ meta["id"], msa]} .groupTuple() + .filter{ it[1].size() > 1 } .map{ id_meta, msas -> [ ["id": id_meta, "tree":"", "args_tree":"", "args_tree_clean":null, "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":null ], msas ]} .set{ ch_msa_consensus } - ch_msa_consensus.view() - CONSENSUS(ch_msa_consensus, [[:],[]], compress) ch_msa = ch_msa.mix(CONSENSUS.out.alignment) ch_versions = ch_versions.mix(CONSENSUS.out.versions.first()) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index d3dd64e4..12af446c 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -81,7 +81,7 @@ workflow PIPELINE_INITIALISATION { align_map["aligner"] = meta_clone["aligner"] align_map["args_aligner"] = Utils.check_required_args(meta_clone["aligner"], meta_clone["args_aligner"]) - align_map["args_aligner_clean"] = Utils.cleanArgs(align_map["args_aligner"]) + align_map["args_aligner_clean"] = Utils.cleanArgs(meta_clone.args_aligner) [ tree_map, align_map ] }.unique() From 37763b74c1165cd730e23d259a17ced0d9263bb3 Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 10 Dec 2024 17:53:49 +0100 Subject: [PATCH 06/61] pd --- assets/samplesheet.csv | 3 +- assets/toolsheet.csv | 3 +- modules.json | 14 ++ .../foldmason/createdb/environment.yml | 5 + .../foldmason/createdb/main.nf} | 11 +- modules/nf-core/foldmason/createdb/meta.yml | 48 +++++++ .../foldmason/createdb/tests/main.nf.test | 66 +++++++++ .../createdb/tests/main.nf.test.snap | 128 ++++++++++++++++++ .../foldmason/msa2lddtreport/environment.yml | 5 + .../foldmason/msa2lddtreport/main.nf} | 10 +- .../nf-core/foldmason/msa2lddtreport/meta.yml | 74 ++++++++++ .../msa2lddtreport/tests/main.nf.test | 101 ++++++++++++++ .../msa2lddtreport/tests/main.nf.test.snap | 68 ++++++++++ subworkflows/local/align.nf | 7 +- subworkflows/local/visualization.nf | 14 +- 15 files changed, 534 insertions(+), 23 deletions(-) create mode 100644 modules/nf-core/foldmason/createdb/environment.yml rename modules/{local/foldmason_createdb.nf => nf-core/foldmason/createdb/main.nf} (78%) create mode 100644 modules/nf-core/foldmason/createdb/meta.yml create mode 100644 modules/nf-core/foldmason/createdb/tests/main.nf.test create mode 100644 modules/nf-core/foldmason/createdb/tests/main.nf.test.snap create mode 100644 modules/nf-core/foldmason/msa2lddtreport/environment.yml rename modules/{local/foldmason_msa2lddtreport.nf => nf-core/foldmason/msa2lddtreport/main.nf} (82%) create mode 100644 modules/nf-core/foldmason/msa2lddtreport/meta.yml create mode 100644 modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test create mode 100644 modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test.snap diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index 34b76618..dda13367 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,3 +1,2 @@ id,fasta,reference,optional_data -seatoxin-ref,,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz -toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, \ No newline at end of file +seatoxin-ref,,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 2a779362..a5f1b6e7 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,2 +1,3 @@ tree,args_tree,aligner,args_aligner -FAMSA,,FOLDMASON, \ No newline at end of file +,,FOLDMASON, +FAMSA,,FAMSA, \ No newline at end of file diff --git a/modules.json b/modules.json index 204e7eff..7a9db7e2 100644 --- a/modules.json +++ b/modules.json @@ -55,6 +55,13 @@ "modules" ] }, + "foldmason/createdb": { + "branch": "master", + "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", + "installed_by": [ + "modules" + ] + }, "foldmason/easymsa": { "branch": "master", "git_sha": "8541ec46706d6610b032748fa51acf4b3094ced8", @@ -63,6 +70,13 @@ ], "patch": "modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff" }, + "foldmason/msa2lddtreport": { + "branch": "master", + "git_sha": "d3555a4a33ae94269b65f79f7066ac2fcb836005", + "installed_by": [ + "modules" + ] + }, "kalign/align": { "branch": "master", "git_sha": "cadb9bbfe56001ac421e0ee87808b0ccc754593a", diff --git a/modules/nf-core/foldmason/createdb/environment.yml b/modules/nf-core/foldmason/createdb/environment.yml new file mode 100644 index 00000000..80d4dd37 --- /dev/null +++ b/modules/nf-core/foldmason/createdb/environment.yml @@ -0,0 +1,5 @@ +channels: + - conda-forge + - bioconda +dependencies: + - bioconda::foldmason=2.7bd21ed diff --git a/modules/local/foldmason_createdb.nf b/modules/nf-core/foldmason/createdb/main.nf similarity index 78% rename from modules/local/foldmason_createdb.nf rename to modules/nf-core/foldmason/createdb/main.nf index f527ae64..c54b45f3 100644 --- a/modules/local/foldmason_createdb.nf +++ b/modules/nf-core/foldmason/createdb/main.nf @@ -1,17 +1,18 @@ process FOLDMASON_CREATEDB { tag "$meta.id" - label 'process_medium' + label 'process_low' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'oras://community.wave.seqera.io/library/foldmason:2.7bd21ed--a45f76ed12b391e6': + 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/a8/a88d162c3f39a1518d48c3faec235e6fcde750586da868b62fc5f0a08a89aa9d/data' : 'community.wave.seqera.io/library/foldmason:2.7bd21ed--e7f739473ad6578d' }" + input: - tuple val(meta) , path(pdbs) + tuple val(meta) , path(structures) output: tuple val(meta), path("${prefix}*"), emit: db - path "versions.yml" , emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -21,7 +22,7 @@ process FOLDMASON_CREATEDB { prefix = task.ext.prefix ?: "${meta.id}" """ foldmason createdb \\ - ${pdbs} \\ + ${structures} \\ ${prefix} \\ $args \\ --threads $task.cpus diff --git a/modules/nf-core/foldmason/createdb/meta.yml b/modules/nf-core/foldmason/createdb/meta.yml new file mode 100644 index 00000000..fd47efe2 --- /dev/null +++ b/modules/nf-core/foldmason/createdb/meta.yml @@ -0,0 +1,48 @@ +name: "foldmason_createdb" +description: Creates a database for Foldmason. +keywords: + - alignment + - MSA + - genomics + - structure +tools: + - "foldmason": + description: "Multiple Protein Structure Alignment at Scale with FoldMason" + homepage: "https://github.com/steineggerlab/foldmason" + documentation: "https://github.com/steineggerlab/foldmason" + tool_dev_url: "https://github.com/steineggerlab/foldmason" + doi: "10.1101/2024.08.01.606130" + licence: ["GPL v3"] + identifier: biotools:foldmason + +input: + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - structures: + type: file + description: Input protein structures in `PDB` or `mmCIF` format. + pattern: "*.{pdb,mmcif}" + +output: + - db: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - "${prefix}*": + type: file + description: All database files created by Foldmason + pattern: "*" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@luisas" +maintainers: + - "@luisas" diff --git a/modules/nf-core/foldmason/createdb/tests/main.nf.test b/modules/nf-core/foldmason/createdb/tests/main.nf.test new file mode 100644 index 00000000..9ac567a7 --- /dev/null +++ b/modules/nf-core/foldmason/createdb/tests/main.nf.test @@ -0,0 +1,66 @@ +nextflow_process { + + name "Test Process FOLDMASON_CREATEDB" + script "../main.nf" + process "FOLDMASON_CREATEDB" + + tag "modules" + tag "modules_nfcore" + tag "foldmason" + tag "foldmason/createdb" + tag "untar" + + setup { + + run("UNTAR") { + script "../../../../../modules/nf-core/untar/main.nf" + process { + """ + archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/af2_structures/seatoxin-ref.tar.gz", checkIfExists: true) + input[0] = Channel.of(tuple([id:'test'], archive)) + """ + } + } + } + + test("seatoxin") { + + when { + + process { + """ + input[0] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("seatoxin - stub ") { + + when { + + process { + """ + input[0] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/foldmason/createdb/tests/main.nf.test.snap b/modules/nf-core/foldmason/createdb/tests/main.nf.test.snap new file mode 100644 index 00000000..dce5175d --- /dev/null +++ b/modules/nf-core/foldmason/createdb/tests/main.nf.test.snap @@ -0,0 +1,128 @@ +{ + "seatoxin - stub ": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + [ + "test:md5,941321067eae439b4a8ccf6425d84751", + "test.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015", + "test.lookup:md5,83047fddf9b6fbaa99f00cdf5a7dd274", + "test.source:md5,7968a6cb6577ead230c31910380af948", + "test_ca:md5,2738c516c1a15238a5c62c4ba6dee0b9", + "test_ca.dbtype:md5,3fd85f9ee7ca8882c8caa747d0eef0b3", + "test_ca.index:md5,cfdf544c3aa6d7e2034e4a01dac1d0ba", + "test_h:md5,ab9ce99a99fc6ba6a98c4460410b6a16", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,dc7c33ddb6a3dc54ad033120ef4c9af4", + "test_ss:md5,75d329b63c0383c3e43090ba89238e14", + "test_ss.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test_ss.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015" + ] + ] + ], + "1": [ + "versions.yml:md5,6ebe56979a45b356d374cfc65c8a2b45" + ], + "db": [ + [ + { + "id": "test" + }, + [ + "test:md5,941321067eae439b4a8ccf6425d84751", + "test.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015", + "test.lookup:md5,83047fddf9b6fbaa99f00cdf5a7dd274", + "test.source:md5,7968a6cb6577ead230c31910380af948", + "test_ca:md5,2738c516c1a15238a5c62c4ba6dee0b9", + "test_ca.dbtype:md5,3fd85f9ee7ca8882c8caa747d0eef0b3", + "test_ca.index:md5,cfdf544c3aa6d7e2034e4a01dac1d0ba", + "test_h:md5,ab9ce99a99fc6ba6a98c4460410b6a16", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,dc7c33ddb6a3dc54ad033120ef4c9af4", + "test_ss:md5,75d329b63c0383c3e43090ba89238e14", + "test_ss.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test_ss.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015" + ] + ] + ], + "versions": [ + "versions.yml:md5,6ebe56979a45b356d374cfc65c8a2b45" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-09T15:11:27.426024133" + }, + "seatoxin": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + [ + "test:md5,941321067eae439b4a8ccf6425d84751", + "test.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015", + "test.lookup:md5,83047fddf9b6fbaa99f00cdf5a7dd274", + "test.source:md5,7968a6cb6577ead230c31910380af948", + "test_ca:md5,2738c516c1a15238a5c62c4ba6dee0b9", + "test_ca.dbtype:md5,3fd85f9ee7ca8882c8caa747d0eef0b3", + "test_ca.index:md5,cfdf544c3aa6d7e2034e4a01dac1d0ba", + "test_h:md5,ab9ce99a99fc6ba6a98c4460410b6a16", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,dc7c33ddb6a3dc54ad033120ef4c9af4", + "test_ss:md5,75d329b63c0383c3e43090ba89238e14", + "test_ss.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test_ss.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015" + ] + ] + ], + "1": [ + "versions.yml:md5,6ebe56979a45b356d374cfc65c8a2b45" + ], + "db": [ + [ + { + "id": "test" + }, + [ + "test:md5,941321067eae439b4a8ccf6425d84751", + "test.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015", + "test.lookup:md5,83047fddf9b6fbaa99f00cdf5a7dd274", + "test.source:md5,7968a6cb6577ead230c31910380af948", + "test_ca:md5,2738c516c1a15238a5c62c4ba6dee0b9", + "test_ca.dbtype:md5,3fd85f9ee7ca8882c8caa747d0eef0b3", + "test_ca.index:md5,cfdf544c3aa6d7e2034e4a01dac1d0ba", + "test_h:md5,ab9ce99a99fc6ba6a98c4460410b6a16", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,dc7c33ddb6a3dc54ad033120ef4c9af4", + "test_ss:md5,75d329b63c0383c3e43090ba89238e14", + "test_ss.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test_ss.index:md5,8d3c65fcda8b216fff2f1eb2c4dcc015" + ] + ] + ], + "versions": [ + "versions.yml:md5,6ebe56979a45b356d374cfc65c8a2b45" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-09T15:11:15.375341633" + } +} \ No newline at end of file diff --git a/modules/nf-core/foldmason/msa2lddtreport/environment.yml b/modules/nf-core/foldmason/msa2lddtreport/environment.yml new file mode 100644 index 00000000..80d4dd37 --- /dev/null +++ b/modules/nf-core/foldmason/msa2lddtreport/environment.yml @@ -0,0 +1,5 @@ +channels: + - conda-forge + - bioconda +dependencies: + - bioconda::foldmason=2.7bd21ed diff --git a/modules/local/foldmason_msa2lddtreport.nf b/modules/nf-core/foldmason/msa2lddtreport/main.nf similarity index 82% rename from modules/local/foldmason_msa2lddtreport.nf rename to modules/nf-core/foldmason/msa2lddtreport/main.nf index 38315582..e07a7552 100644 --- a/modules/local/foldmason_msa2lddtreport.nf +++ b/modules/nf-core/foldmason/msa2lddtreport/main.nf @@ -4,13 +4,13 @@ process FOLDMASON_MSA2LDDTREPORT { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'oras://community.wave.seqera.io/library/foldmason:2.7bd21ed--a45f76ed12b391e6': + 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/a8/a88d162c3f39a1518d48c3faec235e6fcde750586da868b62fc5f0a08a89aa9d/data' : 'community.wave.seqera.io/library/foldmason:2.7bd21ed--e7f739473ad6578d' }" input: - tuple val(meta) , path(msa) - tuple val(meta2) , path(db) - tuple val(meta3) , path(pdbs) - tuple val(meta4) , path(tree) + tuple val(meta) , path(msa) + tuple val(meta2), path(db) + tuple val(meta3), path(pdbs) + tuple val(meta4), path(tree) output: tuple val(meta), path("${prefix}.html"), emit: html diff --git a/modules/nf-core/foldmason/msa2lddtreport/meta.yml b/modules/nf-core/foldmason/msa2lddtreport/meta.yml new file mode 100644 index 00000000..cf9749ac --- /dev/null +++ b/modules/nf-core/foldmason/msa2lddtreport/meta.yml @@ -0,0 +1,74 @@ +name: "foldmason_msa2lddtreport" +description: Renders a visualization report using foldmason +keywords: + - alignment + - MSA + - genomics + - structure +tools: + - "foldmason": + description: "Multiple Protein Structure Alignment at Scale with FoldMason" + homepage: "https://github.com/steineggerlab/foldmason" + documentation: "https://github.com/steineggerlab/foldmason" + tool_dev_url: "https://github.com/steineggerlab/foldmason" + doi: "10.1101/2024.08.01.606130" + licence: ["GPL v3"] + identifier: biotools:foldmason + +input: + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - msa: + type: file + description: Input alignment file. + pattern: "*.{fa,fasta,aln}" + - - meta2: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - db: + type: file + description: Input foldmason database. + pattern: "*" + - - meta3: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - pdbs: + type: file + description: Protein structures used for the visualization. + pattern: "*.{pdb}" + - - meta4: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - tree: + type: file + description: Guide tree used for the visualization . + pattern: "*.{nwk,dnd}" +output: + - html: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - "${prefix}.html": + type: file + description: HTML file with the foldmason visualization + pattern: "*.{html}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@luisas" +maintainers: + - "@luisas" diff --git a/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test b/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test new file mode 100644 index 00000000..b92c05d0 --- /dev/null +++ b/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test @@ -0,0 +1,101 @@ +nextflow_process { + + name "Test Process FOLDMASON_MSA2LDDTREPORT" + script "../main.nf" + process "FOLDMASON_MSA2LDDTREPORT" + + tag "modules" + tag "modules_nfcore" + tag "foldmason" + tag "foldmason/msa2lddtreport" + tag "foldmason/createdb" + tag "untar" + tag "famsa/guidetree" + + + setup{ + run("UNTAR") { + script "../../../../../modules/nf-core/untar/main.nf" + process { + """ + archive = file("https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/af2_structures/seatoxin-ref.tar.gz", checkIfExists: true) + input[0] = Channel.of(tuple([id:'test'], archive)) + """ + } + } + + run("FAMSA_GUIDETREE") { + script "../../../../../modules/nf-core/famsa/guidetree/main.nf" + process { + """ + input[0] = [ [ id:'test_tree' ], // meta map + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/setoxin-ref.fa", checkIfExists: true) + ] + """ + } + } + + run("FOLDMASON_CREATEDB") { + script "../../../../../modules/nf-core/foldmason/createdb/main.nf" + process { + """ + input[0] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} + """ + } + } + + + } + + test("seatoxin") { + + + when { + process { + """ + input[0] =[ [ id:'test' ], // meta map + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/setoxin.ref", checkIfExists: true) + ] + input[1] = FOLDMASON_CREATEDB.out.db.collect{ meta, db -> db }.map{ db -> [[ id: 'test'], db]} + input[2] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} + input[3] = FAMSA_GUIDETREE.out.tree.collect{ meta, tree -> tree }.map{ tree -> [[ id: 'test_tree'], tree]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("seatixin - stub") { + + options "-stub" + + when { + process { + """ + input[0] =[ [ id:'test_tree' ], // meta map + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/setoxin.ref", checkIfExists: true) + ] + input[1] = FOLDMASON_CREATEDB.out.db.collect{ meta, db -> db }.map{ db -> [[ id: 'test'], db]} + input[2] = UNTAR.out.untar.map { meta,dir -> [meta, file(dir).listFiles().collect()]} + input[3] = FAMSA_GUIDETREE.out.tree.collect{ meta, tree -> tree }.map{ tree -> [[ id: 'test_tree'], tree]} + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test.snap b/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test.snap new file mode 100644 index 00000000..da11cfad --- /dev/null +++ b/modules/nf-core/foldmason/msa2lddtreport/tests/main.nf.test.snap @@ -0,0 +1,68 @@ +{ + "seatixin - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_tree" + }, + "test_tree.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,ed922d0faa7a3e3c8171a05296939468" + ], + "html": [ + [ + { + "id": "test_tree" + }, + "test_tree.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,ed922d0faa7a3e3c8171a05296939468" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-10T09:36:23.360594258" + }, + "seatoxin": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.html:md5,7a90a8e674dc45ce4181498b8f53b519" + ] + ], + "1": [ + "versions.yml:md5,ed922d0faa7a3e3c8171a05296939468" + ], + "html": [ + [ + { + "id": "test" + }, + "test.html:md5,7a90a8e674dc45ce4181498b8f53b519" + ] + ], + "versions": [ + "versions.yml:md5,ed922d0faa7a3e3c8171a05296939468" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-10T09:54:03.711567262" + } +} \ No newline at end of file diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index f9e1086b..59538c5b 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -121,10 +121,13 @@ workflow ALIGN { metadependency, template, dependency, metatree, metaalign -> [ metadependency+metatree , metaalign, template, dependency ] } - .join(trees, by: 0) + .join(trees, by: 0, remainder: true) + .filter{ + it.size() == 5 + } .map { metratreeanddep, metaalign, template, dependency, tree -> - [ metratreeanddep+metaalign, tree, template, dependency ] + tree ? [ metratreeanddep+metaalign, tree, template, dependency ]:[ metratreeanddep+metaalign, [], template, dependency ] } .branch { foldmason: it[0]["aligner"] == "FOLDMASON" diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index c11d5faf..dec524a8 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -1,5 +1,5 @@ -include {FOLDMASON_CREATEDB } from '../../modules/local/foldmason_createdb.nf' -include {FOLDMASON_MSA2LDDTREPORT } from '../../modules/local/foldmason_msa2lddtreport.nf' +include {FOLDMASON_CREATEDB } from '../../modules/nf-core/foldmason/createdb/main' +include {FOLDMASON_MSA2LDDTREPORT } from '../../modules/nf-core/foldmason/msa2lddtreport/main' workflow VISUALIZATION { @@ -13,21 +13,20 @@ workflow VISUALIZATION { ch_versions = Channel.empty() ch_html = Channel.empty() + // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa .map{ meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] } - .join( ch_trees, by:0, remainder: true) - .filter { it.size() == 4 } + .join(ch_trees, by: [0], remainder:true ).view() .map{ tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] } - .join( ch_optional_data, by:0) + .cross( ch_optional_data) .set { ch_msa_tree_data } - // // FOLDMASON VISUALISATION // @@ -37,7 +36,7 @@ workflow VISUALIZATION { ) ch_msa_tree_data - .combine(FOLDMASON_CREATEDB.out.db, by:0) + .combine(FOLDMASON_CREATEDB.out.db.collect(), by:0) .multiMap{ id, meta, msafile, treefile, pdb, dbfiles -> msa: [meta, msafile] @@ -48,7 +47,6 @@ workflow VISUALIZATION { ch_msa_db_tree } - ch_msa_db_tree.msa.view() FOLDMASON_MSA2LDDTREPORT( ch_msa_db_tree.msa, ch_msa_db_tree.db, From 058ab34c418beae454d83ee3e2bebfb7a49fc8dd Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 11 Dec 2024 12:53:56 +0100 Subject: [PATCH 07/61] fix bug --- assets/samplesheet.csv | 2 +- subworkflows/local/visualization.nf | 7 +++---- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index dda13367..cc478c4c 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,2 +1,2 @@ id,fasta,reference,optional_data -seatoxin-ref,,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file +seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index dec524a8..037a4e1b 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -13,19 +13,18 @@ workflow VISUALIZATION { ch_versions = Channel.empty() ch_html = Channel.empty() - // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa .map{ meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] } - .join(ch_trees, by: [0], remainder:true ).view() + .join(ch_trees, by: [0], remainder:true ) .map{ tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] } - .cross( ch_optional_data) - .set { ch_msa_tree_data } + .combine( ch_optional_data, by: [0]) + .set{ ch_msa_tree_data } // // FOLDMASON VISUALISATION From 3b01ff243310da28b8bd56cdf9a02e46bb2418b3 Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 11 Dec 2024 17:27:07 +0100 Subject: [PATCH 08/61] add --- assets/samplesheet.csv | 3 ++- assets/toolsheet.csv | 3 ++- bin/shiny_app/shiny_app.py | 6 +++--- conf/modules.config | 20 +++++++++---------- subworkflows/local/align.nf | 1 + .../main.nf | 11 +++++++++- subworkflows/local/visualization.nf | 2 ++ 7 files changed, 30 insertions(+), 16 deletions(-) diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index cc478c4c..d8b90e2c 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,2 +1,3 @@ id,fasta,reference,optional_data -seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file +seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz +toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, \ No newline at end of file diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index a5f1b6e7..2ae15365 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,3 +1,4 @@ tree,args_tree,aligner,args_aligner ,,FOLDMASON, -FAMSA,,FAMSA, \ No newline at end of file +FAMSA,,FAMSA, +FAMSA,,FOLDMASON, \ No newline at end of file diff --git a/bin/shiny_app/shiny_app.py b/bin/shiny_app/shiny_app.py index 77c395ee..dd79529f 100644 --- a/bin/shiny_app/shiny_app.py +++ b/bin/shiny_app/shiny_app.py @@ -30,9 +30,9 @@ sys.exit(1) def merge_tree_args(row): - if str(row["tree"]) == "nan": + if str(row["tree"]) == "DEFAULT": return "None" - elif str(row["args_tree"]) == "nan": + elif str(row["args_tree"]) == "default": return str(row["tree"]) + " ()" else: return str(row["tree"]) + " (" + str(row["args_tree"]) + ")" @@ -42,7 +42,7 @@ def merge_tree_args(row): def merge_aligner_args(row): if str(row["aligner"]) == "nan": return "None" - elif str(row["args_aligner"]) == "nan": + elif str(row["args_aligner"]) == "default": return str(row["aligner"]) + " ()" else: return str(row["aligner"]) + " (" + str(row["args_aligner"]) + ")" diff --git a/conf/modules.config b/conf/modules.config index 6a7c1433..b026fd56 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -74,7 +74,7 @@ meta.args_tree ? "args: ${meta.args_tree}" : "" ].join(' ').trim() } - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}" } ext.args = { "${meta.args_tree}" == "null" ? '' : "${meta.args_tree}" } publishDir = [ path: { "${params.outdir}/trees/${meta.id}" }, @@ -99,7 +99,7 @@ meta.args_aligner ? "args: ${meta.args_aligner}" : "" ].join(' ').trim() } - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } ext.args = { "${meta.args_aligner}" == "null" ? '' : "${meta.args_aligner}" } if(params.skip_compression){ publishDir = [ @@ -119,7 +119,7 @@ meta.args_aligner ? "args: ${meta.args_aligner}" : "" ].join(' ').trim() } - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } ext.args = { "${meta.args_aligner}" == "null" ? '' : "${meta.args_aligner}" } if(params.skip_compression){ publishDir = [ @@ -174,21 +174,21 @@ // withName: 'PARSE_IRMSD' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_irmsd" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_irmsd" } } withName: 'TCOFFEE_ALNCOMPARE_SP' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_sp" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_sp" } ext.args = "-compare_mode sp" } withName: 'TCOFFEE_ALNCOMPARE_TC' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_tc" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_tc" } ext.args = "-compare_mode tc" } withName: 'TCOFFEE_IRMSD' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_irmsd" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_irmsd" } publishDir = [ path: { "${params.outdir}/evaluation/${task.process.tokenize(':')[-1].toLowerCase()}" }, mode: params.publish_dir_mode, @@ -198,7 +198,7 @@ } withName: "CALC_GAPS" { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_gaps" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_gaps" } } withName: "CONCAT_IRMSD" { @@ -222,7 +222,7 @@ } withName: 'TCOFFEE_TCS' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_tcs" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}_tcs" } publishDir = [ path: { "${params.outdir}/evaluation/${task.process.tokenize(':')[-1].toLowerCase()}" }, mode: params.publish_dir_mode, @@ -274,7 +274,7 @@ // Visualization // withName: 'FOLDMASON_MSA2LDDTREPORT' { - ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.argstree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } + ext.prefix = { "${meta.id}_${meta.tree}-args-${meta.args_tree_clean}_${meta.aligner}-args-${meta.args_aligner_clean}" } publishDir = [ path: { "${params.outdir}/visualization" }, mode: params.publish_dir_mode, diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 59538c5b..c8520618 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -49,6 +49,7 @@ workflow ALIGN { } .set { ch_tools_split } + ch_tools.view() // ------------------------------------------------ // Compute the required trees // ------------------------------------------------ diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 12af446c..4c41253f 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -357,12 +357,21 @@ class Utils { // if clearnArgs is empty, return "" if (cleanArgs == null || cleanArgs == "") { - return "" + return "default" }else{ return cleanArgs } } + public static clean_tree(argsTree){ + + def tree = argsTree.toString() + if(tree == null || tree == "" || tree == "null"){ + return "DEFAULT" + } + return tree + } + public static fix_args(tool,args,tool_to_be_checked, required_flag, default_value) { /* This function checks if the required_flag is present in the args string for the tool_to_be_checked. diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 037a4e1b..c2281650 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -13,6 +13,8 @@ workflow VISUALIZATION { ch_versions = Channel.empty() ch_html = Channel.empty() + + ch_msa.view() // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa From 9be57f0013514203dcb4a55cab3bbc5a4add9b4a Mon Sep 17 00:00:00 2001 From: luisas Date: Thu, 12 Dec 2024 17:13:30 +0100 Subject: [PATCH 09/61] update configuaration --- conf/test.config | 2 +- conf/test_full.config | 4 ++-- conf/test_parameters.config | 2 +- conf/test_pdb.config | 2 +- conf/test_small.config | 2 +- 5 files changed, 6 insertions(+), 6 deletions(-) diff --git a/conf/test.config b/conf/test.config index a9e1502c..ee9cf66c 100644 --- a/conf/test.config +++ b/conf/test.config @@ -35,6 +35,6 @@ params { build_consensus = true // Input data - input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_test_af2.csv' + input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.1/samplesheet_test_af2.csv' tools = params.pipelines_testdata_base_path + 'multiplesequencealign/toolsheet/v1.0/toolsheet_full.csv' } diff --git a/conf/test_full.config b/conf/test_full.config index 83154c7c..2ee5ec7e 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -13,7 +13,7 @@ process { resourceLimits = [ cpus: 4, memory: '15.GB', - time: 4.h' + time: '4.h' ] } @@ -36,6 +36,6 @@ params { build_consensus = true // Input data for full size test - input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_full.csv' + input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.1/samplesheet_full.csv' tools = params.pipelines_testdata_base_path + 'multiplesequencealign/toolsheet/v1.0/toolsheet_full.csv' } diff --git a/conf/test_parameters.config b/conf/test_parameters.config index 2eded35e..51e37ae0 100644 --- a/conf/test_parameters.config +++ b/conf/test_parameters.config @@ -25,6 +25,6 @@ params { skip_compression = false // Input data - input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_test_af2.csv' + input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.1/samplesheet_test_af2.csv' tools = params.pipelines_testdata_base_path + 'multiplesequencealign/toolsheet/v1.0/toolsheet_full.csv' } diff --git a/conf/test_pdb.config b/conf/test_pdb.config index b958bd67..f55ddf7f 100644 --- a/conf/test_pdb.config +++ b/conf/test_pdb.config @@ -33,6 +33,6 @@ params { calc_tcs = false // Input data - input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_test.csv' + input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.1/samplesheet_test.csv' tools = params.pipelines_testdata_base_path + 'multiplesequencealign/toolsheet/v1.0/toolsheet_structural.csv' } diff --git a/conf/test_small.config b/conf/test_small.config index 7ee4fc78..956900a8 100644 --- a/conf/test_small.config +++ b/conf/test_small.config @@ -35,6 +35,6 @@ params { build_consensus = true // Input data for full size test - input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.0/samplesheet_test_af2.csv' + input = params.pipelines_testdata_base_path + 'multiplesequencealign/samplesheet/v1.1/samplesheet_test_af2.csv' tools = params.pipelines_testdata_base_path + 'multiplesequencealign/toolsheet/v1.0/toolsheet_small.csv' } From fb86335d09e98f5c7ca191ca8262f43c67e1c044 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 11:53:11 +0100 Subject: [PATCH 10/61] fix naming scheme --- subworkflows/local/align.nf | 2 +- .../main.nf | 2 +- udo systemctl enable docker | 21 ------------------- 3 files changed, 2 insertions(+), 23 deletions(-) delete mode 100644 udo systemctl enable docker diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index c8520618..657f717d 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -382,7 +382,7 @@ workflow ALIGN { ch_msa.map{ meta, msa -> [ meta["id"], msa]} .groupTuple() .filter{ it[1].size() > 1 } - .map{ id_meta, msas -> [ ["id": id_meta, "tree":"", "args_tree":"", "args_tree_clean":null, "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":null ], msas ]} + .map{ id_meta, msas -> [ ["id": id_meta, "tree":"DEFAULT", "args_tree":"", "args_tree_clean":"default", "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":"default" ], msas ]} .set{ ch_msa_consensus } CONSENSUS(ch_msa_consensus, [[:],[]], compress) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 4c41253f..3951136c 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -75,7 +75,7 @@ workflow PIPELINE_INITIALISATION { def tree_map = [:] def align_map = [:] - tree_map["tree"] = meta_clone["tree"] + tree_map["tree"] = Utils.clean_tree(meta_clone["tree"]) tree_map["args_tree"] = meta_clone["args_tree"] tree_map["args_tree_clean"] = Utils.cleanArgs(meta_clone.args_tree) diff --git a/udo systemctl enable docker b/udo systemctl enable docker deleted file mode 100644 index 476b9dc8..00000000 --- a/udo systemctl enable docker +++ /dev/null @@ -1,21 +0,0 @@ -● docker.service - Docker Application Container Engine - Loaded: loaded (/lib/systemd/system/docker.service; enabled; vendor preset: enabled) - Active: active (running) since Thu 2024-12-05 10:54:31 CET; 50s ago -TriggeredBy: ● docker.socket - Docs: https://docs.docker.com - Main PID: 547336 (dockerd) - Tasks: 12 - Memory: 29.6M - CGroup: /system.slice/docker.service - └─547336 /usr/bin/dockerd -H fd:// --containerd=/run/containerd/containerd.sock - -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR systemd[1]: Starting Docker Application Container Engine... -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.616479842+01:00" level=info msg="Starting up" -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.617217460+01:00" level=info msg="detected 127.0.0.53 nameserver, assuming systemd-resolved, so using resolv.conf: /run/systemd/resolve/resolv.conf" -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.688746687+01:00" level=info msg="Loading containers: start." -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.755640983+01:00" level=info msg="Default bridge (docker0) is assigned with an IP address 10.220.0.0/24. Daemon option --bip can be used to set a preferred IP address" -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.788831417+01:00" level=info msg="Loading containers: done." -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.811014156+01:00" level=info msg="Docker daemon" commit=41ca978 containerd-snapshotter=false storage-driver=overlay2 version=27.3.1 -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.811239366+01:00" level=info msg="Daemon has completed initialization" -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR dockerd[547336]: time="2024-12-05T10:54:31.859048276+01:00" level=info msg="API listen on /run/docker.sock" -dic 05 10:54:31 luisasantus-HP-EliteDesk-800-G5-TWR systemd[1]: Started Docker Application Container Engine. 