#!/usr/bin/env python

from nanotechsoftware.base import *
from nanotechsoftware.chemistry import *
from nanotechsoftware.chemistry.framework import *
from nanotechsoftware.chemistry.core import *
from nanotechsoftware.chemistry.processor import *
from nanotechsoftware.chemistry.io import *

import os



mol = XYZ(os.environ['EXAMPLESPATH'] + os.sep + 'caffeine.xyz')
AssignIndexProcessor()(mol)

for atom in CompositeIteratorFactory.create(Atom, mol) :
    print atom.getIndex(),
    print 'x = %6.3f   y = %6.3f   z = %6.3f' % (
        atom.getPosition().x,
        atom.getPosition().y,
        atom.getPosition().z)