openff.interchange.components.potentials.PotentialHandler
- pydantic model openff.interchange.components.potentials.PotentialHandler[source]
Bases:
DefaultModelBase class for storing parametrized force field data.
- Fields
- 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[TopologyKey, PotentialKey] = {}
A mapping between TopologyKey objects and PotentialKey objects.
- field potentials: Dict[PotentialKey, Union[Potential, WrappedPotential]] = {}
A mapping between PotentialKey objects and Potential objects.
- property independent_variables: Set[str]
Return a set of variables found in the expression but not in any potentials.
- store_matches(parameter_handler: ParameterHandler, topology: Topology) None[source]
Populate self.slot_map with key-val pairs of [TopologyKey, PotentialKey].
- store_potentials(parameter_handler: ParameterHandler) None[source]
Populate self.potentials with key-val pairs of [PotentialKey, Potential].
- get_force_field_parameters(use_jax: bool = False) ArrayLike[source]
Return a flattened representation of the force field parameters.
- set_force_field_parameters(new_p: ArrayLike) None[source]
Set the force field parameters from a flattened representation.
- get_system_parameters(p=None, use_jax: bool = False) ndarray[source]
Return a flattened representation of system parameters.
These values are effectively force field parameters as applied to a chemical topology.
- get_mapping() Dict[PotentialKey, int][source]
Get a mapping between potentials and array indices.
- parametrize(p=None, use_jax: bool = True) ndarray[source]
Return an array of system parameters, given an array of force field parameters.
- parametrize_partial()[source]
Return a function that will call self.parametrize() with arguments specified by self.mapping.
- get_param_matrix() DeviceArray[source]
Get a matrix representing the mapping between force field and system parameters.