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Fixed compiler warnings in the test suite

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This commit is contained in:
Ray Speth 2012-05-25 23:13:30 +00:00
parent 9b2d97f41e
commit 16da33ad42
36 changed files with 219 additions and 299 deletions
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2
test/kinetics/pdep.cpp
View file

@ -56,7 +56,7 @@ ThermoPhase* PdepTest::thermo_ = NULL;
Kinetics* PdepTest::kin_ = NULL; Kinetics* PdepTest::kin_ = NULL;
TEST_F(PdepTest, reactionCounts) { TEST_F(PdepTest, reactionCounts) {
EXPECT_EQ(6, kin_->nReactions()); EXPECT_EQ((size_t) 6, kin_->nReactions());
} }
TEST_F(PdepTest, PlogLowPressure) { TEST_F(PdepTest, PlogLowPressure) {

4
test/thermo/nasapoly.cpp
View file

@ -49,8 +49,8 @@ protected:
EXPECT_DOUBLE_EQ(s_R1, s_R2); EXPECT_DOUBLE_EQ(s_R1, s_R2);
} }
std::vector<double> tpow_;
NasaPoly1 poly; NasaPoly1 poly;
std::vector<double> tpow_;
}; };
TEST_F(NasaPoly1Test, Initialization) TEST_F(NasaPoly1Test, Initialization)
@ -58,7 +58,7 @@ TEST_F(NasaPoly1Test, Initialization)
EXPECT_EQ(poly.minTemp(), 200.0); EXPECT_EQ(poly.minTemp(), 200.0);
EXPECT_EQ(poly.maxTemp(), 1000.0); EXPECT_EQ(poly.maxTemp(), 1000.0);
EXPECT_EQ(poly.refPressure(), 101325.0); EXPECT_EQ(poly.refPressure(), 101325.0);
EXPECT_EQ(poly.speciesIndex(), 0); EXPECT_EQ(poly.speciesIndex(), (size_t) 0);
} }
TEST_F(NasaPoly1Test, Copy) TEST_F(NasaPoly1Test, Copy)

8
test_problems/ChemEquil_gri_matrix/gri_matrix.cpp
View file

@ -23,11 +23,11 @@ int main(int argc, char** argv)
IdealGasMix g("gri30.xml", "gri30_mix"); IdealGasMix g("gri30.xml", "gri30_mix");
double pres = OneAtm; double pres = OneAtm;
int kk = g.nSpecies(); size_t kk = g.nSpecies();
vector_fp Xmol(kk, 0.0); vector_fp Xmol(kk, 0.0);
int iCH4 = g.speciesIndex("CH4"); size_t iCH4 = g.speciesIndex("CH4");
int iO2 = g.speciesIndex("O2"); size_t iO2 = g.speciesIndex("O2");
int iN2 = g.speciesIndex("N2"); size_t iN2 = g.speciesIndex("N2");
/* /*
* Do an initial calculation that can be debugged * Do an initial calculation that can be debugged

6
test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp
View file

@ -35,11 +35,11 @@ int main(int argc, char** argv)
int nj = 6; int nj = 6;
int ni = 7; int ni = 7;
FILE* FF = fopen("table.csv","w"); FILE* FF = fopen("table.csv","w");
int kk = gas->nSpecies(); size_t kk = gas->nSpecies();
std::vector<double> Xmol(kk, 0.0); std::vector<double> Xmol(kk, 0.0);
const std::vector<string> &snames = gas->speciesNames(); const std::vector<string> &snames = gas->speciesNames();
fprintf(FF,"Temperature, Pressure,"); fprintf(FF,"Temperature, Pressure,");
for (int k = 0; k < kk; k++) { for (size_t k = 0; k < kk; k++) {
fprintf(FF, "%11s", snames[k].c_str()); fprintf(FF, "%11s", snames[k].c_str());
if (k < kk-1) { if (k < kk-1) {
fprintf(FF,","); fprintf(FF,",");
@ -64,7 +64,7 @@ int main(int argc, char** argv)
printf("Final T = %g, pres = %g atm\n", tkelvin, pres/OneAtm); printf("Final T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
gas->getMoleFractions(DATA_PTR(Xmol)); gas->getMoleFractions(DATA_PTR(Xmol));
fprintf(FF,"%10.4g, %10.4g,", tkelvin, pres); fprintf(FF,"%10.4g, %10.4g,", tkelvin, pres);
for (int k = 0; k < kk; k++) { for (size_t k = 0; k < kk; k++) {
if (fabs(Xmol[k]) < 1.0E-130) { if (fabs(Xmol[k]) < 1.0E-130) {
fprintf(FF," %10.4g", 0.0); fprintf(FF," %10.4g", 0.0);
} else { } else {

