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Unmarked duplicate reactions from different PDep Networks #83

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rwest opened this issue Jun 19, 2012 · 1 comment
Closed

Unmarked duplicate reactions from different PDep Networks #83

rwest opened this issue Jun 19, 2012 · 1 comment

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@rwest
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rwest commented Jun 19, 2012

One is irreversible, one is reversible. I'm not sure if/why they should both show up..

! CH2O(14) + HO2(20) -> C(O[O])O(173)
! Reaction index: Chemkin #1110; RMG #3792
! PDep reaction: Network #580
! Flux pairs: CH2O(14), CH3O3(173); HO2(20), CH3O3(173)
CH2O(14)+HO2(20)(+M)=>CH3O3(173)(+M)                1.000e+00 0.000     0.000    
    TCHEB/ 290.000   3500.000 /
    PCHEB/ 0.020     98.692   /
    CHEB/ 6 4/
    CHEB/ 9.479e+00    7.113e-01    -1.285e-01   1.561e-02   /
    CHEB/ -7.013e-01   8.318e-01    -2.205e-02   -3.392e-02  /
    CHEB/ -5.172e-01   2.812e-01    6.708e-02    -1.549e-02  /
    CHEB/ -2.584e-01   1.680e-02    4.601e-02    9.021e-03   /
    CHEB/ -1.497e-01   -4.560e-02   1.082e-02    1.172e-02   /
    CHEB/ -5.548e-02   -2.985e-02   -3.951e-03   4.134e-03   /

! CH2O(14) + HO2(20) <=> C(O[O])O(173)
! Reaction index: Chemkin #1111; RMG #4933
! PDep reaction: Network #579
! Flux pairs: CH2O(14), CH3O3(173); HO2(20), CH3O3(173)
CH2O(14)+HO2(20)(+M)=CH3O3(173)(+M)                 1.000e+00 0.000     0.000    
    TCHEB/ 290.000   3500.000 /
    PCHEB/ 0.020     98.692   /
    CHEB/ 6 4/
    CHEB/ 9.485e+00    7.209e-01    -1.336e-01   1.708e-02   /
    CHEB/ -7.437e-01   8.297e-01    -2.104e-02   -3.472e-02  /
    CHEB/ -4.289e-01   2.632e-01    7.535e-02    -1.762e-02  /
    CHEB/ -3.236e-01   2.418e-02    4.189e-02    1.006e-02   /
    CHEB/ -1.214e-01   -4.005e-02   8.663e-03    1.155e-02   /
    CHEB/ -7.908e-02   -3.008e-02   -4.251e-03   4.333e-03   /

But if someone convinces me that they should both show up, they should probably at least be marked as DUPLICATE.
(Or at least the "compare models" tool at rmg.mit.edu thinks so)

The networks are at https://gist.github.com/2956360

edit: see also #64

@connie
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connie commented Jan 30, 2015

They actually have the marked DUPLICATE tags now. And they are both added because they come from different networks.

@connie connie closed this as completed Jan 30, 2015
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