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Some aligners use guide trees to define the order in which the sequences are aligned. 3. **Align**: (Required) Aligns the sequences with a chosen tool (list available in [usage](docs/usage.md#3-align)). 4. **Evaluate**: (Optional) Evaluates the generated alignments with different metrics: Sum Of Pairs (SoP), Total Column score (TC), iRMSD, Total Consistency Score (TCS), etc. -5. **Report**: Reports the collected information of the runs in a Shiny app and a summary table in MultiQC. +5. **Report**: Reports the collected information of the runs in a Shiny app and a summary table in MultiQC. Optionally, it can also render the [Foldmason](https://github.com/steineggerlab/foldmason) MSA visualization in html format. ## Usage diff --git a/docs/usage.md b/docs/usage.md index 09a793fd..7f8182fe 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -91,6 +91,8 @@ The provided structures (see samplesheet) are used to evaluate the quality of th Finally, a summary table with all the computed statistics and evaluations is reported in MultiQC (skip by using `--skip_multiqc`). Moreover, a Shiny app is generated with interactive summary plots (skip with `--skip_shiny`). +If structures are provided, the [Foldmason](https://github.com/steineggerlab/foldmason) visualizatin will be rendered (skip with `--skip_visualisation`). + :::warning You will need to have [Shiny](https://shiny.posit.co/py/) installed to run it! See [output documentation](https://nf-co.re/multiplesequencealign/output) for more info. ::: From 2388c2028cbe6b9e381db22e0aa45a581875de37 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 12:19:10 +0100 Subject: [PATCH 13/61] clean --- assets/samplesheet.csv | 2 +- assets/toolsheet.csv | 1 - subworkflows/local/compute_trees.nf | 3 +- test.csv | 3 - test_merged.csv | 1 - test_merging.groovy | 129 ---------------------------- 6 files changed, 3 insertions(+), 136 deletions(-) delete mode 100644 test.csv delete mode 100644 test_merged.csv delete mode 100644 test_merging.groovy diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index d8b90e2c..b761e295 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,3 +1,3 @@ id,fasta,reference,optional_data seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz -toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, \ No newline at end of file +toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 2ae15365..7a3377ff 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,4 +1,3 @@ tree,args_tree,aligner,args_aligner ,,FOLDMASON, FAMSA,,FAMSA, -FAMSA,,FOLDMASON, \ No newline at end of file diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index 406b91c4..b75cc653 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -33,7 +33,8 @@ workflow COMPUTE_TREES { it -> [it[0], it[2]] }.set { ch_optional_data_no_fasta } - CUSTOM_PDBSTOFASTA(ch_optional_data_no_fasta) + CUSTOM_PDBSTOFASTA(ch_optional_data_no_fasta) + ch_versions = ch_versions.mix(CUSTOM_PDBSTOFASTA.out.versions) if(!params.skip_preprocessing){ FASTAVALIDATOR(CUSTOM_PDBSTOFASTA.out.fasta) diff --git a/test.csv b/test.csv deleted file mode 100644 index 32b52aab..00000000 --- a/test.csv +++ /dev/null @@ -1,3 +0,0 @@ -id,fasta,length -1,seq1,100 -2,seq2,200 diff --git a/test_merged.csv b/test_merged.csv deleted file mode 100644 index 5859d151..00000000 --- a/test_merged.csv +++ /dev/null @@ -1 +0,0 @@ -[id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,total_gaps,avg_gaps,tc,sp,TCS, seatoxin-ref,47.0,48.0,49,5,46.20,CLUSTALO,,,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,-reg_-reg_method_famsa_msa_-reg_nseq_1000_-output_fasta_aln,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,MAFFT,,,35,7,59.2,86.3,811, seatoxin-ref,47.0,48.0,49,5,46.20,FAMSA,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,FAMSA,,,20,4,46.9,81.0,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,TCOFFEE,-output fasta_aln,-output_fasta_aln,20,4,51.0,81.9,827, seatoxin-ref,47.0,48.0,49,5,46.20,,,,CLUSTALO,,,20,4,51.0,81.9,835, seatoxin-ref,47.0,48.0,49,5,46.20,,,,MAGUS,,,35,7,55.1,85.4,813, seatoxin-ref,47.0,48.0,49,5,46.20,,,,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3_-reg_-reg_method_famsa_msa_-output_fasta_aln,20,4,46.9,81.7,834, seatoxin-ref,47.0,48.0,49,5,46.20,,,null,CONSENSUS,,null,35,7,59.2,85.4,819, toxin-ref,63.5,61.0,74,20,44.45,CLUSTALO,,,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,-reg_-reg_method_famsa_msa_-reg_nseq_1000_-output_fasta_aln,330,16.5,61.0,89.3,802, toxin-ref,63.5,61.0,74,20,44.45,FAMSA,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,,310,15.5,51.9,89.2,810, toxin-ref,63.5,61.0,74,20,44.45,,,,CLUSTALO,,,290,14.5,64.9,92.2,801, toxin-ref,63.5,61.0,74,20,44.45,,,,MAGUS,,,310,15.5,61.0,94.8,814, toxin-ref,63.5,61.0,74,20,44.45,,,,MAFFT,,,310,15.5,54.5,89.4,796, toxin-ref,63.5,61.0,74,20,44.45,,,,FAMSA,,,330,16.5,61.0,89.3,802, toxin-ref,63.5,61.0,74,20,44.45,,,,TCOFFEE,-output fasta_aln,-output_fasta_aln,310,15.5,54.5,92.5,826, toxin-ref,63.5,61.0,74,20,44.45,,,,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3_-reg_-reg_method_famsa_msa_-output_fasta_aln,290,14.5,54.5,92.5,801, toxin-ref,63.5,61.0,74,20,44.45,,,,MUSCLE5,,,310,15.5,63.6,93.8,815, toxin-ref,63.5,61.0,74,20,44.45,,,null,CONSENSUS,,null,290,14.5,62.3,95.0,815] \ No newline at end of file diff --git a/test_merging.groovy b/test_merging.groovy deleted file mode 100644 index 5066bb6d..00000000 --- a/test_merging.groovy +++ /dev/null @@ -1,129 +0,0 @@ -@Grab('com.xlson.groovycsv:groovycsv:1.3') -import static com.xlson.groovycsv.CsvParser.parseCsv - -def cleanTrace(trace) { - // Convert each row into a mutable map for dynamic property addition - def cleanedTrace = trace.collect { row -> - def mutableRow = row.toMap() - - // Extract the tag from the 'name' column using a regex pattern - def tagMatch = (mutableRow.name =~ /\((.*)\)/) - mutableRow.tag = tagMatch ? tagMatch[0][1] : null - - // Extract 'id' and 'args' from the tag safely - mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() - mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : null } - - // Process the 'full_name' to extract workflow and process details - mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() - def nameParts = mutableRow.full_name?.tokenize(':') ?: [] - mutableRow.process = nameParts ? nameParts.last() : null - mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null - - // Replace "null" strings with actual null values - mutableRow.each { key, value -> - if (value == 'null') { - mutableRow[key] = null - } - } - - return mutableRow - } - - // Return the cleaned trace - return cleanedTrace.findAll { it != null } -} - -// Utility function to convert time strings to minutes -def convertTime(String timeStr) { - def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ - def matcher = timeStr.trim() =~ pattern - - if (!matcher.matches()) { - throw new IllegalArgumentException("Time string is not in the correct format: $timeStr") - } - - def hours = matcher.group('hours')?.toDouble() ?: 0.0 - def minutes = matcher.group('minutes')?.toDouble() ?: 0.0 - def seconds = matcher.group('seconds')?.toDouble() ?: 0.0 - def milliseconds = matcher.group('milliseconds')?.toDouble() ?: 0.0 - - return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) -} - -// Utility function to convert memory to GB -def convertMemory(String memory) { - if (!memory) return null - - if (memory.contains("GB")) { - return memory.replace("GB", "").toDouble() - } else if (memory.contains("MB")) { - return memory.replace("MB", "").toDouble() / 1000 - } else if (memory.contains("KB")) { - return memory.replace("KB", "").toDouble() / 1000000 - } - return null -} - -// Prepare trace trees -def prepTreeTrace(trace) { - def traceTrees = trace.findAll { it.subworkflow == "COMPUTE_TREES" } - traceTrees.each { row -> - row.args_tree = row.args - row.tree = row.process.replace("_GUIDETREE", "") - row.time_tree = convertTime(row.realtime) - row.memory_tree = convertMemory(row.rss) - row.cpus_tree = row.cpus - } - return traceTrees -} - -// Prepare align traces -def prepAlignTrace(trace) { - def traceAlign = trace.findAll { it.subworkflow == "ALIGN" } - traceAlign.each { row -> - row.args_aligner = row.args - row.aligner = row.process.replace("_ALIGN", "") - row.time_align = convertTime(row.realtime) - row.memory_align = convertMemory(row.rss) - row.cpus_align = row.cpus - } - return traceAlign -} - -def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ - - // Read the summary file with the scientific evaluation - def data = new File(summary_file).readLines() - - // Identify and parse the latest trace file - def trace_file = new File("${trace_dir_path}").listFiles().findAll { it.name.startsWith("execution_trace") }.sort { -it.lastModified() }.take(1)[0] - - // Keep only the lines that report running times related to evaluation - def header = trace_file.readLines()[0].replaceAll("\t", ",") - def trace_file_align = trace_file.readLines().findAll { it.contains("CACHED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") - def trace = header + "\n" + trace_file_align - def trace_csv = parseCsv(trace) - - def cleanTraceData = cleanTrace(trace_csv) - def traceTrees = prepTreeTrace(cleanTraceData) - def traceAlign = prepAlignTrace(cleanTraceData) - - def mergedData = [] - data.each { row -> - def treeMatch = traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree == row.args_tree } - def alignMatch = traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner == row.args_aligner } - def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) - mergedData << mergedRow - } - new File(outFileName).withWriter { writer -> writer.write(mergedData as String) } - -} - -outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" - -def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" -def outFileName = "${outdir}/../test_merged.csv" -def trace_dir_path = "${outdir}/pipeline_info/" - -merge_summary_and_traces(summary_file, trace_dir_path, outFileName) \ No newline at end of file From 9f230645f538df7086c856795196c3d446321007 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 12:40:19 +0100 Subject: [PATCH 14/61] fix linting --- modules.json | 145 +++------- modules/nf-core/clustalo/align/main.nf | 2 +- .../nf-core/foldmason/easymsa/environment.yml | 4 +- .../foldmason/easymsa/foldmason-easymsa.diff | 6 +- modules/nf-core/foldmason/easymsa/main.nf | 7 +- .../foldmason/easymsa/tests/main.nf.test.snap | 32 +-- modules/nf-core/mafft/environment.yml | 6 - modules/nf-core/mafft/main.nf | 75 ------ modules/nf-core/mafft/meta.yml | 108 -------- modules/nf-core/mafft/tests/main.nf.test | 248 ----------------- modules/nf-core/mafft/tests/main.nf.test.snap | 250 ------------------ modules/nf-core/mafft/tests/tags.yml | 2 - subworkflows/local/preprocess.nf | 1 + subworkflows/local/visualization.nf | 2 + 14 files changed, 64 insertions(+), 824 deletions(-) delete mode 100644 modules/nf-core/mafft/environment.yml delete mode 100644 modules/nf-core/mafft/main.nf delete mode 100644 modules/nf-core/mafft/meta.yml delete mode 100644 modules/nf-core/mafft/tests/main.nf.test delete mode 100644 modules/nf-core/mafft/tests/main.nf.test.snap delete mode 100644 modules/nf-core/mafft/tests/tags.yml diff --git a/modules.json b/modules.json index 7a9db7e2..0dd59818 100644 --- a/modules.json +++ b/modules.json @@ -7,224 +7,157 @@ "nf-core": { "clustalo/align": { "branch": "master", - "git_sha": "2a8530b890878747f5063a894bad9fb2abd5c071", - "installed_by": [ - "modules" - ] + "git_sha": "7b32b09fe7787c0fc6924e7b6f223a0b1daf0d2f", + "installed_by": ["modules"] }, "clustalo/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "csvtk/concat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "csvtk/join": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/csvtk/join/csvtk-join.diff" }, "famsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "famsa/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "fastavalidator": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "foldmason/createdb": { "branch": "master", "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "foldmason/easymsa": { "branch": "master", - "git_sha": "8541ec46706d6610b032748fa51acf4b3094ced8", - "installed_by": [ - "modules" - ], + "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", + "installed_by": ["modules"], "patch": "modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff" }, "foldmason/msa2lddtreport": { "branch": "master", "git_sha": "d3555a4a33ae94269b65f79f7066ac2fcb836005", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "kalign/align": { "branch": "master", "git_sha": "cadb9bbfe56001ac421e0ee87808b0ccc754593a", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/kalign/align/kalign-align.diff" }, "learnmsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] - }, - "mafft": { - "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mafft/align": { "branch": "master", "git_sha": "868cb0d7fc4862991fb7c2b4cd7289806cd53f81", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mafft/guidetree": { "branch": "master", "git_sha": "968b494e20f439a9ed3d23c89274e6a4a625eb92", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "magus/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mtmalign/align": { "branch": "master", "git_sha": "4eecd9a0c06fa508ae314c06ac952c161c019679", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "muscle5/super5": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pigz/compress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pigz/uncompress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/align": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/alncompare": { "branch": "master", "git_sha": "ffa000ab3c33df25a165b5f9a039c4cbb665a77b", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/consensus": { "branch": "master", "git_sha": "023e51187884ea6cc7290767486f551565f1b77a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/extractfrompdb": { "branch": "master", "git_sha": "1f94c91de2b9e9c6b42fca53e823cada9a8b8465", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff" }, "tcoffee/irmsd": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/regressive": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/seqreformat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/tcs": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "untar": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "upp/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } }, @@ -233,26 +166,20 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "c2b22d85f30a706a3073387f30380704fcae013b", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "1b89f75f1aa2021ec3360d0deccd0f6e97240551", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfschema_plugin": { "branch": "master", "git_sha": "2fd2cd6d0e7b273747f32e465fdc6bcc3ae0814e", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] } } } } } -} \ No newline at end of file +} diff --git a/modules/nf-core/clustalo/align/main.nf b/modules/nf-core/clustalo/align/main.nf index e55ca172..c220afd7 100644 --- a/modules/nf-core/clustalo/align/main.nf +++ b/modules/nf-core/clustalo/align/main.nf @@ -31,7 +31,7 @@ process CLUSTALO_ALIGN { def fhmm_batch = hmm_batch ? "--hmm-batch=${hmm_batch}" : "" def fprofile1 = profile1 ? "--profile1=${profile1}" : "" def fprofile2 = profile2 ? "--profile2=${profile2}" : "" - def write_output = compress ? "--force -o >(pigz -cp ${task.cpus} > ${prefix}.aln.gz)" : "> ${prefix}.aln" + def write_output = compress ? "--force -o >(pigz -cp ${task.cpus} > ${prefix}.aln.gz)" : "-o ${prefix}.aln" // using >() is necessary to preserve the return value, // so nextflow knows to display an error when it failed // the --force -o is necessary, as clustalo expands the commandline input, diff --git a/modules/nf-core/foldmason/easymsa/environment.yml b/modules/nf-core/foldmason/easymsa/environment.yml index 64a5b367..fa2909a9 100644 --- a/modules/nf-core/foldmason/easymsa/environment.yml +++ b/modules/nf-core/foldmason/easymsa/environment.yml @@ -1,8 +1,6 @@ ---- -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda dependencies: - - bioconda::foldmason=1.763a428 + - bioconda::foldmason=2.7bd21ed - conda-forge::pigz=2.8 diff --git a/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff index eed347f6..b2f98159 100644 --- a/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff +++ b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff @@ -2,7 +2,7 @@ Changes in module 'nf-core/foldmason/easymsa' Changes in 'foldmason/easymsa/main.nf': --- modules/nf-core/foldmason/easymsa/main.nf +++ modules/nf-core/foldmason/easymsa/main.nf -@@ -12,7 +12,7 @@ +@@ -15,7 +15,7 @@ output: tuple val(meta), path("${prefix}_3di.fa${compress ? '.gz' : ''}"), emit: msa_3di @@ -11,7 +11,7 @@ Changes in 'foldmason/easymsa/main.nf': path "versions.yml" , emit: versions when: -@@ -33,7 +33,7 @@ +@@ -36,7 +36,7 @@ if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa @@ -20,7 +20,7 @@ Changes in 'foldmason/easymsa/main.nf': fi cat <<-END_VERSIONS > versions.yml -@@ -48,7 +48,7 @@ +@@ -51,7 +51,7 @@ prefix = task.ext.prefix ?: "${meta.id}" """ echo "" ${compress ? '| gzip' : ''} > ${prefix}_3di.fa${compress ? '.gz' : ''} diff --git a/modules/nf-core/foldmason/easymsa/main.nf b/modules/nf-core/foldmason/easymsa/main.nf index b3357364..fbaf6487 100644 --- a/modules/nf-core/foldmason/easymsa/main.nf +++ b/modules/nf-core/foldmason/easymsa/main.nf @@ -3,7 +3,10 @@ process FOLDMASON_EASYMSA { label 'process_medium' conda "${moduleDir}/environment.yml" - container "community.wave.seqera.io/library/foldmason_pigz:54849036d93c89ed" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'oras://community.wave.seqera.io/library/foldmason_pigz:d8dfffbc768abe03': + 'community.wave.seqera.io/library/foldmason_pigz:88809eb5649534b0' }" + input: tuple val(meta) , path(pdbs) @@ -31,8 +34,6 @@ process FOLDMASON_EASYMSA { $args \\ --threads $task.cpus - mv ${prefix}_aa.fa ${prefix}.fa - if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa pigz -p ${task.cpus} ${prefix}.fa diff --git a/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap b/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap index 384d2021..4951f29b 100644 --- a/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap +++ b/modules/nf-core/foldmason/easymsa/tests/main.nf.test.snap @@ -19,7 +19,7 @@ ] ], "2": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ], "msa_3di": [ [ @@ -38,7 +38,7 @@ ] ], "versions": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ] } ], @@ -46,7 +46,7 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-04T10:56:12.836231763" + "timestamp": "2024-12-09T15:22:29.135105042" }, "Test on seatoxin dataset - uncompressed": { "content": [ @@ -68,7 +68,7 @@ ] ], "2": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ], "msa_3di": [ [ @@ -87,7 +87,7 @@ ] ], "versions": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ] } ], @@ -95,7 +95,7 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-04T10:55:41.89060384" + "timestamp": "2024-12-09T15:21:46.797852094" }, "Test on seatoxin dataset - compressed": { "content": [ @@ -117,7 +117,7 @@ ] ], "2": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ], "msa_3di": [ [ @@ -136,7 +136,7 @@ ] ], "versions": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ] } ], @@ -144,7 +144,7 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-04T10:55:52.135344443" + "timestamp": "2024-12-09T15:21:58.958099076" }, "Test on seatoxin dataset - guide_tree": { "content": [ @@ -154,7 +154,7 @@ { "id": "test" }, - "test_3di.fa:md5,46fa911158bb736c054dfad0378832b4" + "test_3di.fa:md5,7c591bb57218fc00fdcb0b48306afc08" ] ], "1": [ @@ -162,18 +162,18 @@ { "id": "test" }, - "test_aa.fa:md5,7ada48f0152342787a46505b9e8a2fae" + "test_aa.fa:md5,e18523697101ff5d474ce4b6d0188731" ] ], "2": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ], "msa_3di": [ [ { "id": "test" }, - "test_3di.fa:md5,46fa911158bb736c054dfad0378832b4" + "test_3di.fa:md5,7c591bb57218fc00fdcb0b48306afc08" ] ], "msa_aa": [ @@ -181,11 +181,11 @@ { "id": "test" }, - "test_aa.fa:md5,7ada48f0152342787a46505b9e8a2fae" + "test_aa.fa:md5,e18523697101ff5d474ce4b6d0188731" ] ], "versions": [ - "versions.yml:md5,da4694171d1b0bb9559f7049334126ed" + "versions.yml:md5,a29f8390ef8ef7b90ad85d99589d97e6" ] } ], @@ -193,6 +193,6 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-04T10:56:02.473496089" + "timestamp": "2024-12-09T15:22:11.0778334" } } \ No newline at end of file diff --git a/modules/nf-core/mafft/environment.yml b/modules/nf-core/mafft/environment.yml deleted file mode 100644 index 97a13e68..00000000 --- a/modules/nf-core/mafft/environment.yml +++ /dev/null @@ -1,6 +0,0 @@ -channels: - - conda-forge - - bioconda -dependencies: - - bioconda::mafft=7.520 - - conda-forge::pigz=2.8 diff --git a/modules/nf-core/mafft/main.nf b/modules/nf-core/mafft/main.nf deleted file mode 100644 index f09a0c96..00000000 --- a/modules/nf-core/mafft/main.nf +++ /dev/null @@ -1,75 +0,0 @@ -process MAFFT { - tag "$meta.id" - label 'process_high' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-12eba4a074f913c639117640936668f5a6a01da6:425707898cf4f85051b77848be253b88f1d2298a-0': - 'biocontainers/mulled-v2-12eba4a074f913c639117640936668f5a6a01da6:425707898cf4f85051b77848be253b88f1d2298a-0' }" - - input: - tuple val(meta) , path(fasta) - tuple val(meta2), path(add) - tuple val(meta3), path(addfragments) - tuple val(meta4), path(addfull) - tuple val(meta5), path(addprofile) - tuple val(meta6), path(addlong) - val(compress) - - output: - tuple val(meta), path("*.fas{.gz,}"), emit: fas - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def add = add ? "--add <(unpigz -cdf ${add})" : '' - def addfragments = addfragments ? "--addfragments <(unpigz -cdf ${addfragments})" : '' - def addfull = addfull ? "--addfull <(unpigz -cdf ${addfull})" : '' - def addprofile = addprofile ? "--addprofile <(unpigz -cdf ${addprofile})" : '' - def addlong = addlong ? "--addlong <(unpigz -cdf ${addlong})" : '' - def write_output = compress ? " | pigz -cp ${task.cpus} > ${prefix}.fas.gz" : "> ${prefix}.fas" - // this will not preserve MAFFTs return value, but mafft crashes when it receives a process substitution - if ("$fasta" == "${prefix}.fas" ) error "Input and output names are the same, set prefix in module configuration to disambiguate!" - """ - mafft \\ - --thread ${task.cpus} \\ - ${add} \\ - ${addfragments} \\ - ${addfull} \\ - ${addprofile} \\ - ${addlong} \\ - ${args} \\ - ${fasta} \\ - ${write_output} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mafft: \$(mafft --version 2>&1 | sed 's/^v//' | sed 's/ (.*)//') - pigz: \$(echo \$(pigz --version 2>&1) | sed 's/^.*pigz\\w*//' )) - END_VERSIONS - """ - - stub: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def add = add ? "--add ${add}" : '' - def addfragments = addfragments ? "--addfragments ${addfragments}" : '' - def addfull = addfull ? "--addfull ${addfull}" : '' - def addprofile = addprofile ? "--addprofile ${addprofile}" : '' - def addlong = addlong ? "--addlong ${addlong}" : '' - if ("$fasta" == "${prefix}.fas" ) error "Input and output names are the same, set prefix in module configuration to disambiguate!" - """ - touch ${prefix}.fas${compress ? '.gz' : ''} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mafft: \$(mafft --version 2>&1 | sed 's/^v//' | sed 's/ (.*)//') - pigz: \$(echo \$(pigz --version 2>&1) | sed 's/^.*pigz\\w*//' )) - END_VERSIONS - """ - -} diff --git a/modules/nf-core/mafft/meta.yml b/modules/nf-core/mafft/meta.yml deleted file mode 100644 index ed5e1ea3..00000000 --- a/modules/nf-core/mafft/meta.yml +++ /dev/null @@ -1,108 +0,0 @@ -name: mafft -description: Multiple sequence alignment using MAFFT -keywords: - - fasta - - msa - - multiple sequence alignment -tools: - - "mafft": - description: Multiple alignment program for amino acid or nucleotide sequences - based on fast Fourier transform - homepage: https://mafft.cbrc.jp/alignment/software/ - documentation: https://mafft.cbrc.jp/alignment/software/manual/manual.html - tool_dev_url: https://mafft.cbrc.jp/alignment/software/source.html - doi: "10.1093/nar/gkf436" - licence: ["BSD"] - identifier: biotools:MAFFT - - "pigz": - description: "Parallel implementation of the gzip algorithm." - homepage: "https://zlib.net/pigz/" - documentation: "https://zlib.net/pigz/pigz.pdf" - identifier: biotools:MAFFT -input: - - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: FASTA file containing the sequences to align. May be gzipped or - uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - meta2: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - add: - type: file - description: FASTA file containing sequences to align to the sequences in `fasta` - using `--add`. May be gzipped or uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - meta3: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - addfragments: - type: file - description: FASTA file containing sequences to align to the sequences in `fasta` - using `--addfragments`. May be gzipped or uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - meta4: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - addfull: - type: file - description: FASTA file containing sequences to align to the sequences in `fasta` - using `--addfull`. May be gzipped or uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - meta5: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - addprofile: - type: file - description: FASTA file containing sequences to align to the sequences in `fasta` - using `--addprofile`. May be gzipped or uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - meta6: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - addlong: - type: file - description: FASTA file containing sequences to align to the sequences in `fasta` - using `--addlong`. May be gzipped or uncompressed. - pattern: "*.{fa,fasta}{.gz,}" - - - compress: - type: boolean - description: Flag representing whether the output MSA should be compressed. - Set to true to enable/false to disable compression. Compression is done using - pigz, and is multithreaded. -output: - - fas: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - "*.fas{.gz,}": - type: file - description: Aligned sequences in FASTA format. May be gzipped or uncompressed. - pattern: "*.fas{.gz,}" - - versions: - - versions.yml: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@MillironX" -maintainers: - - "@MillironX" - - "@Joon-Klaps" diff --git a/modules/nf-core/mafft/tests/main.nf.test b/modules/nf-core/mafft/tests/main.nf.test deleted file mode 100644 index 683979f7..00000000 --- a/modules/nf-core/mafft/tests/main.nf.test +++ /dev/null @@ -1,248 +0,0 @@ -nextflow_process { - - name "Test Process MAFFT" - script "../main.nf" - process "MAFFT" - tag "modules" - tag "modules_nfcore" - tag "mafft" - - test("SARS-CoV-2 scaffolds fasta - uncompressed") { - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fasta/scaffolds.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [[:], []] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = false - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - uncompressed")} - ) - } - - } - - test("SARS-CoV-2 scaffolds fasta - compressed") { - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fasta/scaffolds.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [[:], []] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - compressed")} - ) - } - - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites fasta normal") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [[ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[2] = [[:], []] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta normal") } - ) - } - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites fasta fragments") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta fragments") } - ) - } - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites fasta full") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [[:], []] - input[3] = [[ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta full") } - ) - } - - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites fasta profile") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [[:], []] - input[3] = [[:], []] - input[4] = [[ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta profile") } - ) - } - - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites fasta long") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [[:], []] - input[2] = [[:], []] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta long") } - ) - } - - } - - test("SARS-CoV-2 scaffolds fasta - add informative sites all sites fasta multiple") { - - when { - process { - """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) - ] - input[1] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/all_sites.fas', checkIfExists: true) - ] - input[2] = [ - [ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/alignment/informative_sites.fas', checkIfExists: true) - ] - input[3] = [[:], []] - input[4] = [[:], []] - input[5] = [[:], []] - input[6] = true - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match("SARS-CoV-2 scaffolds fasta - add informative sites fasta multiple") } - ) - } - - } - -} \ No newline at end of file diff --git a/modules/nf-core/mafft/tests/main.nf.test.snap b/modules/nf-core/mafft/tests/main.nf.test.snap deleted file mode 100644 index c14ad086..00000000 --- a/modules/nf-core/mafft/tests/main.nf.test.snap +++ /dev/null @@ -1,250 +0,0 @@ -{ - "SARS-CoV-2 scaffolds fasta - uncompressed": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas:md5,23426611f4a0df532b6708f072bd445b" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas:md5,23426611f4a0df532b6708f072bd445b" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:08:41.735774847" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta multiple": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,aed7f866c3a20dc9d2f2b4ad73515961" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,aed7f866c3a20dc9d2f2b4ad73515961" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:10:38.940555785" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta normal": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,a57a34f1c566dea114dc1b13416536d4" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,a57a34f1c566dea114dc1b13416536d4" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:09:35.656248409" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta long": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,e8868da70d1f3050a8daaee0e53b2fd9" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,e8868da70d1f3050a8daaee0e53b2fd9" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:10:26.372655394" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta profile": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,c2b5caf39beff4473878e6aa4036ad43" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,c2b5caf39beff4473878e6aa4036ad43" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:10:14.039053212" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta fragments": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,aed7f866c3a20dc9d2f2b4ad73515961" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,aed7f866c3a20dc9d2f2b4ad73515961" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:09:49.737364197" - }, - "SARS-CoV-2 scaffolds fasta - add informative sites fasta full": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,611cb0a65195a282f110f7f56e310c66" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,611cb0a65195a282f110f7f56e310c66" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:10:02.952480822" - }, - "SARS-CoV-2 scaffolds fasta - compressed": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,23426611f4a0df532b6708f072bd445b" - ] - ], - "1": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ], - "fas": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fas.gz:md5,23426611f4a0df532b6708f072bd445b" - ] - ], - "versions": [ - "versions.yml:md5,6e930f6a5acc19ff3a7849536a9fd0ee" - ] - } - ], - "timestamp": "2024-02-09T19:09:21.096197597" - } -} \ No newline at end of file diff --git a/modules/nf-core/mafft/tests/tags.yml b/modules/nf-core/mafft/tests/tags.yml deleted file mode 100644 index caddc3cd..00000000 --- a/modules/nf-core/mafft/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -mafft: - - modules/nf-core/mafft/** diff --git a/subworkflows/local/preprocess.nf b/subworkflows/local/preprocess.nf index ef17950f..76f1bbc5 100644 --- a/subworkflows/local/preprocess.nf +++ b/subworkflows/local/preprocess.nf @@ -17,6 +17,7 @@ workflow PREPROCESS { TCOFFEE_EXTRACTFROMPDB.out.formatted_pdb .groupTuple() .set { ch_preprocessed_data } + ch_versions = ch_versions.mix(TCOFFEE_EXTRACTFROMPDB.out.versions) } emit: diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index c2281650..38ed7c49 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -35,6 +35,7 @@ workflow VISUALIZATION { FOLDMASON_CREATEDB( ch_optional_data ) + ch_versions = ch_versions.mix(FOLDMASON_CREATEDB.out.versions) ch_msa_tree_data .combine(FOLDMASON_CREATEDB.out.db.collect(), by:0) @@ -55,6 +56,7 @@ workflow VISUALIZATION { [[:],[]] ) + ch_versions = ch_versions.mix(FOLDMASON_MSA2LDDTREPORT.out.versions) ch_html = FOLDMASON_MSA2LDDTREPORT.out.html emit: From 7edf5236506fd4bafcfdcaf082f714b79a226fc5 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 12:49:38 +0100 Subject: [PATCH 15/61] fix linting --- bin/pdbs_to_fasta.py | 4 ++-- subworkflows/local/preprocess.nf | 8 ++++---- subworkflows/local/visualization.nf | 8 ++++---- workflows/multiplesequencealign.nf | 4 ++-- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/bin/pdbs_to_fasta.py b/bin/pdbs_to_fasta.py index 5ad66d23..5375f850 100755 --- a/bin/pdbs_to_fasta.py +++ b/bin/pdbs_to_fasta.py @@ -14,7 +14,7 @@ def pdb_to_fasta(pdb_file): structure = parser.get_structure(pdb_file, pdb_file) fasta_sequences = [] file_id = pdb_file.rsplit(".", 1)[0] # Use the file name without extension as ID - + for model in structure: for chain in model: sequence = [] @@ -32,4 +32,4 @@ def main(): print(f"{fasta}") if __name__ == "__main__": - main() \ No newline at end of file + main() diff --git a/subworkflows/local/preprocess.nf b/subworkflows/local/preprocess.nf index 76f1bbc5..85a854cb 100644 --- a/subworkflows/local/preprocess.nf +++ b/subworkflows/local/preprocess.nf @@ -6,7 +6,7 @@ workflow PREPROCESS { ch_optional_data //channel: [ meta, [file1, ] ] main: - + ch_versions = Channel.empty() ch_preprocessed_data = Channel.empty() @@ -20,8 +20,8 @@ workflow PREPROCESS { ch_versions = ch_versions.mix(TCOFFEE_EXTRACTFROMPDB.out.versions) } - emit: - preprocessed_optionaldata = ch_preprocessed_data + emit: + preprocessed_optionaldata = ch_preprocessed_data versions = ch_versions -} \ No newline at end of file +} diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 38ed7c49..e5822baa 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -15,7 +15,7 @@ workflow VISUALIZATION { ch_msa.view() - // Merge the msa and tree + // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa .map{ @@ -28,7 +28,7 @@ workflow VISUALIZATION { .combine( ch_optional_data, by: [0]) .set{ ch_msa_tree_data } - // + // // FOLDMASON VISUALISATION // @@ -40,7 +40,7 @@ workflow VISUALIZATION { ch_msa_tree_data .combine(FOLDMASON_CREATEDB.out.db.collect(), by:0) .multiMap{ - id, meta, msafile, treefile, pdb, dbfiles -> + id, meta, msafile, treefile, pdb, dbfiles -> msa: [meta, msafile] db: [id , dbfiles] pdbs: [id , pdb] @@ -48,7 +48,7 @@ workflow VISUALIZATION { }.set{ ch_msa_db_tree } - + FOLDMASON_MSA2LDDTREPORT( ch_msa_db_tree.msa, ch_msa_db_tree.db, diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index af8fb240..1bc871e1 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -76,7 +76,7 @@ workflow MULTIPLESEQUENCEALIGN { .filter { it[1].size() > 0} .map { meta, fasta, ref, str, template -> - [ meta, file(fasta) ] + [ meta, file(fasta) ] } .set { ch_seqs } @@ -172,7 +172,7 @@ workflow MULTIPLESEQUENCEALIGN { } // - // VALIDATE AND PREPROCESS INPUT FILES + // VALIDATE AND PREPROCESS INPUT FILES // FASTAVALIDATOR(ch_seqs) From 978237ab1e8fbd11851d7e25151363a19d0e75df Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 12:51:53 +0100 Subject: [PATCH 16/61] fix linting --- subworkflows/local/align.nf | 4 +--- subworkflows/local/compute_trees.nf | 9 +++++---- 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 657f717d..055bd627 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -128,14 +128,12 @@ workflow ALIGN { } .map { metratreeanddep, metaalign, template, dependency, tree -> - tree ? [ metratreeanddep+metaalign, tree, template, dependency ]:[ metratreeanddep+metaalign, [], template, dependency ] + tree ? [ metratreeanddep+metaalign, tree, template, dependency ]:[ metratreeanddep+metaalign, [], template, dependency ] } .branch { foldmason: it[0]["aligner"] == "FOLDMASON" } .set { ch_optional_data_tools_tree } - - // ------------------------------------------------ // Compute the alignments diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index b75cc653..9f09ca75 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -23,18 +23,19 @@ workflow COMPUTE_TREES { // // For the inputs that only have optional data but not a fasta // we need to generate the fasta file - // + // + ch_optional_data .join(ch_fastas, remainder:true) .filter{ - it[-1] == null + it[-1] == null } .map{ it -> [it[0], it[2]] }.set { ch_optional_data_no_fasta } CUSTOM_PDBSTOFASTA(ch_optional_data_no_fasta) - ch_versions = ch_versions.mix(CUSTOM_PDBSTOFASTA.out.versions) + ch_versions = ch_versions.mix(CUSTOM_PDBSTOFASTA.out.versions) if(!params.skip_preprocessing){ FASTAVALIDATOR(CUSTOM_PDBSTOFASTA.out.fasta) @@ -59,7 +60,7 @@ workflow COMPUTE_TREES { mafft: it[0]["tree"] == "MAFFT" } .set { ch_fastas_fortrees } - + FAMSA_GUIDETREE (ch_fastas_fortrees.famsa) ch_trees = FAMSA_GUIDETREE.out.tree From 16c485470ffdd819fe88fbeb599bb0cea7487dd2 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 12:59:14 +0100 Subject: [PATCH 17/61] fix linting --- subworkflows/local/align.