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forward and reverse orders #163
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Related to #153? Comments @SylvainPlessis |
Not sure if this helps, but right now reverse rates look good. It's just On Friday, August 21, 2015, Paul T. Bauman notifications@github.com wrote:
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I don't think the Chemkin parser checks for FORD or RORD in the file Varis On Fri, Aug 21, 2015 at 4:15 PM, Rebecca Morrison notifications@github.com
Varis Carey |
I see. What about in xml? |
Thanks @variscarey. I'm working on introducing CPPUnit into Antioch for testing to help us start dropping in coverage (and subsequent Antioch code, if needed, hooray test-driven development). I have in mind targeting ChemKin parsing (not just kinetics, thermo as well). |
@beanSnippet For my edification, can you please describe what you expect |
Say you have the reaction
where FORD stands for Forward Order and RORD for Reverse Order. |
I don't think the xml parser allows non-default FORD & RORD specification(I I think this is a useful feature, especially when trying to model reduced Varis Varis On Mon, Aug 24, 2015 at 9:53 AM, Rebecca Morrison notifications@github.com
Varis Carey |
Okay, got it. And yes, I've only come across this feature in seriously reduced models, but it would be a nice feature to have. I will need decimal orders, so I'll go ahead and implement the necessary stuff apart from Antioch for now. The reaction set is fairly small, so this isn't a huge problem at the moment. Thanks for the quick clarifications. |
Antioch indeed doesn't have that feature. We are in the elementary process approximation (even for duplicate, three body, etc.), see 2.2.1 in documentation for a little bit more details. Also, as @variscarey said, the stoichiometric coefficients are Adding explicit orders of reaction should not be complicated, that would be a |
For my case, I have fractional orders for some reactants and products. If I hacked the code to remove the int static cast (is it there for a non-performance reason?) and maybe avoid going through the parser to get the order values to Also, will using orders instead of stoichiometric coefficients for some species affect the way the backward rate is computed from thermo? |
If you hack the code:
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That's what I figured after looking a little deeper. I decided to write my own function to compute backwards rates instead of hacking Antioch to change orders. |
@SylvainPlessis Please confirm #172/#181 fixed this and go ahead and close, please. |
Hi everyone, I know this response is like eons in Antioch time, sorry! I just ran a little test using xml file and it looks good so far. There is an xml file ( |
I have a chemkin reaction input file with one reaction to test forward and reverse orders. Right now, including the final two lines (or any variation with different orders) makes no difference in the output. Are these currently recognized by Antioch?
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