info_file_reader

A module containing the InfoFileReader class.

Summary

Classes:

InfoFileReader

This is a class to read info files from molecular dynamics simulations.

Reference

class InfoFileReader(
filename: str,
engine_format: MDEngineFormat | str = MDEngineFormat.PQ,
)[source]

Bases: BaseReader

This is a class to read info files from molecular dynamics simulations. The info file is a specific output file related to the energy file of PQ and QMCFC simulations.

For more information on how the info file of PQ simulations is structured, see the corresponding documentation of the PQ code.

Calling the read method returns a tuple of dictionaries. For both dictionaries the keys are the names of the information strings (i.e. physical properties). The values of the first dictionary are the corresponding indices of the data entries, which can be used to index an Energy object. The values of the second dictionary are the corresponding units of the information strings (None if no units are given).

Parameters:

  • filename (str) – The name of the file to read from.

  • engine_format (MDEngineFormat | str, optional) – The format of the info file. Default is MDEngineFormat.PQ.

read() → tuple[dict, dict | None][source]

Calling the read method returns a tuple of dictionaries. For both dictionaries the keys are the names of the information strings (i.e. physical properties). The values of the first dictionary are the corresponding indices of the data entries, which can be used to index an Energy object. The values of the second dictionary are the corresponding units of the information strings (None if no units are given).

Returns:

  • dict – The information strings of the info file as a dictionary. The keys are the names of the information strings. The values are the corresponding data entry (columns in energy file).

  • dict – The units of the info file as a dictionary. The keys are the names of the information strings. The values are the corresponding units.

Raises:

MDEngineFormatError – If the info file is not in PQ or qmcfc format.

logger = <CustomLogger PQAnalysis.InfoFileReader (INFO)>