[compositionalfluidstate,test] Fix bug introduced in commit 15029.

Fixes a bug with conditional jump over uninitialized values, which was intoduced by generalizing how massFractions are set.
This keeps the generalization, but reverts everything else to what it has been before.
Changes in reference solutions are necessary due to small changes.

Thanks gruenich for git-bisecting.

dumux/material/fluidstates/compositional.hh

@@ -56,7 +56,6 @@ public:
             for (int compIdx = 0; compIdx < numComponents; ++compIdx)
             {
                 moleFraction_[phaseIdx][compIdx] = 0;
-                massFraction_[phaseIdx][compIdx] = 0;
             }
 
             averageMolarMass_[phaseIdx] = 0;
@@ -91,7 +90,14 @@ public:
      * \brief The mass fraction of a component in a phase \f$\mathrm{[-]}\f$
      */
     Scalar massFraction(int phaseIdx, int compIdx) const
-    { return massFraction_[phaseIdx][compIdx]; }
+    {
+        // calculate the mass fractions:
+        // for "mass" models this is just a back calculation
+        return sumMoleFractions_[phaseIdx]
+               * moleFraction(phaseIdx, compIdx)
+               * FluidSystem::molarMass(compIdx)
+               / averageMolarMass_[phaseIdx];
+    }
 
     /*!
      * \brief The average molar mass of a fluid phase \f$\mathrm{[kg/mol]}\f$
@@ -289,15 +295,6 @@ public:
             sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compJIdx];
             averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compJIdx]*FluidSystem::molarMass(compJIdx);
         }
-
-        for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx)
-        {
-            massFraction_[phaseIdx][compJIdx] =
-                std::abs(sumMoleFractions_[phaseIdx])
-                * moleFraction_[phaseIdx][compJIdx]
-                * FluidSystem::molarMass(compJIdx)
-                / std::max(1e-40, std::abs(averageMolarMass_[phaseIdx]));
-        }
     }
 
     /*!
@@ -311,7 +308,6 @@ public:
         Valgrind::SetDefined(sumMoleFractions_[phaseIdx]);
         Valgrind::SetDefined(averageMolarMass_[phaseIdx]);
         Valgrind::SetDefined(moleFraction_[phaseIdx][compIdx]);
-        Valgrind::SetDefined(massFraction_[phaseIdx][compIdx]);
 
         if (numComponents != 2)
             DUNE_THROW(Dune::NotImplemented, "This currently only works for 2 components.");
@@ -323,11 +319,7 @@ public:
             Scalar X2 = 1.0-value;
             Scalar avgMolarMass = M1*M2/(M2 + X2*(M1 - M2));
 
-            massFraction_[phaseIdx][compIdx] = value;
-            massFraction_[phaseIdx][1-compIdx] = 1.0-value;
-
-            moleFraction_[phaseIdx][compIdx] = massFraction_[phaseIdx][compIdx]
-                                               * avgMolarMass / M1;
+            moleFraction_[phaseIdx][compIdx] = value * avgMolarMass / M1;
             moleFraction_[phaseIdx][1-compIdx] = 1.0-moleFraction_[phaseIdx][compIdx];
 
             // re-calculate the mean molar mass
@@ -400,7 +392,6 @@ public:
         for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) {
             for (int compIdx = 0; compIdx < numComponents; ++compIdx) {
                 Valgrind::CheckDefined(moleFraction_[phaseIdx][compIdx]);
-                Valgrind::CheckDefined(massFraction_[phaseIdx][compIdx]);
                 Valgrind::CheckDefined(fugacityCoefficient_[phaseIdx][compIdx]);
             }
             Valgrind::CheckDefined(averageMolarMass_[phaseIdx]);
@@ -417,7 +408,6 @@ public:
 
 protected:
     Scalar moleFraction_[numPhases][numComponents];
-    Scalar massFraction_[numPhases][numComponents];
     Scalar fugacityCoefficient_[numPhases][numComponents];
 
