def voronoi(ia,aSys): #======================================================================= if __name__ == '__main__': usage= '$ python %prog [options] POSCAR' parser= optparse.OptionParser(usage=usage) parser.add_option("-r",dest="rcut",type="float", \ default=5.0, \ help="Cutoff radius in Angstrom. Default is 5.0.") (options,args)= parser.parse_args() rcut= options.rcut infname= args[0] aSys= AtomSystem() if not os.path.exists(infname): print('[Error] File does not exist !!!') print(infname) exit() aSys.read_POSCAR(infname) #.....make neighbor list aSys.make_pair_list(rcut) #.....make Voronoi polygons from Delauney tetrahedra vrns= [] for ia in range(aSys.num_atoms): vrn.append(voronoi(ia,aSys))