cti-file from chemkin for all species?

[h-h....@arcor.de]

Hello,

in the directory data I found the files nasa_gas.cti and nasa_condensed.cti. Now I would like to create a similar cti-file with the therm.dat of A. Burcat (Technion). The contents of the input-file (heating.inp) is:

ELEMENTS
O  H  C  N  Ar He Ne Kr Xe F Cl S
END
SPECIES
"ALL"
END
!THERMO
! Insert therm_tst.dat
!END

The program ctick2 is interpreting the keyword "ALL" as a species, which does not exist. Have anyone a solution for my problem?

Kind regards,
Hans-Herbert.

[Santosh Shanbhogue]

Hi HH,

If you have Burcat's thermo file (say it is thermBurcat.dat) and an input file (say it is nasa.inp) you should be able to pass these arguments to ck2cti without the need to cut/paste...

By the way, there is a provision for 

THERMO ALL

but not for 

SPECIES
"ALL"
END

Best of luck,

Santosh

[h-h....@arcor.de]

Hello Santosh,

please give me more information. I have two files, one as Burcat.inp with the words elemnts and species, the other file (therm.dat) with the thermodynmic data (polynoms). I write for the translation from chemkin to cti (Cantera) ck2cti -i Burcat.inp -t therm.dat. What I have to write under the field "species" in the file Burcat.inp?

[Santosh Shanbhogue]

Hello HH,

I assume you are doing one of the four things:

-- You just want to convert Burcat's thermo data to a cti file and you don't have any chemical reactions

In this case, use ck2cti this way:

ck2cti --therm=burcat.dat

-- You have Burcat's thermo.dat file and a separate file with chemical reactions

In this case, use ck2cti this way:

ck2cti --input=chem.inp --therm=burcat.dat

-- You have Burcat's thermo.dat file and a separate file with chemical reactions but for some reason would like to cut and paste into a single file and use ck2cti. 

In this case, your thermo data should be just below your species data. For such cases, CHEMKIN has the format:

THERMO ALL

...

END

that should be used for the preprocessor to ignore the need to refer to a separate themo database. But ck2cti will still read the data. If you use this integrated file (kinetics + thermo) then either do not use the flag

--therm=burcat.dat

or use

--therm=burcat.dat --permissive

-- You have Burcat's thermo.dat file and a separate kinetics file, and for some very strange reason do not have species entries. In this case, you will have to manually fill in the species which participate in the reactions

Regards

Santosh

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[h-h....@arcor.de]

Hello Santosh,
thank you very much for your detailed answer. My case is the first. I will only convert the therm_tst.dat file from Burcat to the cti format.
I have only the file ck2cti.exe from version 1.7 (Cantera). I have tested this statement in DOS (without a header file=Burcat.inp with the declaration of elements and species): ck2cti -t therm_tst.dat
The error message is:
CKReader version 1.0
http://www.cantera.org
Tue Dec 20 20:29:12 2016
        input file:                       chem.inp
  species database:                  therm_tst.dat
***************  Warning  ***************
     mechanism validation disabled
*****************************************
debugging disabled.
no elements found.
reading elements...
read 0 elements.
errors were encountered.

For me is the error message clear. The program needs a declaration of the elments and species.
Perhaps I must use a newer version of ck2cti.exe. But where can I find this program in Cantera version 2.2.1?

Kind regards,
Hans-Herbert

Am Dienstag, 20. Dezember 2016 12:07:15 UTC+1 schrieb h-h....@arcor.de:

[Santosh Shanbhogue]

Oh wov. That's a really old version of Cantera. 

I would discourage using just the ck2cti.exe tool from a more recent version of cantera, because it will most likely fail, if not crash

I think the issue you are having is that the old version will not allow you to build a cti just with a thermo file, I think. I tested mine with Cantera 2.3.0b1 (the dev version) and for this version, ck2cti will just build a thermo cti file

You can get this version from here: https://github.com/Cantera/cantera/releases

Regards

Santosh

[h-h....@arcor.de]

Hello Santosh,
thank you very very much for your prompt answer. I have installed Cantera 2.2.1 on Python 3.3. The file ck2cti.py is in the directory c:\Python33\Lib\site-packages\cantera. But I don't know, how to call this program in the way ck2cti --input=Burcat.inp --thermo=therm.dat. My problem has now nothing to do with Cantera. My problem is the handling of Python.
Kind regards

Hans-Herbert

Am Dienstag, 20. Dezember 2016 12:07:15 UTC+1 schrieb h-h....@arcor.de:

[Santosh Shanbhogue]

Hi HH,

Click on Start, then Run. Type cmd and press enter (Or if you are in Windows 10, you will have to type cmd in the "Ask me anything" bar)

You should get a black DOS "shell". Now navigate to the folder where your input files are stored and execute:

ck2cti --therm=burcat.dat

You will not need a mechanism file, since you just want to thermodynamic data in a cti format

Regards

Santosh

[h-h....@arcor.de]

Hell Santosh,
excuse me if I am writing again. I am very sorry. The procedure with the DOS-Shell is clear for me. But normaly only the execution of an EXE-file is in DOS right and not a python PY-file. Nevertheless I got the error message that ck2cti is unkown. Is there anything wrong with my paths or the environmental variables?
Kind regards, Hans-Herbert

Am Dienstag, 20. Dezember 2016 12:07:15 UTC+1 schrieb h-h....@arcor.de:

[Santosh Shanbhogue]

Hans-Herbert,

I can't follow what you are trying to say. If you have a DOS prompt with a blinking cursor awaiting your input, you should be able to execute :

c:\temp>ck2cti.exe --thermo=burcat.dat

Assuming burcat.dat is in the temp directory

and things should automatically work. If you get a file not found error related to ck2cti, it means your cantera installation was not performed according to instructions (most likely a path problem). Please open a new thread and someone with more expertise in Windows will be able to help you with it.

Best of luck,

Santosh

--

[Ray Speth]

Hans-Herbert,

If you have the Python executable on your path (e.g. running ‘python’ from the command prompt launches the Python interpreter) then you can run ck2cti like this:

python -m cantera.ck2cti --thermo=somefile.txt

Regards,
Ray

[h-h....@arcor.de]

Hello Ray,
thank you very much for your help. The program ck2cti.py is running.

Kind regards, Hans-Herbert

Am Dienstag, 20. Dezember 2016 12:07:15 UTC+1 schrieb h-h....@arcor.de: