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wacl-york / mcm-web

Code for the MCM web application
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Generic & complex rate definitions are bundled together #305

Open kilicomu opened 2 months ago

kilicomu commented 2 months ago

It looks like the generic and complex rate definitions are treated as being the same thing in some parts of the website, particularly the FACSIMILE export and the text about their inclusion on the export page.

e.g. in this exported isoprene mechanism with both inorganic reactions and 'generic rate coefficients' included:

*;
* Generic Rate Coefficients ;
*;
* Complex reactions ;
*;
K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ;
K298CH3O2 = 3.5D-13 ;
KAPHO2 = 5.2D-13*EXP(980/TEMP) ;
KAPNO = 7.5D-12*EXP(290/TEMP) ;
KCH3O2 = 1.03D-13*EXP(365/TEMP) ;
KDEC = 1.00D+06 ;
KMT05 = 1.44D-13*(1+(M/4.2D+19)) ;
KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ;
KNO3AL = 1.44D-12*EXP(-1862/TEMP) ;
KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ;
KRO2NO = 2.7D-12*EXP(360/TEMP) ;
KRO2NO3 = 2.3D-12 ;
KROPRIM = 2.50D-14*EXP(-300/TEMP) ;
KROSEC = 2.50D-14*EXP(-300/TEMP) ;
FCD = 0.30 ;
KD0 = 1.10D-05*M*EXP(-10100/TEMP) ;
KDI = 1.90D17*EXP(-14100/TEMP) ;
KRD = KD0/KDI ;
NCD = 0.75-1.27*(LOG10(FCD)) ;
FD = 10@(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**(2))) ;
KBPAN = (KD0*KDI)*FD/(KD0+KDI) ;

there are both generic and complex rate definitions under the Complex reactions section of the exported mechanism. If you deselect the 'include generic rate coefficients ' checkbox when exporting, you get neither generic nor complex rate definitions in your exported mechanism.

I think there is maybe just some naming confusion here. Maybe the export page should say 'include rate coefficients' instead of 'include generic rate coefficients'? That way nothing about the mechanism export needs to change.