demo.py
e000e4a04f45lammm-master-deprecated

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

			# demo.py
			# Purpose: illustrate use of many library interface commands
			# Syntax: demo.py
			# uses in.demo as LAMMPS input script

			import sys

			# parse command line

			argv = sys.argv
			if len(argv) != 1:
			print "Syntax: demo.py"
			sys.exit()

			from lammps import lammps
			lmp = lammps()

			# test out various library functions after running in.demo

			lmp.file("in.demo")

			print "\nPython output:"

			natoms = lmp.extract_global("natoms",0)
			mass = lmp.extract_atom("mass",2)
			x = lmp.extract_atom("x",3)
			print "Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0]

			temp = lmp.extract_compute("thermo_temp",0,0)
			print "Temperature from compute =",temp

			eng = lmp.extract_variable("eng",None,0)
			print "Energy from equal-style variable =",eng

			vy = lmp.extract_variable("vy","all",1)
			print "Velocity component from atom-style variable =",vy[1]

			natoms = lmp.get_natoms()
			print "Natoms from get_natoms =",natoms

			xc = lmp.gather_atoms("x",1,3)
			print "Global coords from gather_atoms =",xc[0],xc[1],xc[31]

			xc[0] = xc[0] + 1.0
			lmp.scatter_atoms("x",1,3,xc)

			print "Changed x[0][0] via scatter_atoms =",x[0][0]