openforcefield.utils.structure.getMolParamIDToAtomIndex¶

openforcefield.utils.structure.getMolParamIDToAtomIndex(molecule, forcefield)[source]¶

Take a Molecule and a SMIRNOFF forcefield object and return a dictionary, keyed by parameter ID, where each entry is a tuple of ( smirks, [[atom1, … atomN], [atom1, … atomN]) giving the SMIRKS corresponding to that parameter ID and a list of the atom groups in that molecule that parameter is applied to.

Parameters:	molecule : openforcefield.topology.Molecule Molecule to investigate forcefield : ForceField SMIRNOFF ForceField object (obtained from an ffxml via ForceField(ffxml)) containing FF of interest.
Returns:	param_usage : dictionary Dictionary, keyed by parameter ID, where each entry is a tuple of ( smirks, [[atom1, … atomN], [atom1, … atomN]) giving the SMIRKS corresponding to that parameter ID and a list of the atom groups in that molecule that parameter is applied to.