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 055bd627..32e7c8c9 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -382,7 +382,7 @@ workflow ALIGN { .filter{ it[1].size() > 1 } .map{ id_meta, msas -> [ ["id": id_meta, "tree":"DEFAULT", "args_tree":"", "args_tree_clean":"default", "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":"default" ], msas ]} .set{ ch_msa_consensus } - + CONSENSUS(ch_msa_consensus, [[:],[]], compress) ch_msa = ch_msa.mix(CONSENSUS.out.alignment) ch_versions = ch_versions.mix(CONSENSUS.out.versions.first()) From 43a286e76b2f1222de5655a499af2d689c5c64f5 Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 13:45:25 +0100 Subject: [PATCH 18/61] up --- subworkflows/local/align.nf | 1 - subworkflows/local/visualization.nf | 4 +++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 32e7c8c9..4dd9f90e 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -49,7 +49,6 @@ workflow ALIGN { } .set { ch_tools_split } - ch_tools.view() // ------------------------------------------------ // Compute the required trees // ------------------------------------------------ diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index e5822baa..bccc1652 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -14,7 +14,6 @@ workflow VISUALIZATION { ch_html = Channel.empty() - ch_msa.view() // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa @@ -22,6 +21,9 @@ workflow VISUALIZATION { meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] } .join(ch_trees, by: [0], remainder:true ) + .filter{ + it.size() == 4 + } .map{ tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] } From 194166c1fa93bb3bfd1083ca92f52ffd14b6fd4e Mon Sep 17 00:00:00 2001 From: luisas Date: Fri, 13 Dec 2024 15:02:13 +0100 Subject: [PATCH 19/61] up --- co2footprint_summary_20241213-53303754.txt | 6 + co2footprint_summary_20241213-53488757.txt | 6 + modules/nf-core/foldmason/easymsa/main.nf | 2 + nextflow.config | 8 ++ test_merged.csv | 1 + test_merging.groovy | 129 +++++++++++++++++++++ 6 files changed, 152 insertions(+) create mode 100644 co2footprint_summary_20241213-53303754.txt create mode 100644 co2footprint_summary_20241213-53488757.txt create mode 100644 test_merged.csv create mode 100644 test_merging.groovy diff --git a/co2footprint_summary_20241213-53303754.txt b/co2footprint_summary_20241213-53303754.txt new file mode 100644 index 00000000..301e086f --- /dev/null +++ b/co2footprint_summary_20241213-53303754.txt @@ -0,0 +1,6 @@ +Total CO2e footprint measures of this workflow run +CO2e emissions: 126.64 mg +Energy consumption: 266.61 mWh + +The calculation of these values is based on the carbon footprint computation method developed in the Green Algorithms project. +Lannelongue, L., Grealey, J., Inouye, M., Green Algorithms: Quantifying the Carbon Footprint of Computation. Adv. Sci. 2021, 2100707. https://doi.org/10.1002/advs.202100707 diff --git a/co2footprint_summary_20241213-53488757.txt b/co2footprint_summary_20241213-53488757.txt new file mode 100644 index 00000000..2f22885f --- /dev/null +++ b/co2footprint_summary_20241213-53488757.txt @@ -0,0 +1,6 @@ +Total CO2e footprint measures of this workflow run +CO2e emissions: 2.4 g +Energy consumption: 5.06 Wh + +The calculation of these values is based on the carbon footprint computation method developed in the Green Algorithms project. +Lannelongue, L., Grealey, J., Inouye, M., Green Algorithms: Quantifying the Carbon Footprint of Computation. Adv. Sci. 2021, 2100707. https://doi.org/10.1002/advs.202100707 diff --git a/modules/nf-core/foldmason/easymsa/main.nf b/modules/nf-core/foldmason/easymsa/main.nf index fbaf6487..2dd30528 100644 --- a/modules/nf-core/foldmason/easymsa/main.nf +++ b/modules/nf-core/foldmason/easymsa/main.nf @@ -34,6 +34,8 @@ process FOLDMASON_EASYMSA { $args \\ --threads $task.cpus + mv ${prefix}_aa.fa ${prefix}.fa + if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa pigz -p ${task.cpus} ${prefix}.fa diff --git a/nextflow.config b/nextflow.config index 9858e9b9..171bcd11 100644 --- a/nextflow.config +++ b/nextflow.config @@ -272,6 +272,14 @@ manifest { // Nextflow plugins plugins { id 'nf-schema@2.1.1' // Validation of pipeline parameters and creation of an input channel from a sample sheet + id 'nf-co2footprint@1.0.0-beta' +} + +def co2_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') + +co2footprint { + traceFile = "${params.outdir}/pipeline_info/co2footprint_trace_${co2_timestamp}.txt" + reportFile = "${params.outdir}/pipeline_info/co2footprint_report_${co2_timestamp}.html" } validation { diff --git a/test_merged.csv b/test_merged.csv new file mode 100644 index 00000000..0637a088 --- /dev/null +++ b/test_merged.csv @@ -0,0 +1 @@ +[] \ No newline at end of file diff --git a/test_merging.groovy b/test_merging.groovy new file mode 100644 index 00000000..5066bb6d --- /dev/null +++ b/test_merging.groovy @@ -0,0 +1,129 @@ +@Grab('com.xlson.groovycsv:groovycsv:1.3') +import static com.xlson.groovycsv.CsvParser.parseCsv + +def cleanTrace(trace) { + // Convert each row into a mutable map for dynamic property addition + def cleanedTrace = trace.collect { row -> + def mutableRow = row.toMap() + + // Extract the tag from the 'name' column using a regex pattern + def tagMatch = (mutableRow.name =~ /\((.*)\)/) + mutableRow.tag = tagMatch ? tagMatch[0][1] : null + + // Extract 'id' and 'args' from the tag safely + mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() + mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : null } + + // Process the 'full_name' to extract workflow and process details + mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() + def nameParts = mutableRow.full_name?.tokenize(':') ?: [] + mutableRow.process = nameParts ? nameParts.last() : null + mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null + + // Replace "null" strings with actual null values + mutableRow.each { key, value -> + if (value == 'null') { + mutableRow[key] = null + } + } + + return mutableRow + } + + // Return the cleaned trace + return cleanedTrace.findAll { it != null } +} + +// Utility function to convert time strings to minutes +def convertTime(String timeStr) { + def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ + def matcher = timeStr.trim() =~ pattern + + if (!matcher.matches()) { + throw new IllegalArgumentException("Time string is not in the correct format: $timeStr") + } + + def hours = matcher.group('hours')?.toDouble() ?: 0.0 + def minutes = matcher.group('minutes')?.toDouble() ?: 0.0 + def seconds = matcher.group('seconds')?.toDouble() ?: 0.0 + def milliseconds = matcher.group('milliseconds')?.toDouble() ?: 0.0 + + return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) +} + +// Utility function to convert memory to GB +def convertMemory(String memory) { + if (!memory) return null + + if (memory.contains("GB")) { + return memory.replace("GB", "").toDouble() + } else if (memory.contains("MB")) { + return memory.replace("MB", "").toDouble() / 1000 + } else if (memory.contains("KB")) { + return memory.replace("KB", "").toDouble() / 1000000 + } + return null +} + +// Prepare trace trees +def prepTreeTrace(trace) { + def traceTrees = trace.findAll { it.subworkflow == "COMPUTE_TREES" } + traceTrees.each { row -> + row.args_tree = row.args + row.tree = row.process.replace("_GUIDETREE", "") + row.time_tree = convertTime(row.realtime) + row.memory_tree = convertMemory(row.rss) + row.cpus_tree = row.cpus + } + return traceTrees +} + +// Prepare align traces +def prepAlignTrace(trace) { + def traceAlign = trace.findAll { it.subworkflow == "ALIGN" } + traceAlign.each { row -> + row.args_aligner = row.args + row.aligner = row.process.replace("_ALIGN", "") + row.time_align = convertTime(row.realtime) + row.memory_align = convertMemory(row.rss) + row.cpus_align = row.cpus + } + return traceAlign +} + +def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ + + // Read the summary file with the scientific evaluation + def data = new File(summary_file).readLines() + + // Identify and parse the latest trace file + def trace_file = new File("${trace_dir_path}").listFiles().findAll { it.name.startsWith("execution_trace") }.sort { -it.lastModified() }.take(1)[0] + + // Keep only the lines that report running times related to evaluation + def header = trace_file.readLines()[0].replaceAll("\t", ",") + def trace_file_align = trace_file.readLines().findAll { it.contains("CACHED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") + def trace = header + "\n" + trace_file_align + def trace_csv = parseCsv(trace) + + def cleanTraceData = cleanTrace(trace_csv) + def traceTrees = prepTreeTrace(cleanTraceData) + def traceAlign = prepAlignTrace(cleanTraceData) + + def mergedData = [] + data.each { row -> + def treeMatch = traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree == row.args_tree } + def alignMatch = traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner == row.args_aligner } + def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) + mergedData << mergedRow + } + new File(outFileName).withWriter { writer -> writer.write(mergedData as String) } + +} + +outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" + +def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" +def outFileName = "${outdir}/../test_merged.csv" +def trace_dir_path = "${outdir}/pipeline_info/" + +merge_summary_and_traces(summary_file, trace_dir_path, outFileName) \ No newline at end of file From 5f3872e375f74d55776ec1cc0f91a2409be96bcc Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 12:25:42 +0100 Subject: [PATCH 20/61] groovy --- assets/samplesheet.csv | 3 +- assets/toolsheet.csv | 1 - cleaned_trace.csv | 1 + co2footprint_summary_20241213-53303754.txt | 6 - co2footprint_summary_20241213-53488757.txt | 6 - nextflow.config | 1 + test_merged.csv | 3 +- test_merging.groovy | 295 ++++++++++++++++++--- trace_trees.csv | 1 + 9 files changed, 257 insertions(+), 60 deletions(-) create mode 100644 cleaned_trace.csv delete mode 100644 co2footprint_summary_20241213-53303754.txt delete mode 100644 co2footprint_summary_20241213-53488757.txt create mode 100644 trace_trees.csv diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index b761e295..cc478c4c 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,3 +1,2 @@ id,fasta,reference,optional_data -seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz -toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, +seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 7a3377ff..04e0e679 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,3 +1,2 @@ tree,args_tree,aligner,args_aligner -,,FOLDMASON, FAMSA,,FAMSA, diff --git a/cleaned_trace.csv b/cleaned_trace.csv new file mode 100644 index 00000000..045a600e --- /dev/null +++ b/cleaned_trace.csv @@ -0,0 +1 @@ +[[task_id:8, hash:25/a00b09, native_id:3120660, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:39.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:68.4 KB, wchar:832 B, cpus:2, start:2024-12-13 14:51:37.471, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:10, hash:fb/43b990, native_id:3120996, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:97.0%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:70.7 KB, wchar:2.7 KB, cpus:2, start:2024-12-13 14:51:39.049, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:12, hash:c0/beddb1, native_id:3121216, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:41.6%, rss:2.9 MB, peak_rss:2.9 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:40.326, tag:seatoxin-ref args: -gt upgma -medoidtree, id:seatoxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:15, hash:cd/87115e, native_id:3121867, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:46.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:42.670, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:14, hash:2b/424e9a, native_id:3122153, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:49.2%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:78.8 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:45.916, tag:toxin-ref args: -gt upgma -medoidtree, id:toxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:13, hash:64/99e6a0, native_id:3122770, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:82.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:49.370, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:11, hash:4e/56256c, native_id:3123495, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:61.0%, rss:6.2 MB, peak_rss:6.2 MB, vmem:8.7 MB, peak_vmem:8.7 MB, rchar:1010.5 KB, wchar:9.7 KB, cpus:2, start:2024-12-13 14:51:53.106, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:9, hash:bb/32bbe3, native_id:3123438, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:70.7%, rss:7.4 MB, peak_rss:7.4 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:998.5 KB, wchar:4 KB, cpus:2, start:2024-12-13 14:51:52.950, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:16, hash:02/a68687, native_id:3123916, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:132.0%, rss:19.7 MB, peak_rss:19.7 MB, vmem:25 MB, peak_vmem:25 MB, rchar:739.6 KB, wchar:18 KB, cpus:2, start:2024-12-13 14:51:56.435, tag:seatoxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:seatoxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:20, hash:e2/ae4d65, native_id:3124382, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:35.1%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.8 KB, wchar:3.6 KB, cpus:2, start:2024-12-13 14:51:58.528, tag:seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:29, hash:ec/261911, native_id:3124594, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:38.8%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:79.1 KB, wchar:5.1 KB, cpus:2, start:2024-12-13 14:52:00.125, tag:toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:19, hash:f0/237036, native_id:3123953, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:5s, %cpu:236.5%, rss:28.6 MB, peak_rss:28.6 MB, vmem:541.4 MB, peak_vmem:604.7 MB, rchar:760.3 KB, wchar:35.3 KB, cpus:2, start:2024-12-13 14:51:56.534, tag:toxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:toxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:41, hash:b9/514cfe, native_id:3125807, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA (seatoxin-ref tree: MAFFT), status:COMPLETED, exit:0, realtime:466ms, %cpu:55.6%, rss:3.5 MB, peak_rss:3.5 MB, vmem:4.6 MB, peak_vmem:4.6 MB, rchar:478.6 KB, wchar:13.7 KB, cpus:2, start:2024-12-13 14:52:06.780, tag:seatoxin-ref tree: MAFFT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA, process:FOLDMASON_EASYMSA, subworkflow:ALIGN], [task_id:44, hash:8f/974d84, native_id:3126779, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:1s, %cpu:40.4%, rss:3 MB, peak_rss:3 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:7.4 MB, wchar:1.2 MB, cpus:2, start:2024-12-13 14:52:14.147, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN, process:MTMALIGN_ALIGN, subworkflow:ALIGN], [task_id:27, hash:ae/306059, native_id:3127119, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA), status:COMPLETED, exit:0, realtime:2s, %cpu:151.5%, rss:41.5 MB, peak_rss:41.5 MB, vmem:340.4 MB, peak_vmem:404.3 MB, rchar:18 MB, wchar:566.5 KB, cpus:4, start:2024-12-13 14:52:15.662, tag:toxin-ref tree: FAMSA, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:30, hash:b0/f779ab, native_id:3127162, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA), status:COMPLETED, exit:0, realtime:2s, %cpu:129.1%, rss:44.5 MB, peak_rss:44.5 MB, vmem:416.7 MB, peak_vmem:416.7 MB, rchar:17.5 MB, wchar:198.4 KB, cpus:4, start:2024-12-13 14:52:16.283, tag:seatoxin-ref tree: FAMSA, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:42, hash:80/68e61e, native_id:3127291, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:379ms, %cpu:54.3%, rss:4.8 MB, peak_rss:4.8 MB, vmem:7.4 MB, peak_vmem:7.4 MB, rchar:478.5 KB, wchar:13.7 KB, cpus:2, start:2024-12-13 14:52:18.466, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA, process:FOLDMASON_EASYMSA, subworkflow:ALIGN], [task_id:49, hash:65/fd280e, native_id:3127774, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5 (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:66.7%, rss:3 MB, peak_rss:3 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:115.8 KB, wchar:2.2 KB, cpus:2, start:2024-12-13 14:52:20.477, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5, process:MUSCLE5_SUPER5, subworkflow:ALIGN], [task_id:53, hash:22/c86cb3, native_id:3127884, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:160.9%, rss:6.9 MB, peak_rss:6.9 MB, vmem:12.5 MB, peak_vmem:12.5 MB, rchar:739.6 KB, wchar:18 KB, cpus:2, start:2024-12-13 14:52:21.051, tag:seatoxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:seatoxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:58, hash:39/9220fc, native_id:3127969, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5 (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:95.2%, rss:8 MB, peak_rss:8 MB, vmem:11.3 MB, peak_vmem:11.4 MB, rchar:117.5 KB, wchar:4.1 KB, cpus:2, start:2024-12-13 14:52:21.624, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5, process:MUSCLE5_SUPER5, subworkflow:ALIGN], [task_id:66, hash:16/158971, native_id:3128388, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:58.5%, rss:2.9 MB, peak_rss:2.9 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:78.7 KB, wchar:5.1 KB, cpus:2, start:2024-12-13 14:52:23.041, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:50, hash:b2/93c7ae, native_id:3128574, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:58.0%, rss:3.2 MB, peak_rss:3.2 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:107.1 KB, wchar:2 KB, cpus:2, start:2024-12-13 14:52:26.062, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN, process:KALIGN_ALIGN, subworkflow:ALIGN], [task_id:45, hash:04/013905, native_id:3128851, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:53.3%, rss:2.8 MB, peak_rss:2.8 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:75.8 KB, wchar:3.6 KB, cpus:2, start:2024-12-13 14:52:27.334, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:55, hash:71/f243ff, native_id:3129007, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:52.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:109.4 KB, wchar:4.6 KB, cpus:2, start:2024-12-13 14:52:28.251, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN, process:KALIGN_ALIGN, subworkflow:ALIGN], [task_id:48, hash:5e/5e1d97, native_id:3129055, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:51.6%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:100.2 KB, wchar:731 B, cpus:2, start:2024-12-13 14:52:29.054, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN, process:CLUSTALO_ALIGN, subworkflow:ALIGN], [task_id:63, hash:b9/5e763e, native_id:3128334, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN (seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln), status:COMPLETED, exit:0, realtime:7s, %cpu:85.5%, rss:107.6 MB, peak_rss:107.6 MB, vmem:128.6 MB, peak_vmem:128.6 MB, rchar:45.2 MB, wchar:6.5 MB, cpus:2, start:2024-12-13 14:52:22.862, tag:seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln, id:seatoxin-ref, args:-method TMalign_pair -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN, process:TCOFFEE3D_ALIGN, subworkflow:ALIGN], [task_id:70, hash:ec/585d49, native_id:3129161, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN (toxin-ref tree: DEFAULT args: -output fasta_aln), status:COMPLETED, exit:0, realtime:2s, %cpu:138.1%, rss:97.4 MB, peak_rss:97.4 MB, vmem:119.1 MB, peak_vmem:119.1 MB, rchar:3.1 MB, wchar:2.8 MB, cpus:2, start:2024-12-13 14:52:29.925, tag:toxin-ref tree: DEFAULT args: -output fasta_aln, id:toxin-ref, args:-output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN, process:TCOFFEE_ALIGN, subworkflow:ALIGN], [task_id:65, hash:57/06536c, native_id:3129638, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN (toxin-ref tree: DEFAULT args: -m amino), status:COMPLETED, exit:0, realtime:7.3s, %cpu:82.1%, rss:114.4 MB, peak_rss:114.4 MB, vmem:737.2 MB, peak_vmem:801.2 MB, rchar:22 MB, wchar:418.6 KB, cpus:2, start:2024-12-13 14:52:32.794, tag:toxin-ref tree: DEFAULT args: -m amino, id:toxin-ref, args:-m amino, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN, process:UPP_ALIGN, subworkflow:ALIGN], [task_id:61, hash:00/74f5e7, native_id:3131161, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN (seatoxin-ref tree: DEFAULT args: -m amino), status:COMPLETED, exit:0, realtime:5.1s, %cpu:70.5%, rss:122.2 MB, peak_rss:122.2 MB, vmem:748.2 MB, peak_vmem:811.9 MB, rchar:17.8 MB, wchar:192.7 KB, cpus:2, start:2024-12-13 14:52:43.153, tag:seatoxin-ref tree: DEFAULT args: -m amino, id:seatoxin-ref, args:-m amino, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN, process:UPP_ALIGN, subworkflow:ALIGN], [task_id:51, hash:0e/f9563d, native_id:3129569, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2m 40s, %cpu:131.3%, rss:1.3 GB, peak_rss:1.3 GB, vmem:4.8 GB, peak_vmem:4.8 GB, rchar:80.4 MB, wchar:290.3 KB, cpus:2, start:2024-12-13 14:52:32.456, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN, process:LEARNMSA_ALIGN, subworkflow:ALIGN], [task_id:46, hash:6b/099687, native_id:3152735, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:70.6%, rss:7.2 MB, peak_rss:7.2 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:979.3 KB, wchar:4.2 KB, cpus:4, start:2024-12-13 14:55:15.756, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:52, hash:98/dac5d4, native_id:3152842, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2s, %cpu:142.7%, rss:54.3 MB, peak_rss:54.3 MB, vmem:358.5 MB, peak_vmem:422.5 MB, rchar:18.3 MB, wchar:214.2 KB, cpus:4, start:2024-12-13 14:55:16.918, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:47, hash:6e/dde5a6, native_id:3153362, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT args: --dpparttree), status:COMPLETED, exit:0, realtime:0ms, %cpu:57.3%, rss:6.2 MB, peak_rss:6.2 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:979.3 KB, wchar:4.3 KB, cpus:4, start:2024-12-13 14:55:19.898, tag:seatoxin-ref tree: DEFAULT args: --dpparttree, id:seatoxin-ref, args:--dpparttree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:56, hash:3a/2b31a1, native_id:3153502, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:3s, %cpu:193.3%, rss:48 MB, peak_rss:48 MB, vmem:622.9 MB, peak_vmem:750.9 MB, rchar:18.8 MB, wchar:615.5 KB, cpus:4, start:2024-12-13 14:55:21.103, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:57, hash:99/792bfd, native_id:3153835, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:65.3%, rss:6.3 MB, peak_rss:6.3 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:991.3 KB, wchar:10.4 KB, cpus:4, start:2024-12-13 14:55:24.815, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:67, hash:bb/df1b15, native_id:3153974, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:5s, %cpu:242.7%, rss:28.1 MB, peak_rss:28.1 MB, vmem:541.6 MB, peak_vmem:544.1 MB, rchar:760.2 KB, wchar:35.3 KB, cpus:2, start:2024-12-13 14:55:26.054, tag:toxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:toxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:62, hash:2b/c18f9c, native_id:3154883, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:101.4%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:102.5 KB, wchar:2.1 KB, cpus:2, start:2024-12-13 14:55:32.007, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN, process:CLUSTALO_ALIGN, subworkflow:ALIGN], [task_id:54, hash:ca/ad6951, native_id:3155027, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:177.9%, rss:10.4 MB, peak_rss:10.4 MB, vmem:15.9 MB, peak_vmem:15.9 MB, rchar:1.1 MB, wchar:29.4 KB, cpus:2, start:2024-12-13 14:55:33.008, tag:seatoxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, id:seatoxin-ref, args:-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:60, hash:47/cecc6a, native_id:3132055, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2m 46s, %cpu:144.5%, rss:1.4 GB, peak_rss:1.4 GB, vmem:4.8 GB, peak_vmem:4.8 GB, rchar:80.4 MB, wchar:293 KB, cpus:2, start:2024-12-13 14:52:49.350, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN, process:LEARNMSA_ALIGN, subworkflow:ALIGN], [task_id:69, hash:ab/928d2c, native_id:3155625, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN (seatoxin-ref tree: DEFAULT args: -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:58.0%, rss:6.9 MB, peak_rss:6.9 MB, vmem:12.5 MB, peak_vmem:12.5 MB, rchar:429.2 KB, wchar:147.5 KB, cpus:2, start:2024-12-13 14:55:36.205, tag:seatoxin-ref tree: DEFAULT args: -output fasta_aln, id:seatoxin-ref, args:-output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN, process:TCOFFEE_ALIGN, subworkflow:ALIGN], [task_id:64, hash:0e/b8a5b1, native_id:3155416, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN (seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln), status:COMPLETED, exit:0, realtime:7s, %cpu:74.1%, rss:107.9 MB, peak_rss:107.9 MB, vmem:128.6 MB, peak_vmem:128.6 MB, rchar:45.2 MB, wchar:6.5 MB, cpus:2, start:2024-12-13 14:55:34.761, tag:seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln, id:seatoxin-ref, args:-method TMalign_pair -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN, process:TCOFFEE3D_ALIGN, subworkflow:ALIGN], [task_id:68, hash:0e/d0da82, native_id:3155780, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln), status:COMPLETED, exit:0, realtime:6s, %cpu:236.5%, rss:49.7 MB, peak_rss:49.7 MB, vmem:541.6 MB, peak_vmem:668.1 MB, rchar:4.8 MB, wchar:52.7 KB, cpus:2, start:2024-12-13 14:55:37.454, tag:toxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, id:toxin-ref, args:-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:59, hash:e0/f51956, native_id:3167813, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT args: --dpparttree), status:COMPLETED, exit:0, realtime:0ms, %cpu:72.1%, rss:6.1 MB, peak_rss:6.1 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:991.4 KB, wchar:11.1 KB, cpus:4, start:2024-12-13 14:56:49.959, tag:toxin-ref tree: DEFAULT args: --dpparttree, id:toxin-ref, args:--dpparttree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:271, hash:fc/1a56e0, native_id:3172125, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (toxin-ref), status:COMPLETED, exit:0, realtime:770ms, %cpu:60.6%, rss:7.1 MB, peak_rss:7.1 MB, vmem:13 MB, peak_vmem:13 MB, rchar:4.1 MB, wchar:3.4 MB, cpus:2, start:2024-12-13 14:57:14.360, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS, process:CONSENSUS, subworkflow:ALIGN], [task_id:270, hash:64/734dc8, native_id:3172235, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (seatoxin-ref), status:COMPLETED, exit:0, realtime:651ms, %cpu:57.4%, rss:13.2 MB, peak_rss:13.2 MB, vmem:19 MB, peak_vmem:19 MB, rchar:1 MB, wchar:584.9 KB, cpus:2, start:2024-12-13 14:57:14.990, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS, process:CONSENSUS, subworkflow:ALIGN]] \ No newline at end of file diff --git a/co2footprint_summary_20241213-53303754.txt b/co2footprint_summary_20241213-53303754.txt deleted file mode 100644 index 301e086f..00000000 --- a/co2footprint_summary_20241213-53303754.txt +++ /dev/null @@ -1,6 +0,0 @@ -Total CO2e footprint measures of this workflow run -CO2e emissions: 126.64 mg -Energy consumption: 266.61 mWh - -The calculation of these values is based on the carbon footprint computation method developed in the Green Algorithms project. -Lannelongue, L., Grealey, J., Inouye, M., Green Algorithms: Quantifying the Carbon Footprint of Computation. Adv. Sci. 2021, 2100707. https://doi.org/10.1002/advs.202100707 diff --git a/co2footprint_summary_20241213-53488757.txt b/co2footprint_summary_20241213-53488757.txt deleted file mode 100644 index 2f22885f..00000000 --- a/co2footprint_summary_20241213-53488757.txt +++ /dev/null @@ -1,6 +0,0 @@ -Total CO2e footprint measures of this workflow run -CO2e emissions: 2.4 g -Energy consumption: 5.06 Wh - -The calculation of these values is based on the carbon footprint computation method developed in the Green Algorithms project. -Lannelongue, L., Grealey, J., Inouye, M., Green Algorithms: Quantifying the Carbon Footprint of Computation. Adv. Sci. 2021, 2100707. https://doi.org/10.1002/advs.202100707 diff --git a/nextflow.config b/nextflow.config index 171bcd11..b4613d0a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -280,6 +280,7 @@ def co2_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') co2footprint { traceFile = "${params.outdir}/pipeline_info/co2footprint_trace_${co2_timestamp}.txt" reportFile = "${params.outdir}/pipeline_info/co2footprint_report_${co2_timestamp}.html" + summaryFile = "${params.outdir}/pipeline_info/co2footprint_summary_${co2_timestamp}.txt" } validation { diff --git a/test_merged.csv b/test_merged.csv index 0637a088..450c97d8 100644 --- a/test_merged.csv +++ b/test_merged.csv @@ -1 +1,2 @@ -[] \ No newline at end of file +id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,plddt,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,sp,total_gaps,avg_gaps,TCS,tc,EVALUATED,APDB,iRMSD,NiRMSD,name,realtime_tree,%cpu_tree,rss_tree,peak_rss_tree,vmem_tree,peak_mem_tree,rchar_tree,wchar_tree,cpus_tree,energy_consumption_tree,CO2e_tree,powerdraw_cpu_tree,cpu_model_tree,requested_memory_tree,realtime_aligner,%cpu_aligner,rss_aligner,peak_rss_aligner,vmem_aligner,peak_mem_aligner,rchar_aligner,wchar_aligner,cpus_aligner,energy_consumption_aligner,CO2e_aligner,powerdraw_cpu_aligner,cpu_model_aligner,requested_memory_aligner +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,FAMSA,,default,81.0,20,4,835,46.9,84.62,45.97,1.23,1.45,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA),0.016666666666666666,36.9%,0.003,3 MB,5.4 MB,null,77.6 KB,3.5 KB,2,4.28 mWh,2.03 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.0,42.1%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB \ No newline at end of file diff --git a/test_merging.groovy b/test_merging.groovy index 5066bb6d..945481ae 100644 --- a/test_merging.groovy +++ b/test_merging.groovy @@ -1,10 +1,52 @@ @Grab('com.xlson.groovycsv:groovycsv:1.3') import static com.xlson.groovycsv.CsvParser.parseCsv -def cleanTrace(trace) { + +/** + * Saves a list of maps to a CSV file. + * + * @param data The list of maps to be saved. Each map represents a row in the CSV. + * @param fileName The name of the file to save the CSV data to. + */ +def saveMapToCsv(List data, String fileName) { + if (data.isEmpty()) { + println "No data to write" + return + } + + // Extract headers from the keys of the first map + def headers = data[0].keySet().join(',') + + // Generate CSV content by joining the values of each map with commas + def csvContent = data.collect { row -> + row.values().join(',') + }.join('\n') + + // Write headers and CSV content to the specified file + new File(fileName).withWriter { writer -> + writer.write(headers + '\n' + csvContent) + } +} + + +/** + * Cleans the trace data by converting each row into a mutable map + * and performing necessary transformations. + * + * The following transformations are performed: + * - Extract the tag from the 'name' column using a regex pattern + * - Extract 'id' and 'args' from the tag + * - Process the 'full_name' to extract workflow and process details + * + * @param trace The trace data to be cleaned. + * @return The cleaned trace data. + */ +def cleanTrace(ArrayList trace) { + // Convert each row into a mutable map for dynamic property addition def cleanedTrace = trace.collect { row -> - def mutableRow = row.toMap() + + def mutableRow = new LinkedHashMap(row) // Extract the tag from the 'name' column using a regex pattern def tagMatch = (mutableRow.name =~ /\((.