8
test_problems/ChemEquil_red1/basopt_red1.cpp
View file

@ -32,10 +32,10 @@ int main(int argc, char** argv)
bool doFormMatrix = true; bool doFormMatrix = true;
vector_fp formRxnMatrix; vector_fp formRxnMatrix;
int nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix,
&mphase, orderVectorSpecies, &mphase, orderVectorSpecies,
orderVectorElements, orderVectorElements,
formRxnMatrix); formRxnMatrix);
cout << "number of components = " << nc << endl; cout << "number of components = " << nc << endl;

8
test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp
View file

@ -90,9 +90,9 @@ int main(int argc, char** argv)
// Initialize the individual phases // Initialize the individual phases
HMWSoln hmw(inputFile, ""); HMWSoln hmw(inputFile, "");
int kk = hmw.nSpecies(); size_t kk = hmw.nSpecies();
vector_fp Xmol(kk, 0.0); vector_fp Xmol(kk, 0.0);
int iH2OL = hmw.speciesIndex("H2O(L)"); size_t iH2OL = hmw.speciesIndex("H2O(L)");
Xmol[iH2OL] = 1.0; Xmol[iH2OL] = 1.0;
hmw.setState_TPX(T, pres, DATA_PTR(Xmol)); hmw.setState_TPX(T, pres, DATA_PTR(Xmol));
@ -100,10 +100,10 @@ int main(int argc, char** argv)
kk = gas->nSpecies(); kk = gas->nSpecies();
Xmol.resize(kk, 0.0); Xmol.resize(kk, 0.0);
for (int i = 0; i < kk; i++) { for (size_t i = 0; i < kk; i++) {
Xmol[i] = 0.0; Xmol[i] = 0.0;
} }
int iN2 = gas->speciesIndex("N2"); size_t iN2 = gas->speciesIndex("N2");
Xmol[iN2] = 1.0; Xmol[iN2] = 1.0;
gas->setState_TPX(T, pres, DATA_PTR(Xmol)); gas->setState_TPX(T, pres, DATA_PTR(Xmol));

12
test_problems/cathermo/DH_graph_1/DH_graph_1.cpp
View file

@ -21,7 +21,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
string fName = "DH_graph_1.log"; string fName = "DH_graph_1.log";
fileLog* fl = new fileLog(fName); fileLog* fl = new fileLog(fName);
try { try {
@ -35,7 +35,7 @@ int main(int argc, char** argv)
DebyeHuckel* DH = new DebyeHuckel(iFile, "NaCl_electrolyte"); DebyeHuckel* DH = new DebyeHuckel(iFile, "NaCl_electrolyte");
int nsp = DH->nSpecies(); size_t nsp = DH->nSpecies();
double acMol[100]; double acMol[100];
double mf[100]; double mf[100];
double moll[100]; double moll[100];
@ -44,9 +44,9 @@ int main(int argc, char** argv)
DH->setState_TP(298.15, 1.01325E5); DH->setState_TP(298.15, 1.01325E5);
int i1 = DH->speciesIndex("Na+"); size_t i1 = DH->speciesIndex("Na+");
int i2 = DH->speciesIndex("Cl-"); size_t i2 = DH->speciesIndex("Cl-");
int i3 = DH->speciesIndex("H2O(L)"); size_t i3 = DH->speciesIndex("H2O(L)");
for (i = 1; i < nsp; i++) { for (i = 1; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
} }
@ -57,7 +57,7 @@ int main(int argc, char** argv)
double ISQRTbot = sqrt(Ibot); double ISQRTbot = sqrt(Ibot);
double ISQRT; double ISQRT;
double Is = 0.0; double Is = 0.0;
int its = 100; size_t its = 100;
printf(" Is, sqrtIs, meanAc," printf(" Is, sqrtIs, meanAc,"
" log10(meanAC), acMol_Na+," " log10(meanAC), acMol_Na+,"
", acMol_Cl-, ac_Water\n"); ", acMol_Cl-, ac_Water\n");

