Write LAMMPS dump/data format header

This module is used to write the header of lammps dump and data files for conveniently rewriting snapshots.

Input Arguments

  1. writer.lammps_writer.write_dump_header writes the header of lammps dump file:

    • timestep (int): timestep for the current snapshot

    • nparticle (int): number of particle

    • boxbounds (npt.NDArray): the bounds of the simulation box. For two-dimensional box, [[xlo, xhi], [ylo, yhi]]. For three-dimensional box, [[xlo, xhi], [ylo, yhi], [zlo, zhi]]. xho and xhi represent minimum and maximum coordinate values in the x-direction, respectively, same as [ylo, yhi] and [zlo, zhi]

    • addson (str): the name of additional columns, such as “order Q6”, default addson = ''

  2. writer.lammps_writer.write_data_header writes the header of lammps data file:

    • nparticle (int): number of particle

    • nparticle_type (int): number of particle type

    • boxbounds (npt.NDArray): same as the definition in write_dump_header

Return

A string for the header will be returned.

Example

  • Write the header of lammps dump file:

    from PyMatterSim.writer.lammps_writer import write_dump_header

write_dump_header(timestep, nparticle, boxbounds, addson = '')

  • Write the header of lammps data file:

    from PyMatterSim.writer.lammps_writer import write_data_header

write_data_header(nparticle, nparticle_type, boxbounds)