BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.targets.OptGeoTargetSchema

model openff.bespokefit.schema.targets.OptGeoTargetSchema

Bases: BaseTargetSchema

A model which stores information about an optimized geometry fitting target.

Fields

• angle_denominator (float)

• bond_denominator (float)

• calculation_specification (Optional[openff.bespokefit.schema.tasks.OptimizationTaskSpec])

• dihedral_denominator (float)

• improper_denominator (float)

• reference_data (Optional[Union[openff.bespokefit.schema.targets.LocalQCData[OptimizationResult], openff.bespokefit.schema.targets.BespokeQCData[OptimizationTaskSpec], openff.qcsubmit.results.results.OptimizationResultCollection]])

• type (Literal['OptGeo'])

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

field reference_data: Optional[Union[LocalQCData[OptimizationResult], BespokeQCData[OptimizationTaskSpec], OptimizationResultCollection]] = None

The reference QC data (either existing or to be generated on the fly) to fit against.

field calculation_specification: Optional[OptimizationTaskSpec] = None

The specification for the reference optimisation calculation, also acts as a provenance source.

field bond_denominator: float = 0.05

The denominator to scale the contributions of bonds to the objective function by.

field angle_denominator: float = 8.0

The denominator to scale the contributions of angles to the objective function by.

field dihedral_denominator: float = 0.0

The denominator to scale the contributions of dihedrals to the objective function by.

field improper_denominator: float = 20.0

The denominator to scale the contributions of impropers to the objective function by.

classmethod bespoke_task_type() → Literal['optimization']