traj2box

Command Line Tool for Converting Trajectory Files to Box Files

Converts multiple trajectory files to a box file.

Without the –vmd option the output is printed in a data file format. The first column represents the step starting from 1, the second to fourth column represent the box vectors a, b, c, the fifth to seventh column represent the box angles.

With the –vmd option the output is printed in a VMD file format. Meaning the output is in xyz format with 8 particle entries representing the vertices of the box. The comment line contains the information about the box dimensions a, b and c and the box angles.

Summary

Classes:

Traj2BoxCLI

Command Line Tool for Converting Trajectory Files to Box Files

Functions:

main	Main function of the traj2box command line tool, which is basically just a wrapper for the traj2box function.

Reference

class Traj2BoxCLI

Bases: CLIBase

Command Line Tool for Converting Trajectory Files to Box Files

classmethod add_arguments(

parser: _ArgumentParser,

) → None

Adds the arguments to the parser.

Parameters:

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

classmethod program_name() → str

Returns the name of the program.

Returns:

The name of the program.

Return type:

str

classmethod run(args)

Runs the command line tool.

Parameters:

args (argparse.Namespace) – The arguments parsed by the parser.

main()

Main function of the traj2box command line tool, which is basically just a wrapper for the traj2box function. For more information on the traj2box function please visit PQAnalysis.io.api.traj2box().