def expand(self,n1,n2,n3): #...expand unit vectors self.a1= self.a1*n1 self.a2= self.a2*n2 self.a3= self.a3*n3 n123= n1*n2*n3 nsid= 0 for ai in self.atoms: nsid= max(nsid,ai.sid) natm_per_spcs= np.zeros((nsid,),dtype=int) for ai in self.atoms: sid= ai.sid -1 natm_per_spcs[sid] += 1 natm0= self.num_atoms() atoms0= copy.copy(self.atoms) self.atoms= [] aid= 0 for ai0 in atoms0: ai0.pos[0] /= n1 ai0.pos[1] /= n2 ai0.pos[2] /= n3 for i1 in range(n1): for i2 in range(n2): for i3 in range(n3): aid += 1 ai= Atom() ai.sid= ai0.sid x= ai0.pos[0]+1.0/n1*i1 y= ai0.pos[1]+1.0/n2*i2 z= ai0.pos[2]+1.0/n3*i3 ai.set_pos(x,y,z) ai.set_auxd(ai0.auxd) ai.set_id(aid) self.atoms.append(ai)