Core package

The following pages document the MDTools Python package (also referred to as “core package”). If you are only interested in running the scripts, read the documentation of the Scripts instead.

Todo

Revise and document all modules that are not already contained in this documentation.

Modules

box	Functions related to simulation boxes and boundary conditions.
check	Functions for debugging and checking user input or arguments parsed to other functions, classes, etc.
dtrj	Functions dealing with discrete trajectories.
dynamics	Functions to calculate dynamic properties.
file_handler	Functions for file input/output handling
functions	General mathematical and physical functions.
numpy_helper_functions	Auxiliary functions for numpy.ndarrays and general mathematical functions.
parallel	Functions and clases for parallel computing.
plot	Functions for plotting data.
run_time_info	Classes and functions for getting run time information.
scipy_helper_functions	Auxiliary functions for SciPy routines.
select	Functions to select atoms from MDAnalysis AtomGroup instances.
statistics	Functions for the statistical analysis of data.
structure	Functions to calculate structural properties.
version	Version information for MDTools.