ReweightingProtocols

class openff.evaluator.protocols.utils.ReweightingProtocols(unpack_stored_data: UnpackStoredSimulationData, join_trajectories: ConcatenateTrajectories, join_observables: ConcatenateObservables, build_reference_system: BaseBuildSystem, evaluate_reference_potential: BaseEvaluateEnergies, build_target_system: BaseBuildSystem, evaluate_target_potential: BaseEvaluateEnergies, statistical_inefficiency: S, replicate_statistics: DummyProtocol, decorrelate_reference_potential: DecorrelateObservables, decorrelate_target_potential: DecorrelateObservables, decorrelate_observable: DecorrelateObservables, zero_gradients: Optional[ZeroGradients], reweight_observable: T)[source]

The common set of protocols which would be required to re-weight an observable from cached simulation data.

__init__(unpack_stored_data: UnpackStoredSimulationData, join_trajectories: ConcatenateTrajectories, join_observables: ConcatenateObservables, build_reference_system: BaseBuildSystem, evaluate_reference_potential: BaseEvaluateEnergies, build_target_system: BaseBuildSystem, evaluate_target_potential: BaseEvaluateEnergies, statistical_inefficiency: S, replicate_statistics: DummyProtocol, decorrelate_reference_potential: DecorrelateObservables, decorrelate_target_potential: DecorrelateObservables, decorrelate_observable: DecorrelateObservables, zero_gradients: Optional[ZeroGradients], reweight_observable: T) → None

Methods

__init__(unpack_stored_data, ...)

Attributes

`unpack_stored_data`
`join_trajectories`
`join_observables`
`build_reference_system`
`evaluate_reference_potential`
`build_target_system`
`evaluate_target_potential`
`statistical_inefficiency`
`replicate_statistics`
`decorrelate_reference_potential`
`decorrelate_target_potential`
`decorrelate_observable`
`zero_gradients`
`reweight_observable`