14
test_problems/cathermo/HMW_dupl_test/HMW_dupl_test.cpp
View file

@ -23,7 +23,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
try { try {
@ -42,7 +42,7 @@ int main(int argc, char** argv)
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)"); Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double mf[100]; double mf[100];
double moll[100]; double moll[100];
for (i = 0; i < 100; i++) { for (i = 0; i < 100; i++) {
@ -57,8 +57,8 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)"); //int i3 = HMW->speciesIndex("H2O(L)");
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
@ -242,14 +242,12 @@ int main(int argc, char** argv)
//double AL = HMW->ADebye_L(T,pres); //double AL = HMW->ADebye_L(T,pres);
double AJ = HMW->ADebye_J(T, pres); double AJ = HMW->ADebye_J(T, pres);
for (size_t k = 0; k < nsp; k++) {
for (int k = 0; k < nsp; k++) {
Cp0_R[k] *= GasConstant * 1.0E-6; Cp0_R[k] *= GasConstant * 1.0E-6;
} }
molarCp0 = 0.0; molarCp0 = 0.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
molarCp0 += Xmol[k] * Cp0_R[k]; molarCp0 += Xmol[k] * Cp0_R[k];
} }

14
test_problems/cathermo/HMW_graph_CpvT/HMW_graph_CpvT.cpp
View file

@ -23,7 +23,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
try { try {
@ -43,7 +43,7 @@ int main(int argc, char** argv)
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)"); Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double mf[100]; double mf[100];
double moll[100]; double moll[100];
for (i = 0; i < 100; i++) { for (i = 0; i < 100; i++) {
@ -58,8 +58,8 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)"); //int i3 = HMW->speciesIndex("H2O(L)");
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
@ -223,14 +223,12 @@ int main(int argc, char** argv)
//double AL = HMW->ADebye_L(T,pres); //double AL = HMW->ADebye_L(T,pres);
double AJ = HMW->ADebye_J(T, pres); double AJ = HMW->ADebye_J(T, pres);
for (size_t k = 0; k < nsp; k++) {
for (int k = 0; k < nsp; k++) {
Cp0_R[k] *= GasConstant * 1.0E-6; Cp0_R[k] *= GasConstant * 1.0E-6;
} }
molarCp0 = 0.0; molarCp0 = 0.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
molarCp0 += Xmol[k] * Cp0_R[k]; molarCp0 += Xmol[k] * Cp0_R[k];
} }

12
test_problems/cathermo/HMW_graph_GvI/HMW_graph_GvI.cpp
View file

@ -21,7 +21,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
string commandFile; string commandFile;
try { try {
@ -43,7 +43,7 @@ int main(int argc, char** argv)
HMWSoln* HMW = new HMWSoln(iFile, "NaCl_electrolyte"); HMWSoln* HMW = new HMWSoln(iFile, "NaCl_electrolyte");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double acMol[100]; double acMol[100];
double act[100]; double act[100];
double mf[100]; double mf[100];
@ -68,9 +68,9 @@ int main(int argc, char** argv)
ff = fopen(fname, "w"); ff = fopen(fname, "w");
HMW->setState_TP(Temp, 1.01325E5); HMW->setState_TP(Temp, 1.01325E5);
printf(" Temperature = %g K\n", Temp); printf(" Temperature = %g K\n", Temp);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
int i3 = HMW->speciesIndex("H2O(L)"); size_t i3 = HMW->speciesIndex("H2O(L)");
for (i = 1; i < nsp; i++) { for (i = 1; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
} }
@ -81,7 +81,7 @@ int main(int argc, char** argv)
double ISQRTbot = sqrt(Ibot); double ISQRTbot = sqrt(Ibot);
double ISQRT; double ISQRT;
double Is = 0.0; double Is = 0.0;
int its = 100; size_t its = 100;
bool doneSp = false; bool doneSp = false;
fprintf(ff," Is, sqrtIs, meanAc," fprintf(ff," Is, sqrtIs, meanAc,"
" log10(meanAC), acMol_Na+," " log10(meanAC), acMol_Na+,"

