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 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.