BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.targets.AbInitioTargetSchema

model openff.bespokefit.schema.targets.AbInitioTargetSchema

Bases: BaseTargetSchema

A model which stores information about an ab initio fitting target.

Fields

• attenuate_weights (bool)

• calculation_specification (Optional[openff.bespokefit.schema.tasks.Torsion1DTaskSpec])

• energy_cutoff (float)

• energy_denominator (float)

• fit_energy (bool)

• fit_force (bool)

• reference_data (Optional[Union[openff.bespokefit.schema.targets.LocalQCData[TorsionDriveResult], openff.bespokefit.schema.targets.BespokeQCData[Torsion1DTaskSpec], openff.qcsubmit.results.results.TorsionDriveResultCollection]])

• type (Literal['AbInitio'])

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

field reference_data: Optional[Union[LocalQCData[TorsionDriveResult], BespokeQCData[Torsion1DTaskSpec], TorsionDriveResultCollection]] = None

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

field calculation_specification: Optional[Torsion1DTaskSpec] = None

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

field attenuate_weights: bool = False

Whether to attenuate the weights as a function of energy.

field energy_denominator: float = 1.0

The energy denominator in objective function contribution.

field energy_cutoff: float = 10.0

The upper energy cutoff.

field fit_energy: bool = True

Whether to fit to the energy.

field fit_force: bool = False

Whether to fit to the force.

classmethod bespoke_task_type() → Literal['torsion1d']