openff-interchange documentation

openff.interchange.components.smirnoff.SMIRNOFFBondHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFBondHandler

Bases: SMIRNOFFPotentialHandler

Handler storing bond potentials as produced by a SMIRNOFF force field.

Fields

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

• fractional_bond_order_interpolation (Literal['linear'])

• fractional_bond_order_method (Literal['AM1-Wiberg', 'None', 'none'])

• 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', 'None', 'none'] = '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: ParameterHandler, topology: Topology) → None

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

store_potentials(parameter_handler: BondHandler) → None

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