16
test_problems/cathermo/HMW_graph_GvT/HMW_graph_GvT.cpp
View file

@ -25,7 +25,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
int extraCols = 1; int extraCols = 1;
try { try {
@ -46,7 +46,7 @@ int main(int argc, char** argv)
string id = "NaCl(S)"; string id = "NaCl(S)";
Cantera::ThermoPhase* solid = Cantera::newPhase(nacl_s, id); Cantera::ThermoPhase* solid = Cantera::newPhase(nacl_s, id);
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double acMol[100]; double acMol[100];
double act[100]; double act[100];
double mf[100]; double mf[100];
@ -65,8 +65,8 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)"); //int i3 = HMW->speciesIndex("H2O(L)");
for (i = 1; i < nsp; i++) { for (i = 1; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
@ -167,7 +167,7 @@ int main(int argc, char** argv)
mu_NaCl = mu[0] * 1.0E-6; mu_NaCl = mu[0] * 1.0E-6;
HMW->getChemPotentials(mu); HMW->getChemPotentials(mu);
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
mu[k] *= 1.0E-6; mu[k] *= 1.0E-6;
} }
mu_Naplus = mu[i1]; mu_Naplus = mu[i1];
@ -184,16 +184,14 @@ int main(int argc, char** argv)
double molecWater = HMW->molecularWeight(0); double molecWater = HMW->molecularWeight(0);
double Mo = molecWater / 1000.; double Mo = molecWater / 1000.;
double Gibbs_kgWater = molarGibbs / (Xmol[0] * Mo); double Gibbs_kgWater = molarGibbs / (Xmol[0] * Mo);
double Aphi = HMW->A_Debye_TP() / 3.0; double Aphi = HMW->A_Debye_TP() / 3.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
mu0_RT[k] *= RT * 1.0E-6; mu0_RT[k] *= RT * 1.0E-6;
} }
molarGibbs0 = 0.0; molarGibbs0 = 0.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
molarGibbs0 += Xmol[k] * mu0_RT[k]; molarGibbs0 += Xmol[k] * mu0_RT[k];
} }
double Gibbs0_kgWater = molarGibbs0 / (Xmol[0] * Mo); double Gibbs0_kgWater = molarGibbs0 / (Xmol[0] * Mo);

16
test_problems/cathermo/HMW_graph_HvT/HMW_graph_HvT.cpp
View file

@ -23,7 +23,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
try { try {
@ -43,7 +43,7 @@ int main(int argc, char** argv)
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)"); Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double mf[100]; double mf[100];
double moll[100]; double moll[100];
for (i = 0; i < 100; i++) { for (i = 0; i < 100; i++) {
@ -58,8 +58,8 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)"); //int i3 = HMW->speciesIndex("H2O(L)");
for (i = 1; i < nsp; i++) { for (i = 1; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
@ -206,20 +206,16 @@ int main(int argc, char** argv)
* units of kJ/gmolSaltAdded * units of kJ/gmolSaltAdded
*/ */
double phiL = L / Xmol[i1]; double phiL = L / Xmol[i1];
double Aphi = HMW->A_Debye_TP() / 3.0; double Aphi = HMW->A_Debye_TP() / 3.0;
double AL = HMW->ADebye_L(); double AL = HMW->ADebye_L();
double LrelMol = HMW->relative_molal_enthalpy() * 1.0E-6; double LrelMol = HMW->relative_molal_enthalpy() * 1.0E-6;
for (size_t k = 0; k < nsp; k++) {
for (int k = 0; k < nsp; k++) {
Enth0_RT[k] *= RT * 1.0E-6; Enth0_RT[k] *= RT * 1.0E-6;
} }
molarEnth0 = 0.0; molarEnth0 = 0.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
molarEnth0 += Xmol[k] * Enth0_RT[k]; molarEnth0 += Xmol[k] * Enth0_RT[k];
} }

11
test_problems/cathermo/HMW_graph_VvT/HMW_graph_VvT.cpp
View file

@ -22,7 +22,7 @@ int main(int argc, char** argv)
{ {
int retn = 0; int retn = 0;
int i; size_t i;
try { try {
@ -42,7 +42,7 @@ int main(int argc, char** argv)
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)"); Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
//double acMol[100]; //double acMol[100];
//double act[100]; //double act[100];
double mf[100]; double mf[100];
@ -55,8 +55,8 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+"); size_t i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-"); size_t i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)"); //int i3 = HMW->speciesIndex("H2O(L)");
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
moll[i] = 0.0; moll[i] = 0.0;
@ -226,9 +226,8 @@ int main(int argc, char** argv)
//double AL = HMW->ADebye_L(T,pres); //double AL = HMW->ADebye_L(T,pres);
double Av = HMW->ADebye_V(T, pres) * 1.0E3; double Av = HMW->ADebye_V(T, pres) * 1.0E3;
molarV0 = 0.0; molarV0 = 0.0;
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
molarV0 += Xmol[k] * V0[k]; molarV0 += Xmol[k] * V0[k];
} }

