diff --git a/openmmforcefields/generators/template_generators.py b/openmmforcefields/generators/template_generators.py index 5c7b9f06..359fee6b 100644 --- a/openmmforcefields/generators/template_generators.py +++ b/openmmforcefields/generators/template_generators.py @@ -535,11 +535,6 @@ def __init__(self, molecules=None, forcefield=None, cache=None, **kwargs): self._database_table_name = os.path.basename(forcefield) - # Track which OpenMM ForceField objects have loaded the relevant GAFF parameters - self._gaff_parameters_loaded = dict() - # Track which atom types we have told OpenMM about - self._gaff_atom_types_observed = set() - @property def gaff_version(self): """The current GAFF version in use""" @@ -734,21 +729,6 @@ def generate_residue_template(self, molecule, residue_atoms=None): if "write_unused" in signature(params.write).parameters: kwargs["write_unused"] = True - # We need to make sure we don't duplicate atom types we have already told - # OpenMM about. To do this we will keep track of atom types we have already - # seen and ensure we only record new atom types in the xml. - - # iterate over a copy of the atom types - for atom_type in params.atom_types.copy().keys(): - if atom_type not in self._gaff_atom_types_observed: - self._gaff_atom_types_observed.add(atom_type) - _logger.debug(f"added {atom_type} to set of seen types") - # if we have seen the atom type, delete it from the OG params, - # not the copy! - else: - del params.atom_types[atom_type] - _logger.debug(f"{atom_type} already recorded") - params.write(ffxml, **kwargs) ffxml_contents = ffxml.getvalue() diff --git a/openmmforcefields/tests/test_template_generators.py b/openmmforcefields/tests/test_template_generators.py index e1f746ba..4609d1be 100644 --- a/openmmforcefields/tests/test_template_generators.py +++ b/openmmforcefields/tests/test_template_generators.py @@ -306,7 +306,7 @@ def compute_energy(system, positions): return openmm_energy, openmm_forces -@pytest.mark.skip(reason="Skip GAFF tests") +@pytest.mark.rungaff class TestGAFFTemplateGenerator(TemplateGeneratorBaseCase): TEMPLATE_GENERATOR = GAFFTemplateGenerator