def read_pmd(self, fname='pmd0000'):
f = open(fname, 'r')
# 1st: lattice constant
self.alc = float(f.readline().split()[0])
# 2nd-4th: cell vectors
for i in range(3):
data = f.readline().split()
self.a1[i] = float(data[0])
self.a2[i] = float(data[1])
self.a3[i] = float(data[2])
# 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()])
# 5th-7th: velocity of cell vectors
tmp = f.readline().split()
tmp = f.readline().split()
tmp = f.readline().split()
# 8st: num of atoms
natm = int(f.readline().split()[0])
# 9th-: atom positions
self.atoms = []
for i in range(natm):
data = [float(x) for x in f.readline().split()]
ai = Atom()
ai.decode_tag(data[0])
ai.set_pos(data[1], data[2], data[3])
ai.set_vel(data[4], data[5], data[6])
self.atoms.append(ai)
f.close()
def read_akr(self,fname='akr0000'):
f=open(fname,'r')
# 1st: lattice constant
self.alc= float(f.readline().split()[0])
# 2nd-4th: cell 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()])
# 5th: num of atoms
buff= f.readline().split()[0]
natm= int(buff[0])
nauxd= int(buff[1])
if nauxd < 3:
print '[Error] read_akr(): nauxd < 3 !!!'
sys.exit()
# 9th-: atom positions
self.atoms= []
for i in range(natm):
data= [float(x) for x in f.readline().split()]
ai= Atom()
ai.set_sid(data[0])
ai.set_pos(data[1],data[2],data[3])
# if there are less than 3 auxiliary data, there is not velocity
ai.set_vel(data[4],data[5],data[6])
self.atoms.append(ai)
f.close()
def read_akr(self, fname='akr0000'):
f = open(fname, 'r')
# 1st: lattice constant
self.alc = float(f.readline().split()[0])
# 2nd-4th: cell vectors
for i in range(3):
data = f.readline().split()
self.a1[i] = float(data[0])
self.a2[i] = float(data[1])
self.a3[i] = float(data[2])
# 5th: num of atoms
natm = int(f.readline().split()[0])
# 9th-: atom positions
self.atoms = []
for i in range(natm):
data = [float(x) for x in f.readline().split()]
ai = Atom()
ai.set_sid(data[0])
ai.set_pos(data[1], data[2], data[3])
ai.set_vel(data[4], data[5], data[6])
self.atoms.append(ai)
f.close()
