irradiapy.lammps.commands.cmonitor_borders module

This module contains the CMonitorBorders class.

class irradiapy.lammps.commands.cmonitor_borders.CMonitorBorders(*, region_id, compute_id, n, kemax)

Bases: object

Class representing a collection of LAMMPS commands to monitor kinetic energy of the border atoms.

Note

This creates a compute called kemax, a variable called kemaxboundary, and a fix called bordercheck.

collection: tuple

compute: Compute

compute_id: str

fix: Fix

kemax: str

n: str

region_id: str

variable: Variable