ForceFieldEditor

class openff.bespokefit.utilities.smirnoff.ForceFieldEditor(force_field: Union[str, ForceField])[source]

Methods

`__init__`(force_field)	Parameters force_field -- A path to a serialized SMIRNOFF force field or the
`add_parameters`(parameters)	Work out which type of smirks this is and add it to the forcefield, if this is not a bespoke parameter update the value in the forcefield.
`get_initial_parameters`(molecule, smirks)	Find the initial parameters assigned to the atoms in the given smirks patterns and update the values to match the force field.
`get_parameters`(molecule, atoms_by_type)	For a given molecule label it and get back the smirks patterns and parameters for the requested atoms.
`label_molecule`(molecule)	Type the molecule with the forcefield and return a molecule parameter dictionary.

__init__(force_field: Union[str, ForceField])[source]

Parameters: force_field – A path to a serialized SMIRNOFF force field or the contents of an OFFXML serialized SMIRNOFF force field.

Notes

This will always try to strip the constraints parameter handler as the FF should be unconstrained for fitting.

add_parameters(parameters: List[ParameterType]) → List[ParameterType][source]: Work out which type of smirks this is and add it to the forcefield, if this is not a bespoke parameter update the value in the forcefield.

get_initial_parameters(molecule: Molecule, smirks: List[SMIRNOFFParameter]) → List[ParameterType][source]: Find the initial parameters assigned to the atoms in the given smirks patterns and update the values to match the force field.

get_parameters(molecule: Molecule, atoms_by_type: Dict[str, List[Tuple[int, ...]]]) → List[ParameterType][source]: For a given molecule label it and get back the smirks patterns and parameters for the requested atoms.

Type the molecule with the forcefield and return a molecule parameter dictionary.

Parameters: molecule – The molecule that should be labeled by the force field.
Returns: A dictionary of each parameter assigned to molecule organised by parameter handler type.

add_parameters(parameters: List[ParameterType]) → List[ParameterType][source]: Work out which type of smirks this is and add it to the forcefield, if this is not a bespoke parameter update the value in the forcefield.

Type the molecule with the forcefield and return a molecule parameter dictionary.

Parameters: molecule – The molecule that should be labeled by the force field.
Returns: A dictionary of each parameter assigned to molecule organised by parameter handler type.

get_parameters(molecule: Molecule, atoms_by_type: Dict[str, List[Tuple[int, ...]]]) → List[ParameterType][source]: For a given molecule label it and get back the smirks patterns and parameters for the requested atoms.

get_initial_parameters(molecule: Molecule, smirks: List[SMIRNOFFParameter]) → List[ParameterType][source]: Find the initial parameters assigned to the atoms in the given smirks patterns and update the values to match the force field.