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

exclusion_policy (Literal['none', 'minimal', 'parents', 'local', 'neighbors', 'connected', 'all'])
expression (Literal[''])
slot_map (Dict[openff.interchange.models.VirtualSiteKey, openff.interchange.models.PotentialKey])
type (Literal['VirtualSites'])
virtual_site_key_topology_index_map (Dict[openff.interchange.models.VirtualSiteKey, int])

field slot_map: Dict[VirtualSiteKey, PotentialKey] = {}: A mapping between VirtualSiteKey objects and PotentialKey objects.

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

field expression: Literal[''] = ''

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.