ck2cti.py now checks for undefined elements
This commit is contained in:
Ray Speth
parent
d3218d4dfa
commit
5c041b51cf
2 changed files with 95 additions and 2 deletions
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@ -32,7 +32,7 @@ Cantera input files (CTI).
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import logging
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import types
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import os.path
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import numpy as np
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################################################################################
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@ -1374,6 +1374,12 @@ def writeCTI(elements,
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elementsFromSpecies.update(s.composition)
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speciesNameLength = max(speciesNameLength, len(s.label))
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# validate list of elements
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missingElements = elementsFromSpecies - set(elements)
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if missingElements:
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raise InputParseError('Undefined elements: ' + str(missingElements))
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speciesNames = ['']
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for i,s in enumerate(species):
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if i and not i % 5:
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@ -1472,7 +1478,6 @@ def convertMech(inputFile, thermoFile=None,
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if __name__ == '__main__':
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import getopt
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import sys
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import os.path
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longOptions = ['input=', 'thermo=', 'transport=', 'id=', 'output=',
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'help', 'debug']
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88
test/data/h2o2_missingElement.inp
Normal file
88
test/data/h2o2_missingElement.inp
Normal file
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@ -0,0 +1,88 @@
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ELEMENTS
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O AR
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END
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SPECIES
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H2 H O O2 OH H2O HO2 H2O2
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AR
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END
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THERMO ALL
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300.000 1000.000 5000.000
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O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
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2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
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2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
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-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
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O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
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3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
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-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
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-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
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H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
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2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
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2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
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2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
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H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
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3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
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-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
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2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
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OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
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3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
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3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
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-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
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H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
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3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
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-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
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-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
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HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
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4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
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1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
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-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
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H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
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4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
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-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
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-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
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AR 120186AR 1 G 300.000 5000.000 1000.000 1
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0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
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-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
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0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
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END
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REACTIONS
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2O+M<=>O2+M 1.200E+17 -1.000 .00
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H2/ 2.40/ H2O/15.40/ AR/ .83/
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O+H+M<=>OH+M 5.000E+17 -1.000 .00
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H2/2.00/ H2O/6.00/ AR/ .70/
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O+H2<=>H+OH 3.870E+04 2.700 6260.00
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O+HO2<=>OH+O2 2.000E+13 .000 .00
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O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
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H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
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H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
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H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
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H+O2<=>O+OH 2.650E+16 -.6707 17041.00
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2H+M<=>H2+M 1.000E+18 -1.000 .00
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H2/ .00/ H2O/ .00/ AR/ .63/
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2H+H2<=>2H2 9.000E+16 -.600 .00
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2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
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H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
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H2/ .73/ H2O/3.65/ AR/ .38/
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H+HO2<=>O+H2O 3.970E+12 .000 671.00
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H+HO2<=>O2+H2 4.480E+13 .000 1068.00
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H+HO2<=>2OH 0.840E+14 .000 635.00
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H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
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H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
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OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
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2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
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LOW / 2.300E+18 -.900 -1700.00/
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TROE/ .7346 94.00 1756.00 5182.00 /
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H2/2.00/ H2O/6.00/ AR/ .70/
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2OH<=>O+H2O 3.570E+04 2.400 -2110.00
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OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
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DUPLICATE
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OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
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DUPLICATE
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OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
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DUPLICATE
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2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
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DUPLICATE
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2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
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DUPLICATE
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OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
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DUPLICATE
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END
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