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add combine-qti

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arcan1s
2014-06-13 16:26:24 +04:00
parent f27efd5325
commit e1badd963f
2 changed files with 110 additions and 6 deletions
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12
get_dipole/get-dipole.py
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@ -5,8 +5,8 @@ import argparse, math
def get_aver_dipole(dipole):
"""function to get average dipole moment"""
aver_dipole = math.sqrt((dipole[0] * dipole[0] +
dipole[1] * dipole[1] +
aver_dipole = math.sqrt((dipole[0] * dipole[0] +
dipole[1] * dipole[1] +
dipole[2] * dipole[2]))
aver_dipole = round(aver_dipole, 4)
return aver_dipole
@ -56,15 +56,15 @@ if __name__ == "__main__":
parser.add_argument('-v', '--vector', dest = 'vector',
help = 'Return vector', action = 'store_true', default = False)
args = parser.parse_args()
if ((not args.input) or (not args.coord)):
print "Input files are not set"
exit
exit()
charges = get_charges(args.input)
coords = get_coordinates(args.coord)
if (args.vector):
print get_dipole(charges, coords)
else:
print get_aver_dipole(get_dipole(charges, coords))