     Scalar averageMolarMass_[numPhases];

test/multidomain/2cnistokes2p2cni/CMakeLists.txt

@@ -8,7 +8,7 @@ add_dumux_test(test_2cnistokes2p2cni test_2cnistokes2p2cni test_2cnistokes2p2cni
                           ${CMAKE_CURRENT_BINARY_DIR}/stokes2cni-00008.vtu
                           ${CMAKE_SOURCE_DIR}/test/references/2cnistokes2p2cni-pm-reference.vtu
                           ${CMAKE_CURRENT_BINARY_DIR}/2p2cni-00008.vtu
-                  --zeroThreshold {"v":1e-7,"velocityN_0":5e-12,"velocityW_0":5e-10,"velocityW_1":5e-9})
+                  --zeroThreshold {"v":1e-7,"velocityN_0":5e-11,"velocityW_0":5e-10,"velocityW_1":5e-9})
 
 add_dumux_test(test_2cnistokes2p2cni_boundarylayer test_2cnistokes2p2cni test_2cnistokes2p2cni.cc
                python ${CMAKE_SOURCE_DIR}/bin/runtest.py
@@ -18,7 +18,7 @@ add_dumux_test(test_2cnistokes2p2cni_boundarylayer test_2cnistokes2p2cni test_2c
                           ${CMAKE_CURRENT_BINARY_DIR}/stokes2cni_boundarylayer-00009.vtu
                           ${CMAKE_SOURCE_DIR}/test/references/2cnistokes2p2cniboundarylayer-pm-reference.vtu
                           ${CMAKE_CURRENT_BINARY_DIR}/2p2cni_boundarylayer-00009.vtu
-                  --zeroThreshold {"v":1e-7,"velocityN_0":5e-12,"velocityW_0":1e-9,"velocityW_1":5e-9})
+                  --zeroThreshold {"v":1e-7,"velocityN_0":5e-11,"velocityW_0":1e-9,"velocityW_1":5e-9})
 
