def read_POSCAR(self,fname='POSCAR'):
f=open(fname,'r')
# 1st: comment
self.c1= f.readline()
# 2nd: multiplying factor
self.alc= float(f.readline().split()[0])
# 3-5: lattice vectors
self.a1= np.array([float(x) for x in f.readline().split()])
self.a2= np.array([float(x) for x in f.readline().split()])
self.a3= np.array([float(x) for x in f.readline().split()])
# 6th: num of atoms par species
data= f.readline().split()
if( data[0].isdigit() ):
natm_per_spcs= np.array([int(d) for d in data])
else:
# skip one line and read next line
data= f.readline().split()
natm_per_spcs= np.array([int(d) for d in data])
# 7th: comment (in some cases, 8th line too)
self.c7= f.readline()
if self.c7[0] in ('s','S'):
self.c8= f.readline()
# hereafter: atom positions
sid= 0
self.atoms=[]
for ni in natm_per_spcs:
sid += 1
for j in range(ni):
line= f.readline().split()
data= [ float(line[i]) for i in range(3)]
ai= Atom()
ai.set_sid(sid)
ai.set_pos(data[0],data[1],data[2])
ai.set_auxd(line[3:])
ai.pbc()
self.atoms.append(ai)
f.close()
