traj2extxyz

Command Line Tool for Converting PQ Trajectory Files to Extended XYZ

Converts PQ xyz trajectory files to extended xyz format.

Summary

Classes:

Traj2ExtXYZCLI

Command Line Tool for Converting PQ Trajectory Files to Extended XYZ

Functions:

main

Main function of the traj2extxyz command line tool, which is basically just a wrapper for the traj2extxyz function.

Reference

class Traj2ExtXYZCLI[source]

Bases: CLIBase

Command Line Tool for Converting PQ Trajectory Files to Extended XYZ

classmethod add_arguments(
parser: _ArgumentParser,
) → None[source]

Adds the arguments to the parser.

Parameters:

parser (_ArgumentParser) – The parser to which the arguments should be added.

classmethod program_name() → str[source]

Returns the name of the program.

Returns:

The name of the program.

Return type:

str

classmethod run(args) → None[source]

Runs the command line tool.

Parameters:

args (_Namespace) – The arguments from the command line.

main()[source]

Main function of the traj2extxyz command line tool, which is basically just a wrapper for the traj2extxyz function. For more information on the traj2extxyz function please visit PQAnalysis.io.api.traj2extxyz().