ReweightingProtocols

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: openff.evaluator.protocols.utils.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: openff.evaluator.protocols.utils.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`