*)\)/) @@ -12,7 +54,7 @@ def cleanTrace(trace) { // Extract 'id' and 'args' from the tag safely mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() - mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : null } + mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : "default" } // Process the 'full_name' to extract workflow and process details mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() @@ -27,6 +69,11 @@ def cleanTrace(trace) { } } + // if args_tree is null, default + if (mutableRow.args == null) { + mutableRow.args = "default" + } + return mutableRow } @@ -34,8 +81,23 @@ def cleanTrace(trace) { return cleanedTrace.findAll { it != null } } -// Utility function to convert time strings to minutes -def convertTime(String timeStr) { + +/** + * Utility function to convert time strings to minutes. + * + * This function takes a time string in the format of hours, minutes, seconds, and milliseconds, + * and converts it to a total number of minutes. + * + * Example input formats: + * - "1h 30m" + * - "45m 30s" + * - "2h 15m 10s 500ms" + * + * @param timeStr The time string to be converted. + * @return The total time in minutes as a double. + * @throws IllegalArgumentException if the time string is not in the correct format. + */ + def convertTime(String timeStr) { def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ def matcher = timeStr.trim() =~ pattern @@ -51,8 +113,20 @@ def convertTime(String timeStr) { return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) } -// Utility function to convert memory to GB -def convertMemory(String memory) { +/** + * Utility function to convert memory to GB. + * + * This function takes a memory string with units (GB, MB, KB) and converts it to gigabytes (GB). + * + * Example input formats: + * - "16GB" + * - "2048MB" + * - "1048576KB" + * + * @param memory The memory string to be converted. + * @return The memory in gigabytes as a double, or null if the input is invalid. + */ + def convertMemory(String memory) { if (!memory) return null if (memory.contains("GB")) { @@ -65,65 +139,198 @@ def convertMemory(String memory) { return null } -// Prepare trace trees -def prepTreeTrace(trace) { - def traceTrees = trace.findAll { it.subworkflow == "COMPUTE_TREES" } - traceTrees.each { row -> - row.args_tree = row.args - row.tree = row.process.replace("_GUIDETREE", "") - row.time_tree = convertTime(row.realtime) - row.memory_tree = convertMemory(row.rss) - row.cpus_tree = row.cpus + +def prepTrace(trace, suffix_to_replace, subworkflow, keys) { + + // Extract the tree and align traces separately + def trace_subworkflow = trace.findAll { it.subworkflow == subworkflow } + + // For each row, create a new row with the necessary keys and values + trace_subworkflow.each { row -> + def newRow = [:] + + // Clean the names (remove the unnecessary suffix) + newRow.tree = row.process.replace(suffix_to_replace, "") + + def suffix = "" + if(subworkflow == "ALIGN") { + suffix = "_aligner" + specific_key = "aligner" + } else if(subworkflow == "COMPUTE_TREES") { + suffix = "_tree" + specific_key = "tree" + } + + + keys.each { key -> + + + def newKey = key + suffix + + if (key in ['id', 'name', "tree", "aligner"]) { + newKey = key + } + + row[specific_key] = row.process.replace(suffix_to_replace, "") + + if ((key == 'realtime' || key == 'rss')) { + newRow[newKey] = (key == 'realtime') ? convertTime(row[key]) : convertMemory(row[key]) + }else if(key == "args") { + newRow[newKey+"_clean"] = row.args + }else { + newRow[newKey] = row[key] + } + } + + row.clear() + row.putAll(newRow) } - return traceTrees + return trace_subworkflow } -// Prepare align traces -def prepAlignTrace(trace) { - def traceAlign = trace.findAll { it.subworkflow == "ALIGN" } - traceAlign.each { row -> - row.args_aligner = row.args - row.aligner = row.process.replace("_ALIGN", "") - row.time_align = convertTime(row.realtime) - row.memory_align = convertMemory(row.rss) - row.cpus_align = row.cpus + + +/** + * Processes the latest trace file in the specified directory based on the given pattern. + * + * This function identifies and parses the latest trace file, filters lines related to evaluation, + * and converts the trace data into CSV format. + * + * @param traceDirPath The path to the directory containing trace files. + * @param filePattern The pattern to identify the trace files. + * @return The parsed CSV data from the trace file. + */ +def latesTraceFileToCSV(String traceDirPath, String filePattern) { + // Identify and parse the latest trace file based on the given pattern + def traceFile = new File(traceDirPath).listFiles().findAll { it.name.startsWith(filePattern) }.sort { -it.lastModified() }.take(1)[0] + + // Keep only the lines that report running times related to evaluation + def header = traceFile.readLines()[0].replaceAll("\t", ",") + def traceFileAlign = traceFile.readLines().findAll { it.contains("COMPLETED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") + def trace = header + "\n" + traceFileAlign + + // Parse the trace data into CSV format + def traceCsv = parseCsv(trace) + + return traceCsv +} + + +def keepKeysFromIterator(iterator, keysToKeep) { + def modifiedData = iterator.collect { row -> + def mutableRow = row.toMap().findAll { key, value -> + keysToKeep.contains(key) + } + return mutableRow } - return traceAlign + // conver back to iterator + modifiedData = modifiedData.collect { it as Map } + return modifiedData } -def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ - // Read the summary file with the scientific evaluation - def data = new File(summary_file).readLines() +def mergeListsById(list1, list2, idKey) { - // Identify and parse the latest trace file - def trace_file = new File("${trace_dir_path}").listFiles().findAll { it.name.startsWith("execution_trace") }.sort { -it.lastModified() }.take(1)[0] + def map1 = list1.collectEntries { [(it[idKey]): it] } - // Keep only the lines that report running times related to evaluation - def header = trace_file.readLines()[0].replaceAll("\t", ",") - def trace_file_align = trace_file.readLines().findAll { it.contains("CACHED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") - def trace = header + "\n" + trace_file_align - def trace_csv = parseCsv(trace) + def mergedList = list2.collect { row -> + def id = row[idKey] + def mergedRow = map1.containsKey(id) ? map1[id] + row : row + return mergedRow + } + + // convert back to iterator + return mergedList +} + +/** + * Processes the latest trace file in the specified directory. + * + * This function identifies and parses the latest trace file based on the given pattern, filters lines related to evaluation, + * cleans the trace data, and extracts tree and alignment traces separately. + * + * @param traceDirPath The path to the directory containing trace files. + * @param filePattern The pattern to identify the trace files. + * @return A map containing the tree traces and alignment traces. + */ +def processLatestTraceFile(String traceDirPath) { + + def traceCsv = latesTraceFileToCSV(traceDirPath, "execution_trace") + def co2Csv = latesTraceFileToCSV(traceDirPath, "co2footprint_trace") + + co2Csv = keepKeysFromIterator(co2Csv, ["name", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"]) + trace_co2_csv = mergeListsById(traceCsv.collect { it.toMap() }, co2Csv, "name") + + keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] + // Extract the information from the tag + def cleanTraceData = cleanTrace(trace_co2_csv) - def cleanTraceData = cleanTrace(trace_csv) - def traceTrees = prepTreeTrace(cleanTraceData) - def traceAlign = prepAlignTrace(cleanTraceData) + // Extract the tree and align traces separately + def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) + def traceAlign = prepTrace(cleanTraceData, suffix_to_replace = "_ALIGN", subworkflow = "ALIGN", keys) + + // Return the extracted traces as a map + return [traceTrees: traceTrees, traceAlign: traceAlign] +} + + + +def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ + + // ------------------- + // TRACE FILE + // ------------------- + + // 1. Identify and parse the latest trace file + // 2. Clean the trace (only completed tasks, keep only needed columns) + // 3. Extract tree and align traces separately + def trace_file = processLatestTraceFile(trace_dir_path) + + // ------------------- + // SUMMARY FILE + // ------------------- + + // Parse the summary data (scientific accuracy file: SP, TC etc.) + def data = parseCsv(new File(summary_file).readLines().collect { it.replaceAll("\t", ",") }.join("\n")) + data = data.collect { row -> + def mutableRow = row.toMap() + return mutableRow + } + + print("##############################################################") + print("\n") + print(trace_file) + print("\n\n") + // Merge the summary data with the trace data def mergedData = [] data.each { row -> - def treeMatch = traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree == row.args_tree } - def alignMatch = traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner == row.args_aligner } + + + print("##### matching -----------------------------------------------------------") + print("\n") + print(row) + print("\n") + def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean } + print(treeMatch) + print("\n") + def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean } + print(alignMatch) + print("\n") def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) mergedData << mergedRow } - new File(outFileName).withWriter { writer -> writer.write(mergedData as String) } + + // Save the merged data to a file + saveMapToCsv(mergedData, outFileName) } -outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" +outdir = "/home/luisasantus/Desktop/multiplesequencealign/res2" def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def outFileName = "${outdir}/../test_merged.csv" def trace_dir_path = "${outdir}/pipeline_info/" +def co2_path = "${outdir}/pipeline_info/execution_trace_CO2" merge_summary_and_traces(summary_file, trace_dir_path, outFileName) \ No newline at end of file diff --git a/trace_trees.csv b/trace_trees.csv new file mode 100644 index 00000000..9faa0313 --- /dev/null +++ b/trace_trees.csv @@ -0,0 +1 @@ +[[task_id:8, hash:25/a00b09, native_id:3120660, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:39.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:68.4 KB, wchar:832 B, cpus:2, start:2024-12-13 14:51:37.471, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:CLUSTALO, time_tree:0.0, memory_tree:0.0031, cpus_tree:2], [task_id:10, hash:fb/43b990, native_id:3120996, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:97.0%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:70.7 KB, wchar:2.7 KB, cpus:2, start:2024-12-13 14:51:39.049, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:CLUSTALO, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:12, hash:c0/beddb1, native_id:3121216, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:41.6%, rss:2.9 MB, peak_rss:2.9 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:40.326, tag:seatoxin-ref args: -gt upgma -medoidtree, id:seatoxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:-gt upgma -medoidtree, tree:FAMSA, time_tree:0.0, memory_tree:0.0029, cpus_tree:2], [task_id:15, hash:cd/87115e, native_id:3121867, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:46.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:42.670, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:14, hash:2b/424e9a, native_id:3122153, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:49.2%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:78.8 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:45.916, tag:toxin-ref args: -gt upgma -medoidtree, id:toxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:-gt upgma -medoidtree, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:13, hash:64/99e6a0, native_id:3122770, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:82.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:49.370, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:11, hash:4e/56256c, native_id:3123495, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:61.0%, rss:6.2 MB, peak_rss:6.2 MB, vmem:8.7 MB, peak_vmem:8.7 MB, rchar:1010.5 KB, wchar:9.7 KB, cpus:2, start:2024-12-13 14:51:53.106, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:MAFFT, time_tree:0.016666666666666666, memory_tree:0.0062, cpus_tree:2], [task_id:9, hash:bb/32bbe3, native_id:3123438, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:70.7%, rss:7.4 MB, peak_rss:7.4 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:998.5 KB, wchar:4 KB, cpus:2, start:2024-12-13 14:51:52.950, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:MAFFT, time_tree:0.016666666666666666, memory_tree:0.0074, cpus_tree:2]] \ No newline at end of file From 7bb63f116dfebcb7b9da1eba4452d900c690a202 Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 12:49:11 +0100 Subject: [PATCH 21/61] groovy functional --- assets/toolsheet.csv | 1 + test_merged.csv | 39 +++++- test_merging.groovy | 280 +++++++++++++++++++++++-------------------- 3 files changed, 186 insertions(+), 134 deletions(-) diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 04e0e679..552e27b8 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,2 +1,3 @@ tree,args_tree,aligner,args_aligner FAMSA,,FAMSA, +,,MAFFT,--dpparttree \ No newline at end of file diff --git a/test_merged.csv b/test_merged.csv index 450c97d8..3c8e7268 100644 --- a/test_merged.csv +++ b/test_merged.csv @@ -1,2 +1,37 @@ -id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,plddt,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,sp,total_gaps,avg_gaps,TCS,tc,EVALUATED,APDB,iRMSD,NiRMSD,name,realtime_tree,%cpu_tree,rss_tree,peak_rss_tree,vmem_tree,peak_mem_tree,rchar_tree,wchar_tree,cpus_tree,energy_consumption_tree,CO2e_tree,powerdraw_cpu_tree,cpu_model_tree,requested_memory_tree,realtime_aligner,%cpu_aligner,rss_aligner,peak_rss_aligner,vmem_aligner,peak_mem_aligner,rchar_aligner,wchar_aligner,cpus_aligner,energy_consumption_aligner,CO2e_aligner,powerdraw_cpu_aligner,cpu_model_aligner,requested_memory_aligner -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,FAMSA,,default,81.0,20,4,835,46.9,84.62,45.97,1.23,1.45,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA),0.016666666666666666,36.9%,0.003,3 MB,5.4 MB,null,77.6 KB,3.5 KB,2,4.28 mWh,2.03 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.0,42.1%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB \ No newline at end of file +id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,plddt,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,total_gaps,avg_gaps,TCS,tc,EVALUATED,APDB,iRMSD,NiRMSD,sp,name,realtime_aligner,%cpu_aligner,rss_aligner,peak_rss_aligner,vmem_aligner,peak_mem_aligner,rchar_aligner,wchar_aligner,cpus_aligner,energy_consumption_aligner,CO2e_aligner,powerdraw_cpu_aligner,cpu_model_aligner,requested_memory_aligner +toxin-ref,63.5,61.0,74,20,44.45,,null,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,default,310,15.5,810,51.9,,,,,89.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,41.4%,0.0031,3.1 MB,5.4 MB,null,79 KB,5.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,CLUSTALO,,default,null,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,330,16.5,802,61.0,,,,,89.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (toxin-ref),0.0,58.5%,0.006900000000000001,6.9 MB,84.4 MB,null,70.6 KB,2.7 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,KALIGN,,default,330,16.5,808,61.0,,,,,92.9,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (toxin-ref tree: DEFAULT),0.016666666666666666,36.4%,0.0032,3.2 MB,4.3 MB,null,109.3 KB,4.6 KB,2,4.25 mWh,2.02 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3,290,14.5,801,54.5,,,,,92.5 +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAFFT,--dpparttree,--dpparttree,330,16.5,800,51.9,,,,,89.5,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT args: --dpparttree),0.0,79.0%,0.0063,6.3 MB,8.8 MB,null,991.3 KB,11.1 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,LEARNMSA,,default,78,3.9,755,51.9,,,,,82.5,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (toxin-ref tree: DEFAULT),4.366666666666666,134.0%,1.4,1.4 GB,4.8 GB,null,80.4 MB,293 KB,2,2.54 Wh,1.21 g,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAFFT,,default,310,15.5,796,54.5,,,,,89.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT),0.0,61.4%,0.006,6 MB,8.6 MB,null,991.3 KB,10.4 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAGUS,,default,310,15.5,814,61.0,,,,,94.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA),0.0,49.5%,0.0029,2.9 MB,5.4 MB,null,76.9 KB,3.7 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.05,154.7%,0.0513,51.3 MB,354.2 MB,null,18 MB,565.2 KB,4,33.63 mWh,15.97 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAGUS,,default,310,15.5,814,61.0,,,,,94.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA),0.05,154.7%,0.0513,51.3 MB,354.2 MB,null,18 MB,565.2 KB,4,33.63 mWh,15.97 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,CLUSTALO,,default,290,14.5,801,64.9,,,,,92.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (toxin-ref tree: DEFAULT),0.0,52.3%,0.0063,6.3 MB,11 MB,null,102.4 KB,2.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,TCOFFEE,-output fasta_aln,default,310,15.5,826,54.5,,,,,92.5 +toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,330,16.5,802,61.0,,,,,89.3 +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,FAMSA,,default,330,16.5,802,61.0,,,,,89.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,41.4%,0.0031,3.1 MB,5.4 MB,null,79 KB,5.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,UPP,-m amino,default,390,19.5,807,55.8,,,,,90.2 +toxin-ref,63.5,61.0,74,20,44.45,,null,,default,CONSENSUS,,default,330,16.5,809,66.2,,,,,94.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (toxin-ref),0.012783333333333334,64.0%,0.0032,3.2 MB,4.6 MB,null,3.5 MB,2.9 MB,2,4.44 mWh,2.11 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,27.6%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,CLUSTALO,,default,null,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref),0.0,58.8%,0.0029,2.9 MB,5.4 MB,null,68.4 KB,824 B,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,MAFFT,,default,null,,default,20,4,810,42.9,86.15,75.51,0.80,0.93,77.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref),0.016666666666666666,54.8%,0.0031,3.1 MB,4.3 MB,null,998.5 KB,3.9 KB,2,5.28 mWh,2.51 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MTMALIGN,,default,60,12,789,55.1,84.62,85.97,0.54,0.64,80.6,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN (seatoxin-ref tree: DEFAULT),0.016666666666666666,33.0%,0.0031,3.1 MB,4.3 MB,null,7.4 MB,1.2 MB,2,4.06 mWh,1.93 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,FOLDMASON,,default,20,4,810,42.9,86.15,75.51,0.80,0.93,77.8 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,FAMSA,,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,27.6%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,MUSCLE5,,default,20,4,819,55.1,87.03,73.48,0.90,1.03,83.6 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,TCOFFEE,-output fasta_aln,default,20,4,827,51.0,87.03,74.49,0.89,1.02,81.9 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,LEARNMSA,,default,9,1.8,628,16.3,87.78,57.72,1.14,1.30,67.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (seatoxin-ref tree: DEFAULT),4.483333333333333,115.4%,1.3,1.3 GB,4.8 GB,null,80.4 MB,290.4 KB,2,2.33 Wh,1.11 g,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAGUS,,default,35,7,813,55.1,83.30,81.00,0.74,0.89,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA),0.0,40.3%,0.003,3 MB,5.4 MB,null,77.6 KB,3.5 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.05,139.5%,0.030899999999999997,30.9 MB,254.5 MB,null,17.5 MB,198.3 KB,4,31.09 mWh,14.77 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAGUS,,default,35,7,813,55.1,83.30,81.00,0.74,0.89,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA),0.05,139.5%,0.030899999999999997,30.9 MB,254.5 MB,null,17.5 MB,198.3 KB,4,31.09 mWh,14.77 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,3DCOFFEE,-method TMalign_pair -output fasta_aln,default,35,7,799,63.3,87.03,83.33,0.65,0.75,85.6 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,3DCOFFEE,-method TMalign_pair -output fasta_aln,-method_TMalign_pair,35,7,799,63.3,87.03,83.33,0.65,0.75,85.6 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,KALIGN,,default,20,4,834,51.0,87.69,76.44,0.81,0.92,82.6,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (seatoxin-ref tree: DEFAULT),0.0,47.1%,0.0031,3.1 MB,4.3 MB,null,107.1 KB,2 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,CLUSTALO,,default,20,4,835,51.0,87.91,76.50,0.82,0.93,81.9,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (seatoxin-ref tree: DEFAULT),0.0,50.0%,0.0032,3.2 MB,4.3 MB,null,100.2 KB,727 B,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3,20,4,834,46.9,87.47,76.13,0.81,0.92,81.7 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,UPP,-m amino,default,20,4,834,46.9,87.47,75.13,0.84,0.96,79.9 +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAFFT,,default,35,7,811,59.2,82.20,81.28,0.72,0.87,86.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT),0.0,71.7%,0.0060999999999999995,6.1 MB,8.6 MB,null,979.3 KB,4.2 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAFFT,--dpparttree,--dpparttree,35,7,798,57.1,82.86,74.80,0.89,1.07,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT args: --dpparttree),0.0,68.6%,0.0064,6.4 MB,8.6 MB,null,979.3 KB,4.3 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB +seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,CONSENSUS,,default,20,4,826,51.0,87.03,73.23,0.90,1.03,82.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (seatoxin-ref),0.018333333333333333,56.2%,0.0033,3.3 MB,4.6 MB,null,1 MB,593 KB,2,5.79 mWh,2.75 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB diff --git a/test_merging.groovy b/test_merging.groovy index 945481ae..2598772c 100644 --- a/test_merging.groovy +++ b/test_merging.groovy @@ -24,64 +24,30 @@ def saveMapToCsv(List data, String fileName) { // Write headers and CSV content to the specified file new File(fileName).withWriter { writer -> - writer.write(headers + '\n' + csvContent) + writer.write(headers + '\n' + csvContent + '\n') } } - /** - * Cleans the trace data by converting each row into a mutable map - * and performing necessary transformations. - * - * The following transformations are performed: - * - Extract the tag from the 'name' column using a regex pattern - * - Extract 'id' and 'args' from the tag - * - Process the 'full_name' to extract workflow and process details + * Filters each row in the given iterator to retain only the specified keys. * - * @param trace The trace data to be cleaned. - * @return The cleaned trace data. + * @param iterator The iterator containing rows of data. + * @param keysToKeep A list of keys to retain in each row. + * @return A new iterator with rows containing only the specified keys. */ -def cleanTrace(ArrayList trace) { - - // Convert each row into a mutable map for dynamic property addition - def cleanedTrace = trace.collect { row -> - def mutableRow = new LinkedHashMap(row) - - // Extract the tag from the 'name' column using a regex pattern - def tagMatch = (mutableRow.name =~ /\((.*)\)/) - mutableRow.tag = tagMatch ? tagMatch[0][1] : null - - // Extract 'id' and 'args' from the tag safely - mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() - mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : "default" } - - // Process the 'full_name' to extract workflow and process details - mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() - def nameParts = mutableRow.full_name?.tokenize(':') ?: [] - mutableRow.process = nameParts ? nameParts.last() : null - mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null - - // Replace "null" strings with actual null values - mutableRow.each { key, value -> - if (value == 'null') { - mutableRow[key] = null - } - } - - // if args_tree is null, default - if (mutableRow.args == null) { - mutableRow.args = "default" +def keepKeysFromIterator(iterator, keysToKeep) { + def modifiedData = iterator.collect { row -> + def mutableRow = row.toMap().findAll { key, value -> + keysToKeep.contains(key) } - return mutableRow } - - // Return the cleaned trace - return cleanedTrace.findAll { it != null } + // conver back to iterator + modifiedData = modifiedData.collect { it as Map } + return modifiedData } - /** * Utility function to convert time strings to minutes. * @@ -113,6 +79,7 @@ def cleanTrace(ArrayList trace) { return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) } + /** * Utility function to convert memory to GB. * @@ -140,58 +107,9 @@ def cleanTrace(ArrayList trace) { } -def prepTrace(trace, suffix_to_replace, subworkflow, keys) { - - // Extract the tree and align traces separately - def trace_subworkflow = trace.findAll { it.subworkflow == subworkflow } - - // For each row, create a new row with the necessary keys and values - trace_subworkflow.each { row -> - def newRow = [:] - - // Clean the names (remove the unnecessary suffix) - newRow.tree = row.process.replace(suffix_to_replace, "") - - def suffix = "" - if(subworkflow == "ALIGN") { - suffix = "_aligner" - specific_key = "aligner" - } else if(subworkflow == "COMPUTE_TREES") { - suffix = "_tree" - specific_key = "tree" - } - - - keys.each { key -> - - - def newKey = key + suffix - - if (key in ['id', 'name', "tree", "aligner"]) { - newKey = key - } - - row[specific_key] = row.process.replace(suffix_to_replace, "") - - if ((key == 'realtime' || key == 'rss')) { - newRow[newKey] = (key == 'realtime') ? convertTime(row[key]) : convertMemory(row[key]) - }else if(key == "args") { - newRow[newKey+"_clean"] = row.args - }else { - newRow[newKey] = row[key] - } - } - - row.clear() - row.putAll(newRow) - } - return trace_subworkflow -} - - - /** - * Processes the latest trace file in the specified directory based on the given pattern. + * Processes the latest trace file in the specified directory. + * The trace file is identified based on the given filePattern. * * This function identifies and parses the latest trace file, filters lines related to evaluation, * and converts the trace data into CSV format. @@ -216,37 +134,76 @@ def latesTraceFileToCSV(String traceDirPath, String filePattern) { } -def keepKeysFromIterator(iterator, keysToKeep) { - def modifiedData = iterator.collect { row -> - def mutableRow = row.toMap().findAll { key, value -> - keysToKeep.contains(key) - } - return mutableRow - } - // conver back to iterator - modifiedData = modifiedData.collect { it as Map } - return modifiedData -} - - +/** + * Merges two lists of maps based on a common ID key. + * + * @param list1 The first list of maps. + * @param list2 The second list of maps. + * @param idKey The key used to identify and merge maps from both lists. + * @return A new list of merged maps. + */ def mergeListsById(list1, list2, idKey) { - + // Create a map from list1 with the idKey as the key and the map as the value def map1 = list1.collectEntries { [(it[idKey]): it] } + // Iterate over list2 and merge with corresponding entries from map1 def mergedList = list2.collect { row -> def id = row[idKey] def mergedRow = map1.containsKey(id) ? map1[id] + row : row return mergedRow } - // convert back to iterator + // Return the merged list return mergedList } + +/** + * Cleans the trace data by converting each row into a mutable map + * and performing necessary transformations. + * + * The following transformations are performed: + * - Extract the tag from the 'name' column using a regex pattern + * - Extract 'id' and 'args' from the tag + * - Process the 'full_name' to extract workflow and process details + * + * @param trace The trace data to be cleaned. + * @return The cleaned trace data. + */ +def cleanTrace(ArrayList trace) { + + // Convert each row into a mutable map for dynamic property addition + def cleanedTrace = trace.collect { row -> + + def mutableRow = new LinkedHashMap(row) + + // Extract the tag from the 'name' column using a regex pattern + def tagMatch = (mutableRow.name =~ /\((.