asyncmd.utils

This file implements commonly used utility functions related to MD usage with asyncmd.

This includes various functions to get all trajectory (or other files) related to a given engine, naming scheme, and/or file-ending. It also includes various functions to retrieve or ensure important parameters from MDConfig/MDEngine combinations, such as nstout_from_mdconfig and ensure_mdconfig_options.

Functions

ensure_mdconfig_options(mdconfig[, genvel, ...])	Ensure that some commonly used mdconfig options have the given values.
get_all_file_parts(folder, deffnm, ...)	Find and return all files with given ending produced by a MDEngine.
get_all_traj_parts(folder, deffnm, engine)	List all trajectories in folder by given engine class with given deffnm.
nstout_from_mdconfig(mdconfig, output_traj_type)	Return output step for given mdconfig and output_traj_type.