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#!/usr/bin/python
"""This script merges an MMP file with an XYZ file, by replacing the
MMP file's atom positions with the positions from the XYZ file,
producing a new MMP file with the XYZ positions. The merged MMP file
is written to standard output.
Usage:
xyzmerge.py input1.mmp input2.xyz > output.mmp
$Id$
"""
__author__ = "Will"
import sys
from MmpFile import MmpFile
from XyzFile import XyzFile
try:
mmpInputFile = sys.argv[1]
xyzInputFile = sys.argv[2]
xyz = XyzFile()
xyz.read(xyzInputFile)
mmp = MmpFile()
mmp.read(mmpInputFile)
assert len(xyz) != 0
assert len(xyz) == len(mmp)
for i in range(len(xyz)):
xa = xyz.atoms[i]
ma = mmp.atoms[i]
assert xa.elem == ma.elem
ma.x, ma.y, ma.z = xa.x, xa.y, xa.z
mmp.write()
except Exception, e:
if e:
sys.stderr.write(sys.argv[0] + ": " + e.args[0] + "\n\n")
sys.stderr.write(__doc__)
sys.exit(1)
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