def __init__(self, poscar='POSCAR'):
if type(poscar) is str:
try:
poscar_lines = Cabinet.read_file(poscar)
except IOError:
print("error: vaspy.Poscar could not "
"find '{0}' file !!!".format(poscar))
exit()
elif type(poscar) is list:
poscar_lines = poscar
elif poscar is None:
print("POSCAR was not read !!! (Template POSCAR is loaded !!!)")
poscar = os.path.join(MODULE_DIR,
'../sorce/originalsVASP', 'poscar')
poscar_lines = Cabinet.read_file(poscar)
self.poscar_title = poscar_lines[0]
self.cell_scale = float(poscar_lines[1])
self.cell_lattices = Cabinet.conv_lines2array(poscar_lines[2:5])
# self.cell_latticesはarrayとして読み込む
if poscar_lines[5].split()[0].isdigit(): # vasp4
self.elements = None
self.num_atoms = [int(x) for x in poscar_lines[5].split()]
i = sum(self.num_atoms)
self.cell_sites = Cabinet.conv_lines2array(poscar_lines[7:7+i])
self.vasp_version = 4
else:
self.elements = poscar_lines[5].split() # vasp5
self.num_atoms = [int(x) for x in poscar_lines[6].split()]
i = sum(self.num_atoms)
self.cell_sites = Cabinet.conv_lines2array(poscar_lines[8:8+i])
self.vasp_version = 5
