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#!/usr/bin/python
# Copyright 2006 Nanorex, Inc. See LICENSE file for details.
# usage:
#
# mergemmpxyz.py file.mmp file.xyz > merged.mmp
#
import sys
import re
if len(sys.argv) != 3:
print >>sys.stderr, "usage: mergemmpxyz.py file.mmp file.xyz > merged.mmp"
sys.exit(1)
atomLinePattern = re.compile(r"^(atom.*\(.*\).*\().*(\).*)$")
xyzLinePattern = re.compile(r"^\S+\s+([-.0-9]+)\s+([-.0-9]+)\s+([-.0-9]+)\s*$")
mmpInputFileName = sys.argv[1]
xyzInputFileName = sys.argv[2]
mmpInputFile = file(mmpInputFileName, "r")
xyzInputFile = file(xyzInputFileName, "r")
# skip the first two lines of xyz file
xyzInput = xyzInputFile.readline() # number of atoms
xyzInput = xyzInputFile.readline() # RMS=0.12345
mmpInput = mmpInputFile.readline()
while mmpInput:
mmpInput = mmpInput[:-1] # strip trailing newline
m = atomLinePattern.match(mmpInput)
if m:
xyzInput = xyzInputFile.readline()
if xyzInput:
m2 = xyzLinePattern.match(xyzInput)
if m2:
x = int(float(m2.group(1)) * 1000.0)
y = int(float(m2.group(2)) * 1000.0)
z = int(float(m2.group(3)) * 1000.0)
mmpInput = "%s%d, %d, %d%s" % (m.group(1), x, y, z, m.group(2))
else:
print >>stderr, "xyz format error: " + xyzInput,
sys.exit(1)
else:
print >>stderr, "not enough lines in xyz file"
sys.exit(1)
print mmpInput
mmpInput = mmpInputFile.readline()
mmpInputFile.close()
xyzInputFile.close()
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