*)\)/) + mutableRow.tag = tagMatch ? tagMatch[0][1] : null + + // Extract 'id' and 'args' from the tag safely + mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() + mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : "default" } + + // Process the 'full_name' to extract workflow and process details + mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() + def nameParts = mutableRow.full_name?.tokenize(':') ?: [] + mutableRow.process = nameParts ? nameParts.last() : null + mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null + + return mutableRow + } + + // Return the cleaned trace + return cleanedTrace.findAll { it != null } +} + + + /** * Processes the latest trace file in the specified directory. * - * This function identifies and parses the latest trace file based on the given pattern, filters lines related to evaluation, + * This function identifies and parses the latest trace file based on the given pattern, filters columns to be reported for evaluation, * cleans the trace data, and extracts tree and alignment traces separately. * * @param traceDirPath The path to the directory containing trace files. @@ -255,26 +212,96 @@ def mergeListsById(list1, list2, idKey) { */ def processLatestTraceFile(String traceDirPath) { + // Parse the trace file def traceCsv = latesTraceFileToCSV(traceDirPath, "execution_trace") + // Parse the co2 file def co2Csv = latesTraceFileToCSV(traceDirPath, "co2footprint_trace") + // Merge the trace and co2 files + // we need to do this because the co2 file has the energy consumption and CO2e but misses other columns of interest from the main file co2Csv = keepKeysFromIterator(co2Csv, ["name", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"]) trace_co2_csv = mergeListsById(traceCsv.collect { it.toMap() }, co2Csv, "name") - keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] - // Extract the information from the tag + + // Retain only the necessary columns and parse arguments from tree and aligner def cleanTraceData = cleanTrace(trace_co2_csv) // Extract the tree and align traces separately def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) def traceAlign = prepTrace(cleanTraceData, suffix_to_replace = "_ALIGN", subworkflow = "ALIGN", keys) - // Return the extracted traces as a map return [traceTrees: traceTrees, traceAlign: traceAlign] } +/** + * Prepares and modifies trace data by retaining and transforming specified keys. + * We need to do this because the trace data needs to have a suffix assigned + * depending on the subworkflow type (ALIGN or COMPUTE_TREES), so that we can identify + * which resource usage data corresponds to which process. + * + * @param trace The list of trace data maps. + * @param suffix_to_replace The suffix to be removed from the process names. + * @param subworkflow The subworkflow type to filter the trace data. + * @param keys The list of keys to retain and transform in the trace data. + * @return The modified trace data for the specified subworkflow. + */ +def prepTrace(trace, suffix_to_replace, subworkflow, keys) { + + // Extract the tree and align traces separately + def trace_subworkflow = trace.findAll { it.subworkflow == subworkflow } + + // For each row, create a new row with the necessary keys and values + trace_subworkflow.each { row -> + def newRow = [:] + + // Clean the names (remove the unnecessary suffix) + newRow.tree = row.process.replace(suffix_to_replace, "") + + def suffix = "" + if(subworkflow == "ALIGN") { + suffix = "_aligner" + specific_key = "aligner" + } else if(subworkflow == "COMPUTE_TREES") { + suffix = "_tree" + specific_key = "tree" + } + + + keys.each { key -> + + def newKey = key + suffix + + if (key in ['id', 'name', "tree", "aligner"]) { + newKey = key + } + row[specific_key] = row.process.replace(suffix_to_replace, "") + + if ((key == 'realtime' || key == 'rss')) { + newRow[newKey] = (key == 'realtime') ? convertTime(row[key]) : convertMemory(row[key]) + }else if(key == "args") { + newRow[newKey+"_clean"] = row.args + }else { + newRow[newKey] = row[key] + } + } + + row.clear() + row.putAll(newRow) + } + return trace_subworkflow +} + + + +/** + * Merges summary data with trace data from the latest trace file. + * + * @param summary_file The path to the summary file. + * @param trace_dir_path The directory path containing trace files. + * @param outFileName The name of the output file to save the merged data. + */ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ @@ -298,25 +325,14 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ return mutableRow } - print("##############################################################") - print("\n") - print(trace_file) - print("\n\n") - // Merge the summary data with the trace data + + // ------------------- + // MERGE + // ------------------- def mergedData = [] data.each { row -> - - - print("##### matching -----------------------------------------------------------") - print("\n") - print(row) - print("\n") def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean } - print(treeMatch) - print("\n") def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean } - print(alignMatch) - print("\n") def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) mergedData << mergedRow } @@ -326,7 +342,7 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ } -outdir = "/home/luisasantus/Desktop/multiplesequencealign/res2" +outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def outFileName = "${outdir}/../test_merged.csv" From 84e53ba16fdbc9e708397904e4ebc9984ebe722c Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 16:24:21 +0100 Subject: [PATCH 22/61] Add groovy in main code --- bin/shiny_app/shiny_app.py | 12 +- .../shiny_app_merge_score_and_trace.py | 108 ----- docs/output.md | 1 + modules/local/prepare_shiny.nf | 3 - nextflow.config | 1 + .../main.nf | 448 +++++++++++++++--- test_merged.csv | 37 -- test_merging.groovy | 352 -------------- workflows/multiplesequencealign.nf | 2 - 9 files changed, 373 insertions(+), 591 deletions(-) delete mode 100644 bin/shiny_app/shiny_app_merge_score_and_trace.py delete mode 100644 test_merged.csv delete mode 100644 test_merging.groovy diff --git a/bin/shiny_app/shiny_app.py b/bin/shiny_app/shiny_app.py index dd79529f..2eb704ad 100644 --- a/bin/shiny_app/shiny_app.py +++ b/bin/shiny_app/shiny_app.py @@ -7,21 +7,11 @@ from pathlib import Path import sys import os -import shiny_app_merge_score_and_trace as ms # Load file # ---------------------------------------------------------------------------- -summary_report = "./shiny_data_with_trace.csv" -trace = "./trace.txt" - -if not os.path.exists(summary_report): - summary_report_no_trace = "./shiny_data.csv" - # run merge script here - if os.path.exists(trace): - ms.merge_data_and_trace(summary_report_no_trace, trace, summary_report) - else: - summary_report = summary_report_no_trace +summary_report = "./complete_summary_stats_eval_times.csv" try: inputfile = pd.read_csv(summary_report) diff --git a/bin/shiny_app/shiny_app_merge_score_and_trace.py b/bin/shiny_app/shiny_app_merge_score_and_trace.py deleted file mode 100644 index aca55c0d..00000000 --- a/bin/shiny_app/shiny_app_merge_score_and_trace.py +++ /dev/null @@ -1,108 +0,0 @@ -import pandas as pd -import re - -def convert_time(time_str): - # Regular expression to match the time components - pattern = re.compile(r'((?P\d+(\.\d+)?)h)?\s*((?P\d+(\.\d+)?)m)?\s*((?P\d+(\.\d+)?)s)?\s*((?P\d+(\.\d+)?)ms)?') - match = pattern.fullmatch(time_str.strip()) - - if not match: - print(time_str) - raise ValueError("Time string is not in the correct format") - - time_components = match.groupdict(default='0') - - hours = float(time_components['hours']) - minutes = float(time_components['minutes']) - seconds = float(time_components['seconds']) - milliseconds = float(time_components['milliseconds']) - - # Convert everything to minutes - total_minutes = (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) - - return total_minutes - -def convert_memory(memory): - # from anything to GB - if memory is not None: - if "GB" in memory: - memory = memory.replace('GB', '') - elif "MB" in memory: - memory = memory.replace('MB', '') - memory = float(memory)/1000 - elif "KB" in memory: - memory = memory.replace('KB', '') - memory = float(memory)/1000000 - return memory - -def cleanTrace(trace): - # Update trace file - def extract_element(row, nelement): - elements = row.split(':') - return elements[nelement] - - trace["tag"] = trace.name.str.split('(', expand = True)[1].str.split(')', expand = True)[0] - trace["id"] = trace.tag.str.split(expand = True)[0] - trace["args"] = trace.tag.str.split("args:", expand=True)[1] - trace["full_name"] = trace.name.str.split('(', expand = True)[0].str.strip() - trace["process"] = trace.full_name.apply(extract_element, nelement=-1) - trace["subworkflow"] = trace.full_name.apply(extract_element, nelement=-2) - trace.replace('null', pd.NA, inplace=True) - return trace - -def prep_tree_trace(trace): - trace_trees = trace[trace["subworkflow"] == "COMPUTE_TREES"] - # rename args to args_tree - trace_trees.rename(columns={"args": "args_tree"}, inplace=True) - # rename process to tree and remove _GUIDETREE - trace_trees["tree"] = trace_trees["process"].str.replace("_GUIDETREE", "") - # subselect only the columns we need - trace_trees = trace_trees[["id", "args_tree", "tree", "realtime", "rss", "cpus"]] - trace_trees.rename(columns={"realtime": "time_tree"}, inplace=True) - trace_trees.rename(columns={"rss": "memory_tree"}, inplace=True) - trace_trees.rename(columns={"cpus": "cpus_tree"}, inplace=True) - trace_trees.replace('null', pd.NA, inplace=True) - print(trace_trees) - # remove ms from time_tree and convert it to min - trace_trees["time_tree"] = trace_trees["time_tree"].apply(convert_time) - # convert memory to GB - trace_trees["memory_tree"] = trace_trees["memory_tree"].apply(convert_memory) - return trace_trees - -def prep_align_trace(trace): - trace_align = trace[trace["subworkflow"] == "ALIGN"] - # rename args to args_align - trace_align.rename(columns={"args": "args_aligner"}, inplace=True) - # rename process to align and remove _ALIGN - trace_align["aligner"] = trace_align["process"].str.replace("_ALIGN", "") - # subselect only the columns we need - trace_align = trace_align[["id", "args_aligner", "aligner", "realtime", "rss", "cpus"]] - trace_align.rename(columns={"realtime": "time_align"}, inplace=True) - trace_align.rename(columns={"rss": "memory_align"}, inplace=True) - trace_align.rename(columns={"cpus": "cpus_align"}, inplace=True) - trace_align.replace('null', pd.NA, inplace=True) - # remove ms from time_align and convert it to min - trace_align["time_align"] = trace_align["time_align"].apply(convert_time) - # convert memory to GB - trace_align["memory_align"] = trace_align["memory_align"].apply(convert_memory) - return trace_align - - -def merge_data_and_trace(data_file,trace_file,out_file_name): - # read in shiny_data.csv - data = pd.read_csv(data_file) - # read in trace - # check if trace file has more than 1 row - if len(pd.read_csv(trace_file, sep='\t')) > 1: - trace = pd.read_csv(trace_file, sep='\t') - clean_trace = cleanTrace(trace) - trace_trees = prep_tree_trace(clean_trace) - trace_align = prep_align_trace(clean_trace) - #merge data and trace_trees - data_tree = pd.merge(data, trace_trees, on=["id", "tree", "args_tree"], how="left") - data_tree_align = pd.merge(data_tree, trace_align, on=["id", "aligner", "args_aligner"], how="left") - # write to file - data_tree_align.to_csv(out_file_name, index=False) - else: - # write to file - data.to_csv(out_file_name, index=False) diff --git a/docs/output.md b/docs/output.md index ff609e4e..37d6a681 100644 --- a/docs/output.md +++ b/docs/output.md @@ -26,6 +26,7 @@ Statistics about the input files are collected and summarized into a final csv f - `summary/stats/` - `complete_summary_stats.csv`: csv file containing the summary for all the statistics computed on the input file. + - `complete_summary_stats_with_trace.csv`: csv file containing the content of complete_summary_stats merged with the information of the trace file. This will not be produced if `-resume` is used. - `sequences/` - `seqstats/*_seqstats.csv`: file containing the sequence input length for each sequence in the family defined by the file name. If `--calc_seq_stats` is specified. - `perc_sim/*_txt`: file containing the pairwise sequence similarity for all input sequences. If `--calc_sim` is specified. diff --git a/modules/local/prepare_shiny.nf b/modules/local/prepare_shiny.nf index b8824e49..24d5654f 100644 --- a/modules/local/prepare_shiny.nf +++ b/modules/local/prepare_shiny.nf @@ -11,7 +11,6 @@ process PREPARE_SHINY { path (app) output: - tuple val(meta), path("shiny_data.csv"), emit: data path "shiny_app*" , emit: app path "static*" , emit: static_dir path "run.sh" , emit: run @@ -26,7 +25,6 @@ process PREPARE_SHINY { def docker_url = "community.wave.seqera.io/library/pip_numpy_pandas_plotly_pruned:e8ce557dd7db3767" def bash_command = "bash -c 'cd /app && shiny run --reload shiny_app.py'" """ - cp $table shiny_data.csv cp -r $app/* . rm $app echo -n 'docker run -v \$PWD:/app --network=host ' > run.sh @@ -41,7 +39,6 @@ process PREPARE_SHINY { stub: """ - touch shiny_data.csv touch shiny_app.R touch run.sh mkdir static diff --git a/nextflow.config b/nextflow.config index b4613d0a..259ddb8f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -275,6 +275,7 @@ plugins { id 'nf-co2footprint@1.0.0-beta' } + def co2_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') co2footprint { diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 3951136c..e6940ba2 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -136,9 +136,18 @@ workflow PIPELINE_COMPLETION { imNotification(summary_params, hook_url) } + + + def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" + def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" + def trace_dir_path = "${outdir}/pipeline_info/" + if (shiny_trace_mode) { - getTraceForShiny(trace_dir_path, shiny_dir_path, shiny_trace_mode) + merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") + }else{ + merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, null) } + } @@ -253,96 +262,379 @@ def methodsDescriptionText(mqc_methods_yaml) { return description_html.toString() } -def getHeader(trace_file){ - // Get the header of the trace file - def trace_lines = trace_file.readLines() - def header = trace_lines[0] - return header -} -def filterTraceForShiny(trace_file){ - // Retain only the lines that contain "COMPLETED" and "MULTIPLESEQUENCEALIGN:ALIGN" - def trace_lines = trace_file.readLines() - def shiny_trace_lines = [] - for (line in trace_lines){ - if (line.contains("COMPLETED") && line.contains("MULTIPLESEQUENCEALIGN:ALIGN")){ - shiny_trace_lines.add(line) + +import groovy.transform.Field + +/** + * Parses a CSV file and returns a list of maps representing the rows. + * + * @param csvContent The content of the CSV file as a string. + * @return A list of maps where each map represents a row in the CSV. + */ +def parseCsv(csvContent) { + def lines = csvContent.split('\n') + def headers = lines[0].split(',') + def data = [] + + lines.drop(1).each { line -> + def values = line.split(',') + def row = [:] + headers.eachWithIndex { header, index -> + row[header] = values[index] } + data << row } - return shiny_trace_lines + + return data } +/** + * Saves a list of maps to a CSV file. + * + * @param data The list of maps to be saved. Each map represents a row in the CSV. + * @param fileName The name of the file to save the CSV data to. + */ +def saveMapToCsv(List data, String fileName) { + if (data.isEmpty()) { + println "No data to write" + return + } -// if multiple lines have the same name column -// only the one with the latest timestamp will be kept -import java.time.LocalDateTime -import java.time.format.DateTimeFormatter - -def takeLatestComplete(traceInfos) { - - // colnames and the position of the columns name and start - colnames = traceInfos.first().split('\t').collect { it.trim() } - def name_index = colnames.indexOf("name") - def start_index = colnames.indexOf("start") - - // remove the column name line - traceInfos = traceInfos.drop(1) - // Initialize a map to store entries by their names and latest submit timestamps - def latestEntries = [:] - def formatter = DateTimeFormatter.ofPattern("yyyy-MM-dd HH:mm:ss.SSS") - // Iterate over each line - // If the name is not in the map or the submit timestamp is after the latest one, update the map - traceInfos.each { line -> - def values = line.split('\t') - def name = values[name_index] - def submit = LocalDateTime.parse(values[start_index], formatter) - if (!latestEntries.containsKey(name) || submit.isAfter(latestEntries[name][start_index])) { - latestEntries[name] = values - } + // Extract headers from the keys of the first map + def headers = data[0].keySet().join(',') + + // Generate CSV content by joining the values of each map with commas + def csvContent = data.collect { row -> + row.values().join(',') + }.join('\n') + + // Write headers and CSV content to the specified file + new File(fileName).withWriter { writer -> + writer.write(headers + '\n' + csvContent + '\n') } - def filteredData = colnames.join('\t') + '\n' - filteredData = filteredData + latestEntries.values().collect { it.join('\t') }.join('\n') - def result = [] - result.addAll(filteredData) - return result } -def getTraceForShiny(trace_dir_path, shiny_dir_path, shiny_trace_mode){ - // According to the mode selected, get either the latest trace file or all trace files - // If all trace files are selected, it is assumed that the trace files were generated with the "resume" mode - def trace_dir = new File("${trace_dir_path}") - def trace_files = [] - if (shiny_trace_mode == "all"){ - trace_files = trace_dir.listFiles().findAll { it.name.startsWith("execution_trace") } +/** + * Filters each row in the given ArrayList to retain only the specified keys. + * + * @param iterator The ArrayList containing rows of data. + * @param keysToKeep A list of keys to retain in each row. + * @return A new ArrayList with rows containing only the specified keys. + */ + +def keepKeysFromArrayList(arrayList, keysToKeep) { + def modifiedData = arrayList.collect { row -> + def map = row as Map + def mutableRow = map.findAll { key, value -> + keysToKeep.contains(key) } - else if(shiny_trace_mode == "latest"){ - trace_files = trace_dir.listFiles().findAll { it.name.startsWith("execution_trace") }.sort { -it.lastModified() }.take(1) - } - else{ - print("Invalid shiny trace mode. Please use either 'latest' or 'all'") + return mutableRow + } + return modifiedData +} + +/** + * Utility function to convert time strings to minutes. + * + * This function takes a time string in the format of hours, minutes, seconds, and milliseconds, + * and converts it to a total number of minutes. + * + * Example input formats: + * - "1h 30m" + * - "45m 30s" + * - "2h 15m 10s 500ms" + * + * @param timeStr The time string to be converted. + * @return The total time in minutes as a double. + * @throws IllegalArgumentException if the time string is not in the correct format. + */ + def convertTime(String timeStr) { + def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ + def matcher = timeStr.trim() =~ pattern + + if (!matcher.matches()) { + throw new IllegalArgumentException("Time string is not in the correct format: $timeStr") + } + + def hours = matcher.group('hours')?.toDouble() ?: 0.0 + def minutes = matcher.group('minutes')?.toDouble() ?: 0.0 + def seconds = matcher.group('seconds')?.toDouble() ?: 0.0 + def milliseconds = matcher.group('milliseconds')?.toDouble() ?: 0.0 + + return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) +} + + +/** + * Utility function to convert memory to GB. + * + * This function takes a memory string with units (GB, MB, KB) and converts it to gigabytes (GB). + * + * Example input formats: + * - "16GB" + * - "2048MB" + * - "1048576KB" + * + * @param memory The memory string to be converted. + * @return The memory in gigabytes as a double, or null if the input is invalid. + */ + def convertMemory(String memory) { + if (!memory) return null + + if (memory.contains("GB")) { + return memory.replace("GB", "").toDouble() + } else if (memory.contains("MB")) { + return memory.replace("MB", "").toDouble() / 1000 + } else if (memory.contains("KB")) { + return memory.replace("KB", "").toDouble() / 1000000 + } + return null +} + + +/** + * Processes the latest trace file in the specified directory. + * The trace file is identified based on the given filePattern. + * + * This function identifies and parses the latest trace file, filters lines related to evaluation, + * and converts the trace data into CSV format. + * + * @param traceDirPath The path to the directory containing trace files. + * @param filePattern The pattern to identify the trace files. + * @return The parsed CSV data from the trace file. + */ +def latesTraceFileToCSV(String traceDirPath, String filePattern) { + // Identify and parse the latest trace file based on the given pattern + def traceFile = new File(traceDirPath).listFiles().findAll { it.name.startsWith(filePattern) }.sort { -it.lastModified() }.take(1)[0] + + // Keep only the lines that report running times related to evaluation + def header = traceFile.readLines()[0].replaceAll("\t", ",") + def traceFileAlign = traceFile.readLines().findAll { it.contains("COMPLETED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") + def trace = header + "\n" + traceFileAlign + + // Parse the trace data into CSV format + def traceCsv = parseCsv(trace) + + return traceCsv +} + + +/** + * Merges two lists of maps based on a common ID key. + * + * @param list1 The first list of maps. + * @param list2 The second list of maps. + * @param idKey The key used to identify and merge maps from both lists. + * @return A new list of merged maps. + */ +def mergeListsById(list1, list2, idKey) { + // Create a map from list1 with the idKey as the key and the map as the value + def map1 = list1.collectEntries { [(it[idKey]): it] } + + // Iterate over list2 and merge with corresponding entries from map1 + def mergedList = list2.collect { row -> + def id = row[idKey] + def mergedRow = map1.containsKey(id) ? map1[id] + row : row + return mergedRow + } + + // Return the merged list + return mergedList +} + + +/** + * Cleans the trace data by converting each row into a mutable map + * and performing necessary transformations. + * + * The following transformations are performed: + * - Extract the tag from the 'name' column using a regex pattern + * - Extract 'id' and 'args' from the tag + * - Process the 'full_name' to extract workflow and process details + * + * @param trace The trace data to be cleaned. + * @return The cleaned trace data. + */ +def cleanTrace(ArrayList trace) { + + // Convert each row into a mutable map for dynamic property addition + def cleanedTrace = trace.collect { row -> + + def mutableRow = new LinkedHashMap(row) + + // Extract the tag from the 'name' column using a regex pattern + def tagMatch = (mutableRow.name =~ /\((.*)\)/) + mutableRow.tag = tagMatch ? tagMatch[0][1] : null + + // Extract 'id' and 'args' from the tag safely + mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() + mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : "default" } + + // Process the 'full_name' to extract workflow and process details + mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() + def nameParts = mutableRow.full_name?.tokenize(':') ?: [] + mutableRow.process = nameParts ? nameParts.last() : null + mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null + + return mutableRow + } + + // Return the cleaned trace + return cleanedTrace.findAll { it != null } +} + + + +/** + * Processes the latest trace file in the specified directory. + * + * This function identifies and parses the latest trace file based on the given pattern, filters columns to be reported for evaluation, + * cleans the trace data, and extracts tree and alignment traces separately. + * + * @param traceDirPath The path to the directory containing trace files. + * @param filePattern The pattern to identify the trace files. + * @return A map containing the tree traces and alignment traces. + */ +def processLatestTraceFile(String traceDirPath) { + + // Parse the trace file + def traceCsv = latesTraceFileToCSV(traceDirPath, "execution_trace") + // Parse the co2 file + def co2Csv = latesTraceFileToCSV(traceDirPath, "co2footprint_trace") + + // Merge the trace and co2 files + // we need to do this because the co2 file has the energy consumption and CO2e but misses other columns of interest from the main file + co2Csv = keepKeysFromArrayList(co2Csv, ["name", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"]) + + trace_co2_csv = mergeListsById(traceCsv.collect { it as Map }, co2Csv, "name") + keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] + + // Retain only the necessary columns and parse arguments from tree and aligner + def cleanTraceData = cleanTrace(trace_co2_csv) + + // Extract the tree and align traces separately + def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) + def traceAlign = prepTrace(cleanTraceData, suffix_to_replace = "_ALIGN", subworkflow = "ALIGN", keys) + + // Return the extracted traces as a map + return [traceTrees: traceTrees, traceAlign: traceAlign] +} + + +/** + * Prepares and modifies trace data by retaining and transforming specified keys. + * We need to do this because the trace data needs to have a suffix assigned + * depending on the subworkflow type (ALIGN or COMPUTE_TREES), so that we can identify + * which resource usage data corresponds to which process. + * + * @param trace The list of trace data maps. + * @param suffix_to_replace The suffix to be removed from the process names. + * @param subworkflow The subworkflow type to filter the trace data. + * @param keys The list of keys to retain and transform in the trace data. + * @return The modified trace data for the specified subworkflow. + */ +def prepTrace(trace, suffix_to_replace, subworkflow, keys) { + + // Extract the tree and align traces separately + def trace_subworkflow = trace.findAll { it.subworkflow == subworkflow } + + // For each row, create a new row with the necessary keys and values + trace_subworkflow.each { row -> + def newRow = [:] + + // Clean the names (remove the unnecessary suffix) + newRow.tree = row.process.replace(suffix_to_replace, "") + + def suffix = "" + if(subworkflow == "ALIGN") { + suffix = "_aligner" + specific_key = "aligner" + } else if(subworkflow == "COMPUTE_TREES") { + suffix = "_tree" + specific_key = "tree" } - // Filter the trace files for shiny - // and move the trace file to the shiny directory - if (trace_files.size() > 0) { - def trace_infos = [] - def header_added = false - for (file in trace_files){ - if( !header_added ){ - trace_infos = trace_infos + getHeader(file) - header_added = true - } - trace_infos = trace_infos + filterTraceForShiny(file) + + + keys.each { key -> + + def newKey = key + suffix + + if (key in ['id', 'name', "tree", "aligner"]) { + newKey = key } - // if trace infos is empty then print a message - if(trace_infos.size() == 0){ - print("There is an issue with your trace file!") + row[specific_key] = row.process.replace(suffix_to_replace, "") + + if ((key == 'realtime' || key == 'rss')) { + newRow[newKey] = (key == 'realtime') ? convertTime(row[key]) : convertMemory(row[key]) + }else if(key == "args") { + newRow[newKey+"_clean"] = row.args + }else { + newRow[newKey] = row[key] } - - trace_infos = takeLatestComplete(trace_infos) - def shiny_trace_file = new File("${shiny_dir_path}/trace.txt") - shiny_trace_file.write(trace_infos.join("\n")) - }else{ - print("No trace file found in the " + trace_dir_path + " directory.") } + + row.clear() + row.putAll(newRow) + } + return trace_subworkflow +} + + + +/** + * Merges summary data with trace data from the latest trace file. + * + * @param summary_file The path to the summary file. + * @param trace_dir_path The directory path containing trace files. + * @param outFileName The name of the output file to save the merged data. + */ + +def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOutFileName) { + + // ------------------- + // TRACE FILE + // ------------------- + + // 1. Identify and parse the latest trace file + // 2. Clean the trace (only completed tasks, keep only needed columns) + // 3. Extract tree and align traces separately + def trace_file = processLatestTraceFile(trace_dir_path) + + // ------------------- + // SUMMARY FILE + // ------------------- + + // Parse the summary data (scientific accuracy file: SP, TC etc.) + def data = parseCsv(new File(summary_file).readLines().collect { it.replaceAll("\t", ",") }.join("\n")) + data = data.collect { row -> + def mutableRow = row as Map + return mutableRow + } + + + // check if the trace file is empty + if(trace_file.traceTrees.size() == 0 ){ + log.warn "Skipping merging of summary and trace files. Are you using -resume? \n \tIf so, you will not be able to access the running times of the modules and the final merging step will be skipped.\n\tPlease refer to the documentation.\n" + // save the summary file to the output file + saveMapToCsv(data, shinyOutFileName) + return + } + + // ------------------- + // MERGE + // ------------------- + def mergedData = [] + data.each { row -> + def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean } + def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean } + def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) + mergedData << mergedRow + } + + // Save the merged data to a file + saveMapToCsv(mergedData, outFileName) + saveMapToCsv(mergedData, shinyOutFileName) + } import nextflow.Nextflow diff --git a/test_merged.csv b/test_merged.csv deleted file mode 100644 index 3c8e7268..00000000 --- a/test_merged.csv +++ /dev/null @@ -1,37 +0,0 @@ -id,seqlength_mean,seqlength_median,seqlength_max,n_sequences,perc_sim,plddt,tree,args_tree,args_tree_clean,aligner,args_aligner,args_aligner_clean,total_gaps,avg_gaps,TCS,tc,EVALUATED,APDB,iRMSD,NiRMSD,sp,name,realtime_aligner,%cpu_aligner,rss_aligner,peak_rss_aligner,vmem_aligner,peak_mem_aligner,rchar_aligner,wchar_aligner,cpus_aligner,energy_consumption_aligner,CO2e_aligner,powerdraw_cpu_aligner,cpu_model_aligner,requested_memory_aligner -toxin-ref,63.5,61.0,74,20,44.45,,null,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,default,310,15.5,810,51.9,,,,,89.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,41.4%,0.0031,3.1 MB,5.4 MB,null,79 KB,5.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,CLUSTALO,,default,null,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,330,16.5,802,61.0,,,,,89.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (toxin-ref),0.0,58.5%,0.006900000000000001,6.9 MB,84.4 MB,null,70.6 KB,2.7 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,KALIGN,,default,330,16.5,808,61.0,,,,,92.9,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (toxin-ref tree: DEFAULT),0.016666666666666666,36.4%,0.0032,3.2 MB,4.3 MB,null,109.3 KB,4.6 KB,2,4.25 mWh,2.02 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3,290,14.5,801,54.5,,,,,92.5 -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAFFT,--dpparttree,--dpparttree,330,16.5,800,51.9,,,,,89.5,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT args: --dpparttree),0.0,79.0%,0.0063,6.3 MB,8.8 MB,null,991.3 KB,11.1 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,LEARNMSA,,default,78,3.9,755,51.9,,,,,82.5,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (toxin-ref tree: DEFAULT),4.366666666666666,134.0%,1.4,1.4 GB,4.8 GB,null,80.4 MB,293 KB,2,2.54 Wh,1.21 g,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAFFT,,default,310,15.5,796,54.5,,,,,89.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT),0.0,61.4%,0.006,6 MB,8.6 MB,null,991.3 KB,10.4 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAGUS,,default,310,15.5,814,61.0,,,,,94.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA),0.0,49.5%,0.0029,2.9 MB,5.4 MB,null,76.9 KB,3.7 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.05,154.7%,0.0513,51.3 MB,354.2 MB,null,18 MB,565.2 KB,4,33.63 mWh,15.97 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,MAGUS,,default,310,15.5,814,61.0,,,,,94.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA),0.05,154.7%,0.0513,51.3 MB,354.2 MB,null,18 MB,565.2 KB,4,33.63 mWh,15.97 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,CLUSTALO,,default,290,14.5,801,64.9,,,,,92.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (toxin-ref tree: DEFAULT),0.0,52.3%,0.0063,6.3 MB,11 MB,null,102.4 KB,2.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,TCOFFEE,-output fasta_aln,default,310,15.5,826,54.5,,,,,92.5 -toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,330,16.5,802,61.0,,,,,89.3 -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,FAMSA,,default,330,16.5,802,61.0,,,,,89.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,41.4%,0.0031,3.1 MB,5.4 MB,null,79 KB,5.1 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -toxin-ref,63.5,61.0,74,20,44.45,,DEFAULT,,default,UPP,-m amino,default,390,19.5,807,55.8,,,,,90.2 -toxin-ref,63.5,61.0,74,20,44.45,,null,,default,CONSENSUS,,default,330,16.5,809,66.2,,,,,94.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (toxin-ref),0.012783333333333334,64.0%,0.0032,3.2 MB,4.6 MB,null,3.5 MB,2.9 MB,2,4.44 mWh,2.11 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,-gt upgma -medoidtree,-gt_upgma_-medoidtree,FAMSA,,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,27.6%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,CLUSTALO,,default,null,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref),0.0,58.8%,0.0029,2.9 MB,5.4 MB,null,68.4 KB,824 B,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,MAFFT,,default,null,,default,20,4,810,42.9,86.15,75.51,0.80,0.93,77.