updated unit tests

Author: rrsettgast

src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp

@@ -30,13 +30,13 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem )
 
   double const expectedSpeciesConcentrations[numPrimarySpecies] =
   {  
-    2.5894448848121536e-05, // H+
-    0.0062660162912796741, // HCO3-
-    0.015741214773567921, // Ca+2
-    0.0024602709470074127, // SO4-2
-    1.8564927944498291,    // Cl-
-    0.0099316034080546619, // Mg+2
-    1.0725251492409775     // Na+1
+    9.671777755634228e-06, // H+
+    0.016494147899655441,  // HCO3-
+    0.017327206801111415,  // Ca+2
+    0.0024137247729776557, // SO4-2
+    1.8532341292597552,    // Cl-
+    0.010006970034001514,  // Mg+2
+    1.0728505565167725     // Na+1
   };
 
   timeStepTest< double, true >( carbonateSystem,

src/reactions/reactionsSystems/KineticReactions_impl.hpp

@@ -247,7 +247,7 @@ KineticReactions< REAL_TYPE,
         for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i )
         {
           RealType const s_ri = params.stoichiometricMatrix( r, i );
-          reactionRatesDerivatives( r, i ) = rateConstant * surfaceArea[r] * s_ri * quotient / equilibriumConstant;
+          reactionRatesDerivatives( r, i ) = - rateConstant * surfaceArea[r] * s_ri * quotient / equilibriumConstant;
         }
       } // end of if constexpr ( CALCULATE_DERIVATIVES )
     } // end of if constexpr ( LOGE_CONCENTRATION )
@@ -267,7 +267,7 @@ KineticReactions< REAL_TYPE,
           RealType const s_ri = params.stoichiometricMatrix( r, i );
           if( s_ri > 0.0 || s_ri < 0.0 )
           {
-            reactionRatesDerivatives( r, i ) = rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * speciesConcentration[i] );
+            reactionRatesDerivatives( r, i ) = - rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * speciesConcentration[i] );
           }
           else
           {
@@ -276,7 +276,7 @@ KineticReactions< REAL_TYPE,
         }
      } // end of if constexpr ( CALCULATE_DERIVATIVES )     
     } // end of else
-    reactionRates[r] = - rateConstant * surfaceArea[r] * ( 1.0 - quotient / equilibriumConstant );
+    reactionRates[r] = rateConstant * surfaceArea[r] * ( 1.0 - quotient / equilibriumConstant );
   } 
 }