convert cti to inp files (not an error)

Niemeyer-Research-Group / pyMARS

Python-based (chemical kinetic) Model Automatic Reduction Software

https://niemeyer-research-group.github.io/pyMARS/

MIT License

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convert cti to inp files (not an error) #70

Open shenghuiqin opened 5 years ago

shenghuiqin commented 5 years ago

Hi there, I use your pymras to convert cti file to inp file, then input the inp file in chemkin to do simulation. when doing pre-processing in Chemkin, I got an error about Arrhenius parameter, this is the converted inp file, need to notice, there is no space on the red marked and pointed reaction, and this is the Chemkin error log: so I don't know whether it is my fault during generating cti, or you may or could give more space between reaction and Arrhenius parameters in your converting cti to inp script.

kyleniemeyer commented 5 years ago

Hi @shenghuiqin, can you share both the original CTI file and the generated Chemkin file?

shenghuiqin commented 5 years ago

reduced_338.zip eg, line 4688 on inp file, you can see the connected reaction species and A-factor thank you for your time.

tsikes commented 4 years ago

Hi @kyleniemeyer, I believe that my version of soln2ck will not have this problem. I did quite a bit of reformatting the output file to eliminate such issues and make it more legible. I cannot remember if I altered the inputs into the main write function. There is also the additional functionality of adding notes back into the output chemkin-style mechanism.

My soln2ck