 #install sources
 install(FILES

test/references/2cnistokes2p2cniboundarylayer-ff-reference.vtu

@@ -24,7 +24,7 @@
           0 0 0.00203022 0.00169113 0.00135307 0.00101496 0.000676669 0.00033832 0 0.0020249 0.00168645 0.00134971
           0.00101226 0.000674928 0.000337434 0 0.00203043 0.00169167 0.00135338 0.00101491 0.000676635 0.000338305 0 0.00202712
           0.00168831 0.00135073 0.00101277 0.000675254 0.000337629 0 0.00202988 0.00169127 0.00135299 0.00101457 0.000676386 0.000338197
-          0 0.00202749 0.00168909 0.00135121 0.00101317 0.000675484 0.000337744 0 0.0020284 0.00169001 0.00135195 0.00101373
+          0 0.00202749 0.00168909 0.00135121 0.00101317 0.000675484 0.000337743 0 0.0020284 0.00169001 0.00135195 0.00101373
           0.000675849 0.000337923 0
         </DataArray>
         <DataArray type="Float32" Name="x_gas^H2O" NumberOfComponents="1" format="ascii">
@@ -85,20 +85,20 @@
         </DataArray>
         <DataArray type="Float32" Name="v" NumberOfComponents="3" format="ascii">
           0.000848729 6.69021e-05 0 0.000852973 6.62443e-05 0 0.809861 0 0 0.811316 -0.000106896 0
-          0.000856591 6.5898e-05 0 0.813041 -3.33132e-05 0 0.000856756 6.56703e-05 0 0.813394 4.22833e-05 0
-          0.000857352 6.54581e-05 0 0.81369 4.68624e-05 0 0.000857574 6.52413e-05 0 0.813732 5.93718e-05 0
-          0.000857666 6.52293e-05 0 0.813817 5.89186e-05 0 1.82383 0 0 1.82427 -0.00138601 0
-          1.82518 -0.000759835 0 1.82578 -0.000165394 0 1.82614 -9.76131e-05 0 1.8263 5.15844e-06 0
-          1.82641 3.74926e-05 0 2.89743 0 0 2.89719 -0.00112596 0 2.89709 -0.00103494 0
-          2.89742 -0.00053794 0 2.89766 -0.000270951 0 2.89782 -0.000110419 0 2.89791 -1.67384e-07 0
-          3.50134 0 0 3.50113 -0.00104744 0 3.50075 -0.00104572 0 3.50055 -0.000725559 0
-          3.50045 -0.000429293 0 3.50043 -0.000213374 0 3.50041 -3.09636e-05 0 2.89743 0 0
-          2.89713 -0.000254873 0 2.89659 -0.000352972 0 2.89622 -0.00027735 0 2.89594 -0.000170511 0
-          2.89582 -8.90168e-05 0 2.89574 -1.936e-05 0 1.82383 0 0 1.82366 -0.000132684 0
-          1.82334 -0.000144384 0 1.82306 -0.000124358 0 1.82284 -7.66361e-05 0 1.82274 -3.91816e-05 0
-          1.82267 -3.18417e-06 0 0.809861 0 0 0.809771 0.000145063 0 0.809618 9.07917e-05 0
-          0.809485 7.14696e-05 0 0.809369 4.66045e-05 0 0.809325 2.33659e-05 0 0.809289 1.80506e-06 0
-          0.00134 0 0 0.00134 0 0 0.00134 -6.78679e-38 0 0.00134 0 0
+          0.000856591 6.5898e-05 0 0.813041 -3.33126e-05 0 0.000856756 6.56703e-05 0 0.813394 4.22835e-05 0
+          0.000857352 6.54581e-05 0 0.81369 4.6862e-05 0 0.000857574 6.52413e-05 0 0.813732 5.93728e-05 0
+          0.000857666 6.52293e-05 0 0.813817 5.89136e-05 0 1.82383 0 0 1.82427 -0.00138601 0
+          1.82518 -0.000759834 0 1.82578 -0.000165394 0 1.82614 -9.76138e-05 0 1.8263 5.16159e-06 0
+          1.82641 3.74822e-05 0 2.89743 0 0 2.89719 -0.00112596 0 2.89709 -0.00103494 0
+          2.89742 -0.000537939 0 2.89766 -0.000270951 0 2.89782 -0.000110417 0 2.89791 -1.79549e-07 0
+          3.50134 0 0 3.50113 -0.00104743 0 3.50075 -0.00104572 0 3.50055 -0.000725558 0
+          3.50045 -0.000429293 0 3.50043 -0.000213375 0 3.50041 -3.0973e-05 0 2.89743 0 0
+          2.89713 -0.000254869 0 2.89659 -0.000352971 0 2.89622 -0.000277349 0 2.89594 -0.000170512 0
+          2.89582 -8.90184e-05 0 2.89574 -1.93664e-05 0 1.82383 0 0 1.82366 -0.000132683 0
+          1.82334 -0.000144384 0 1.82306 -0.000124357 0 1.82284 -7.66369e-05 0 1.82274 -3.91831e-05 0
+          1.82267 -3.1855e-06 0 0.809861 0 0 0.809771 0.000145064 0 0.809618 9.07919e-05 0
+          0.809485 7.14699e-05 0 0.809369 4.66046e-05 0 0.809325 2.33654e-05 0 0.809289 1.80559e-06 0
+          0.00134 0 0 0.00134 0 0 0.00134 4.62834e-37 0 0.00134 0 0
           0.00134 0 0 0.00134 0 0 0.00134 0 0
         </DataArray>
       </PointData>

