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 of an object.


Details of a sample


Details of the move as applied to a given replica