# -*- 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)