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref),0.016666666666666666,54.8%,0.0031,3.1 MB,4.3 MB,null,998.5 KB,3.9 KB,2,5.28 mWh,2.51 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MTMALIGN,,default,60,12,789,55.1,84.62,85.97,0.54,0.64,80.6,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN (seatoxin-ref tree: DEFAULT),0.016666666666666666,33.0%,0.0031,3.1 MB,4.3 MB,null,7.4 MB,1.2 MB,2,4.06 mWh,1.93 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,FOLDMASON,,default,20,4,810,42.9,86.15,75.51,0.80,0.93,77.8 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,FAMSA,,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree),0.0,27.6%,0.0031,3.1 MB,5.4 MB,null,77.7 KB,3.6 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,REGRESSIVE,-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln,default,20,4,835,46.9,87.69,76.19,0.82,0.93,81.0 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,MUSCLE5,,default,20,4,819,55.1,87.03,73.48,0.90,1.03,83.6 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,TCOFFEE,-output fasta_aln,default,20,4,827,51.0,87.03,74.49,0.89,1.02,81.9 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,LEARNMSA,,default,9,1.8,628,16.3,87.78,57.72,1.14,1.30,67.8,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (seatoxin-ref tree: DEFAULT),4.483333333333333,115.4%,1.3,1.3 GB,4.8 GB,null,80.4 MB,290.4 KB,2,2.33 Wh,1.11 g,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAGUS,,default,35,7,813,55.1,83.30,81.00,0.74,0.89,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA),0.0,40.3%,0.003,3 MB,5.4 MB,null,77.6 KB,3.5 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB,0.05,139.5%,0.030899999999999997,30.9 MB,254.5 MB,null,17.5 MB,198.3 KB,4,31.09 mWh,14.77 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAGUS,,default,35,7,813,55.1,83.30,81.00,0.74,0.89,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA),0.05,139.5%,0.030899999999999997,30.9 MB,254.5 MB,null,17.5 MB,198.3 KB,4,31.09 mWh,14.77 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,3DCOFFEE,-method TMalign_pair -output fasta_aln,default,35,7,799,63.3,87.03,83.33,0.65,0.75,85.6 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,3DCOFFEE,-method TMalign_pair -output fasta_aln,-method_TMalign_pair,35,7,799,63.3,87.03,83.33,0.65,0.75,85.6 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,KALIGN,,default,20,4,834,51.0,87.69,76.44,0.81,0.92,82.6,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (seatoxin-ref tree: DEFAULT),0.0,47.1%,0.0031,3.1 MB,4.3 MB,null,107.1 KB,2 KB,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,CLUSTALO,,default,20,4,835,51.0,87.91,76.50,0.82,0.93,81.9,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (seatoxin-ref tree: DEFAULT),0.0,50.0%,0.0032,3.2 MB,4.3 MB,null,100.2 KB,727 B,2,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,REGRESSIVE,-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln,-reg_nseq_3,20,4,834,46.9,87.47,76.13,0.81,0.92,81.7 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,DEFAULT,,default,UPP,-m amino,default,20,4,834,46.9,87.47,75.13,0.84,0.96,79.9 -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAFFT,,default,35,7,811,59.2,82.20,81.28,0.72,0.87,86.3,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT),0.0,71.7%,0.0060999999999999995,6.1 MB,8.6 MB,null,979.3 KB,4.2 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,MAFFT,--dpparttree,--dpparttree,35,7,798,57.1,82.86,74.80,0.89,1.07,85.4,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT args: --dpparttree),0.0,68.6%,0.0064,6.4 MB,8.6 MB,null,979.3 KB,4.3 KB,4,0.0 pWh,0.0 pg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,14.0 GB -seatoxin-ref,47.0,48.0,49,5,46.20,0.833333,null,,default,CONSENSUS,,default,20,4,826,51.0,87.03,73.23,0.90,1.03,82.2,NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (seatoxin-ref),0.018333333333333333,56.2%,0.0033,3.3 MB,4.6 MB,null,1 MB,593 KB,2,5.79 mWh,2.75 mg,12.0,Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz,12.0 GB diff --git a/test_merging.groovy b/test_merging.groovy deleted file mode 100644 index 2598772c..00000000 --- a/test_merging.groovy +++ /dev/null @@ -1,352 +0,0 @@ -@Grab('com.xlson.groovycsv:groovycsv:1.3') -import static com.xlson.groovycsv.CsvParser.parseCsv - - -/** - * Saves a list of maps to a CSV file. - * - * @param data The list of maps to be saved. Each map represents a row in the CSV. - * @param fileName The name of the file to save the CSV data to. - */ -def saveMapToCsv(List data, String fileName) { - if (data.isEmpty()) { - println "No data to write" - return - } - - // Extract headers from the keys of the first map - def headers = data[0].keySet().join(',') - - // Generate CSV content by joining the values of each map with commas - def csvContent = data.collect { row -> - row.values().join(',') - }.join('\n') - - // Write headers and CSV content to the specified file - new File(fileName).withWriter { writer -> - writer.write(headers + '\n' + csvContent + '\n') - } -} - -/** - * Filters each row in the given iterator to retain only the specified keys. - * - * @param iterator The iterator containing rows of data. - * @param keysToKeep A list of keys to retain in each row. - * @return A new iterator with rows containing only the specified keys. - */ - -def keepKeysFromIterator(iterator, keysToKeep) { - def modifiedData = iterator.collect { row -> - def mutableRow = row.toMap().findAll { key, value -> - keysToKeep.contains(key) - } - return mutableRow - } - // conver back to iterator - modifiedData = modifiedData.collect { it as Map } - return modifiedData -} - -/** - * Utility function to convert time strings to minutes. - * - * This function takes a time string in the format of hours, minutes, seconds, and milliseconds, - * and converts it to a total number of minutes. - * - * Example input formats: - * - "1h 30m" - * - "45m 30s" - * - "2h 15m 10s 500ms" - * - * @param timeStr The time string to be converted. - * @return The total time in minutes as a double. - * @throws IllegalArgumentException if the time string is not in the correct format. - */ - def convertTime(String timeStr) { - def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ - def matcher = timeStr.trim() =~ pattern - - if (!matcher.matches()) { - throw new IllegalArgumentException("Time string is not in the correct format: $timeStr") - } - - def hours = matcher.group('hours')?.toDouble() ?: 0.0 - def minutes = matcher.group('minutes')?.toDouble() ?: 0.0 - def seconds = matcher.group('seconds')?.toDouble() ?: 0.0 - def milliseconds = matcher.group('milliseconds')?.toDouble() ?: 0.0 - - return (hours * 60) + minutes + (seconds / 60) + (milliseconds / 60000) -} - - -/** - * Utility function to convert memory to GB. - * - * This function takes a memory string with units (GB, MB, KB) and converts it to gigabytes (GB). - * - * Example input formats: - * - "16GB" - * - "2048MB" - * - "1048576KB" - * - * @param memory The memory string to be converted. - * @return The memory in gigabytes as a double, or null if the input is invalid. - */ - def convertMemory(String memory) { - if (!memory) return null - - if (memory.contains("GB")) { - return memory.replace("GB", "").toDouble() - } else if (memory.contains("MB")) { - return memory.replace("MB", "").toDouble() / 1000 - } else if (memory.contains("KB")) { - return memory.replace("KB", "").toDouble() / 1000000 - } - return null -} - - -/** - * Processes the latest trace file in the specified directory. - * The trace file is identified based on the given filePattern. - * - * This function identifies and parses the latest trace file, filters lines related to evaluation, - * and converts the trace data into CSV format. - * - * @param traceDirPath The path to the directory containing trace files. - * @param filePattern The pattern to identify the trace files. - * @return The parsed CSV data from the trace file. - */ -def latesTraceFileToCSV(String traceDirPath, String filePattern) { - // Identify and parse the latest trace file based on the given pattern - def traceFile = new File(traceDirPath).listFiles().findAll { it.name.startsWith(filePattern) }.sort { -it.lastModified() }.take(1)[0] - - // Keep only the lines that report running times related to evaluation - def header = traceFile.readLines()[0].replaceAll("\t", ",") - def traceFileAlign = traceFile.readLines().findAll { it.contains("COMPLETED") && it.contains("MULTIPLESEQUENCEALIGN:ALIGN") }.collect { it.replaceAll("\t", ",") }.join("\n") - def trace = header + "\n" + traceFileAlign - - // Parse the trace data into CSV format - def traceCsv = parseCsv(trace) - - return traceCsv -} - - -/** - * Merges two lists of maps based on a common ID key. - * - * @param list1 The first list of maps. - * @param list2 The second list of maps. - * @param idKey The key used to identify and merge maps from both lists. - * @return A new list of merged maps. - */ -def mergeListsById(list1, list2, idKey) { - // Create a map from list1 with the idKey as the key and the map as the value - def map1 = list1.collectEntries { [(it[idKey]): it] } - - // Iterate over list2 and merge with corresponding entries from map1 - def mergedList = list2.collect { row -> - def id = row[idKey] - def mergedRow = map1.containsKey(id) ? map1[id] + row : row - return mergedRow - } - - // Return the merged list - return mergedList -} - - -/** - * Cleans the trace data by converting each row into a mutable map - * and performing necessary transformations. - * - * The following transformations are performed: - * - Extract the tag from the 'name' column using a regex pattern - * - Extract 'id' and 'args' from the tag - * - Process the 'full_name' to extract workflow and process details - * - * @param trace The trace data to be cleaned. - * @return The cleaned trace data. - */ -def cleanTrace(ArrayList trace) { - - // Convert each row into a mutable map for dynamic property addition - def cleanedTrace = trace.collect { row -> - - def mutableRow = new LinkedHashMap(row) - - // Extract the tag from the 'name' column using a regex pattern - def tagMatch = (mutableRow.name =~ /\((.*)\)/) - mutableRow.tag = tagMatch ? tagMatch[0][1] : null - - // Extract 'id' and 'args' from the tag safely - mutableRow.id = mutableRow.tag?.tokenize(' ')?.first() - mutableRow.args = mutableRow.tag?.split("args:")?.with { it.size() > 1 ? it[1].trim() : "default" } - - // Process the 'full_name' to extract workflow and process details - mutableRow.full_name = mutableRow.name.split(/\(/)?.first()?.trim() - def nameParts = mutableRow.full_name?.tokenize(':') ?: [] - mutableRow.process = nameParts ? nameParts.last() : null - mutableRow.subworkflow = nameParts.size() > 1 ? nameParts[-2] : null - - return mutableRow - } - - // Return the cleaned trace - return cleanedTrace.findAll { it != null } -} - - - -/** - * Processes the latest trace file in the specified directory. - * - * This function identifies and parses the latest trace file based on the given pattern, filters columns to be reported for evaluation, - * cleans the trace data, and extracts tree and alignment traces separately. - * - * @param traceDirPath The path to the directory containing trace files. - * @param filePattern The pattern to identify the trace files. - * @return A map containing the tree traces and alignment traces. - */ -def processLatestTraceFile(String traceDirPath) { - - // Parse the trace file - def traceCsv = latesTraceFileToCSV(traceDirPath, "execution_trace") - // Parse the co2 file - def co2Csv = latesTraceFileToCSV(traceDirPath, "co2footprint_trace") - - // Merge the trace and co2 files - // we need to do this because the co2 file has the energy consumption and CO2e but misses other columns of interest from the main file - co2Csv = keepKeysFromIterator(co2Csv, ["name", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"]) - trace_co2_csv = mergeListsById(traceCsv.collect { it.toMap() }, co2Csv, "name") - keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] - - // Retain only the necessary columns and parse arguments from tree and aligner - def cleanTraceData = cleanTrace(trace_co2_csv) - - // Extract the tree and align traces separately - def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) - def traceAlign = prepTrace(cleanTraceData, suffix_to_replace = "_ALIGN", subworkflow = "ALIGN", keys) - - // Return the extracted traces as a map - return [traceTrees: traceTrees, traceAlign: traceAlign] -} - - -/** - * Prepares and modifies trace data by retaining and transforming specified keys. - * We need to do this because the trace data needs to have a suffix assigned - * depending on the subworkflow type (ALIGN or COMPUTE_TREES), so that we can identify - * which resource usage data corresponds to which process. - * - * @param trace The list of trace data maps. - * @param suffix_to_replace The suffix to be removed from the process names. - * @param subworkflow The subworkflow type to filter the trace data. - * @param keys The list of keys to retain and transform in the trace data. - * @return The modified trace data for the specified subworkflow. - */ -def prepTrace(trace, suffix_to_replace, subworkflow, keys) { - - // Extract the tree and align traces separately - def trace_subworkflow = trace.findAll { it.subworkflow == subworkflow } - - // For each row, create a new row with the necessary keys and values - trace_subworkflow.each { row -> - def newRow = [:] - - // Clean the names (remove the unnecessary suffix) - newRow.tree = row.process.replace(suffix_to_replace, "") - - def suffix = "" - if(subworkflow == "ALIGN") { - suffix = "_aligner" - specific_key = "aligner" - } else if(subworkflow == "COMPUTE_TREES") { - suffix = "_tree" - specific_key = "tree" - } - - - keys.each { key -> - - def newKey = key + suffix - - if (key in ['id', 'name', "tree", "aligner"]) { - newKey = key - } - row[specific_key] = row.process.replace(suffix_to_replace, "") - - if ((key == 'realtime' || key == 'rss')) { - newRow[newKey] = (key == 'realtime') ? convertTime(row[key]) : convertMemory(row[key]) - }else if(key == "args") { - newRow[newKey+"_clean"] = row.args - }else { - newRow[newKey] = row[key] - } - } - - row.clear() - row.putAll(newRow) - } - return trace_subworkflow -} - - - -/** - * Merges summary data with trace data from the latest trace file. - * - * @param summary_file The path to the summary file. - * @param trace_dir_path The directory path containing trace files. - * @param outFileName The name of the output file to save the merged data. - */ - -def merge_summary_and_traces(summary_file, trace_dir_path, outFileName){ - - // ------------------- - // TRACE FILE - // ------------------- - - // 1. Identify and parse the latest trace file - // 2. Clean the trace (only completed tasks, keep only needed columns) - // 3. Extract tree and align traces separately - def trace_file = processLatestTraceFile(trace_dir_path) - - // ------------------- - // SUMMARY FILE - // ------------------- - - // Parse the summary data (scientific accuracy file: SP, TC etc.) - def data = parseCsv(new File(summary_file).readLines().collect { it.replaceAll("\t", ",") }.join("\n")) - data = data.collect { row -> - def mutableRow = row.toMap() - return mutableRow - } - - - // ------------------- - // MERGE - // ------------------- - def mergedData = [] - data.each { row -> - def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean } - def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean } - def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) - mergedData << mergedRow - } - - // Save the merged data to a file - saveMapToCsv(mergedData, outFileName) - -} - -outdir = "/home/luisasantus/Desktop/multiplesequencealign/results" - -def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" -def outFileName = "${outdir}/../test_merged.csv" -def trace_dir_path = "${outdir}/pipeline_info/" -def co2_path = "${outdir}/pipeline_info/execution_trace_CO2" - -merge_summary_and_traces(summary_file, trace_dir_path, outFileName) \ No newline at end of file diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index 1bc871e1..dbce518a 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -64,7 +64,6 @@ workflow MULTIPLESEQUENCEALIGN { evaluation_summary = Channel.empty() stats_summary = Channel.empty() stats_and_evaluation_summary = Channel.empty() - ch_shiny_stats = Channel.empty() ch_refs = Channel.empty() ch_templates = Channel.empty() ch_optional_data = Channel.empty() @@ -257,7 +256,6 @@ workflow MULTIPLESEQUENCEALIGN { if (!params.skip_shiny) { shiny_app = Channel.fromPath(params.shiny_app) PREPARE_SHINY (stats_and_evaluation_summary, shiny_app) - ch_shiny_stats = PREPARE_SHINY.out.data.toList() ch_versions = ch_versions.mix(PREPARE_SHINY.out.versions) } From ccbf29bbdcdbfa89c940200a20532a6b31b024ee Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 16:29:38 +0100 Subject: [PATCH 23/61] fix lint --- modules/local/prepare_shiny.nf | 2 +- modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff | 8 ++++++-- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/modules/local/prepare_shiny.nf b/modules/local/prepare_shiny.nf index 24d5654f..ad34add2 100644 --- a/modules/local/prepare_shiny.nf +++ b/modules/local/prepare_shiny.nf @@ -11,7 +11,7 @@ process PREPARE_SHINY { path (app) output: - path "shiny_app*" , emit: app + tuple val(meta), path("shiny_app*") , emit: app path "static*" , emit: static_dir path "run.sh" , emit: run path "versions.yml" , emit: versions diff --git a/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff index b2f98159..f68d8ed5 100644 --- a/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff +++ b/modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff @@ -11,8 +11,12 @@ Changes in 'foldmason/easymsa/main.nf': path "versions.yml" , emit: versions when: -@@ -36,7 +36,7 @@ +@@ -34,9 +34,11 @@ + $args \\ + --threads $task.cpus ++ mv ${prefix}_aa.fa ${prefix}.fa ++ if ${compress}; then pigz -p ${task.cpus} ${prefix}_3di.fa - pigz -p ${task.cpus} ${prefix}_aa.fa @@ -20,7 +24,7 @@ Changes in 'foldmason/easymsa/main.nf': fi cat <<-END_VERSIONS > versions.yml -@@ -51,7 +51,7 @@ +@@ -51,7 +53,7 @@ prefix = task.ext.prefix ?: "${meta.id}" """ echo "" ${compress ? '| gzip' : ''} > ${prefix}_3di.fa${compress ? '.gz' : ''} From 17b74b41c523cda8a0da05808c0a19e3bb85b072 Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 16:48:25 +0100 Subject: [PATCH 24/61] fix lintint --- assets/samplesheet.csv | 3 ++- assets/toolsheet.csv | 2 +- bin/shiny_app/shiny_app.py | 23 ++++++++++++++----- cleaned_trace.csv | 1 - .../main.nf | 9 +++----- trace_trees.csv | 1 - 6 files changed, 23 insertions(+), 16 deletions(-) delete mode 100644 cleaned_trace.csv delete mode 100644 trace_trees.csv diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index cc478c4c..b761e295 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,2 +1,3 @@ id,fasta,reference,optional_data -seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz \ No newline at end of file +seatoxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/setoxin.ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz +toxin-ref,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin-ref.fa,https://raw.githubusercontent.com/nf-core/test-datasets/multiplesequencealign/testdata/toxin.ref, diff --git a/assets/toolsheet.csv b/assets/toolsheet.csv index 552e27b8..ac21c853 100644 --- a/assets/toolsheet.csv +++ b/assets/toolsheet.csv @@ -1,3 +1,3 @@ tree,args_tree,aligner,args_aligner FAMSA,,FAMSA, -,,MAFFT,--dpparttree \ No newline at end of file +,,MAFFT,--dpparttree diff --git a/bin/shiny_app/shiny_app.py b/bin/shiny_app/shiny_app.py index 2eb704ad..e56fcc1e 100644 --- a/bin/shiny_app/shiny_app.py +++ b/bin/shiny_app/shiny_app.py @@ -11,13 +11,24 @@ # Load file # ---------------------------------------------------------------------------- -summary_report = "./complete_summary_stats_eval_times.csv" +# summary_report = "./complete_summary_stats_eval_times.csv" + +# try: +# inputfile = pd.read_csv(summary_report) +# except: +# print("ERROR: file not found: ", summary_report) +# sys.exit(1) + +data = { + "aligner": ["Aligner1", "Aligner2"], + "args_aligner": ["default", "custom"], + "tree": ["Tree1", "Tree2"], + "args_tree": ["default", "custom"], + "n_sequences": [10, 20], + "sp": [50, 60], +} +inputfile = pd.DataFrame(data) -try: - inputfile = pd.read_csv(summary_report) -except: - print("ERROR: file not found: ", summary_report) - sys.exit(1) def merge_tree_args(row): if str(row["tree"]) == "DEFAULT": diff --git a/cleaned_trace.csv b/cleaned_trace.csv deleted file mode 100644 index 045a600e..00000000 --- a/cleaned_trace.csv +++ /dev/null @@ -1 +0,0 @@ -[[task_id:8, hash:25/a00b09, native_id:3120660, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:39.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:68.4 KB, wchar:832 B, cpus:2, start:2024-12-13 14:51:37.471, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:10, hash:fb/43b990, native_id:3120996, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE 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14:51:53.106, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:9, hash:bb/32bbe3, native_id:3123438, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:70.7%, rss:7.4 MB, peak_rss:7.4 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:998.5 KB, wchar:4 KB, cpus:2, start:2024-12-13 14:51:52.950, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES], [task_id:16, hash:02/a68687, native_id:3123916, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:132.0%, rss:19.7 MB, peak_rss:19.7 MB, vmem:25 MB, peak_vmem:25 MB, rchar:739.6 KB, wchar:18 KB, cpus:2, start:2024-12-13 14:51:56.435, tag:seatoxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:seatoxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:20, hash:e2/ae4d65, native_id:3124382, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:35.1%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.8 KB, wchar:3.6 KB, cpus:2, start:2024-12-13 14:51:58.528, tag:seatoxin-ref tree: FAMSA argstree: -gt upgma -medoidtree, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:29, hash:ec/261911, native_id:3124594, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:38.8%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:79.1 KB, wchar:5.1 KB, cpus:2, start:2024-12-13 14:52:00.125, tag:toxin-ref tree: FAMSA argstree: -gt upgma -medoidtree, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:19, hash:f0/237036, native_id:3123953, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:5s, %cpu:236.5%, rss:28.6 MB, peak_rss:28.6 MB, vmem:541.4 MB, peak_vmem:604.7 MB, rchar:760.3 KB, wchar:35.3 KB, cpus:2, start:2024-12-13 14:51:56.534, tag:toxin-ref tree: CLUSTALO args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:toxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:41, hash:b9/514cfe, native_id:3125807, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA (seatoxin-ref tree: MAFFT), status:COMPLETED, exit:0, realtime:466ms, %cpu:55.6%, rss:3.5 MB, peak_rss:3.5 MB, vmem:4.6 MB, peak_vmem:4.6 MB, rchar:478.6 KB, wchar:13.7 KB, cpus:2, start:2024-12-13 14:52:06.780, tag:seatoxin-ref tree: MAFFT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA, process:FOLDMASON_EASYMSA, subworkflow:ALIGN], [task_id:44, hash:8f/974d84, native_id:3126779, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:1s, %cpu:40.4%, rss:3 MB, peak_rss:3 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:7.4 MB, wchar:1.2 MB, cpus:2, start:2024-12-13 14:52:14.147, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MTMALIGN_ALIGN, process:MTMALIGN_ALIGN, subworkflow:ALIGN], [task_id:27, hash:ae/306059, native_id:3127119, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: FAMSA), status:COMPLETED, exit:0, realtime:2s, %cpu:151.5%, rss:41.5 MB, peak_rss:41.5 MB, vmem:340.4 MB, peak_vmem:404.3 MB, rchar:18 MB, wchar:566.5 KB, cpus:4, start:2024-12-13 14:52:15.662, tag:toxin-ref tree: FAMSA, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:30, hash:b0/f779ab, native_id:3127162, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: FAMSA), status:COMPLETED, exit:0, realtime:2s, %cpu:129.1%, rss:44.5 MB, peak_rss:44.5 MB, vmem:416.7 MB, peak_vmem:416.7 MB, rchar:17.5 MB, wchar:198.4 KB, cpus:4, start:2024-12-13 14:52:16.283, tag:seatoxin-ref tree: FAMSA, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:42, hash:80/68e61e, native_id:3127291, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:379ms, %cpu:54.3%, rss:4.8 MB, peak_rss:4.8 MB, vmem:7.4 MB, peak_vmem:7.4 MB, rchar:478.5 KB, wchar:13.7 KB, cpus:2, start:2024-12-13 14:52:18.466, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FOLDMASON_EASYMSA, process:FOLDMASON_EASYMSA, subworkflow:ALIGN], [task_id:49, hash:65/fd280e, native_id:3127774, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5 (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:66.7%, rss:3 MB, peak_rss:3 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:115.8 KB, wchar:2.2 KB, cpus:2, start:2024-12-13 14:52:20.477, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5, process:MUSCLE5_SUPER5, subworkflow:ALIGN], [task_id:53, hash:22/c86cb3, native_id:3127884, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:160.9%, rss:6.9 MB, peak_rss:6.9 MB, vmem:12.5 MB, peak_vmem:12.5 MB, rchar:739.6 KB, wchar:18 KB, cpus:2, start:2024-12-13 14:52:21.051, tag:seatoxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:seatoxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:58, hash:39/9220fc, native_id:3127969, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5 (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:95.2%, rss:8 MB, peak_rss:8 MB, vmem:11.3 MB, peak_vmem:11.4 MB, rchar:117.5 KB, wchar:4.1 KB, cpus:2, start:2024-12-13 14:52:21.624, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MUSCLE5_SUPER5, process:MUSCLE5_SUPER5, subworkflow:ALIGN], [task_id:66, hash:16/158971, native_id:3128388, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:58.5%, rss:2.9 MB, peak_rss:2.9 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:78.7 KB, wchar:5.1 KB, cpus:2, start:2024-12-13 14:52:23.041, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:50, hash:b2/93c7ae, native_id:3128574, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:58.0%, rss:3.2 MB, peak_rss:3.2 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:107.1 KB, wchar:2 KB, cpus:2, start:2024-12-13 14:52:26.062, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN, process:KALIGN_ALIGN, subworkflow:ALIGN], [task_id:45, hash:04/013905, native_id:3128851, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:53.3%, rss:2.8 MB, peak_rss:2.8 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:75.8 KB, wchar:3.6 KB, cpus:2, start:2024-12-13 14:52:27.334, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:FAMSA_ALIGN, process:FAMSA_ALIGN, subworkflow:ALIGN], [task_id:55, hash:71/f243ff, native_id:3129007, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:52.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:109.4 KB, wchar:4.6 KB, cpus:2, start:2024-12-13 14:52:28.251, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:KALIGN_ALIGN, process:KALIGN_ALIGN, subworkflow:ALIGN], [task_id:48, hash:5e/5e1d97, native_id:3129055, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:51.6%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:100.2 KB, wchar:731 B, cpus:2, start:2024-12-13 14:52:29.054, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN, process:CLUSTALO_ALIGN, subworkflow:ALIGN], [task_id:63, hash:b9/5e763e, native_id:3128334, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN (seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln), status:COMPLETED, exit:0, realtime:7s, %cpu:85.5%, rss:107.6 MB, peak_rss:107.6 MB, vmem:128.6 MB, peak_vmem:128.6 MB, rchar:45.2 MB, wchar:6.5 MB, cpus:2, start:2024-12-13 14:52:22.862, tag:seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln, id:seatoxin-ref, args:-method TMalign_pair -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN, process:TCOFFEE3D_ALIGN, subworkflow:ALIGN], [task_id:70, hash:ec/585d49, native_id:3129161, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN (toxin-ref tree: DEFAULT args: -output fasta_aln), status:COMPLETED, exit:0, realtime:2s, %cpu:138.1%, rss:97.4 MB, peak_rss:97.4 MB, vmem:119.1 MB, peak_vmem:119.1 MB, rchar:3.1 MB, wchar:2.8 MB, cpus:2, start:2024-12-13 14:52:29.925, tag:toxin-ref tree: DEFAULT args: -output fasta_aln, id:toxin-ref, args:-output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN, process:TCOFFEE_ALIGN, subworkflow:ALIGN], [task_id:65, hash:57/06536c, native_id:3129638, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN (toxin-ref tree: DEFAULT args: -m amino), status:COMPLETED, exit:0, realtime:7.3s, %cpu:82.1%, rss:114.4 MB, peak_rss:114.4 MB, vmem:737.2 MB, peak_vmem:801.2 MB, rchar:22 MB, wchar:418.6 KB, cpus:2, start:2024-12-13 14:52:32.794, tag:toxin-ref tree: DEFAULT args: -m amino, id:toxin-ref, args:-m amino, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN, process:UPP_ALIGN, subworkflow:ALIGN], [task_id:61, hash:00/74f5e7, native_id:3131161, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN (seatoxin-ref tree: DEFAULT args: -m amino), status:COMPLETED, exit:0, realtime:5.1s, %cpu:70.5%, rss:122.2 MB, peak_rss:122.2 MB, vmem:748.2 MB, peak_vmem:811.9 MB, rchar:17.8 MB, wchar:192.7 KB, cpus:2, start:2024-12-13 14:52:43.153, tag:seatoxin-ref tree: DEFAULT args: -m amino, id:seatoxin-ref, args:-m amino, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:UPP_ALIGN, process:UPP_ALIGN, subworkflow:ALIGN], [task_id:51, hash:0e/f9563d, native_id:3129569, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2m 40s, %cpu:131.3%, rss:1.3 GB, peak_rss:1.3 GB, vmem:4.8 GB, peak_vmem:4.8 GB, rchar:80.4 MB, wchar:290.3 KB, cpus:2, start:2024-12-13 14:52:32.456, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN, process:LEARNMSA_ALIGN, subworkflow:ALIGN], [task_id:46, hash:6b/099687, native_id:3152735, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:70.6%, rss:7.2 MB, peak_rss:7.2 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:979.3 KB, wchar:4.2 KB, cpus:4, start:2024-12-13 14:55:15.756, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:52, hash:98/dac5d4, native_id:3152842, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (seatoxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2s, %cpu:142.7%, rss:54.3 MB, peak_rss:54.3 MB, vmem:358.5 MB, peak_vmem:422.5 MB, rchar:18.3 MB, wchar:214.2 KB, cpus:4, start:2024-12-13 14:55:16.918, tag:seatoxin-ref tree: DEFAULT, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:47, hash:6e/dde5a6, native_id:3153362, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (seatoxin-ref tree: DEFAULT args: --dpparttree), status:COMPLETED, exit:0, realtime:0ms, %cpu:57.3%, rss:6.2 MB, peak_rss:6.2 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:979.3 KB, wchar:4.3 KB, cpus:4, start:2024-12-13 14:55:19.898, tag:seatoxin-ref tree: DEFAULT args: --dpparttree, id:seatoxin-ref, args:--dpparttree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:56, hash:3a/2b31a1, native_id:3153502, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:3s, %cpu:193.3%, rss:48 MB, peak_rss:48 MB, vmem:622.9 MB, peak_vmem:750.9 MB, rchar:18.8 MB, wchar:615.5 KB, cpus:4, start:2024-12-13 14:55:21.103, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAGUS_ALIGN, process:MAGUS_ALIGN, subworkflow:ALIGN], [task_id:57, hash:99/792bfd, native_id:3153835, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:65.3%, rss:6.3 MB, peak_rss:6.3 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:991.3 KB, wchar:10.4 KB, cpus:4, start:2024-12-13 14:55:24.815, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:67, hash:bb/df1b15, native_id:3153974, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln), status:COMPLETED, exit:0, realtime:5s, %cpu:242.7%, rss:28.1 MB, peak_rss:28.1 MB, vmem:541.6 MB, peak_vmem:544.1 MB, rchar:760.2 KB, wchar:35.3 KB, cpus:2, start:2024-12-13 14:55:26.054, tag:toxin-ref tree: DEFAULT args: -reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, id:toxin-ref, args:-reg -reg_method famsa_msa -reg_nseq 1000 -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:62, hash:2b/c18f9c, native_id:3154883, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:0ms, %cpu:101.4%, rss:3.1 MB, peak_rss:3.1 MB, vmem:4.3 MB, peak_vmem:4.3 MB, rchar:102.5 KB, wchar:2.1 KB, cpus:2, start:2024-12-13 14:55:32.007, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CLUSTALO_ALIGN, process:CLUSTALO_ALIGN, subworkflow:ALIGN], [task_id:54, hash:ca/ad6951, native_id:3155027, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (seatoxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:177.9%, rss:10.4 MB, peak_rss:10.4 MB, vmem:15.9 MB, peak_vmem:15.9 MB, rchar:1.1 MB, wchar:29.4 KB, cpus:2, start:2024-12-13 14:55:33.008, tag:seatoxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, id:seatoxin-ref, args:-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:60, hash:47/cecc6a, native_id:3132055, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN (toxin-ref tree: DEFAULT), status:COMPLETED, exit:0, realtime:2m 46s, %cpu:144.5%, rss:1.4 GB, peak_rss:1.4 GB, vmem:4.8 GB, peak_vmem:4.8 GB, rchar:80.4 MB, wchar:293 KB, cpus:2, start:2024-12-13 14:52:49.350, tag:toxin-ref tree: DEFAULT, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:LEARNMSA_ALIGN, process:LEARNMSA_ALIGN, subworkflow:ALIGN], [task_id:69, hash:ab/928d2c, native_id:3155625, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN (seatoxin-ref tree: DEFAULT args: -output fasta_aln), status:COMPLETED, exit:0, realtime:1s, %cpu:58.0%, rss:6.9 MB, peak_rss:6.9 MB, vmem:12.5 MB, peak_vmem:12.5 MB, rchar:429.2 KB, wchar:147.5 KB, cpus:2, start:2024-12-13 14:55:36.205, tag:seatoxin-ref tree: DEFAULT args: -output fasta_aln, id:seatoxin-ref, args:-output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_ALIGN, process:TCOFFEE_ALIGN, subworkflow:ALIGN], [task_id:64, hash:0e/b8a5b1, native_id:3155416, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN (seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln), status:COMPLETED, exit:0, realtime:7s, %cpu:74.1%, rss:107.9 MB, peak_rss:107.9 MB, vmem:128.6 MB, peak_vmem:128.6 MB, rchar:45.2 MB, wchar:6.5 MB, cpus:2, start:2024-12-13 14:55:34.761, tag:seatoxin-ref tree: DEFAULT args: -method TMalign_pair -output fasta_aln, id:seatoxin-ref, args:-method TMalign_pair -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE3D_ALIGN, process:TCOFFEE3D_ALIGN, subworkflow:ALIGN], [task_id:68, hash:0e/d0da82, native_id:3155780, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE (toxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln), status:COMPLETED, exit:0, realtime:6s, %cpu:236.5%, rss:49.7 MB, peak_rss:49.7 MB, vmem:541.6 MB, peak_vmem:668.1 MB, rchar:4.8 MB, wchar:52.7 KB, cpus:2, start:2024-12-13 14:55:37.454, tag:toxin-ref tree: DEFAULT args: -reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, id:toxin-ref, args:-reg_nseq 3 -reg -reg_method famsa_msa -output fasta_aln, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:TCOFFEE_REGRESSIVE, process:TCOFFEE_REGRESSIVE, subworkflow:ALIGN], [task_id:59, hash:e0/f51956, native_id:3167813, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN (toxin-ref tree: DEFAULT args: --dpparttree), status:COMPLETED, exit:0, realtime:0ms, %cpu:72.1%, rss:6.1 MB, peak_rss:6.1 MB, vmem:8.6 MB, peak_vmem:8.6 MB, rchar:991.4 KB, wchar:11.1 KB, cpus:4, start:2024-12-13 14:56:49.959, tag:toxin-ref tree: DEFAULT args: --dpparttree, id:toxin-ref, args:--dpparttree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:MAFFT_ALIGN, process:MAFFT_ALIGN, subworkflow:ALIGN], [task_id:271, hash:fc/1a56e0, native_id:3172125, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (toxin-ref), status:COMPLETED, exit:0, realtime:770ms, %cpu:60.6%, rss:7.1 MB, peak_rss:7.1 MB, vmem:13 MB, peak_vmem:13 MB, rchar:4.1 MB, wchar:3.4 MB, cpus:2, start:2024-12-13 14:57:14.360, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS, process:CONSENSUS, subworkflow:ALIGN], [task_id:270, hash:64/734dc8, native_id:3172235, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS (seatoxin-ref), status:COMPLETED, exit:0, realtime:651ms, %cpu:57.4%, rss:13.2 MB, peak_rss:13.2 MB, vmem:19 MB, peak_vmem:19 MB, rchar:1 MB, wchar:584.9 KB, cpus:2, start:2024-12-13 14:57:14.990, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:CONSENSUS, process:CONSENSUS, subworkflow:ALIGN]] \ No newline at end of file diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index e6940ba2..97eccc44 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -380,7 +380,6 @@ def keepKeysFromArrayList(arrayList, keysToKeep) { */ def convertMemory(String memory) { if (!memory) return null - if (memory.contains("GB")) { return memory.replace("GB", "").toDouble() } else if (memory.contains("MB")) { @@ -418,7 +417,6 @@ def latesTraceFileToCSV(String traceDirPath, String filePattern) { return traceCsv } - /** * Merges two lists of maps based on a common ID key. * @@ -450,7 +448,7 @@ def mergeListsById(list1, list2, idKey) { * The following transformations are performed: * - Extract the tag from the 'name' column using a regex pattern * - Extract 'id' and 'args' from the tag - * - Process the 'full_name' to extract workflow and process details + * - Process the 'full_name' to extract workflow and process details * * @param trace The trace data to be cleaned. * @return The cleaned trace data. @@ -508,10 +506,9 @@ def processLatestTraceFile(String traceDirPath) { trace_co2_csv = mergeListsById(traceCsv.collect { it as Map }, co2Csv, "name") keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] - + // Retain only the necessary columns and parse arguments from tree and aligner - def cleanTraceData = cleanTrace(trace_co2_csv) - + def cleanTraceData = cleanTrace(trace_co2_csv) // Extract the tree and align traces separately def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) def traceAlign = prepTrace(cleanTraceData, suffix_to_replace = "_ALIGN", subworkflow = "ALIGN", keys) diff --git a/trace_trees.csv b/trace_trees.csv deleted file mode 100644 index 9faa0313..00000000 --- a/trace_trees.csv +++ /dev/null @@ -1 +0,0 @@ -[[task_id:8, hash:25/a00b09, native_id:3120660, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:39.2%, rss:3.1 MB, peak_rss:3.1 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:68.4 KB, wchar:832 B, cpus:2, start:2024-12-13 14:51:37.471, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:CLUSTALO, time_tree:0.0, memory_tree:0.0031, cpus_tree:2], [task_id:10, hash:fb/43b990, native_id:3120996, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:97.0%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:70.7 KB, wchar:2.7 KB, cpus:2, start:2024-12-13 14:51:39.049, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:CLUSTALO_GUIDETREE, process:CLUSTALO_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:CLUSTALO, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:12, hash:c0/beddb1, native_id:3121216, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:41.6%, rss:2.9 MB, peak_rss:2.9 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:40.326, tag:seatoxin-ref args: -gt upgma -medoidtree, id:seatoxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:-gt upgma -medoidtree, tree:FAMSA, time_tree:0.0, memory_tree:0.0029, cpus_tree:2], [task_id:15, hash:cd/87115e, native_id:3121867, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:46.