19
test_problems/cathermo/HMW_test_1/HMW_test_1.cpp
View file

@ -15,7 +15,7 @@ void printUsage()
void pAtable(HMWSoln* HMW) void pAtable(HMWSoln* HMW)
{ {
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double acMol[100]; double acMol[100];
double mf[100]; double mf[100];
double activities[100]; double activities[100];
@ -32,7 +32,7 @@ void pAtable(HMWSoln* HMW)
string sName; string sName;
printf(" Name Activity ActCoeffMolal " printf(" Name Activity ActCoeffMolal "
" MoleFract Molality\n"); " MoleFract Molality\n");
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k); sName = HMW->speciesName(k);
printf("%16s %13g %13g %13g %13g\n", printf("%16s %13g %13g %13g %13g\n",
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]); sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
@ -64,7 +64,7 @@ int main(int argc, char** argv)
HMW->m_debugCalc = 0; HMW->m_debugCalc = 0;
} }
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double a1 = HMW->AionicRadius(1); double a1 = HMW->AionicRadius(1);
printf("a1 = %g\n", a1); printf("a1 = %g\n", a1);
@ -92,27 +92,22 @@ int main(int argc, char** argv)
HMW->setState_TP(298.15, 1.01325E5); HMW->setState_TP(298.15, 1.01325E5);
HMW->getStandardChemPotentials(mu0); HMW->getStandardChemPotentials(mu0);
// translate from J/kmol to kJ/gmol // translate from J/kmol to kJ/gmol
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
mu0[k] *= 1.0E-6; mu0[k] *= 1.0E-6;
} }
printf(" Species Standard chemical potentials (kJ/gmol) \n"); printf(" Species Standard chemical potentials (kJ/gmol) \n");
printf("------------------------------------------------------------\n"); printf("------------------------------------------------------------\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k); sName = HMW->speciesName(k);
printf("%16s %16.9g\n", sName.c_str(), mu0[k]); printf("%16s %16.9g\n", sName.c_str(), mu0[k]);
} }
printf("------------------------------------------------------------\n"); printf("------------------------------------------------------------\n");
printf(" Some DeltaSS values: Delta(mu_0)\n"); printf(" Some DeltaSS values: Delta(mu_0)\n");
double deltaG; double deltaG;
int i1, i2, j1; size_t i1, i2, j1;
double RT = 8.314472E-3 * 298.15; double RT = 8.314472E-3 * 298.15;
i1 = HMW->speciesIndex("Na+"); i1 = HMW->speciesIndex("Na+");
i2 = HMW->speciesIndex("Cl-"); i2 = HMW->speciesIndex("Cl-");
deltaG = -432.6304 - mu0[i1] - mu0[i2]; deltaG = -432.6304 - mu0[i1] - mu0[i2];
@ -129,7 +124,7 @@ int main(int argc, char** argv)
i1 = HMW->speciesIndex("H+"); i1 = HMW->speciesIndex("H+");
i2 = HMW->speciesIndex("H2O(L)"); i2 = HMW->speciesIndex("H2O(L)");
j1 = HMW->speciesIndex("OH-"); j1 = HMW->speciesIndex("OH-");
if (i1 < 0 || i2 < 0 || j1 < 0) { if (i1 == npos || i2 == npos || j1 == npos) {
printf("problems\n"); printf("problems\n");
exit(-1); exit(-1);
} }

