checklog.py
756c87c7d907lammm-devel

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)