in.simple-002.py
e6ac7757a374lammm-devel

in.simple-002.py
View Options

			#!/usr/bin/env python -i
			# preceeding line should have path for Python on your machine

			# simple.py
			# Purpose: mimic operation of couple/simple/simple.cpp via Python
			# Syntax: simple.py in.lammps
			# in.lammps = LAMMPS input script

			from __future__ import print_function
			import sys

			infile = 'in.simple'
			me = 0

			from lammps import lammps
			lmp = lammps(cmdargs=sys.argv[1:])

			# run infile one line at a time

			lines = open(infile,'r').readlines()
			for line in lines: lmp.command(line)

			lmp.command("run 10")
			x = lmp.gather_atoms("x",1,3)
			epsilon = 0.1
			x[0] += epsilon
			lmp.scatter_atoms("x",1,3,x)
			lmp.command("run 1");

			f = lmp.extract_atom("f",3)
			print ("Force on 1 atom via extract_atom: ",f[0][0])

			fx = lmp.extract_variable("fx","all",1)
			print ("Force on 1 atom via extract_variable:",fx[0])