irradiapy.lammps.commands.crdf module

This module contains the CRDF class.

class irradiapy.lammps.commands.crdf.CRDF(*, lattice, nbins, region_id, compute_id, n, mode)[source]

Bases: object

Class representing a collection of LAMMPS commands to calculate RDF only on atoms without given structure as CNA.

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

group: Group

lattice: str

mode: str

n: str

nbins: str

region_id: str

variable: Variable