dbirch997 / cantera

Automatically exported from code.google.com/p/cantera
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ck2cti fails to parse reactions involving charged species #182

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
What steps will reproduce the problem?
1. ck2cti --input=sample.inp

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

Error reading reaction entry starting on line 8:
ERROR: Unable to parse 'sample.inp' near line 9:
cantera.ck2cti.InputParseError: Unexpected species "CHO" in reaction expression 
"CHO++E-".

What version of the product are you using? On what operating system?
2.1 r2568, Ubuntu 12.04

Please provide any additional information below.
Previous ck2cti (2.0.2) was ok with ionized species.

Original issue reported on code.google.com by bjlee....@gmail.com on 24 Oct 2013 at 10:04

Attachments:

GoogleCodeExporter commented 9 years ago

Original comment by yarmond on 25 Oct 2013 at 2:21

GoogleCodeExporter commented 9 years ago
Fixed by r2586.

Original comment by yarmond on 6 Dec 2013 at 11:20

GoogleCodeExporter commented 9 years ago
Dear Ray,
The fix of r2586 works in general, but I found an exceptional case:
For a reaction written as "CH2*+H2=CH3+H", which is one of the reaction in 
USC-Mech, ck2cti converts this reaction to CH2* + H2 = CH3+ + H. (This happens 
when CH3+ also exists in the species entry.)

Original comment by bjlee....@gmail.com on 16 Dec 2013 at 12:19

GoogleCodeExporter commented 9 years ago
Do you have a link to the mechanism? The "USC-Mech" I normally think of 
(http://ignis.usc.edu/Mechanisms/USC-Mech%20II/USC_Mech%20II.htm) doesn't 
contain any of these species. I'd like the full mechanism to work with to make 
sure ck2cti at least handling all the cases that appear in it.

Original comment by yarmond on 16 Dec 2013 at 2:58

GoogleCodeExporter commented 9 years ago
Please find attached sample input and parsed cti's from old/new ck2cti. I hope 
this example makes the case apparent. The difference is shown in Reaction 2. 
Thanks

Original comment by bjlee....@gmail.com on 18 Dec 2013 at 1:03

Attachments:

GoogleCodeExporter commented 9 years ago
Yes, I understand the circumstances under which this error will occur. What I 
would like is to see the full reaction mechanism so I can test whatever 
solution I come up with, rather than playing whack-a-mole to fix each 
individual case.

Original comment by yarmond on 18 Dec 2013 at 7:08

GoogleCodeExporter commented 9 years ago
Please confirm that this issue is fixed by r2701.

Original comment by yarmond on 24 Jan 2014 at 8:49

GoogleCodeExporter commented 9 years ago

Original comment by yarmond on 5 Feb 2014 at 6:06