test/references/2cnistokes2p2cniboundarylayer-pm-reference.vtu

@@ -4,14 +4,14 @@
     <Piece NumberOfCells="24" NumberOfPoints="35">
       <PointData Scalars="Sn" Vectors="velocityW">
         <DataArray type="Float32" Name="Sn" NumberOfComponents="1" format="ascii">
-          0.0100962 0.0100962 0.0103542 0.0103542 0.0100962 0.0103541 0.0100962 0.0103541 0.0100962 0.0103541 0.0100962 0.0103541
+          0.0100962 0.0100962 0.0103542 0.0103542 0.0100962 0.0103542 0.0100962 0.0103541 0.0100962 0.0103541 0.0100962 0.0103541
           0.0100962 0.0103541 0.0136457 0.0136457 0.0136457 0.0136457 0.0136457 0.0136457 0.0136457 0.0300134 0.0300133 0.0300132
           0.0300132 0.0300131 0.0300131 0.030013 0.15567 0.155669 0.155669 0.155669 0.155669 0.155669 0.155669
         </DataArray>
         <DataArray type="Float32" Name="Sw" NumberOfComponents="1" format="ascii">
           0.989904 0.989904 0.989646 0.989646 0.989904 0.989646 0.989904 0.989646 0.989904 0.989646 0.989904 0.989646
           0.989904 0.989646 0.986354 0.986354 0.986354 0.986354 0.986354 0.986354 0.986354 0.969987 0.969987 0.969987
-          0.969987 0.969987 0.969987 0.969987 0.84433 0.844331 0.844331 0.844331 0.844331 0.844331 0.844331
+          0.969987 0.969987 0.969987 0.969987 0.84433 0.844331 0.844331 0.84433 0.84433 0.844331 0.844331
         </DataArray>
         <DataArray type="Float32" Name="pn" NumberOfComponents="1" format="ascii">
           101179 101179 100209 100209 101179 100209 101179 100209 101179 100209 101179 100209
@@ -24,8 +24,8 @@
           99017 99017 99017 99017 98715.9 98715.9 98715.9 98715.9 98715.9 98715.9 98715.9
         </DataArray>
         <DataArray type="Float32" Name="pc" NumberOfComponents="1" format="ascii">
-          17.4519 17.4517 63.3257 63.3267 17.4514 63.3225 17.4518 63.3202 17.4513 63.3181 17.4512 63.3168
-          17.4513 63.3151 532.36 532.359 532.359 532.358 532.358 532.357 532.357 983.379 983.379 983.378
+          17.4515 17.4516 63.3261 63.3248 17.4518 63.3243 17.4516 63.3202 17.4512 63.3172 17.4513 63.3158
+          17.4514 63.3158 532.36 532.359 532.359 532.358 532.358 532.357 532.357 983.379 983.379 983.378
           983.378 983.378 983.378 983.377 1284.13 1284.13 1284.13 1284.13 1284.13 1284.13 1284.13
         </DataArray>
         <DataArray type="Float32" Name="rhoW" NumberOfComponents="1" format="ascii">
@@ -39,14 +39,14 @@
           1.16082 1.16084 1.16085 1.16085 1.16537 1.1654 1.16544 1.16547 1.1655 1.16552 1.16554
         </DataArray>
         <DataArray type="Float32" Name="mobW" NumberOfComponents="1" format="ascii">
-          1123.57 1123.57 1121.58 1121.57 1123.57 1121.57 1123.57 1121.57 1123.57 1121.57 1123.57 1121.57
-          1123.57 1121.57 1110.06 1110.06 1110.04 1110.02 1110 1109.98 1109.98 1060.7 1060.65 1060.57
+          1123.57 1123.57 1121.58 1121.58 1123.57 1121.57 1123.57 1121.57 1123.57 1121.57 1123.57 1121.57
+          1123.57 1121.57 1110.06 1110.05 1110.04 1110.02 1110 1109.98 1109.98 1060.7 1060.65 1060.57
           1060.49 1060.42 1060.37 1060.34 614.273 614.164 614.052 613.953 613.866 613.792 613.738
         </DataArray>