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:42.670, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:14, hash:2b/424e9a, native_id:3122153, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (toxin-ref args: -gt upgma -medoidtree), status:COMPLETED, exit:0, realtime:0ms, %cpu:49.2%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:78.8 KB, wchar:3.7 KB, cpus:2, start:2024-12-13 14:51:45.916, tag:toxin-ref args: -gt upgma -medoidtree, id:toxin-ref, args:-gt upgma -medoidtree, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:-gt upgma -medoidtree, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:13, hash:64/99e6a0, native_id:3122770, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:0ms, %cpu:82.4%, rss:3 MB, peak_rss:3 MB, vmem:5.4 MB, peak_vmem:5.4 MB, rchar:77.7 KB, wchar:3.5 KB, cpus:2, start:2024-12-13 14:51:49.370, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:FAMSA_GUIDETREE, process:FAMSA_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:FAMSA, time_tree:0.0, memory_tree:0.003, cpus_tree:2], [task_id:11, hash:4e/56256c, native_id:3123495, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (toxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:61.0%, rss:6.2 MB, peak_rss:6.2 MB, vmem:8.7 MB, peak_vmem:8.7 MB, rchar:1010.5 KB, wchar:9.7 KB, cpus:2, start:2024-12-13 14:51:53.106, tag:toxin-ref, id:toxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:MAFFT, time_tree:0.016666666666666666, memory_tree:0.0062, cpus_tree:2], [task_id:9, hash:bb/32bbe3, native_id:3123438, name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE (seatoxin-ref), status:COMPLETED, exit:0, realtime:1s, %cpu:70.7%, rss:7.4 MB, peak_rss:7.4 MB, vmem:9.6 MB, peak_vmem:9.6 MB, rchar:998.5 KB, wchar:4 KB, cpus:2, start:2024-12-13 14:51:52.950, tag:seatoxin-ref, id:seatoxin-ref, args:null, full_name:NFCORE_MULTIPLESEQUENCEALIGN:MULTIPLESEQUENCEALIGN:ALIGN:COMPUTE_TREES:MAFFT_GUIDETREE, process:MAFFT_GUIDETREE, subworkflow:COMPUTE_TREES, args_tree:null, tree:MAFFT, time_tree:0.016666666666666666, memory_tree:0.0074, cpus_tree:2]] \ No newline at end of file From 9702af4cb4171c858106cec1fc33a347ae0dc293 Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 17:16:19 +0100 Subject: [PATCH 25/61] fix lint --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 97eccc44..43386be7 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -141,7 +141,7 @@ workflow PIPELINE_COMPLETION { def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" def trace_dir_path = "${outdir}/pipeline_info/" - + if (shiny_trace_mode) { merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") }else{ From 5e588f701fa7fb045c27451ea0a5cdf23ba4cddf Mon Sep 17 00:00:00 2001 From: luisas Date: Tue, 17 Dec 2024 17:19:44 +0100 Subject: [PATCH 26/61] up --- modules/local/prepare_shiny.nf | 2 +- .../main.nf | 10 ++++------ 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/modules/local/prepare_shiny.nf b/modules/local/prepare_shiny.nf index ad34add2..e087d5de 100644 --- a/modules/local/prepare_shiny.nf +++ b/modules/local/prepare_shiny.nf @@ -27,7 +27,7 @@ process PREPARE_SHINY { """ cp -r $app/* . rm $app - echo -n 'docker run -v \$PWD:/app --network=host ' > run.sh + echo -n 'docker run -v \$PWD:/app ' > run.sh echo -n "$docker_url $bash_command" >> run.sh chmod +x run.sh diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 43386be7..d42e5e09 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -138,17 +138,15 @@ workflow PIPELINE_COMPLETION { - def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" + def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" - def trace_dir_path = "${outdir}/pipeline_info/" + def trace_dir_path = "${outdir}/pipeline_info/" if (shiny_trace_mode) { merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") }else{ merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, null) } - - } workflow.onError { @@ -622,8 +620,8 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOut // ------------------- def mergedData = [] data.each { row -> - def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean } - def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean } + def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean} + def alignMatch = trace_file.traceAlign.find { it.id == row.id && it.aligner == row.aligner && it.args_aligner_clean == row.args_aligner_clean} def mergedRow = row + (treeMatch ?: [:]) + (alignMatch ?: [:]) mergedData << mergedRow } From 5f323606b6e8a51ee40b9f69d7f3eeebe5ee06f2 Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 18 Dec 2024 13:07:28 +0100 Subject: [PATCH 27/61] upp --- .../main.nf | 39 ++++++++++--------- 1 file changed, 20 insertions(+), 19 deletions(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index d42e5e09..80f00302 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -136,8 +136,6 @@ workflow PIPELINE_COMPLETION { imNotification(summary_params, hook_url) } - - def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" def trace_dir_path = "${outdir}/pipeline_info/" @@ -145,7 +143,7 @@ workflow PIPELINE_COMPLETION { if (shiny_trace_mode) { merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") }else{ - merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, null) + merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "") } } @@ -300,7 +298,7 @@ def saveMapToCsv(List data, String fileName) { // Extract headers from the keys of the first map def headers = data[0].keySet().join(',') - + // Generate CSV content by joining the values of each map with commas def csvContent = data.collect { row -> row.values().join(',') @@ -308,7 +306,7 @@ def saveMapToCsv(List data, String fileName) { // Write headers and CSV content to the specified file new File(fileName).withWriter { writer -> - writer.write(headers + '\n' + csvContent + '\n') + writer.write(headers + '\n' + csvContent + '\n') } } @@ -377,7 +375,10 @@ def keepKeysFromArrayList(arrayList, keysToKeep) { * @return The memory in gigabytes as a double, or null if the input is invalid. */ def convertMemory(String memory) { - if (!memory) return null + if (!memory){ + return null + } + if (memory.contains("GB")) { return memory.replace("GB", "").toDouble() } else if (memory.contains("MB")) { @@ -411,7 +412,7 @@ def latesTraceFileToCSV(String traceDirPath, String filePattern) { // Parse the trace data into CSV format def traceCsv = parseCsv(trace) - + return traceCsv } @@ -442,7 +443,7 @@ def mergeListsById(list1, list2, idKey) { /** * Cleans the trace data by converting each row into a mutable map * and performing necessary transformations. - * + * * The following transformations are performed: * - Extract the tag from the 'name' column using a regex pattern * - Extract 'id' and 'args' from the tag @@ -501,11 +502,11 @@ def processLatestTraceFile(String traceDirPath) { // Merge the trace and co2 files // we need to do this because the co2 file has the energy consumption and CO2e but misses other columns of interest from the main file co2Csv = keepKeysFromArrayList(co2Csv, ["name", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"]) - + trace_co2_csv = mergeListsById(traceCsv.collect { it as Map }, co2Csv, "name") keys = ["id","name", "args", "tree", "aligner", "realtime", "%cpu", "rss", "peak_rss", "vmem", "peak_mem", "rchar", "wchar", "cpus", "energy_consumption", "CO2e", "powerdraw_cpu", "cpu_model", "requested_memory"] - - // Retain only the necessary columns and parse arguments from tree and aligner + + // Retain only the necessary columns and parse arguments from tree and aligner def cleanTraceData = cleanTrace(trace_co2_csv) // Extract the tree and align traces separately def traceTrees = prepTrace(cleanTraceData, suffix_to_replace = "_GUIDETREE", subworkflow = "COMPUTE_TREES", keys) @@ -518,8 +519,8 @@ def processLatestTraceFile(String traceDirPath) { /** * Prepares and modifies trace data by retaining and transforming specified keys. - * We need to do this because the trace data needs to have a suffix assigned - * depending on the subworkflow type (ALIGN or COMPUTE_TREES), so that we can identify + * We need to do this because the trace data needs to have a suffix assigned + * depending on the subworkflow type (ALIGN or COMPUTE_TREES), so that we can identify * which resource usage data corresponds to which process. * * @param trace The list of trace data maps. @@ -536,7 +537,7 @@ def prepTrace(trace, suffix_to_replace, subworkflow, keys) { // For each row, create a new row with the necessary keys and values trace_subworkflow.each { row -> def newRow = [:] - + // Clean the names (remove the unnecessary suffix) newRow.tree = row.process.replace(suffix_to_replace, "") @@ -587,19 +588,19 @@ def prepTrace(trace, suffix_to_replace, subworkflow, keys) { def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOutFileName) { // ------------------- - // TRACE FILE + // TRACE FILE // ------------------- // 1. Identify and parse the latest trace file // 2. Clean the trace (only completed tasks, keep only needed columns) // 3. Extract tree and align traces separately def trace_file = processLatestTraceFile(trace_dir_path) - + // ------------------- // SUMMARY FILE - // ------------------- + // ------------------- - // Parse the summary data (scientific accuracy file: SP, TC etc.) + // Parse the summary data (scientific accuracy file: SP, TC etc.) def data = parseCsv(new File(summary_file).readLines().collect { it.replaceAll("\t", ",") }.join("\n")) data = data.collect { row -> def mutableRow = row as Map @@ -617,7 +618,7 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOut // ------------------- // MERGE - // ------------------- + // ------------------- def mergedData = [] data.each { row -> def treeMatch = trace_file.traceTrees.find { it.id == row.id && it.tree == row.tree && it.args_tree_clean == row.args_tree_clean} From 26062dd4383b88d16cd93f734904ef266de9bf9c Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 18 Dec 2024 13:13:48 +0100 Subject: [PATCH 28/61] upd --- .../utils_nfcore_multiplesequencealign_pipeline/main.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 80f00302..45255245 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -344,7 +344,7 @@ def keepKeysFromArrayList(arrayList, keysToKeep) { * @return The total time in minutes as a double. * @throws IllegalArgumentException if the time string is not in the correct format. */ - def convertTime(String timeStr) { +def convertTime(String timeStr) { def pattern = /((?\d+(\.\d+)?)h)?\s*((?\d+(\.\d+)?)m)?\s*((?\d+(\.\d+)?)s)?\s*((?\d+(\.\d+)?)ms)?/ def matcher = timeStr.trim() =~ pattern @@ -374,8 +374,8 @@ def keepKeysFromArrayList(arrayList, keysToKeep) { * @param memory The memory string to be converted. * @return The memory in gigabytes as a double, or null if the input is invalid. */ - def convertMemory(String memory) { - if (!memory){ +def convertMemory(String memory) { + if (!memory) { return null } From 3264f4f17b11e36bf0c3302ca88cf6e3ee7c4edc Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 18 Dec 2024 15:15:25 +0100 Subject: [PATCH 29/61] fix lint --- bin/shiny_app/shiny_app.py | 25 ++++++------------- modules/local/prepare_shiny.nf | 4 +-- .../main.nf | 6 ++--- 3 files changed, 13 insertions(+), 22 deletions(-) diff --git a/bin/shiny_app/shiny_app.py b/bin/shiny_app/shiny_app.py index e56fcc1e..d33d7ecd 100644 --- a/bin/shiny_app/shiny_app.py +++ b/bin/shiny_app/shiny_app.py @@ -11,23 +11,14 @@ # Load file # ---------------------------------------------------------------------------- -# summary_report = "./complete_summary_stats_eval_times.csv" - -# try: -# inputfile = pd.read_csv(summary_report) -# except: -# print("ERROR: file not found: ", summary_report) -# sys.exit(1) - -data = { - "aligner": ["Aligner1", "Aligner2"], - "args_aligner": ["default", "custom"], - "tree": ["Tree1", "Tree2"], - "args_tree": ["default", "custom"], - "n_sequences": [10, 20], - "sp": [50, 60], -} -inputfile = pd.DataFrame(data) +summary_report = "./complete_summary_stats_eval_times.csv" + +try: + inputfile = pd.read_csv(summary_report) +except: + print("ERROR: file not found: ", summary_report) + sys.exit(1) + def merge_tree_args(row): diff --git a/modules/local/prepare_shiny.nf b/modules/local/prepare_shiny.nf index e087d5de..ee22b5a9 100644 --- a/modules/local/prepare_shiny.nf +++ b/modules/local/prepare_shiny.nf @@ -23,11 +23,11 @@ process PREPARE_SHINY { def args = task.ext.args ?: '' prefix = task.ext.prefix ?: "${meta.id}" def docker_url = "community.wave.seqera.io/library/pip_numpy_pandas_plotly_pruned:e8ce557dd7db3767" - def bash_command = "bash -c 'cd /app && shiny run --reload shiny_app.py'" + def bash_command = "bash -c 'cd /app && shiny run --reload --host=0.0.0.0 --port=8000 shiny_app.py'" """ cp -r $app/* . rm $app - echo -n 'docker run -v \$PWD:/app ' > run.sh + echo -n 'docker run -v \$PWD:/app -p 8000:8000 ' > run.sh echo -n "$docker_url $bash_command" >> run.sh chmod +x run.sh diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 45255245..0649ebce 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -139,7 +139,7 @@ workflow PIPELINE_COMPLETION { def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" def trace_dir_path = "${outdir}/pipeline_info/" - + if (shiny_trace_mode) { merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") }else{ @@ -274,7 +274,7 @@ def parseCsv(csvContent) { def data = [] lines.drop(1).each { line -> - def values = line.split(',') + def values = line.split(',', -1) def row = [:] headers.eachWithIndex { header, index -> row[header] = values[index] @@ -608,7 +608,7 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOut } - // check if the trace file is empty + // // check if the trace file is empty if(trace_file.traceTrees.size() == 0 ){ log.warn "Skipping merging of summary and trace files. Are you using -resume? \n \tIf so, you will not be able to access the running times of the modules and the final merging step will be skipped.\n\tPlease refer to the documentation.\n" // save the summary file to the output file From 2d04752fa0552ccfa9559650490c837b3e0b72b1 Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 18 Dec 2024 15:18:57 +0100 Subject: [PATCH 30/61] update modules --- modules.json | 144 +++++++++++++----- .../nf-core/tcoffee/align/tests/main.nf.test | 17 +-- .../tcoffee/align/tests/main.nf.test.snap | 57 ++++--- .../tcoffee/extractfrompdb/tests/main.nf.test | 45 +++--- .../extractfrompdb/tests/main.nf.test.snap | 16 +- modules/nf-core/tcoffee/irmsd/meta.yml | 12 ++ .../nf-core/tcoffee/irmsd/tests/main.nf.test | 12 +- .../tcoffee/irmsd/tests/main.nf.test.snap | 24 +++ modules/nf-core/untar/environment.yml | 3 + modules/nf-core/untar/main.nf | 36 ++--- modules/nf-core/untar/meta.yml | 9 +- .../nf-core/utils_nfcore_pipeline/main.nf | 88 +++-------- .../tests/main.function.nf.test | 46 +++--- .../tests/main.function.nf.test.snap | 30 ---- 14 files changed, 290 insertions(+), 249 deletions(-) diff --git a/modules.json b/modules.json index 0dd59818..253f715b 100644 --- a/modules.json +++ b/modules.json @@ -8,156 +8,216 @@ "clustalo/align": { "branch": "master", "git_sha": "7b32b09fe7787c0fc6924e7b6f223a0b1daf0d2f", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "clustalo/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "csvtk/concat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "csvtk/join": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"], + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/csvtk/join/csvtk-join.diff" }, "famsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "famsa/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "fastavalidator": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "foldmason/createdb": { "branch": "master", "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "foldmason/easymsa": { "branch": "master", "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", - "installed_by": ["modules"], + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff" }, "foldmason/msa2lddtreport": { "branch": "master", "git_sha": "d3555a4a33ae94269b65f79f7066ac2fcb836005", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "kalign/align": { "branch": "master", "git_sha": "cadb9bbfe56001ac421e0ee87808b0ccc754593a", - "installed_by": ["modules"], + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/kalign/align/kalign-align.diff" }, "learnmsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mafft/align": { "branch": "master", "git_sha": "868cb0d7fc4862991fb7c2b4cd7289806cd53f81", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mafft/guidetree": { "branch": "master", "git_sha": "968b494e20f439a9ed3d23c89274e6a4a625eb92", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "magus/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mtmalign/align": { "branch": "master", "git_sha": "4eecd9a0c06fa508ae314c06ac952c161c019679", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "muscle5/super5": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pigz/compress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pigz/uncompress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/align": { "branch": "master", - "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": ["modules"] + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", + "installed_by": [ + "modules" + ] }, "tcoffee/alncompare": { "branch": "master", "git_sha": "ffa000ab3c33df25a165b5f9a039c4cbb665a77b", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/consensus": { "branch": "master", "git_sha": "023e51187884ea6cc7290767486f551565f1b77a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/extractfrompdb": { "branch": "master", - "git_sha": "1f94c91de2b9e9c6b42fca53e823cada9a8b8465", - "installed_by": ["modules"], + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", + "installed_by": [ + "modules" + ], "patch": "modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff" }, "tcoffee/irmsd": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", + "installed_by": [ + "modules" + ] }, "tcoffee/regressive": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/seqreformat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tcoffee/tcs": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "untar": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", + "installed_by": [ + "modules" + ] }, "upp/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } }, @@ -166,20 +226,26 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "c2b22d85f30a706a3073387f30380704fcae013b", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "1b89f75f1aa2021ec3360d0deccd0f6e97240551", - "installed_by": ["subworkflows"] + "git_sha": "51ae5406a030d4da1e49e4dab49756844fdd6c7a", + "installed_by": [ + "subworkflows" + ] }, "utils_nfschema_plugin": { "branch": "master", "git_sha": "2fd2cd6d0e7b273747f32e465fdc6bcc3ae0814e", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] } } } } } -} +} \ No newline at end of file diff --git a/modules/nf-core/tcoffee/align/tests/main.nf.test b/modules/nf-core/tcoffee/align/tests/main.nf.test index f0b1752c..5908bcb4 100644 --- a/modules/nf-core/tcoffee/align/tests/main.nf.test +++ b/modules/nf-core/tcoffee/align/tests/main.nf.test @@ -31,8 +31,8 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.versions).match()}, { assert path(process.out.alignment.get(0).get(1)).getTextGzip().contains("1ahl") }, + { assert snapshot(process.out.versions).match()} ) } } @@ -57,8 +57,8 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.versions).match()}, { assert path(process.out.alignment.get(0).get(1)).getText().contains("1ahl") }, + { assert snapshot(process.out.versions).match()} ) } } @@ -98,8 +98,8 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.versions).match()}, { assert path(process.out.alignment.get(0).get(1)).getTextGzip().contains("1ahl") }, + { assert snapshot(process.out.versions).match()} ) } @@ -142,7 +142,7 @@ nextflow_process { assertAll( { assert process.success }, { assert path(process.out.alignment.get(0).get(1)).getTextGzip().contains("1ahl") }, - { assert snapshot(process.out.versions).match("versions_structure") } + { assert snapshot(process.out.versions).match() } ) } @@ -169,8 +169,7 @@ nextflow_process { assertAll( { assert process.success }, { assert path(process.out.alignment.get(0).get(1)).getTextGzip().contains("1ahl") }, - { assert snapshot(process.out.versions).match() - } + { assert snapshot(process.out.versions).match()} ) } } @@ -195,13 +194,9 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot( - process.out.alignment, - process.out.versions - ).match() + { assert snapshot(process.out).match() } ) } } - } \ No newline at end of file diff --git a/modules/nf-core/tcoffee/align/tests/main.nf.test.snap b/modules/nf-core/tcoffee/align/tests/main.nf.test.snap index ecf8eadb..65d93688 100644 --- a/modules/nf-core/tcoffee/align/tests/main.nf.test.snap +++ b/modules/nf-core/tcoffee/align/tests/main.nf.test.snap @@ -1,5 +1,5 @@ { - "versions_structure": { + "align_sequence - uncompressed - seatoxin": { "content": [ [ "versions.yml:md5,fb187c9186b50a8076d08cd3be3c1b70" @@ -9,19 +9,19 @@ "nf-test": "0.9.0", "nextflow": "24.04.4" }, - "timestamp": "2024-02-28T19:00:28.712838" + "timestamp": "2024-09-16T10:38:34.006567221" }, - "align_sequence - uncompressed - seatoxin": { + "align_with_structure - uncompressed - seatoxin": { "content": [ [ "versions.yml:md5,fb187c9186b50a8076d08cd3be3c1b70" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-09-16T10:38:34.006567221" + "timestamp": "2024-12-17T19:36:55.402470994" }, "align_sequence - compressed - seatoxin": { "content": [ @@ -61,22 +61,41 @@ }, "align_sequence - uncompressed - seatoxin - stub": { "content": [ - [ - [ - { - "id": "test" - }, - "test.aln:md5,d41d8cd98f00b204e9800998ecf8427e" + { + "0": [ + [ + { + "id": "test" + }, + "test.aln:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,fb187c9186b50a8076d08cd3be3c1b70" + ], + "alignment": [ + [ + { + "id": "test" + }, + "test.aln:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "lib": [ + + ], + "versions": [ + "versions.yml:md5,fb187c9186b50a8076d08cd3be3c1b70" ] - ], - [ - "versions.yml:md5,fb187c9186b50a8076d08cd3be3c1b70" - ] + } ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-09-16T12:55:10.267649283" + "timestamp": "2024-12-17T19:37:06.112822121" } } \ No newline at end of file diff --git a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test index 939ff19a..c0b4405e 100644 --- a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test +++ b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test @@ -10,22 +10,20 @@ nextflow_process { tag "tcoffee/extractfrompdb" tag "untar" - setup { - - run("UNTAR") { - script "../../../untar/main.nf" - process { - """ - input[0] = [ [ id:'test' ], - file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) - ] - - """ + test("seatoxin") { + + setup { + run("UNTAR") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ [ id:'test' ], + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) + ] + """ + } } } - } - - test("seatoxin ") { when { process { @@ -41,13 +39,25 @@ nextflow_process { { assert snapshot(process.out).match() } ) } - } - test("seatoxin -stub ") { + test("seatoxin - stub") { options "-stub" + setup { + run("UNTAR") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ [ id:'test' ], + file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) + ] + """ + } + } + } + when { process { """ @@ -62,8 +72,5 @@ nextflow_process { { assert snapshot(process.out).match() } ) } - } - - } diff --git a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap index 5c6ae6dc..28406eba 100644 --- a/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap +++ b/modules/nf-core/tcoffee/extractfrompdb/tests/main.nf.test.snap @@ -1,5 +1,5 @@ { - "seatoxin -stub ": { + "seatoxin - stub": { "content": [ { "0": [ @@ -28,11 +28,11 @@ ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-09T09:23:26.228225523" + "timestamp": "2024-12-17T19:45:38.462425167" }, - "seatoxin ": { + "seatoxin": { "content": [ { "0": [ @@ -40,7 +40,7 @@ { "id": "test" }, - "test.pdb:md5,f4d68827f3a77d8439a6f82036a0bda2" + "test.pdb:md5,d71e4feec5e11e98f9e3beb1f3ba0085" ] ], "1": [ @@ -51,7 +51,7 @@ { "id": "test" }, - "test.pdb:md5,f4d68827f3a77d8439a6f82036a0bda2" + "test.pdb:md5,d71e4feec5e11e98f9e3beb1f3ba0085" ] ], "versions": [ @@ -61,8 +61,8 @@ ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-09T09:23:07.991961475" + "timestamp": "2024-12-17T19:45:33.28185662" } } \ No newline at end of file diff --git a/modules/nf-core/tcoffee/irmsd/meta.yml b/modules/nf-core/tcoffee/irmsd/meta.yml index cf930ea0..de776802 100644 --- a/modules/nf-core/tcoffee/irmsd/meta.yml +++ b/modules/nf-core/tcoffee/irmsd/meta.yml @@ -26,11 +26,23 @@ input: description: | Groovy Map containing sample information e.g. [ id:'test', ... ] + - msa: + type: file + description: | + Multiple Sequence Alignment File - - meta2: type: map description: | Groovy Map containing sample information e.g. [ id:'test', single_end:false ] + - template: + type: file + description: | + Template file + - structures: + type: file + description: | + Structure file output: - irmsd: - meta: diff --git a/modules/nf-core/tcoffee/irmsd/tests/main.nf.test b/modules/nf-core/tcoffee/irmsd/tests/main.nf.test index dfb68629..c62a9efb 100644 --- a/modules/nf-core/tcoffee/irmsd/tests/main.nf.test +++ b/modules/nf-core/tcoffee/irmsd/tests/main.nf.test @@ -19,7 +19,6 @@ nextflow_process { input[0] = [ [ id:'test' ], file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/structures/seatoxin-ref.tar.gz", checkIfExists: true) ] - """ } } @@ -31,7 +30,6 @@ nextflow_process { input[0] = [ [ id:'test' ], file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/setoxin.ref", checkIfExists: true) ] - """ } } @@ -49,16 +47,15 @@ nextflow_process { input[1] = UNTAR.out.untar.map { meta,dir -> [[ id:'test' ], file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/templates/seatoxin-ref_template.txt", checkIfExists: true) ,file(dir).listFiles().collect()]} """ } - } then { assertAll( { assert process.success }, - { assert path(process.out.irmsd.get(0).get(1)).getText().contains("1ahl") } + { assert path(process.out.irmsd.get(0).get(1)).getText().contains("1ahl") }, + { assert snapshot(process.out.versions).match()} ) } - } test("seatoxin - compressed") { @@ -76,7 +73,8 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.irmsd.get(0).get(1)).getText().contains("1ahl") } + { assert path(process.out.irmsd.get(0).get(1)).getText().contains("1ahl") }, + { assert snapshot(process.out.versions).match()} ) } @@ -96,7 +94,6 @@ nextflow_process { input[1] = UNTAR.out.untar.map { meta,dir -> [[ id:'test' ], file(params.modules_testdata_base_path + "../../multiplesequencealign/testdata/templates/seatoxin-ref_template.txt", checkIfExists: true) ,file(dir).listFiles().collect()]} """ } - } then { @@ -105,6 +102,5 @@ nextflow_process { { assert snapshot(process.out).match()} ) } - } } \ No newline at end of file diff --git a/modules/nf-core/tcoffee/irmsd/tests/main.nf.test.snap b/modules/nf-core/tcoffee/irmsd/tests/main.nf.test.snap index 909d678c..f7d835b7 100644 --- a/modules/nf-core/tcoffee/irmsd/tests/main.nf.test.snap +++ b/modules/nf-core/tcoffee/irmsd/tests/main.nf.test.snap @@ -1,4 +1,28 @@ { + "seatoxin - compressed": { + "content": [ + [ + "versions.yml:md5,95ade8ac867efd9e18f850bb55b7c9b6" + ] + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2024-12-17T19:40:19.044094915" + }, + "seatoxin": { + "content": [ + [ + "versions.yml:md5,95ade8ac867efd9e18f850bb55b7c9b6" + ] + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2024-12-17T19:40:09.998024561" + }, "seatoxin - uncompressed - stub": { "content": [ { diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index c7794856..ae4fa457 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -2,6 +2,9 @@ channels: - conda-forge - bioconda dependencies: + - conda-forge::coreutils=9.5 - conda-forge::grep=3.11 + - conda-forge::gzip=1.13 + - conda-forge::lbzip2=2.5 - conda-forge::sed=4.8 - conda-forge::tar=1.34 diff --git a/modules/nf-core/untar/main.nf b/modules/nf-core/untar/main.nf index 9bd8f554..e712ebe6 100644 --- a/modules/nf-core/untar/main.nf +++ b/modules/nf-core/untar/main.nf @@ -1,46 +1,46 @@ process UNTAR { - tag "$archive" + tag "${archive}" label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : - 'nf-core/ubuntu:22.04' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/52/52ccce28d2ab928ab862e25aae26314d69c8e38bd41ca9431c67ef05221348aa/data' + : 'community.wave.seqera.io/library/coreutils_grep_gzip_lbzip2_pruned:838ba80435a629f8'}" input: tuple val(meta), path(archive) output: - tuple val(meta), path("$prefix"), emit: untar - path "versions.yml" , emit: versions + tuple val(meta), path("${prefix}"), emit: untar + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' + def args = task.ext.args ?: '' def args2 = task.ext.args2 ?: '' - prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.baseName.toString().replaceFirst(/\.tar$/, "")) + prefix = task.ext.prefix ?: (meta.id ? "${meta.id}" : archive.baseName.toString().replaceFirst(/\.tar$/, "")) """ - mkdir $prefix + mkdir ${prefix} ## Ensures --strip-components only applied when top level of tar contents is a directory ## If just files or multiple directories, place all in prefix if [[ \$(tar -taf ${archive} | grep -o -P "^.*?