# -*- coding: utf-8 -*-
"""
Created on Thu Jun 06 15:21:30 2013
@author: meymjp
"""
import numpy as np
import structure
atoms = []
for pos in [[0.0,0.0,0.0],[0.5,0.5,0.0],[0.5,0.0,0.5],[0.0,0.5,0.5]]:
pos = np.array(pos)
multi = structure.multiplicity(pos, 'fm-3m')
print multi
atoms.append(structure.atom_entry(label='Al',atomtype='AL',occ=1.0,pos=pos,symmulti=multi))
print structure.StructureFactor(np.array([1,1,1]),[4.04,4.04,4.04,90,90,90],'fm-3m',atoms)
print structure.StructureFactor(np.array([2,0,0]),[4.04,4.04,4.04,90,90,90],'fm-3m',atoms)
print structure.StructureFactor(np.array([2,2,0]),[4.04,4.04,4.04,90,90,90],'fm-3m',atoms)
print structure.StructureFactor(np.array([3,1,1]),[4.04,4.04,4.04,90,90,90],'fm-3m',atoms)
print structure.StructureFactor(np.array([2,2,2]),[4.04,4.04,4.04,90,90,90],'fm-3m',atoms)
def add_atom(self, name, pos=[0.0, 0.0, 0.0], occ=1.0, adp=0.0):
atom = structure.atom_entry(
name, name.upper(), pos, occ=occ, adp=adp, symmulti=structure.multiplicity(pos, self.space_group)
)
self.atoms.append(atom)
