CollectiveVariable Functions

openpathsampling.CollectiveVariable

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

basic orderparamters

CollectiveVariable(name[, cv_time_reversible])

Wrapper for a function that acts on snapshots or iterables of snapshots

FunctionCV(name, f[, cv_time_reversible, …])

Turn any function into a CollectiveVariable.

CoordinateFunctionCV(name, f[, …])

Turn any function into a CollectiveVariable.

GeneratorCV(name, generator[, …])

Turn a callable class or function generating a callable object into a CV

CoordinateGeneratorCV(name, generator[, …])

Turn a callable class or function generating a callable object into a CV

simple collectivevariables

InVolumeCV(name, volume)

Turn a openpathsampling.volume.Volume into a collective variable

mdtraj orderparamters

MDTrajFunctionCV(name, f, topology[, …])

Make CollectiveVariable from f that takes mdtraj.Trajectory as input.

msmbuilder3 collectivevariables

MSMBFeaturizerCV(name, featurizer, topology)

A CollectiveVariable that uses an MSMBuilder3 featurizer

PyEMMA collectivevariables

PyEMMAFeaturizerCV(name, featurizer, …)

Make a CV from a function that takes mdtraj.trajectory as input.