diff --git a/perses/tests/test_topology_proposal.py b/perses/tests/test_topology_proposal.py index c8a0c68a2..1831f1d7d 100644 --- a/perses/tests/test_topology_proposal.py +++ b/perses/tests/test_topology_proposal.py @@ -437,10 +437,14 @@ def test_run_point_mutation_propose(): max_point_mutants = 1 chain_id = 'A' + #pull the allowable mutatable residues.. + _chain = [chain for chain in modeller.topology.chains() if chain.id == chain_id][0] + residue_ids = [residue.id for residue in _chain.residues() if residue.name != 'CYS'][1:-1] + system_generator = create_simple_protein_system_generator() system = system_generator.create_system(modeller.topology) - pm_top_engine = topology_proposal.PointMutationEngine(modeller.topology, system_generator, chain_id, max_point_mutants=max_point_mutants) + pm_top_engine = topology_proposal.PointMutationEngine(modeller.topology, system_generator, chain_id, max_point_mutants=max_point_mutants, residues_allowed_to_mutate=residue_ids) pm_top_proposal = pm_top_engine.propose(system, modeller.topology) #@attr('advanced')