#1. Read.
import sys
if __name__ == '__main__':
from time import time
# filename = 'CONTCAR'
t0 = time()
filename = sys.argv[1]
## Lines for JH in SK hynix (180326)
unitcell, compound, position = jh.r_cryst_vasp(filename)
aver = 0
i = 0
for a in position:
aver += a[3]
i += 1
# print aver/float(i)
new_position = jh.pst_poscar_move(position, 0.0, 0.0, aver / float(i))
# if len(new_position[0]) == 7:
select = True
# else:
# select = False
jh.w_poscar(position,
compound=compound,
filename='new.vasp',
unitcell=unitcell,
Selective=select)
t1 = time()
__version__ = "1.0"
############################################################
print """[CODE] run this commend with target POSCAR file name and distance which you want:
[CODE] for example: python /team/ptcad/jhlee/b_codework/py_move-poscar/move_poscar.py POSCAR 1 1 1
[CODE] means: moving atoms in given POSCAR 1 Angstrom in x-axis and 1 A in y-axis and 1 A z-axis
[CODE] for the direction, please check after test this code.
"""
if __name__ == '__main__':
from time import time
t0 = time()
filename = sys.argv[1]
unitcell, compound, position = jh.r_cryst_vasp(filename)
new_position = jh.pst_poscar_move(position, float(sys.argv[2]), \
float(sys.argv[3]),float(sys.argv[4]))
if len(new_position[0]) == 7:
select = True
else:
select = False
jh.w_poscar(position,
compound=compound,
filename='new.vasp',
unitcell=unitcell,
Selective=select)
t1 = time()