[Test] Move "ChemEquil_red1" to GTest suite

The old version of this test didn't actually check any meaninful results. The
ChemEquil and VCS solvers are both able to solve this problem, but the
MultiPhase solver currently fails. Also, the BasisOptimize function may fail
depending on the order that the elements are specified in the input file.

test/SConscript

@@ -218,6 +218,7 @@ else:
 # Instantiate tests
 addTestProgram('general', 'general', env_vars=python_env_vars)
 addTestProgram('thermo', 'thermo', env_vars=python_env_vars)
+addTestProgram('equil', 'equil', env_vars=python_env_vars)
 addTestProgram('kinetics', 'kinetics', env_vars=python_env_vars)
 addTestProgram('transport', 'transport', env_vars=python_env_vars)
 

test/equil/equil_gas.cpp

@@ -0,0 +1,101 @@
+#include "gtest/gtest.h"
+
+#include "cantera/thermo/ThermoFactory.h"
+#include "cantera/equil/MultiPhase.h"
+#include "cantera/base/global.h"
+
+using namespace Cantera;
+
+class OverconstrainedEquil : public testing::Test
+{
+public:
+    OverconstrainedEquil() {}
+    void setup(const std::string& elements="H C O N Ar") {
+        XML_Node* phase = get_XML_from_string(
+            "ideal_gas(elements='" + elements + "', species='gri30: CH C2H2')");
+        gas.reset(newPhase(*phase->findByName("phase")));
+        gas->setState_TPX(1000, 1e5, "C2H2:0.9, CH:0.1");
+    }
+
+    shared_ptr<ThermoPhase> gas;
+};
+
+TEST_F(OverconstrainedEquil, ChemEquil)
+{
+    setup();
+    gas->equilibrate("TP", "element_potential");
+    EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
+    EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
+    vector_fp mu(2);
+    gas->getChemPotentials(&mu[0]);
+    EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
+}
+
+TEST_F(OverconstrainedEquil, VcsNonideal)
+{
+    setup();
+    gas->equilibrate("TP", "vcs");
+    EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
+    EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
+    vector_fp mu(2);
+    gas->getChemPotentials(&mu[0]);
+    EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
+}
+
+TEST_F(OverconstrainedEquil, DISABLED_MultiphaseEquil)
+{
+    setup();
+    gas->equilibrate("TP", "gibbs");
+    EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
+    EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
+    vector_fp mu(2);
+    gas->getChemPotentials(&mu[0]);
+    EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
+}
+
+TEST_F(OverconstrainedEquil, BasisOptimize)
+{
+    setup();
+    MultiPhase mphase;
+    mphase.addPhase(gas.get(), 10.0);
+    mphase.init();
+    int usedZeroedSpecies = 0;
+    std::vector<size_t> orderVectorSpecies;
+    std::vector<size_t> orderVectorElements;
+
+    bool doFormMatrix = true;
+    vector_fp formRxnMatrix;
+
+    size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
+                              orderVectorSpecies, orderVectorElements,
+                              formRxnMatrix);
+    ASSERT_EQ(1, (int) nc);
+}
+
+TEST_F(OverconstrainedEquil, DISABLED_BasisOptimize2)
+{
+    setup("O H C N Ar");
+    MultiPhase mphase;
+    mphase.addPhase(gas.get(), 10.0);
+    mphase.init();
+    int usedZeroedSpecies = 0;
+    std::vector<size_t> orderVectorSpecies;
+    std::vector<size_t> orderVectorElements;
+
+    bool doFormMatrix = true;
+    vector_fp formRxnMatrix;
+
+    size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
+                              orderVectorSpecies, orderVectorElements,
+                              formRxnMatrix);
+    ASSERT_EQ(1, (int) nc);
+}
+
+int main(int argc, char** argv)
+{
+    printf("Running main() from equil_gas.cpp\n");
+    testing::InitGoogleTest(&argc, argv);
+    int result = RUN_ALL_TESTS();
+    appdelete();
+    return result;
+}

test_problems/ChemEquil_red1/basopt_red1.cpp

@@ -1,57 +0,0 @@
-#include "cantera/IdealGasMix.h"
-#include "cantera/equil/MultiPhase.h"
-
-using namespace std;
-using namespace Cantera;
-
-int main(int argc, char** argv)
-{
-#ifdef _MSC_VER
-    _set_output_format(_TWO_DIGIT_EXPONENT);
-#endif
-    try {
-        IdealGasMix g("red1.xml", "gri30_mix");
-
-#ifdef DEBUG_BASISOPTIMIZE
-        Cantera::BasisOptimize_print_lvl = 0;
-#endif
-#ifdef DEBUG_CHEMEQUIL
-        Cantera::ChemEquil_print_lvl = 0;
-#endif
-
-        double pres = 1.0E5;
-        g.setState_TPX(2000.0, pres, "C2H2:0.9, CH:0.1");
-
-        MultiPhase mphase;
-        mphase.addPhase(&g, 10.0);
-        mphase.init();
-        int usedZeroedSpecies = 0;
-        std::vector<size_t> orderVectorSpecies;
-        std::vector<size_t> orderVectorElements;
-
-        bool doFormMatrix = true;
-        vector_fp formRxnMatrix;
-
-        size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix,
-                                  &mphase, orderVectorSpecies,
-                                  orderVectorElements,
-                                  formRxnMatrix);
-
-        cout << "number of components = " << nc << endl;
-
-        /*
-         * The ChemEquil solver throws an error for this case.
-         * The MultiPhaseEquil solver just gets the wrong result.
-         */
-        g.equilibrate("TP", "auto");
-        cout.unsetf(ios::floatfield);
-        cout.precision(3);
-        //cout << g;
-
-        return 0;
-    } catch (CanteraError& err) {
-        std::cerr << err.what() << std::endl;
-        cerr << "program terminating." << endl;
-        return -1;
-    }
-}

test_problems/ChemEquil_red1/output_blessed.txt

@@ -1 +0,0 @@
-number of components = 1

test_problems/ChemEquil_red1/runtest

@@ -1,35 +0,0 @@
-#!/bin/sh
-#
-#
-temp_success="1"
-/bin/rm  -f output.txt outputa.txt
-testName="baseopt_red1"
-
-#################################################################
-#
-#################################################################
-CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
-
-CANTERA_BIN=${CANTERA_BIN:=../../bin}
-./basopt_red1 > output.txt
-retnStat=$?
-if [ $retnStat != "0" ]
-then
-  temp_success="0"
-  echo "$testName returned with bad status, $retnStat, check output"
-  exit 1
-fi
-
-diff -w output.txt output_blessed.txt > diff_test.out
-retnStat=$?
-if [ $retnStat = "0" ]
-then
-  echo "successful diff comparison on $testName test"
-  exit 0
-else
-  echo "unsuccessful diff comparison on $testName test"
-  echo "FAILED" > csvCode.txt
-  temp_success="0"
-  exit 1
-fi
-

test_problems/SConscript

@@ -228,8 +228,6 @@ CompileAndTest('ChemEquil_ionizedGas',
                'ChemEquil_ionizedGas', 'ionizedGasEquil',
                'output_blessed.txt',
                comparisons=[('table_blessed.csv', 'table.csv')])
-CompileAndTest('ChemEquil_red1',
-               'ChemEquil_red1', 'basopt_red1', 'output_blessed.txt')
 #CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt')
 CompileAndTest('cxx_ex', 'cxx_ex', 'cxx_examples', 'output_blessed.txt',
                comparisons=[('eq1_blessed.csv', 'eq1.csv'),