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

OneH5PYGroupTrajectoryFunctionValueCache(...)	Interface for caching trajectory function values in one given h5py group, used as composite class in TrajectoryFunctionValueCacheInH5PY.
TrajectoryFunctionValueCache(traj_hash, ...)	Abstract base class defining the interface for TrajectoryFunctionValueCaches.
TrajectoryFunctionValueCacheInH5PY(...)	Interface for caching trajectory function values in multiple h5py groups.
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

CanNotChangeReadOnlyH5PYError	Error raised by OneH5PYGroupTrajectoryFunctionValueCache when trying to change (append or clear) an instance with a read-only h5py_cache.
NoValuesCachedForTrajectoryInH5PYError	Error raised by OneH5PYGroupTrajectoryFunctionValueCache when instantiating with a read-only h5py_cache in which no values for the given Trajectory (hash) are stored.
ValuesAlreadyStoredError	Error raised by TrajectoryFunctionValueCache classes when trying to append values for a func_id that is already present.