17
test_problems/cathermo/HMW_test_3/HMW_test_3.cpp
View file

@ -15,7 +15,7 @@ void printUsage()
void pAtable(HMWSoln* HMW) void pAtable(HMWSoln* HMW)
{ {
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double acMol[100]; double acMol[100];
double mf[100]; double mf[100];
double activities[100]; double activities[100];
@ -28,7 +28,7 @@ void pAtable(HMWSoln* HMW)
string sName; string sName;
printf(" Name Activity ActCoeffMolal " printf(" Name Activity ActCoeffMolal "
" MoleFract Molality\n"); " MoleFract Molality\n");
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k); sName = HMW->speciesName(k);
printf("%16s %13g %13g %13g %13g\n", printf("%16s %13g %13g %13g %13g\n",
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]); sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
@ -47,7 +47,7 @@ int main(int argc, char** argv)
HMWSoln* HMW = new HMWSoln("HMW_NaCl_tc.xml"); HMWSoln* HMW = new HMWSoln("HMW_NaCl_tc.xml");
int nsp = HMW->nSpecies(); size_t nsp = HMW->nSpecies();
double a1 = HMW->AionicRadius(1); double a1 = HMW->AionicRadius(1);
printf("a1 = %g\n", a1); printf("a1 = %g\n", a1);
@ -91,25 +91,22 @@ int main(int argc, char** argv)
HMW->setState_TP(Temp, 1.01325E5); HMW->setState_TP(Temp, 1.01325E5);
HMW->getStandardChemPotentials(mu0); HMW->getStandardChemPotentials(mu0);
// translate from J/kmol to kJ/gmol // translate from J/kmol to kJ/gmol
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
mu0[k] *= 1.0E-6; mu0[k] *= 1.0E-6;
} }
printf(" Species Standard chemical potentials (kJ/gmol) \n"); printf(" Species Standard chemical potentials (kJ/gmol) \n");
printf("------------------------------------------------------------\n"); printf("------------------------------------------------------------\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k); sName = HMW->speciesName(k);
printf("%16s %16.9g\n", sName.c_str(), mu0[k]); printf("%16s %16.9g\n", sName.c_str(), mu0[k]);
} }
printf("------------------------------------------------------------\n"); printf("------------------------------------------------------------\n");
printf(" Some DeltaSS values: Delta(mu_0)\n"); printf(" Some DeltaSS values: Delta(mu_0)\n");
double deltaG; double deltaG;
int i1, i2, j1; size_t i1, i2, j1;
double RT = 8.314472E-3 * 298.15; double RT = 8.314472E-3 * 298.15;
i1 = HMW->speciesIndex("Na+"); i1 = HMW->speciesIndex("Na+");
i2 = HMW->speciesIndex("Cl-"); i2 = HMW->speciesIndex("Cl-");
deltaG = -432.6304 - mu0[i1] - mu0[i2]; deltaG = -432.6304 - mu0[i1] - mu0[i2];
@ -123,7 +120,7 @@ int main(int argc, char** argv)
i1 = HMW->speciesIndex("H+"); i1 = HMW->speciesIndex("H+");
i2 = HMW->speciesIndex("H2O(L)"); i2 = HMW->speciesIndex("H2O(L)");
j1 = HMW->speciesIndex("OH-"); j1 = HMW->speciesIndex("OH-");
if (i1 < 0 || i2 < 0 || j1 < 0) { if (i1 == npos || i2 == npos || j1 == npos) {
printf("problems\n"); printf("problems\n");
exit(-1); exit(-1);
} }

12
test_problems/cathermo/VPissp/ISSPTester.cpp
View file

@ -52,8 +52,8 @@ int main(int argc, char** argv)
for (int j = 1; j < argc; j++) { for (int j = 1; j < argc; j++) {
tok = string(argv[j]); tok = string(argv[j]);
if (tok[0] == '-') { if (tok[0] == '-') {
int nopt = tok.size(); size_t nopt = tok.size();
for (int n = 1; n < nopt; n++) { for (size_t n = 1; n < nopt; n++) {
if (tok[n] == 'h') { if (tok[n] == 'h') {
printUsage(); printUsage();
exit(0); exit(0);
@ -101,7 +101,7 @@ int main(int argc, char** argv)
double mmw = issp.meanMolecularWeight(); double mmw = issp.meanMolecularWeight();
printf("mean molecular weight = %13.5g kg kmol-1\n", mmw); printf("mean molecular weight = %13.5g kg kmol-1\n", mmw);
int n = issp.nSpecies(); size_t n = issp.nSpecies();
double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20]; double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20];
double RT = GasConstant * Tkelvin; double RT = GasConstant * Tkelvin;
@ -112,7 +112,7 @@ int main(int argc, char** argv)
issp.getStandardVolumes(VoliSS); issp.getStandardVolumes(VoliSS);
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
HiSS[i] *= RT; HiSS[i] *= RT;
SiSS[i] *= RT; SiSS[i] *= RT;
CpiSS[i] *= GasConstant; CpiSS[i] *= GasConstant;
@ -121,7 +121,7 @@ int main(int argc, char** argv)
printf(" Printout of standard state properties\n"); printf(" Printout of standard state properties\n");
printf(" Name mu_i H_i_SS " printf(" Name mu_i H_i_SS "
" S_i_SS Cp_i_SS Vol_i_SS\n"); " S_i_SS Cp_i_SS Vol_i_SS\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = issp.speciesName(i); string sn = issp.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i],
HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]); HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]);
@ -139,7 +139,7 @@ int main(int argc, char** argv)
printf(" Printout of Partial molar properties\n"); printf(" Printout of Partial molar properties\n");
printf(" Name mu_i H_i_PM " printf(" Name mu_i H_i_PM "
" S_i_PM Cp_i_PM Vol_i_PM\n"); " S_i_PM Cp_i_PM Vol_i_PM\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = issp.speciesName(i); string sn = issp.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i],
HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]); HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]);

