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checklog.py
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Wed, Apr 30, 23:54

checklog.py
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#!/usr/bin/env python
# check for inconsistent thermodata (energy/pressure)
# second line of the first run has to match first line
# each of the second and third. second line of second
# and third run have to match as well.
# Example output:
#############################################################################
#Step Temp E_pair E_mol TotEng Press
# 0 0 0 0.040304848 0.040304848 183.537503
# 1 0.22393239 0 0.036893575 0.040231075 175.827611
#--
#Step Temp E_pair E_mol TotEng Press
# 0 0.22393239 0 0.036893575 0.040231075 175.827611
# 1 0.81991975 0 0.027814603 0.040034728 153.287062
#--
#Step Temp E_pair E_mol TotEng Press
# 1 0.22393239 0 0.036893575 0.040231075 175.827611
# 2 0.81991975 0 0.027814603 0.040034728 153.287062
#############################################################################
import sys
for j in range(1,len(sys.argv)):
f = sys.argv[j]
fp = open(f,'r')
fp.readline()
fp.readline()
line = fp.readline()
col1 = line.split()
fp.readline()
fp.readline()
line = fp.readline()
col2 = line.split()
line = fp.readline()
col3 = line.split()
fp.readline()
fp.readline()
line = fp.readline()
col4 = line.split()
line = fp.readline()
col5 = line.split()
fp.close()
diff = 0
for i in [1,3,4,5]:
if (col1[i] != col2[i]):
diff = 1
if (col1[i] != col4[i]):
diff = 1
if (col3[i] != col5[i]):
diff = 1
if (diff > 0):
print "Inconsistent thermo data"
exit(1)

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