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Adapting kinetics for with multiple transition states #323

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Commits on Feb 3, 2015

  1. Find multiple transition states for reactions that match >1 reaction …

    …templates.
    
    Preliminary fix for #142
    
    Instead of calculating degeneracies first, find reaction templates after
    generating reactions, then combine degenerate reactions only if reaction
    templates match. These isomorphic reactions remain separate
    (unlike in RMG-Java) in case someday we want to calculate the separate
    transition states.  The reactions are added to the core and printed
    to chemkin as duplicates.
    
    Issues still remaining:
    - How to identify the correct reverse reaction when having multiple TS's.
     My solution is to match the correct reaction pairs- but this only works in
    the case of a bimolecular A+B=C+D reaction.  If the reaction is unimolecular,
    the reaction pairs will be the same and the correct path cannot be distinguished.
    - If kinetics are identical, they should be combined through degeneracy, in this
    commit they remain as duplicates.
    connie committed Feb 3, 2015
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  3. Do not add reverse reaction if it already exists.

    If forward reaction has the same template, then do not include it; if not, then
    we have found an additional transition state and the reaction should be included.
    Do not include any reverse reactions if the family has its own reverse otherwise
    we are including kinetics for more than one direction.
    connie committed Feb 3, 2015
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Commits on Feb 5, 2015

  1. Use one of the matching reverse reactions. It is currently difficult …

    …to figure out
    
    which reverse reaction (if there are multiple transition states) matches the forward reaction.
    
    This is the best I can do for now.  Maybe if there is a way to look at the mappings
    of the labeled atoms this can be done better.  Already we are accounting for multiple TS's
    in the forward direction, so that is already better than before.
    connie committed Feb 5, 2015
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