Collection
- pydantic model openff.interchange.components.potentials.Collection[source]
Bases:
DefaultModelBase class for storing parametrized force field data.
- Fields
- field type: str [Required]
The type of potentials this handler stores.
- field is_plugin: bool = False
Whether this collection is defined as a plugin.
- field expression: str [Required]
The analytical expression governing the potentials in this handler.
- field key_map: dict[TopologyKey | LibraryChargeTopologyKey, PotentialKey] = {}
A mapping between TopologyKey objects and PotentialKey objects.
- field potentials: dict[PotentialKey, 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.
- get_force_field_parameters(use_jax: bool = False) Union[_SupportsArray[dtype[Any]], _NestedSequence[_SupportsArray[dtype[Any]]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]], jax.Array][source]
Return a flattened representation of the force field parameters.
- set_force_field_parameters(new_p: Union[_SupportsArray[dtype[Any]], _NestedSequence[_SupportsArray[dtype[Any]]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]]]) None[source]
Set the force field parameters from a flattened representation.
- get_system_parameters(p=None, use_jax: bool = False) Union[_SupportsArray[dtype[Any]], _NestedSequence[_SupportsArray[dtype[Any]]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]], jax.Array][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) Union[_SupportsArray[dtype[Any]], _NestedSequence[_SupportsArray[dtype[Any]]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]], jax.Array][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.