asyncmd.trajectory

asyncmd.trajectory#

This module contains classes and functions for engine-agnostic but trajectory-related operations.

All user-facing classes and functions are reexported here for convenience. This includes:

  • the TrajectoryFunctionWrapper classes for CV value calculation and caching,

  • the Conditional/InParts TrajectoryPropagator classes for propagation of MD in parts and/or until a condition is reached (and related functions),

  • and classes for extracting and concatenating trajectories (FrameExtractors and TrajectoryConcatenator)

Modules

convert

This module contains various classes used for trajectory extraction and concatenation.

functionwrapper

This module contains the Implementation of all TrajectoryFunctionWrapper classes.

propagate

This module contains classes for propagation of MD in segments and/or until a condition is reached.

trajectory

This module contains the implementation the asyncmd.Trajectory class.

trajectory_cache

This module contains the implementations of the TrajectoryCache classes.