         <DataArray type="Float32" Name="mobN" NumberOfComponents="1" format="ascii">
-          0.000310652 0.000310644 0.00469843 0.00469859 0.000310632 0.00469793 0.000310647 0.00469756 0.000310628 0.00469724 0.000310625 0.00469703
-          0.000310628 0.00469675 0.604802 0.6048 0.604799 0.604798 0.604798 0.604797 0.604795 20.9933 20.9931 20.9931
-          20.9932 20.9932 20.9931 20.993 1292.53 1292.54 1292.56 1292.58 1292.59 1292.6 1292.61
+          0.000310636 0.00031064 0.00469849 0.00469829 0.000310646 0.00469821 0.00031064 0.00469756 0.000310624 0.00469708 0.000310629 0.00469687
+          0.000310632 0.00469687 0.604801 0.6048 0.604799 0.604799 0.604798 0.604797 0.604795 20.9933 20.9931 20.9931
+          20.9932 20.9932 20.9931 20.993 1292.53 1292.55 1292.56 1292.58 1292.59 1292.6 1292.61
         </DataArray>
         <DataArray type="Float32" Name="X_liquid^H2O" NumberOfComponents="1" format="ascii">
           0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978
@@ -54,13 +54,13 @@
           0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978 0.999978
         </DataArray>
         <DataArray type="Float32" Name="X_liquid^Air" NumberOfComponents="1" format="ascii">
-          2.18092e-05 2.18092e-05 2.16227e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16228e-05
+          2.18092e-05 2.18092e-05 2.16226e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16227e-05 2.18092e-05 2.16228e-05
           2.18092e-05 2.16228e-05 2.17329e-05 2.1733e-05 2.17333e-05 2.17336e-05 2.17339e-05 2.17341e-05 2.17341e-05 2.20832e-05 2.2084e-05 2.20853e-05
           2.20866e-05 2.20877e-05 2.20885e-05 2.2089e-05 2.24795e-05 2.24826e-05 2.24858e-05 2.24886e-05 2.24911e-05 2.24932e-05 2.24948e-05
         </DataArray>
         <DataArray type="Float32" Name="X_gas^H2O" NumberOfComponents="1" format="ascii">
-          0.0197216 0.0197216 0.019822 0.0198218 0.0197216 0.0198219 0.0197216 0.0198218 0.0197216 0.0198217 0.0197216 0.0198216
-          0.0197216 0.0198216 0.0193764 0.0193762 0.0193752 0.0193743 0.0193734 0.0193728 0.0193726 0.0183488 0.0183467 0.018343
+          0.0197216 0.0197216 0.019822 0.0198219 0.0197216 0.0198218 0.0197216 0.0198218 0.0197216 0.0198217 0.0197216 0.0198216
+          0.0197216 0.0198216 0.0193764 0.019376 0.0193753 0.0193743 0.0193734 0.0193728 0.0193726 0.0183488 0.0183467 0.018343
           0.0183395 0.0183364 0.0183339 0.0183327 0.0172823 0.0172743 0.0172661 0.0172588 0.0172525 0.0172471 0.017243
         </DataArray>
         <DataArray type="Float32" Name="X_gas^Air" NumberOfComponents="1" format="ascii">
@@ -74,13 +74,13 @@
           0.999986 0.999986 0.999986 0.999986 0.999986 0.999986 0.999986 0.999986 0.999986 0.999986 0.999986
         </DataArray>
         <DataArray type="Float32" Name="x_liquid^Air" NumberOfComponents="1" format="ascii">
-          1.3567e-05 1.3567e-05 1.34509e-05 1.3451e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05
-          1.3567e-05 1.3451e-05 1.35195e-05 1.35196e-05 1.35198e-05 1.352e-05 1.35201e-05 1.35202e-05 1.35203e-05 1.37375e-05 1.37379e-05 1.37387e-05
