fix incorrect derivative correction

rrsettgast · rrsettgast · commit 9acef98312b2 · 2025-12-17T14:40:45.000-08:00
diff --git a/src/common/logMath.hpp b/src/common/logMath.hpp
@@ -32,10 +32,10 @@ struct LogExp
   template< typename T >
   HPCREACT_HOST_DEVICE
   static constexpr inline 
-  T dLogConst()
+  T dWrtLogConst()
   {
     if constexpr ( Base == LogBase::e ) { return T(1.0); }
-    else                                { return T(1.0/ln10()); }
+    else                                { return T(ln10()); }
   }
 
 
diff --git a/src/reactions/massActions/MassActions.hpp b/src/reactions/massActions/MassActions.hpp
@@ -154,7 +154,7 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params,
       aggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j;
       for( int k=0; k<numPrimarySpecies; ++k )
       {
-        REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::ln10() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;
+        REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::dWrtLogConst() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;
         dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += params.stoichiometricMatrix( j, i+numSecondarySpecies ) *
                                                                                                       dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration;
       }
@@ -247,7 +247,7 @@ void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA c
       mobileAggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j * params.mobileSecondarySpeciesFlag( j );
       for( int k=0; k<numPrimarySpecies; ++k )
       {
-        REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::ln10() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;
+        REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::dWrtLogConst() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;
         dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += params.stoichiometricMatrix( j, i+numSecondarySpecies ) *
                                                                                                       dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration;
 

Original file line number	Diff line number	Diff line change
`@@ -32,10 +32,10 @@ struct LogExp`
`32`	`32`	`template< typename T >`
`33`	`33`	`HPCREACT_HOST_DEVICE`
`34`	`34`	`static constexpr inline`
`35`		`- T dLogConst()`
	`35`	`+ T dWrtLogConst()`
`36`	`36`	`{`
`37`	`37`	`if constexpr ( Base == LogBase::e ) { return T(1.0); }`
`38`		`- else { return T(1.0/ln10()); }`
	`38`	`+ else { return T(ln10()); }`
`39`	`39`	`}`
`40`	`40`
`41`	`41`
Original file line number	Diff line number	Diff line change
`@@ -154,7 +154,7 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params,`
`154`	`154`	`aggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j;`
`155`	`155`	`for( int k=0; k<numPrimarySpecies; ++k )`
`156`	`156`	`{`
`157`		`- REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::ln10() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;`
	`157`	`+ REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::dWrtLogConst() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;`
`158`	`158`	`dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += params.stoichiometricMatrix( j, i+numSecondarySpecies ) *`
`159`	`159`	`dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration;`
`160`	`160`	`}`
`@@ -247,7 +247,7 @@ void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA c`
`247`	`247`	`mobileAggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j * params.mobileSecondarySpeciesFlag( j );`
`248`	`248`	`for( int k=0; k<numPrimarySpecies; ++k )`
`249`	`249`	`{`
`250`		`- REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::ln10() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;`
	`250`	`+ REAL_TYPE const dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration = logmath::dWrtLogConst() * params.stoichiometricMatrix( j, k+numSecondarySpecies ) * secondarySpeciesConcentrations_j;`
`251`	`251`	`dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += params.stoichiometricMatrix( j, i+numSecondarySpecies ) *`
`252`	`252`	`dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration;`
`253`	`253`