openff-interchange documentation

openff.interchange.components.smirnoff.SMIRNOFFBondHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFBondHandler

Handler storing bond 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

• expression (Literal['k/2*(r-length)**2'])

• fractional_bond_order_interpolation (Literal['linear'])

• fractional_bond_order_method (Literal['AM1-Wiberg'])

• type (Literal['Bonds'])

field type: Literal['Bonds'] = 'Bonds'

field expression: Literal['k/2*(r-length)**2'] = 'k/2*(r-length)**2'

field fractional_bond_order_method: Literal['AM1-Wiberg'] = 'AM1-Wiberg'

field fractional_bond_order_interpolation: Literal['linear'] = 'linear'

classmethod allowed_parameter_handlers()

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()

Return a list of supported parameter attribute names.

classmethod valence_terms(topology)

Return all bonds in this topology.

store_matches(parameter_handler: openff.toolkit.typing.engines.smirnoff.parameters.ParameterHandler, topology: Union[Topology, _OFFBioTop]) → None

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

store_potentials(parameter_handler: openff.toolkit.typing.engines.smirnoff.parameters.BondHandler) → None

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