12
test_problems/cathermo/ims/IMSTester.cpp
View file

@ -50,8 +50,8 @@ int main(int argc, char** argv)
for (int j = 1; j < argc; j++) { for (int j = 1; j < argc; j++) {
tok = string(argv[j]); tok = string(argv[j]);
if (tok[0] == '-') { if (tok[0] == '-') {
int nopt = tok.size(); size_t nopt = tok.size();
for (int n = 1; n < nopt; n++) { for (size_t n = 1; n < nopt; n++) {
if (tok[n] == 'h') { if (tok[n] == 'h') {
printUsage(); printUsage();
exit(0); exit(0);
@ -99,7 +99,7 @@ int main(int argc, char** argv)
double mmw = ims.meanMolecularWeight(); double mmw = ims.meanMolecularWeight();
printf("mean molecular weight = %13.5g kg kmol-1\n", mmw); printf("mean molecular weight = %13.5g kg kmol-1\n", mmw);
int n = ims.nSpecies(); size_t n = ims.nSpecies();
double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20]; double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20];
double RT = GasConstant * Tkelvin; double RT = GasConstant * Tkelvin;
@ -110,7 +110,7 @@ int main(int argc, char** argv)
ims.getStandardVolumes(VoliSS); ims.getStandardVolumes(VoliSS);
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
HiSS[i] *= RT; HiSS[i] *= RT;
SiSS[i] *= RT; SiSS[i] *= RT;
CpiSS[i] *= GasConstant; CpiSS[i] *= GasConstant;
@ -119,7 +119,7 @@ int main(int argc, char** argv)
printf(" Printout of standard state properties\n"); printf(" Printout of standard state properties\n");
printf(" Name mu_i H_i_SS " printf(" Name mu_i H_i_SS "
" S_i_SS Cp_i_SS Vol_i_SS\n"); " S_i_SS Cp_i_SS Vol_i_SS\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = ims.speciesName(i); string sn = ims.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i],
HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]); HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]);
@ -137,7 +137,7 @@ int main(int argc, char** argv)
printf(" Printout of Partial molar properties\n"); printf(" Printout of Partial molar properties\n");
printf(" Name mu_i H_i_PM " printf(" Name mu_i H_i_PM "
" S_i_PM Cp_i_PM Vol_i_PM\n"); " S_i_PM Cp_i_PM Vol_i_PM\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = ims.speciesName(i); string sn = ims.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i],
HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]); HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]);

12
test_problems/cathermo/issp/ISSPTester.cpp
View file

@ -52,8 +52,8 @@ int main(int argc, char** argv)
for (int j = 1; j < argc; j++) { for (int j = 1; j < argc; j++) {
tok = string(argv[j]); tok = string(argv[j]);
if (tok[0] == '-') { if (tok[0] == '-') {
int nopt = tok.size(); size_t nopt = tok.size();
for (int n = 1; n < nopt; n++) { for (size_t n = 1; n < nopt; n++) {
if (tok[n] == 'h') { if (tok[n] == 'h') {
printUsage(); printUsage();
exit(0); exit(0);
@ -101,7 +101,7 @@ int main(int argc, char** argv)
double mmw = issp.meanMolecularWeight(); double mmw = issp.meanMolecularWeight();
printf("mean molecular weight = %13.5g kg kmol-1\n", mmw); printf("mean molecular weight = %13.5g kg kmol-1\n", mmw);
int n = issp.nSpecies(); size_t n = issp.nSpecies();
double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20]; double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20];
double RT = GasConstant * Tkelvin; double RT = GasConstant * Tkelvin;
@ -112,7 +112,7 @@ int main(int argc, char** argv)
issp.getStandardVolumes(VoliSS); issp.getStandardVolumes(VoliSS);
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
HiSS[i] *= RT; HiSS[i] *= RT;
SiSS[i] *= RT; SiSS[i] *= RT;
CpiSS[i] *= GasConstant; CpiSS[i] *= GasConstant;
@ -121,7 +121,7 @@ int main(int argc, char** argv)
printf(" Printout of standard state properties\n"); printf(" Printout of standard state properties\n");
printf(" Name mu_i H_i_SS " printf(" Name mu_i H_i_SS "
" S_i_SS Cp_i_SS Vol_i_SS\n"); " S_i_SS Cp_i_SS Vol_i_SS\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = issp.speciesName(i); string sn = issp.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i],
HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]); HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]);
@ -139,7 +139,7 @@ int main(int argc, char** argv)
printf(" Printout of Partial molar properties\n"); printf(" Printout of Partial molar properties\n");
printf(" Name mu_i H_i_PM " printf(" Name mu_i H_i_PM "
" S_i_PM Cp_i_PM Vol_i_PM\n"); " S_i_PM Cp_i_PM Vol_i_PM\n");
for (int i = 0; i < n; i++) { for (size_t i = 0; i < n; i++) {
string sn = issp.speciesName(i); string sn = issp.speciesName(i);
printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i], printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i],
HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]); HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]);

