openff.interchange.components.smirnoff.SMIRNOFFVirtualSiteHandler
- pydantic model openff.interchange.components.smirnoff.SMIRNOFFVirtualSiteHandler[source]
Bases:
SMIRNOFFPotentialHandler
A handler which stores the information necessary to construct virtual sites (virtual particles).
- Fields
- field slot_map: Dict[VirtualSiteKey, PotentialKey] = {}
A mapping between VirtualSiteKey objects and PotentialKey objects.
- field virtual_site_key_topology_index_map: Dict[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['none', 'minimal', 'parents', 'local', 'neighbors', 'connected', 'all'] = '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: ParameterHandler, topology: Topology) None [source]
Populate self.slot_map with key-val pairs of [VirtualSiteKey, PotentialKey].
- store_potentials(parameter_handler: VirtualSiteHandler, vdw_handler: SMIRNOFFvdWHandler, electrostatics_handler: SMIRNOFFElectrostaticsHandler) None [source]
Store VirtualSite-specific parameter-like data.