gromacs.formats – Accessing various files

This module contains classes that represent data files on disk. Typically one creates an instance and

• reads from a file using a read() method, or
• populates the instance (in the simplest case with a set() method) and the uses the write() method to write the data to disk in the appropriate format.

For function data there typically also exists a plot() method which produces a graph (using matplotlib).

The module defines some classes that are used in other modules; they do not make use of gromacs.tools or gromacs.cbook and can be safely imported at any time.

Contents

• Simple xmgrace XVG file format
• Gromacs XPM file format
• Gromacs parameter MDP file format
• Gromacs NDX index file format
• Gromacs topology file (ITP) parser
• Preprocessor in Python
• gromacs.fileformats.convert — converting entries of tables