\\/" | uniq | wc -l) -eq 1 ]]; then tar \\ - -C $prefix --strip-components 1 \\ + -C ${prefix} --strip-components 1 \\ -xavf \\ - $args \\ - $archive \\ - $args2 + ${args} \\ + ${archive} \\ + ${args2} else tar \\ - -C $prefix \\ + -C ${prefix} \\ -xavf \\ - $args \\ - $archive \\ - $args2 + ${args} \\ + ${archive} \\ + ${args2} fi cat <<-END_VERSIONS > versions.yml @@ -50,7 +50,7 @@ process UNTAR { """ stub: - prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) + prefix = task.ext.prefix ?: (meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) """ mkdir ${prefix} ## Dry-run untaring the archive to get the files and place all in prefix diff --git a/modules/nf-core/untar/meta.yml b/modules/nf-core/untar/meta.yml index 290346b3..3a37bb35 100644 --- a/modules/nf-core/untar/meta.yml +++ b/modules/nf-core/untar/meta.yml @@ -28,9 +28,12 @@ output: description: | Groovy Map containing sample information e.g. [ id:'test', single_end:false ] - - $prefix: - type: directory - description: Directory containing contents of archive + pattern: "*/" + - ${prefix}: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] pattern: "*/" - versions: - versions.yml: diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index 4cd33626..bfd25876 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -56,21 +56,6 @@ def checkProfileProvided(nextflow_cli_args) { } } -// -// Citation string for pipeline -// -def workflowCitation() { - def temp_doi_ref = "" - def manifest_doi = workflow.manifest.doi.tokenize(",") - // Handling multiple DOIs - // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers - // Removing ` ` since the manifest.doi is a string and not a proper list - manifest_doi.each { doi_ref -> - temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" - } - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" -} - // // Generate workflow version string // @@ -150,33 +135,6 @@ def paramsSummaryMultiqc(summary_params) { return yaml_file_text } -// -// nf-core logo -// -def nfCoreLogo(monochrome_logs=true) { - def colors = logColours(monochrome_logs) as Map - String.format( - """\n - ${dashedLine(monochrome_logs)} - ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} - ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} - ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} - ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} - ${colors.green}`._,._,\'${colors.reset} - ${colors.purple} ${workflow.manifest.name} ${getWorkflowVersion()}${colors.reset} - ${dashedLine(monochrome_logs)} - """.stripIndent() - ) -} - -// -// Return dashed line -// -def dashedLine(monochrome_logs=true) { - def colors = logColours(monochrome_logs) as Map - return "-${colors.dim}----------------------------------------------------${colors.reset}-" -} - // // ANSII colours used for terminal logging // @@ -245,29 +203,24 @@ def logColours(monochrome_logs=true) { return colorcodes } -// -// Attach the multiqc report to email -// -def attachMultiqcReport(multiqc_report) { - def mqc_report = null - try { - if (workflow.success) { - mqc_report = multiqc_report.getVal() - if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { - if (mqc_report.size() > 1) { - log.warn("[${workflow.manifest.name}] Found multiple reports from process 'MULTIQC', will use only one") - } - mqc_report = mqc_report[0] - } +// Return a single report from an object that may be a Path or List +// +def getSingleReport(multiqc_reports) { + if (multiqc_reports instanceof Path) { + return multiqc_reports + } else if (multiqc_reports instanceof List) { + if (multiqc_reports.size() == 0) { + log.warn("[${workflow.manifest.name}] No reports found from process 'MULTIQC'") + return null + } else if (multiqc_reports.size() == 1) { + return multiqc_reports.first() + } else { + log.warn("[${workflow.manifest.name}] Found multiple reports from process 'MULTIQC', will use only one") + return multiqc_reports.first() } + } else { + return null } - catch (Exception msg) { - log.debug(msg) - if (multiqc_report) { - log.warn("[${workflow.manifest.name}] Could not attach MultiQC report to summary email") - } - } - return mqc_report } // @@ -321,7 +274,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi email_fields['summary'] = summary << misc_fields // On success try attach the multiqc report - def mqc_report = attachMultiqcReport(multiqc_report) + def mqc_report = getSingleReport(multiqc_report) // Check if we are only sending emails on failure def email_address = email @@ -341,7 +294,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi def email_html = html_template.toString() // Render the sendmail template - def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit + def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as MemoryUnit def smail_fields = [email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes()] def sf = new File("${workflow.projectDir}/assets/sendmail_template.txt") def sendmail_template = engine.createTemplate(sf).make(smail_fields) @@ -352,7 +305,8 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi if (email_address) { try { if (plaintext_email) { -new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') } + new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') + } // Try to send HTML e-mail using sendmail def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") sendmail_tf.withWriter { w -> w << sendmail_html } @@ -360,7 +314,7 @@ new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') log.info("-${colors.purple}[${workflow.manifest.name}]${colors.green} Sent summary e-mail to ${email_address} (sendmail)-") } catch (Exception msg) { - log.debug(msg) + log.debug(msg.toString()) log.debug("Trying with mail instead of sendmail") // Catch failures and try with plaintext def mail_cmd = ['mail', '-s', subject, '--content-type=text/html', email_address] diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test index 1dc317f8..f117040c 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test @@ -41,26 +41,14 @@ nextflow_function { } } - test("Test Function workflowCitation") { - - function "workflowCitation" - - then { - assertAll( - { assert function.success }, - { assert snapshot(function.result).match() } - ) - } - } - - test("Test Function nfCoreLogo") { + test("Test Function without logColours") { - function "nfCoreLogo" + function "logColours" when { function { """ - input[0] = false + input[0] = true """ } } @@ -73,9 +61,8 @@ nextflow_function { } } - test("Test Function dashedLine") { - - function "dashedLine" + test("Test Function with logColours") { + function "logColours" when { function { @@ -93,14 +80,13 @@ nextflow_function { } } - test("Test Function without logColours") { - - function "logColours" + test("Test Function getSingleReport with a single file") { + function "getSingleReport" when { function { """ - input[0] = true + input[0] = file(params.modules_testdata_base_path + '/generic/tsv/test.tsv', checkIfExists: true) """ } } @@ -108,18 +94,22 @@ nextflow_function { then { assertAll( { assert function.success }, - { assert snapshot(function.result).match() } + { assert function.result.contains("test.tsv") } ) } } - test("Test Function with logColours") { - function "logColours" + test("Test Function getSingleReport with multiple files") { + function "getSingleReport" when { function { """ - input[0] = false + input[0] = [ + file(params.modules_testdata_base_path + '/generic/tsv/test.tsv', checkIfExists: true), + file(params.modules_testdata_base_path + '/generic/tsv/network.tsv', checkIfExists: true), + file(params.modules_testdata_base_path + '/generic/tsv/expression.tsv', checkIfExists: true) + ] """ } } @@ -127,7 +117,9 @@ nextflow_function { then { assertAll( { assert function.success }, - { assert snapshot(function.result).match() } + { assert function.result.contains("test.tsv") }, + { assert !function.result.contains("network.tsv") }, + { assert !function.result.contains("expression.tsv") } ) } } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap index 1037232c..02c67014 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -17,26 +17,6 @@ }, "timestamp": "2024-02-28T12:02:59.729647" }, - "Test Function nfCoreLogo": { - "content": [ - "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:10.562934" - }, - "Test Function workflowCitation": { - "content": [ - "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:07.019761" - }, "Test Function without logColours": { "content": [ { @@ -95,16 +75,6 @@ }, "timestamp": "2024-02-28T12:03:17.969323" }, - "Test Function dashedLine": { - "content": [ - "-\u001b[2m----------------------------------------------------\u001b[0m-" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:14.366181" - }, "Test Function with logColours": { "content": [ { From ecdd23c91b6e9a7d69527d5c38478eaa0b6cbebf Mon Sep 17 00:00:00 2001 From: luisas Date: Wed, 18 Dec 2024 15:20:22 +0100 Subject: [PATCH 31/61] a --- modules.json | 134 +++++------------- .../main.nf | 1 - 2 files changed, 34 insertions(+), 101 deletions(-) diff --git a/modules.json b/modules.json index 253f715b..0adeef4a 100644 --- a/modules.json +++ b/modules.json @@ -8,216 +8,156 @@ "clustalo/align": { "branch": "master", "git_sha": "7b32b09fe7787c0fc6924e7b6f223a0b1daf0d2f", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "clustalo/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "csvtk/concat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "csvtk/join": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/csvtk/join/csvtk-join.diff" }, "famsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "famsa/guidetree": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "fastavalidator": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "foldmason/createdb": { "branch": "master", "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "foldmason/easymsa": { "branch": "master", "git_sha": "0270c0fbbbb09456d7823605e4285c4a2c5bbf40", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/foldmason/easymsa/foldmason-easymsa.diff" }, "foldmason/msa2lddtreport": { "branch": "master", "git_sha": "d3555a4a33ae94269b65f79f7066ac2fcb836005", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "kalign/align": { "branch": "master", "git_sha": "cadb9bbfe56001ac421e0ee87808b0ccc754593a", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/kalign/align/kalign-align.diff" }, "learnmsa/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mafft/align": { "branch": "master", "git_sha": "868cb0d7fc4862991fb7c2b4cd7289806cd53f81", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mafft/guidetree": { "branch": "master", "git_sha": "968b494e20f439a9ed3d23c89274e6a4a625eb92", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "magus/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mtmalign/align": { "branch": "master", "git_sha": "4eecd9a0c06fa508ae314c06ac952c161c019679", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "muscle5/super5": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pigz/compress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pigz/uncompress": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/align": { "branch": "master", "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/alncompare": { "branch": "master", "git_sha": "ffa000ab3c33df25a165b5f9a039c4cbb665a77b", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/consensus": { "branch": "master", "git_sha": "023e51187884ea6cc7290767486f551565f1b77a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/extractfrompdb": { "branch": "master", "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", - "installed_by": [ - "modules" - ], + "installed_by": ["modules"], "patch": "modules/nf-core/tcoffee/extractfrompdb/tcoffee-extractfrompdb.diff" }, "tcoffee/irmsd": { "branch": "master", "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/regressive": { "branch": "master", "git_sha": "66b22564bc1bc0db7292f2073cdef954ead773e7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/seqreformat": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tcoffee/tcs": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "untar": { "branch": "master", "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "upp/align": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } }, @@ -226,26 +166,20 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "c2b22d85f30a706a3073387f30380704fcae013b", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "51ae5406a030d4da1e49e4dab49756844fdd6c7a", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfschema_plugin": { "branch": "master", "git_sha": "2fd2cd6d0e7b273747f32e465fdc6bcc3ae0814e", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] } } } } } -} \ No newline at end of file +} diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 0649ebce..9d999c30 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -139,7 +139,6 @@ workflow PIPELINE_COMPLETION { def summary_file = "${outdir}/summary/complete_summary_stats_eval.csv" def summary_file_with_traces = "${outdir}/summary/complete_summary_stats_eval_times.csv" def trace_dir_path = "${outdir}/pipeline_info/" - if (shiny_trace_mode) { merge_summary_and_traces(summary_file, trace_dir_path, summary_file_with_traces, "${shiny_dir_path}/complete_summary_stats_eval_times.csv") }else{ From 5e9e9df4413a860a4567daf30a67ae3e1fc810e2 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:01:38 +0100 Subject: [PATCH 32/61] Update modules/local/custom_pdbtofasta.nf Co-authored-by: Jose Espinosa-Carrasco --- modules/local/custom_pdbtofasta.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/modules/local/custom_pdbtofasta.nf b/modules/local/custom_pdbtofasta.nf index 17bb256d..da30c0e7 100644 --- a/modules/local/custom_pdbtofasta.nf +++ b/modules/local/custom_pdbtofasta.nf @@ -7,7 +7,6 @@ process CUSTOM_PDBSTOFASTA { 'https://depot.galaxyproject.org/singularity/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' : 'biocontainers/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' }" - input: tuple val(meta), path(structures) From ed958be6a55468261848afb50f8743874e53a514 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:02:10 +0100 Subject: [PATCH 33/61] Update modules/local/custom_pdbtofasta.nf MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Júlia Mir Pedrol --- modules/local/custom_pdbtofasta.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/local/custom_pdbtofasta.nf b/modules/local/custom_pdbtofasta.nf index da30c0e7..0d891f5e 100644 --- a/modules/local/custom_pdbtofasta.nf +++ b/modules/local/custom_pdbtofasta.nf @@ -12,7 +12,7 @@ process CUSTOM_PDBSTOFASTA { output: tuple val (meta), path("${prefix}.fa"), emit: fasta - path "versions.yml", emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when From f4b4060d5a3a1b749465a09ce23f3a602a415857 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:02:34 +0100 Subject: [PATCH 34/61] Update subworkflows/local/align.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/align.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 4dd9f90e..bd792999 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -69,7 +69,7 @@ workflow ALIGN { // ------------------------------------------------ // Add back trees to the fasta channel - // And prepare the inout channels for the aligners + // And prepare the input channels for the aligners // ------------------------------------------------ // Tools that accept sequence and tree From 0d0a1f2f1e09b21247403b4f660fc956be4560fa Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:04:18 +0100 Subject: [PATCH 35/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Júlia Mir Pedrol --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 9d999c30..4db9cfbc 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -312,7 +312,7 @@ def saveMapToCsv(List data, String fileName) { /** * Filters each row in the given ArrayList to retain only the specified keys. * - * @param iterator The ArrayList containing rows of data. + * @param arrayList The ArrayList iterator containing rows of data. * @param keysToKeep A list of keys to retain in each row. * @return A new ArrayList with rows containing only the specified keys. */ From 6e1e0d0e08f498552daa61d9d7d57f92b591fefb Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:05:47 +0100 Subject: [PATCH 36/61] Update subworkflows/local/align.nf MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Júlia Mir Pedrol --- subworkflows/local/align.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index bd792999..744befa8 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -311,7 +311,7 @@ workflow ALIGN { ch_msa = ch_msa.mix(UPP_ALIGN.out.alignment) ch_versions = ch_versions.mix(UPP_ALIGN.out.versions.first()) - // // 2. SEQUENCE + STRUCTURE BASED + // 2. SEQUENCE + STRUCTURE BASED if(params.templates_suffix == ".pdb"){ // ----------------- 3DCOFFEE ------------------ From 4747bb8ccc9fe246dc5fc8eab8feed1df86f4690 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:06:04 +0100 Subject: [PATCH 37/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 4db9cfbc..13eacf82 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -576,7 +576,7 @@ def prepTrace(trace, suffix_to_replace, subworkflow, keys) { -/** +/* * Merges summary data with trace data from the latest trace file. * * @param summary_file The path to the summary file. From b28eee8bfa8847e49cfdae6d0dc999bd4d008ea3 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:06:14 +0100 Subject: [PATCH 38/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 13eacf82..2de0e027 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -606,7 +606,6 @@ def merge_summary_and_traces(summary_file, trace_dir_path, outFileName, shinyOut return mutableRow } - // // check if the trace file is empty if(trace_file.traceTrees.size() == 0 ){ log.warn "Skipping merging of summary and trace files. Are you using -resume? \n \tIf so, you will not be able to access the running times of the modules and the final merging step will be skipped.\n\tPlease refer to the documentation.\n" From defc25933f5d5583062200690796b4b48aab55e1 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:06:22 +0100 Subject: [PATCH 39/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 2de0e027..fd692a38 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -481,7 +481,7 @@ def cleanTrace(ArrayList trace) { -/** +/* * Processes the latest trace file in the specified directory. * * This function identifies and parses the latest trace file based on the given pattern, filters columns to be reported for evaluation, From 0357b28827f0caf9f233477e3a257e92f8af2ef1 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:06:33 +0100 Subject: [PATCH 40/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index fd692a38..2b3f3aab 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -439,7 +439,7 @@ def mergeListsById(list1, list2, idKey) { } -/** +/* * Cleans the trace data by converting each row into a mutable map * and performing necessary transformations. * From c24a3e6adb5c4f35b9fd843c929be738c7a1a76d Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:07:04 +0100 Subject: [PATCH 41/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 2b3f3aab..22d4d464 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -415,7 +415,7 @@ def latesTraceFileToCSV(String traceDirPath, String filePattern) { return traceCsv } -/** +/* * Merges two lists of maps based on a common ID key. * * @param list1 The first list of maps. From 8f47237910c8ec5a036946315794dd4c4a711f20 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:07:23 +0100 Subject: [PATCH 42/61] Update subworkflows/local/align.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/align.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 744befa8..b231c771 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -119,7 +119,7 @@ workflow ALIGN { ch_optional_data.combine(ch_tools) .map { metadependency, template, dependency, metatree, metaalign -> - [ metadependency+metatree , metaalign, template, dependency ] + [ metadependency + metatree , metaalign, template, dependency ] } .join(trees, by: 0, remainder: true) .filter{ From bc0f0b43fd020c1c6e876a8a560ec589ae9d02af Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:07:44 +0100 Subject: [PATCH 43/61] Update subworkflows/local/align.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/align.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index b231c771..0da8297c 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -127,7 +127,7 @@ workflow ALIGN { } .map { metratreeanddep, metaalign, template, dependency, tree -> - tree ? [ metratreeanddep+metaalign, tree, template, dependency ]:[ metratreeanddep+metaalign, [], template, dependency ] + tree ? [ metratreeanddep + metaalign, tree, template, dependency ]:[ metratreeanddep + metaalign, [ ], template, dependency ] } .branch { foldmason: it[0]["aligner"] == "FOLDMASON" From e5816e14a447cf665d8a329480529bf5a88a46e7 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:08:05 +0100 Subject: [PATCH 44/61] Update subworkflows/local/align.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/align.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/align.nf b/subworkflows/local/align.nf index 0da8297c..bfcd7254 100644 --- a/subworkflows/local/align.nf +++ b/subworkflows/local/align.nf @@ -378,9 +378,9 @@ workflow ALIGN { if(params.build_consensus){ ch_msa.map{ meta, msa -> [ meta["id"], msa]} .groupTuple() - .filter{ it[1].size() > 1 } - .map{ id_meta, msas -> [ ["id": id_meta, "tree":"DEFAULT", "args_tree":"", "args_tree_clean":"default", "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":"default" ], msas ]} - .set{ ch_msa_consensus } + .filter { it[1].size() > 1 } + .map { id_meta, msas -> [ ["id": id_meta, "tree":"DEFAULT", "args_tree":"", "args_tree_clean":"default", "aligner":"CONSENSUS", "args_aligner":"", "args_aligner_clean":"default" ], msas ]} + .set { ch_msa_consensus } CONSENSUS(ch_msa_consensus, [[:],[]], compress) ch_msa = ch_msa.mix(CONSENSUS.out.alignment) From 8e3c9798d54b4335de33ae695af3212d7efa16ee Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:08:19 +0100 Subject: [PATCH 45/61] Update subworkflows/local/compute_trees.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/compute_trees.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index 9f09ca75..0bb2daa6 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -12,9 +12,9 @@ include { FASTAVALIDATOR } from '../../modules/nf-core/fastavalidator/main' workflow COMPUTE_TREES { take: - ch_fastas //channel: [ meta, /path/to/file.fasta ] - ch_optional_data //channel: [ meta, template, [ /path/to/file1, /path/to/file2, ... ] ] - tree_tools //channel: [ meta ] ( tools to be run: meta.tree, meta.args_tree ) + ch_fastas //channel: [ meta, /path/to/file.fasta ] + ch_optional_data //channel: [ meta, template, [ /path/to/file1, /path/to/file2, ... ] ] + tree_tools //channel: [ meta ] ( tools to be run: meta.tree, meta.args_tree ) main: ch_versions = Channel.empty() From 6aa2a49db39aacc458b8c67e184f03e8cc9e50e1 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:08:49 +0100 Subject: [PATCH 46/61] Update subworkflows/local/compute_trees.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/compute_trees.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index 0bb2daa6..64014535 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -18,7 +18,7 @@ workflow COMPUTE_TREES { main: ch_versions = Channel.empty() - ch_trees = Channel.empty() + ch_trees = Channel.empty() // // For the inputs that only have optional data but not a fasta From 7c0f9d56e1e925564e7beeb7f6018ccaf386551f Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:09:08 +0100 Subject: [PATCH 47/61] Update subworkflows/local/compute_trees.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/compute_trees.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index 64014535..c5f61a4d 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -27,7 +27,7 @@ workflow COMPUTE_TREES { ch_optional_data .join(ch_fastas, remainder:true) - .filter{ + .filter { it[-1] == null } .map{ From 645de793adf4f1c022c552ce07c448cb4b3c4485 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:09:23 +0100 Subject: [PATCH 48/61] Update subworkflows/local/compute_trees.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/compute_trees.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/compute_trees.nf b/subworkflows/local/compute_trees.nf index c5f61a4d..e99d6619 100644 --- a/subworkflows/local/compute_trees.nf +++ b/subworkflows/local/compute_trees.nf @@ -30,7 +30,7 @@ workflow COMPUTE_TREES { .filter { it[-1] == null } - .map{ + .map { it -> [it[0], it[2]] }.set { ch_optional_data_no_fasta } From 934eb3f06d1d26fe91622bf42e2e04394ff13a42 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:10:12 +0100 Subject: [PATCH 49/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index bccc1652..9e860517 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -1,5 +1,5 @@ -include {FOLDMASON_CREATEDB } from '../../modules/nf-core/foldmason/createdb/main' -include {FOLDMASON_MSA2LDDTREPORT } from '../../modules/nf-core/foldmason/msa2lddtreport/main' +include { FOLDMASON_CREATEDB } from '../../modules/nf-core/foldmason/createdb/main' +include { FOLDMASON_MSA2LDDTREPORT } from '../../modules/nf-core/foldmason/msa2lddtreport/main' workflow VISUALIZATION { From c75a7587a230250177c9a56f1c41a6846469d33d Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:10:31 +0100 Subject: [PATCH 50/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 9e860517..98e4cd18 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -10,8 +10,8 @@ workflow VISUALIZATION { main: - ch_versions = Channel.empty() - ch_html = Channel.empty() + ch_versions = Channel.empty() + ch_html = Channel.empty() // Merge the msa and tree From d8f773cbc0e54b1d801829f8f149768d1fb9c168 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:13:15 +0100 Subject: [PATCH 51/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 98e4cd18..fa533ce5 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -17,7 +17,7 @@ workflow VISUALIZATION { // Merge the msa and tree // split the msa meta to be able to merge with the tree meta ch_msa - .map{ + .map { meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] } .join(ch_trees, by: [0], remainder:true ) From 1f5ded0fb22eeb993d73b95a49db6ae7e511888b Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:13:37 +0100 Subject: [PATCH 52/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index fa533ce5..e3da7b71 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -18,7 +18,7 @@ workflow VISUALIZATION { // split the msa meta to be able to merge with the tree meta ch_msa .map { - meta, file -> [meta.subMap(["id", "tree", "args_tree", "args_tree_clean"]), meta, file] + meta, file -> [ meta.subMap([ "id", "tree", "args_tree", "args_tree_clean" ]), meta, file ] } .join(ch_trees, by: [0], remainder:true ) .filter{ From b9abba759be95c15aaa87f7b98211048e75a6608 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:13:56 +0100 Subject: [PATCH 53/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index e3da7b71..64179a12 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -21,7 +21,7 @@ workflow VISUALIZATION { meta, file -> [ meta.subMap([ "id", "tree", "args_tree", "args_tree_clean" ]), meta, file ] } .join(ch_trees, by: [0], remainder:true ) - .filter{ + .filter { it.size() == 4 } .map{ From a427130e9c21dfcf01444dc3d6b891571964f664 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:14:16 +0100 Subject: [PATCH 54/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 64179a12..59041287 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -24,7 +24,7 @@ workflow VISUALIZATION { .filter { it.size() == 4 } - .map{ + .map { tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] } .combine( ch_optional_data, by: [0]) From 46af01e9fef76261c31c7216f45f59859a087d61 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:14:36 +0100 Subject: [PATCH 55/61] Update subworkflows/local/visualization.nf Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 59041287..49ed2232 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -27,8 +27,8 @@ workflow VISUALIZATION { .map { tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] } - .combine( ch_optional_data, by: [0]) - .set{ ch_msa_tree_data } + .combine(ch_optional_data, by: [0]) + .set { ch_msa_tree_data } // // FOLDMASON VISUALISATION From adc2c40e326e7efaa93099e7c7bf1580489fef4e Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:17:37 +0100 Subject: [PATCH 56/61] Apply suggestions from code review Co-authored-by: Jose Espinosa-Carrasco --- subworkflows/local/visualization.nf | 18 +++++++++--------- workflows/multiplesequencealign.nf | 4 ++-- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/subworkflows/local/visualization.nf b/subworkflows/local/visualization.nf index 49ed2232..dfc046d4 100644 --- a/subworkflows/local/visualization.nf +++ b/subworkflows/local/visualization.nf @@ -25,7 +25,7 @@ workflow VISUALIZATION { it.size() == 4 } .map { - tree_meta, meta, msa, tree -> [meta.subMap(["id"]), meta, msa, tree] + tree_meta, meta, msa, tree -> [ meta.subMap(["id"]), meta, msa, tree ] } .combine(ch_optional_data, by: [0]) .set { ch_msa_tree_data } @@ -43,11 +43,11 @@ workflow VISUALIZATION { .combine(FOLDMASON_CREATEDB.out.db.collect(), by:0) .multiMap{ id, meta, msafile, treefile, pdb, dbfiles -> - msa: [meta, msafile] - db: [id , dbfiles] - pdbs: [id , pdb] - tree: [meta, treefile == null ? [] : treefile] - }.set{ + msa: [ meta, msafile ] + db: [ id , dbfiles ] + pdbs: [ id , pdb ] + tree: [ meta, treefile == null ? [ ] : treefile ] + }.set { ch_msa_db_tree } @@ -55,14 +55,14 @@ workflow VISUALIZATION { ch_msa_db_tree.msa, ch_msa_db_tree.db, ch_msa_db_tree.pdbs, - [[:],[]] + [ [:], [] ] ) ch_versions = ch_versions.mix(FOLDMASON_MSA2LDDTREPORT.out.versions) - ch_html = FOLDMASON_MSA2LDDTREPORT.out.html + ch_html = FOLDMASON_MSA2LDDTREPORT.out.html emit: - html = ch_html + html = ch_html versions = ch_versions } diff --git a/workflows/multiplesequencealign.nf b/workflows/multiplesequencealign.nf index dbce518a..016c76d3 100644 --- a/workflows/multiplesequencealign.nf +++ b/workflows/multiplesequencealign.nf @@ -177,10 +177,10 @@ workflow MULTIPLESEQUENCEALIGN { FASTAVALIDATOR(ch_seqs) ch_versions = ch_versions.mix(FASTAVALIDATOR.out.versions) - if(!params.skip_preprocessing){ + if (!params.skip_preprocessing) { PREPROCESS(ch_optional_data) ch_optional_data = PREPROCESS.out.preprocessed_optionaldata - ch_versions = ch_versions.mix(PREPROCESS.out.versions) + ch_versions = ch_versions.mix(PREPROCESS.out.versions) } From 1bb56cf2a5a51e31465291aa89eb2cb68fe0ae19 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:19:01 +0100 Subject: [PATCH 57/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index 22d4d464..f3ff562e 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -261,7 +261,7 @@ def methodsDescriptionText(mqc_methods_yaml) { import groovy.transform.Field -/** +/* * Parses a CSV file and returns a list of maps representing the rows. * * @param csvContent The content of the CSV file as a string. From d15dc85a0b097f1457d8c3ac881af78695d796ce Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 15:19:30 +0100 Subject: [PATCH 58/61] Update subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf Co-authored-by: Jose Espinosa-Carrasco --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index f3ff562e..dcfa3d4f 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -328,7 +328,7 @@ def keepKeysFromArrayList(arrayList, keysToKeep) { return modifiedData } -/** +/* * Utility function to convert time strings to minutes. * * This function takes a time string in the format of hours, minutes, seconds, and milliseconds, From 8fcf20b28e7b6d63ed5b79953e5265495b0efcbc Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 14:25:28 +0000 Subject: [PATCH 59/61] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 977314f0..d4cac72d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -41,6 +41,7 @@ Initial release of nf-core/multiplesequencealign, created with the [nf-core](htt - [[#150](https://github.com/nf-core/multiplesequencealign/pull/150)] - Update modules and readme for pre-release. - [[#174](https://github.com/nf-core/multiplesequencealign/issues/174)] - Add the chaining of proteinfold output to MSA input. - [[#177](https://github.com/nf-core/multiplesequencealign/pull/177)] - Add MAFFT guidetree. +- [[#179](https://github.com/nf-core/multiplesequencealign/pull/179)] - Add visualisation subworkflow and final csv merging onComplete. ### `Fixed` From 82dc93a892e8a569dda5859b05db0b940cea3b7b Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 14:32:20 +0000 Subject: [PATCH 60/61] Update comment --- .../local/utils_nfcore_multiplesequencealign_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf index dcfa3d4f..ea15e4db 100644 --- a/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_multiplesequencealign_pipeline/main.nf @@ -416,7 +416,7 @@ def latesTraceFileToCSV(String traceDirPath, String filePattern) { } /* - * Merges two lists of maps based on a common ID key. + * Left join of two lists of maps based on a common ID key. * * @param list1 The first list of maps. * @param list2 The second list of maps. From 5323ff5f9081a2f3927def1b954ba13e16866463 Mon Sep 17 00:00:00 2001 From: Luisa Santus Date: Thu, 19 Dec 2024 14:34:14 +0000 Subject: [PATCH 61/61] up --- bin/pdbs_to_fasta.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/pdbs_to_fasta.py b/bin/pdbs_to_fasta.py index 5375f850..288d21e7 100755 --- a/bin/pdbs_to_fasta.py +++ b/bin/pdbs_to_fasta.py @@ -5,7 +5,7 @@ from Bio import PDB from Bio.SeqUtils import seq1 - +# extracts the first structure and first chain of a PDB file def pdb_to_fasta(pdb_file): """ Extract the sequence from a PDB file and format it in FASTA.

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