+          1.3567e-05 1.3567e-05 1.34509e-05 1.34509e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05 1.3567e-05 1.3451e-05
+          1.3567e-05 1.3451e-05 1.35195e-05 1.35196e-05 1.35197e-05 1.352e-05 1.35201e-05 1.35202e-05 1.35203e-05 1.37375e-05 1.37379e-05 1.37387e-05
           1.37395e-05 1.37402e-05 1.37408e-05 1.3741e-05 1.3984e-05 1.39859e-05 1.39879e-05 1.39896e-05 1.39912e-05 1.39925e-05 1.39935e-05
         </DataArray>
         <DataArray type="Float32" Name="x_gas^H2O" NumberOfComponents="1" format="ascii">
-          0.0313277 0.0313277 0.0314853 0.0314851 0.0313277 0.0314851 0.0313277 0.031485 0.0313277 0.0314849 0.0313277 0.0314848
-          0.0313277 0.0314847 0.0307858 0.0307855 0.0307839 0.0307824 0.0307811 0.0307802 0.0307798 0.0291712 0.0291679 0.0291621
+          0.0313277 0.0313277 0.0314853 0.0314853 0.0313277 0.031485 0.0313277 0.031485 0.0313277 0.0314849 0.0313277 0.0314848
+          0.0313277 0.0314847 0.0307858 0.0307852 0.030784 0.0307824 0.0307811 0.0307802 0.0307798 0.0291711 0.0291679 0.0291621
           0.0291565 0.0291516 0.0291477 0.0291458 0.0274932 0.0274805 0.0274677 0.0274563 0.0274463 0.0274377 0.0274314
         </DataArray>
         <DataArray type="Float32" Name="x_gas^Air" NumberOfComponents="1" format="ascii">
@@ -94,8 +94,8 @@
           0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
         </DataArray>
         <DataArray type="Float32" Name="temperature" NumberOfComponents="1" format="ascii">
-          298.15 298.15 298.073 298.073 298.15 298.073 298.15 298.072 298.15 298.072 298.15 298.072
-          298.15 298.072 297.662 297.662 297.661 297.66 297.659 297.659 297.658 296.764 296.762 296.759
+          298.15 298.15 298.073 298.073 298.15 298.072 298.15 298.072 298.15 298.072 298.15 298.072
+          298.15 298.072 297.662 297.661 297.661 297.66 297.659 297.659 297.658 296.764 296.762 296.759
           296.756 296.753 296.751 296.75 295.785 295.777 295.769 295.763 295.757 295.751 295.748
         </DataArray>
         <DataArray type="Float32" Name="phase presence" NumberOfComponents="1" format="ascii">
@@ -104,26 +104,26 @@
           3 3 3 3 3 3 3 3 3 3 3
         </DataArray>
         <DataArray type="Float32" Name="velocityW" NumberOfComponents="3" format="ascii">
-          -1.02245e-10 -4.09402e-10 0 -1.77242e-10 -4.77321e-10 0 -1.57385e-10 -1.92304e-09 0 -2.86731e-10 -2.04364e-09 0
-          -2.98173e-10 -5.49714e-10 0 -4.61988e-10 -2.28247e-09 0 -3.41017e-10 -6.71965e-10 0 -4.9123e-10 -2.53505e-09 0
-          -2.90751e-10 -7.81813e-10 0 -4.08242e-10 -2.74944e-09 0 -1.66001e-10 -8.57562e-10 0 -2.34338e-10 -2.90968e-09 0
-          -8.84249e-11 -8.84624e-10 0 -1.26753e-10 -2.97412e-09 0 -2.64229e-10 -2.41455e-09 0 -3.75079e-10 -2.78515e-09 0
-          -4.83049e-10 -3.35626e-09 0 -4.47677e-10 -3.78712e-09 0 -3.67394e-10 -4.13257e-09 0 -2.32822e-10 -4.43613e-09 0
-          -1.4604e-10 -4.6159e-09 0 2.10644e-11 1.20643e-08 0 2.10942e-10 1.13027e-08 0 4.70662e-10 1.06634e-08 0
-          5.27823e-10 1.02533e-08 0 4.4796e-10 9.92712e-09 0 2.53343e-10 9.61492e-09 0 1.2591e-10 9.3342e-09 0
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