Data Objects API

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

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