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Allow different topologies for each force field #64

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Jun 3, 2024
Merged

Allow different topologies for each force field #64

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f291d67
Allow different topologies for each force field
jthorton Mar 19, 2024
d1bde0c
lint
SimonBoothroyd Jun 3, 2024
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12 changes: 8 additions & 4 deletions descent/targets/dimers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -337,16 +337,17 @@ def _plot_energies(energies: dict[str, torch.Tensor]) -> str:
def report(
dataset: datasets.Dataset,
force_fields: dict[str, smee.TensorForceField],
topologies: dict[str, smee.TensorTopology],
topologies: dict[str, dict[str, smee.TensorTopology]],
output_path: pathlib.Path,
):
"""Generate a report comparing the predicted and reference energies of each dimer.

Args:
dataset: The dataset to generate the report for.
force_fields: The force fields to use to predict the energies.
topologies: The topologies of each monomer. Each key should be a fully
mapped SMILES string.
topologies: The topologies of each monomer for the given force field. Each key
should be a fully mapped SMILES string. The name of the force field must
also be present in force_fields
output_path: The path to write the report to.
"""
import pandas
Expand All @@ -361,7 +362,10 @@ def report(
for dimer in descent.utils.dataset.iter_dataset(dataset):
energies = {"ref": dimer["energy"]}
energies.update(
(force_field_name, _predict(dimer, force_field, topologies)[1])
(
force_field_name,
_predict(dimer, force_field, topologies[force_field_name])[1]
)
for force_field_name, force_field in force_fields.items()
)

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2 changes: 1 addition & 1 deletion descent/tests/targets/test_dimers.py
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Expand Up @@ -230,7 +230,7 @@ def test_report(tmp_cwd, mock_dimer, mocker):
mock_tops = mocker.MagicMock()

expected_path = tmp_cwd / "report.html"
report(dataset, {"A": mock_ff}, mock_tops, expected_path)
report(dataset, {"A": mock_ff}, {"A": mock_tops}, expected_path)

assert expected_path.exists()
assert expected_path.read_text().startswith("<!DOCTYPE html>")
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