openff.interchange.components.smirnoff.SMIRNOFFVirtualSiteHandler

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

A handler which stores the information necessary to construct virtual sites (virtual particles).

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['Bonds'] = 'Bonds'
field expression: Literal[''] = ''
field virtual_site_key_topology_index_map: Dict[openff.interchange.models.VirtualSiteKey, int] = {}

A mapping between VirtualSiteKey objects (stored analogously to TopologyKey objectsin other handlers) and topology indices describing the associated virtual site

field exclusion_policy: Literal['parents'] = 'parents'
classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()[source]

Return a list of parameter attributes supported by this handler.

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].

Differs from SMIRNOFFPotentialHandler.store_matches because each key can point to multiple potentials (?); each value in the dict is a list of parametertypes, whereas conventional handlers don’t have lists

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

Store VirtualSite-specific parameter-like data.