PathMover API

openpathsampling.PathMover

>>> import openpathsampling as paths
>>> mover = paths.PathMover()

Abstract class

PathMover() A PathMover is the description of a move in replica space.
SampleMover()
EngineMover(ensemble, target_ensemble, selector) Baseclass for Movers that use an engine
SelectionMover(movers) A general mover that selects a single mover from a set of possibilities
SubtrajectorySelectMover(ensemble, sub_ensemble) Picks a subtrajectory satisfying the given subensemble.

Changing the trajectory

BackwardShootMover(ensemble, selector[, engine]) A Backward shooting generator
ForwardShootMover(ensemble, selector[, engine]) A forward shooting sample generator
PathReversalMover(ensemble)
BackwardExtendMover(ensemble, target_ensemble) A Sample Mover implementing Backward Extension
OneWayExtendMover(ensemble, target_ensemble) OneWayShootingMover is a special case of a RandomChoiceMover which gives a 50/50 chance of selecting either a ForwardExtendMover or a BackwardExtendMover.
FinalSubtrajectorySelectMover(ensemble, …) Samples the final subtrajectory satifying the given subensemble.
FirstSubtrajectorySelectMover(ensemble, …) Samples the first subtrajectory satifying the given subensemble.
RandomSubtrajectorySelectMover(ensemble, …) Samples a random subtrajectory satisfying the given subensemble.

Changing the ensemble

ReplicaExchangeMover(ensemble1, ensemble2[, …]) A Sample Mover implementing a standard Replica Exchange
EnsembleHopMover(ensemble, target_ensemble)

Combining movers

RandomChoiceMover(movers[, weights]) Chooses a random mover from its movers list, and runs that move.
SequentialMover(movers) Performs each of the moves in its movers list.
ConditionalSequentialMover(movers) Performs each move in its movers list until complete or until one is not accepted.
PartialAcceptanceSequentialMover(movers) Performs each move in its movers list until complete or until one is not accepted.

Swapping movers

ReplicaExchangeMover(ensemble1, ensemble2[, …]) A Sample Mover implementing a standard Replica Exchange
StateSwapMover(ensemble1, ensemble2[, bias])

Logical movers

ConditionalSequentialMover(movers) Performs each move in its movers list until complete or until one is not accepted.
PartialAcceptanceSequentialMover(movers) Performs each move in its movers list until complete or until one is not accepted.
SequentialMover(movers) Performs each of the moves in its movers list.
SubPathMover(mover) Mover that delegates to a single submover
EnsembleFilterMover(mover, ensembles) Mover that return only samples from specified ensembles
FirstAllowedMover(movers) Chooses a first mover that has samples in all required ensembles.
LastAllowedMover(movers) Chooses the last mover that has samples in all required ensembles.

Pre-made combined movers

MinusMover(minus_ensemble, innermost_ensembles) Instance of a MinusMover.
OneWayShootingMover(ensemble, selector[, engine]) OneWayShootingMover is a special case of a RandomChoiceMover which combines gives a 50/50 chance of selecting either a ForwardShootMover or a BackwardShootMover.