BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.fitting.BaseOptimizationSchema

model openff.bespokefit.schema.fitting.BaseOptimizationSchema

Bases: SchemaBase, ABC

A schema which encodes how a particular force field should be optimized against a set of fitting targets simultaneously.

Fields

• id (Optional[str])

• initial_force_field (str)

• stages (types.ConstrainedListValue[openff.bespokefit.schema.fitting.OptimizationStageSchema])

• type (Literal['base'])

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

field id: Optional[str] = None

The unique id given to this optimization.

field initial_force_field: str [Required]

The path to the force field to optimize OR an XML serialized SMIRNOFF force field.

field stages: types.ConstrainedListValue[OptimizationStageSchema] [Required]

The fitting stages that should be performed sequentially. The force field produced by one stage will be used as input to the subsequent stage.

Constraints

• minItems = 1

property initial_parameter_values: Dict[BaseSMIRKSParameter, Dict[str, pint.Quantity]]

A list of the initial force field parameters that will be optimized.