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ck2cti mechanism reader incompatible with how chemkin's TRAN application reads in transport parameters #107

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
Sometimes in chemkin formatted transport database files (i.e. tran.dat), more 
than one set of transport parameters are given for the same species. In these 
cases, the chemkin TRANS application chooses the FIRST data set and ignores 
other entires. However, cantera's ck2cti chooses the LAST data set in this case 
when converting the mechanism to cti format.

What is the expected output? What do you see instead?

Therefore, the cti file generated by ck2cti could potentially have different 
transport parameters than those assigned in a chemkin calculation.

What version of the product are you using? On what operating system?

All versions.

Please provide any additional information below.

I wouldn't necessarily classify this as a defect in cantera. The source of the 
problem is in the way that some chemical mechanisms are authored. 
Unfortunately, the way that the chemkin database is generated and interpreted 
by chemkin allows these authors to get away with sloppy mechanisms. And, since 
chemkin is the default, it seems that we cantera users are stuck with having to 
deal with this.

Original issue reported on code.google.com by watso...@gmail.com on 19 Aug 2012 at 12:33

GoogleCodeExporter commented 9 years ago 
r1816 adds a check in ck2cti.py so that duplicate transport data is flagged as 
an error. I think this is preferable to silently picking one of the two sets of 
parameters arbitrarily.

Original comment by yarmond on 29 Aug 2012 at 6:33