Data Objects

This describes some of the objects used to describe data. Note that Trajectories and Snapshots are described in the Engines section.

A less-technical overview is provided in the Data objects section of the user guide; we recommend that you read that first.

Sample([replica, trajectory, ensemble, …])

A Sample represents a given “draw” from its ensemble, and is the return object from a PathMover.

SampleSet(samples[, movepath])

SampleSet is essentially a list of samples, with a few conveniences.

MoveChange([subchanges, samples, mover, …])

A class that described the concrete realization of a PathMove.

MCStep([simulation, mccycle, previous, …])

A monte-carlo step in the main PathSimulation loop

Details(**kwargs)

Details of an object.

SampleDetails(**kwargs)

Details of a sample

MoveDetails(**kwargs)

Details of the move as applied to a given replica