md.utils.thermostat_utils.GLEMatrixParser

class md.utils.thermostat_utils.GLEMatrixParser(start, stop=None, split=None)[source]

General parser for GLE thermostat files. Reads from start string until end of file or a given stop string. If the argument split is specified, the read matrices are split at the given token. Automatically recognizes used units and converts them to atomic units.

Parameters:

  • start (str) – Token when to start reading.

  • stop (str) – Token when to stop reading. If None (default) reads until eno of file.

  • split (str) – If the given token is encountered, matrices are split at this point. If None (default), no split is performed.