CK2CTI conversion error.

[Upasana Padhy]

Hello, 

I am trying to convert the files in cmd using "ck2cti --input=tol_mech_Metcalfe.inp --thermo=tol_therm_Metcalfe.dat --transport=tol_tran_Metcalfe.dat".

Many parse errors were encountered which I have debugged and changed in mechanism files.

However, I am getting parse error:

mo=tol_therm_Metcalfe.dat --transport=tol_tran_Metcalfe.dat
INFO:root:Skipping unexpected species "ch2o2h" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ch3cho2h" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ch3chcho" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ch2chcho" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ch2chco" while reading thermodynamics entry.
Traceback (most recent call last):
  File "C:\Users\Admin\anaconda3\envs\ct-env\Scripts\ck2cti-script.py", line 10, in <module>
    sys.exit(script_entry_point())
  File "C:\Users\Admin\anaconda3\envs\ct-env\lib\site-packages\cantera\ck2cti.py", line 2363, in script_entry_point
    main(sys.argv[1:])
  File "C:\Users\Admin\anaconda3\envs\ct-env\lib\site-packages\cantera\ck2cti.py", line 2334, in main
    surfaces = Parser.convertMech(inputFile, thermoFile, transportFile,
  File "C:\Users\Admin\anaconda3\envs\ct-env\lib\site-packages\cantera\ck2cti.py", line 2275, in convertMech
    surface_names = parser.writeCTI(name=phaseName, outName=outName)
  File "C:\Users\Admin\anaconda3\envs\ct-env\lib\site-packages\cantera\ck2cti.py", line 2079, in writeCTI
    speciesNames = self.getSpeciesString(self.speciesList, 21)
  File "C:\Users\Admin\anaconda3\envs\ct-env\lib\site-packages\cantera\ck2cti.py", line 2020, in getSpeciesString
    raise InputParseError('No thermo data found for species: {0!r}'.format(s.label))
cantera.ck2cti.InputParseError: No thermo data found for species: 'c14h14'.

I have checked all three files attached herewith and c14h14 is there in all the files.

I don't understand how to resolve it.

Any help could be highly appreciated.

Thanks,

--Upasana

[Ray Speth]

Hi Upasana,

The thermo entries for c14h14 and all following species are incorrectly formatted. The four lines forming a thermo entry must have the numbers 1, 2, 3, 4 in the 80th column according to the format definition. Also, the preceding entry (before the commented out ones) for c4h7 is missing its last data line.

Regards,
Ray

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