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RMG can't handle overall reactions with four products #286

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jwallen opened this issue Apr 17, 2013 · 1 comment
Open

RMG can't handle overall reactions with four products #286

jwallen opened this issue Apr 17, 2013 · 1 comment

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@jwallen
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jwallen commented Apr 17, 2013

This occurs in some published mechanisms, e.g. USC-II, which have reactions like

C6H4O2 + O -> 2CO + C2H2 + CH2CO

Clearly this is an overall reaction, not an elementary reaction. In order to use these published mechanisms with RMG, we would need to add support for reactions with four products.

@jwallen
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jwallen commented Apr 17, 2013

Marileen and I have managed to get RMG to accept reactions of the form A + B + C -> W + X + Y + Z, at least with DASSL. However, I have not done DASPK yet, and I suspect that this commit breaks it. Since DASPK is not used much, I'm inclined to go ahead and push to master anyway, but if anyone would rather DASPK work, I can either leave this on a branch or make an attempt to fix DASPK.

Unfortunately, nothing I've done has changed the degree to which the maximum number of reactant or product species is hardcoded.

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