ReweightingProtocols

class openff.evaluator.protocols.utils.ReweightingProtocols(*args, **kwds)

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

__init__(unpack_stored_data: openff.evaluator.protocols.storage.UnpackStoredSimulationData, join_trajectories: openff.evaluator.protocols.reweighting.ConcatenateTrajectories, join_observables: openff.evaluator.protocols.reweighting.ConcatenateObservables, build_reference_system: openff.evaluator.protocols.forcefield.BaseBuildSystem, evaluate_reference_potential: openff.evaluator.protocols.reweighting.BaseEvaluateEnergies, build_target_system: openff.evaluator.protocols.forcefield.BaseBuildSystem, evaluate_target_potential: openff.evaluator.protocols.reweighting.BaseEvaluateEnergies, statistical_inefficiency: S, replicate_statistics: openff.evaluator.protocols.miscellaneous.DummyProtocol, decorrelate_reference_potential: openff.evaluator.protocols.analysis.DecorrelateObservables, decorrelate_target_potential: openff.evaluator.protocols.analysis.DecorrelateObservables, decorrelate_observable: openff.evaluator.protocols.analysis.DecorrelateObservables, zero_gradients: Optional[openff.evaluator.protocols.gradients.ZeroGradients], reweight_observable: T) → None

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(unpack_stored_data, …)

Initialize self.