diff --git a/src/openfe/tests/protocols/openmm_septop/test_septop_resume.py b/src/openfe/tests/protocols/openmm_septop/test_septop_resume.py index d604bc3ee..ff8036c5d 100644 --- a/src/openfe/tests/protocols/openmm_septop/test_septop_resume.py +++ b/src/openfe/tests/protocols/openmm_septop/test_septop_resume.py @@ -8,6 +8,7 @@ import shutil import gufe +import numpy as np import openmm import pytest from gufe.protocols.errors import ProtocolUnitExecutionError @@ -233,9 +234,21 @@ def test_resume( ) # Finally we analyze the results + # First we get some inputs + selection_indices = np.array(setup_results["selection_indices"]) + ligand_A_full_indices = np.array(setup_results["ligand_A_indices"]) + ligand_B_full_indices = np.array(setup_results["ligand_B_indices"]) + ligand_A_indices = np.where(np.isin(selection_indices, ligand_A_full_indices))[0].tolist() + ligand_B_indices = np.where(np.isin(selection_indices, ligand_B_full_indices))[0].tolist() + _ = analysis_unit.run( trajectory=sim_results["trajectory"], checkpoint=sim_results["checkpoint"], + pdb_file=setup_results["subsampled_pdb_structure"], + ligand_A_indices=ligand_A_indices, + ligand_B_indices=ligand_B_indices, + smc_A=analysis_unit._inputs["alchemical_components"]["stateA"][0], + smc_B=analysis_unit._inputs["alchemical_components"]["stateB"][0], scratch_basepath=tmp_path, shared_basepath=tmp_path, )