openff.interchange.components.smirnoff.SMIRNOFFProperTorsionHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFProperTorsionHandler[source]

Handler storing proper torsions potentials as produced by a SMIRNOFF force field.

Config

  • arbitrary_types_allowed: bool = True

  • json_encoders: dict = {<class ‘openff.units.units.Quantity’>: <function custom_quantity_encoder at 0x7fdff3466f70>}

  • json_loads: function = <function json_loader at 0x7fdff3459280>

  • validate_assignment: bool = True

Fields
field type: Literal['ProperTorsions'] = 'ProperTorsions'
field expression: Literal['k*(1+cos(periodicity*theta-phase))'] = 'k*(1+cos(periodicity*theta-phase))'
field fractional_bond_order_method: Literal['AM1-Wiberg'] = 'AM1-Wiberg'
field fractional_bond_order_interpolation: Literal['linear'] = 'linear'
classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()[source]

Return a list of supported parameter attribute names.

store_matches(parameter_handler: ProperTorsionHandler, topology: _OFFBioTop) → None[source]

Populate self.slot_map with key-val pairs of slots and unique potential identifiers.

store_potentials(parameter_handler: openff.toolkit.typing.engines.smirnoff.parameters.ProperTorsionHandler) → None[source]

Populate self.potentials with key-val pairs of [TopologyKey, PotentialKey].