| 30 |
|
""" |
| 31 |
|
|
| 32 |
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__author__ = "Dan Gezelter (gezelter@nd.edu)" |
| 33 |
< |
__version__ = "$Revision: 1.1 $" |
| 34 |
< |
__date__ = "$Date: 2008-01-23 21:22:18 $" |
| 33 |
> |
__version__ = "$Revision: 1.2 $" |
| 34 |
> |
__date__ = "$Date: 2009-11-25 20:01:59 $" |
| 35 |
|
|
| 36 |
|
__copyright__ = "Copyright (c) 2007 by the University of Notre Dame" |
| 37 |
< |
__license__ = "OOPSE" |
| 37 |
> |
__license__ = "OpenMD" |
| 38 |
|
|
| 39 |
|
import sys |
| 40 |
|
import getopt |
| 83 |
|
time.append(float(L[0])) |
| 84 |
|
temperature.append(float(L[4])) |
| 85 |
|
# |
| 86 |
< |
# OOPSE prints out pressure in units of atm. |
| 86 |
> |
# OpenMD prints out pressure in units of atm. |
| 87 |
|
# |
| 88 |
|
pressure.append(float(L[5])) |
| 89 |
|
volume.append(float(L[6])) |
| 91 |
|
if doShear: |
| 92 |
|
if (len(L) > 16): |
| 93 |
|
# |
| 94 |
< |
# OOPSE prints out the pressure tensor in units of amu*fs^-2*Ang^-1 |
| 94 |
> |
# OpenMD prints out the pressure tensor in units of amu*fs^-2*Ang^-1 |
| 95 |
|
# |
| 96 |
|
Pxx.append(float(L[8])) |
| 97 |
|
Pyy.append(float(L[12])) |
| 110 |
|
print "pressure tensor in columns 9-17 of the .stat file" |
| 111 |
|
print |
| 112 |
|
print "You may need to set the statFileFormat string" |
| 113 |
< |
print "explicitly in your .md file when running OOPSE." |
| 114 |
< |
print "Consult the OOPSE documentation for more details." |
| 113 |
> |
print "explicitly in your .md file when running OpenMD." |
| 114 |
> |
print "Consult the OpenMD documentation for more details." |
| 115 |
|
sys.exit() |
| 116 |
|
|
| 117 |
|
line = statFile.readline() |
