openff.interchange.components.smirnoff.SMIRNOFFPotentialHandler

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

Base class for handlers storing potentials produced by SMIRNOFF force fields.

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
abstract classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

abstract classmethod supported_parameters()[source]

Return a list of parameter attributes supported by this handler.

classmethod check_supported_parameters(parameter_handler: openff.toolkit.typing.engines.smirnoff.parameters.ParameterHandler)[source]

Verify that a parameter handler is in an allowed list of handlers.

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

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

field type: str [Required]

The type of potentials this handler stores.

field expression: str [Required]

The analytical expression governing the potentials in this handler.

field slot_map: Dict[Union[openff.interchange.models.TopologyKey, openff.interchange.models.VirtualSiteKey], openff.interchange.models.PotentialKey] = {}

A mapping between TopologyKey objects and PotentialKey objects.

field potentials: Dict[openff.interchange.models.PotentialKey, Union[openff.interchange.components.potentials.Potential, openff.interchange.components.potentials.WrappedPotential]] = {}

A mapping between PotentialKey objects and Potential objects.