ForceFieldEditor
- class openff.bespokefit.utilities.smirnoff.ForceFieldEditor(force_field: Union[str, ForceField])[source]
Bases:
object
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.
- label_molecule(molecule: Molecule) Dict[str, Dict[Tuple[int, ...], ParameterType]] [source]
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.
- label_molecule(molecule: Molecule) Dict[str, Dict[Tuple[int, ...], ParameterType]] [source]
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.