generate_base_reweighting_protocols

openff.evaluator.protocols.utils.generate_base_reweighting_protocols(statistical_inefficiency: S, reweight_observable: T, replicator_id: str = 'data_replicator', id_suffix: str = '') → Tuple[ReweightingProtocols[S, T], ProtocolReplicator][source]

Constructs a set of protocols which, when combined in a workflow schema, may be executed to reweight a set of cached simulation data to estimate the average value of an observable.

Parameters

  • statistical_inefficiency – The protocol which will be used to compute the statistical inefficiency and equilibration time of the observable of interest. This information will be used to decorrelate the cached data prior to reweighting.

  • reweight_observable – The MBAR reweighting protocol to use to reweight the observable to the target state. This method will automatically set the reduced potentials on the object.

  • replicator_id (str) – The id to use for the cached data replicator.

  • id_suffix (str) – A string suffix to append to each of the protocol ids.

Returns

  • The protocols to add to the workflow, a reference to the average value of the

  • estimated observable (an Observable object), and the replicator which will

  • clone the workflow for each piece of cached simulation data.