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""" |
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__author__ = "Dan Gezelter (gezelter@nd.edu)" |
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< |
__version__ = "$Revision: 1.4 $" |
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< |
__date__ = "$Date: 2009-10-22 19:12:14 $" |
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> |
__version__ = "$Revision: 1.5 $" |
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> |
__date__ = "$Date: 2009-11-25 20:01:59 $" |
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__copyright__ = "Copyright (c) 2009 by the University of Notre Dame" |
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< |
__license__ = "OOPSE" |
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> |
__license__ = "OpenMD" |
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|
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import sys |
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import getopt |
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|
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def readFile(mdFileName): |
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mdFile = open(mdFileName, 'r') |
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< |
# Find OOPSE version info first |
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> |
# Find OpenMD version info first |
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line = mdFile.readline() |
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while 1: |
| 58 |
< |
if '<OOPSE version=' in line: |
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< |
OOPSEversion = line |
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> |
if '<OOPSE version=' in line or '<OpenMD version=' in line: |
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> |
OpenMDversion = line |
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break |
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line = mdFile.readline() |
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|
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def writeFile(outputFileName,repeatX,repeatY,repeatZ): |
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outputFile = open(outputFileName, 'w') |
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|
| 156 |
< |
outputFile.write("<OOPSE version=4>\n"); |
| 156 |
> |
outputFile.write("<OpenMD version=1>\n"); |
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|
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print "writing MetaData" |
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for metaline in metaData: |
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deco = [ (index, i) for i, index in enumerate(indices) ] |
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deco.sort() |
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whichSD = 0 |
| 190 |
< |
for index in range(len(deco)): |
| 191 |
< |
(index,i) = deco[index] |
| 192 |
< |
print i |
| 193 |
< |
for ii in range(repeatX): |
| 194 |
< |
for jj in range(repeatY): |
| 195 |
< |
for kk in range(repeatZ): |
| 190 |
> |
for ii in range(repeatX): |
| 191 |
> |
for jj in range(repeatY): |
| 192 |
> |
for kk in range(repeatZ): |
| 193 |
> |
for index in range(len(deco)): |
| 194 |
> |
(index,i) = deco[index] |
| 195 |
> |
print i |
| 196 |
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myP = [] |
| 197 |
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myP.append(p[i][0] + ii*Hmat[0][0] + jj*Hmat[1][0] + kk*Hmat[2][0]) |
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myP.append(p[i][1] + ii*Hmat[0][1] + jj*Hmat[1][1] + kk*Hmat[2][1]) |
| 206 |
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|
| 207 |
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outputFile.write(" </StuntDoubles>\n") |
| 208 |
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outputFile.write(" </Snapshot>\n") |
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< |
outputFile.write("</OOPSE>\n") |
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> |
outputFile.write("</OpenMD>\n") |
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outputFile.close() |
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|
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def roundMe(x): |
