duplicate reactions wrongly identified as different

[nickvandewiele]

Recently, make eg6 identified the following differences between the benchmark model (RMG-Py v1.0.1 with RMG-database v1.0.2) and RMG-Py v1.0.3 for the edge reactions:

Non-identical kinetics!
tested: C=O(17) + C=O(17) => C1COO1(42)
original:   C=O(17) + C=O(17) => C1COO1(42)
k(1bar)|300K   |400K   |500K   |600K   |800K   |1000K  |1500K  |2000K  
k(T):  | -81.03| -59.91| -47.17| -38.62| -27.86| -21.32| -12.43|  -7.87
k(T):  | -43.29| -31.26| -24.02| -19.17| -13.03|  -9.30|  -4.27|  -1.74
kinetics: 
kinetics: 
Non-identical kinetics!
tested: C=O(17) + C=O(17) => C1COO1(42)
original:   C=O(17) + C=O(17) => C1COO1(42)
k(1bar)|300K   |400K   |500K   |600K   |800K   |1000K  |1500K  |2000K  
k(T):  | -43.29| -31.26| -24.02| -19.17| -13.03|  -9.30|  -4.27|  -1.74
k(T):  | -81.03| -59.91| -47.17| -38.62| -27.86| -21.32| -12.43|  -7.87
kinetics: 
kinetics: 

Looking back at the chemkin model, the two reactions are identified as duplicate reactions:

! Reaction index: Chemkin #96; RMG #152
! PDep reaction: PDepNetwork #25
CH2O(17)+CH2O(17)(+M)=>C1COO1(42)(+M)               1.000e+00 0.000     0.000    
    TCHEB/ 300.000   3000.000 /
    PCHEB/ 0.001     98.692   /
    CHEB/ 6 4/
    CHEB/ -1.543e+01   -1.034e-02   -7.707e-03   -4.698e-03  /
    CHEB/ 2.202e+01    8.282e-03    6.162e-03    3.744e-03   /
    CHEB/ 1.758e-01    2.189e-04    1.716e-04    1.125e-04   /
    CHEB/ 4.127e-02    1.905e-04    1.424e-04    8.714e-05   /
    CHEB/ -4.568e-03   1.202e-04    8.996e-05    5.515e-05   /
    CHEB/ -1.255e-02   6.705e-05    5.020e-05    3.079e-05   /
DUPLICATE

! Reaction index: Chemkin #100; RMG #158
! PDep reaction: PDepNetwork #26
CH2O(17)+CH2O(17)(+M)=>C1COO1(42)(+M)               1.000e+00 0.000     0.000    
    TCHEB/ 300.000   3000.000 /
    PCHEB/ 0.001     98.692   /
    CHEB/ 6 4/
    CHEB/ -3.656e+01   -9.303e-03   -6.942e-03   -4.235e-03  /
    CHEB/ 3.877e+01    6.608e-03    4.921e-03    2.993e-03   /
    CHEB/ 3.886e-01    3.283e-04    2.503e-04    1.577e-04   /
    CHEB/ 1.302e-01    2.733e-04    2.043e-04    1.250e-04   /
    CHEB/ 3.979e-02    1.548e-04    1.159e-04    7.106e-05   /
    CHEB/ 1.223e-02    8.269e-05    6.191e-05    3.796e-05   /
DUPLICATE

Hence, the identified differences are simply the result of switching both reactions, not because of a real discrepancy in the chemistry.

We should improve the way differences are detected, to avoid false positives like this one.