asyncmd.trajectory.trajectory_cache

asyncmd.trajectory.trajectory_cache#

This module contains the implementations of the TrajectoryCache classes.

They are used in the asyncmd.Trajectory object to enable caching of CV values.

Classes

TrajectoryFunctionValueCache(traj_hash, ...)

Abstract base class defining the interface for TrajectoryFunctionValueCaches.

TrajectoryFunctionValueCacheInH5PY(...)

Interface for caching trajectory function values in a given h5py group.

TrajectoryFunctionValueCacheInMemory(...)

Interface for caching trajectory function values in memory using a dict.

TrajectoryFunctionValueCacheInNPZ(traj_hash, ...)

Interface for caching trajectory function values in a numpy npz file.

Exceptions

ValuesAlreadyStoredError

Error raised by TrajectoryFunctionValueCache classes when trying to append values for a func_id that is already present.