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)
