Chemkin files with weird names break PDep reactions. #460
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Reactions of the type A (+B) <=> C (+B) ought to work, as long as they are provided a pressure-dependent rate expression. This commit adds three examples to the test file. The first works OK, the second two cause problems. (For what it's worth, this currently crashes the official chemkin. Or at least the parentheses do; I've not tested the plus. Ansys have created a defect record and say they will fix the issue.)
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@alongd reports that Ansys / Reaction Design claim to have fixed the parenthesis issue in Chemkin and the fix will be included in the upcoming Chemkin release. (Case Number: 23852, fix: DE153361) |
This changes the order in which tokens are identified to be strictly descending in length, so that third bodies are identified correctly even when the third body expression could potentially be interpreted as containing a standalone species name.
Replace the heuristic used to remove the third body terms from the reactant and product lists to handle species names that include parentheses.
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When I first saw the title of this, I thought there was a processing problem based on the filename, and was really confused. But this looks like just another issue caused by the fact that the Chemkin format doesn't have (and may not be able to have) a clearly defined grammar. In any case, I think this issue should be fixed now. |
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Awesome. Thanks Ray. Yes, I can see the confusion with my issue title. |
Codecov Report
@@ Coverage Diff @@
## master #460 +/- ##
==========================================
+ Coverage 58.23% 58.25% +0.01%
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Files 386 386
Lines 42310 42355 +45
Branches 7252 7267 +15
==========================================
+ Hits 24640 24672 +32
Misses 15488 15488
- Partials 2182 2195 +13
Continue to review full report at Codecov.
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The first commit in this PR just contains a failing unit test case.
I have not figured out the solution, but thought this would perhaps be more helpful than just opening an issue. Please feel free to add a fix rather than waiting for me to finish the PR :-)
Reactions of the type
A (+B) <=> C (+B)
ought to work, as long as they are provided a pressure-dependent rate
expression. This commit adds three examples to the test file for
pathological species names. The first works OK (third body is called "
plus"), the second two cause problems (third body is "(Parens)" or "plus+")(For what it's worth, this currently crashes the official chemkin.
Or at least the parentheses do; I've not tested the plus.
Ansys have created a defect record and say they will fix the issue.)