24
test_problems/cathermo/stoichSubSSTP/stoichSubSSTP.cpp
View file

@ -23,10 +23,6 @@ void printUsage()
int main(int argc, char** argv) int main(int argc, char** argv)
{ {
int retn = 0;
int i;
try { try {
//Cantera::ThermoPhase *tp = 0; //Cantera::ThermoPhase *tp = 0;
char iFile[80], file_ID[80]; char iFile[80], file_ID[80];
@ -39,7 +35,6 @@ int main(int argc, char** argv)
XML_Node* xm = get_XML_NameID("phase", file_ID, 0); XML_Node* xm = get_XML_NameID("phase", file_ID, 0);
StoichSubstanceSSTP* solid = new StoichSubstanceSSTP(*xm); StoichSubstanceSSTP* solid = new StoichSubstanceSSTP(*xm);
/* /*
* Load in and initialize the * Load in and initialize the
*/ */
@ -47,8 +42,7 @@ int main(int argc, char** argv)
//string id = "NaCl(S)"; //string id = "NaCl(S)";
//Cantera::ThermoPhase *solid = Cantera::newPhase(nacl_s, id); //Cantera::ThermoPhase *solid = Cantera::newPhase(nacl_s, id);
size_t nsp = solid->nSpecies();
int nsp = solid->nSpecies();
if (nsp != 1) { if (nsp != 1) {
throw CanteraError("","Should just be one species"); throw CanteraError("","Should just be one species");
} }
@ -83,7 +77,6 @@ int main(int argc, char** argv)
printf(" Data from http://webbook.nist.gov\n"); printf(" Data from http://webbook.nist.gov\n");
printf("\n"); printf("\n");
printf(" T, Pres, molarGibbs0, Enthalpy, Entropy, Cp ," printf(" T, Pres, molarGibbs0, Enthalpy, Entropy, Cp ,"
" -(G-H298)/T, H-H298 "); " -(G-H298)/T, H-H298 ");
printf("\n"); printf("\n");
@ -92,15 +85,13 @@ int main(int argc, char** argv)
" J/gmolK, J/gmol"); " J/gmolK, J/gmol");
printf("\n"); printf("\n");
for (i = 0; i < TTable.NPoints; i++) { for (size_t i = 0; i < TTable.NPoints; i++) {
T = TTable.T[i]; T = TTable.T[i];
// GasConstant is in J/kmol // GasConstant is in J/kmol
RT = GasConstant * T; RT = GasConstant * T;
pres = OneAtm; pres = OneAtm;
solid->setState_TP(T, pres); solid->setState_TP(T, pres);
/* /*
* Get the Standard State DeltaH * Get the Standard State DeltaH
@ -110,7 +101,6 @@ int main(int argc, char** argv)
solid->getEnthalpy_RT(enth_RT); solid->getEnthalpy_RT(enth_RT);
enth_NaCl = enth_RT[0] * RT * 1.0E-6; enth_NaCl = enth_RT[0] * RT * 1.0E-6;
solid->getChemPotentials(mu); solid->getChemPotentials(mu);
mu_NaCl = mu[0] * 1.0E-6; mu_NaCl = mu[0] * 1.0E-6;
@ -122,11 +112,6 @@ int main(int argc, char** argv)
solid->getCp_R(cp_r); solid->getCp_R(cp_r);
cp_NaCl = cp_r[0] * GasConstant * 1.0E-3; cp_NaCl = cp_r[0] * GasConstant * 1.0E-3;
/*
* Need the gas constant in kJ/gmolK
*/
// double rgas = 8.314472 * 1.0E-3;
double pbar = pres * 1.0E-5; double pbar = pres * 1.0E-5;
printf("%10g, %10g, %12g, %12g, %12g, %12g, %12g, %12g", printf("%10g, %10g, %12g, %12g, %12g, %12g, %12g, %12g",
@ -134,14 +119,9 @@ int main(int argc, char** argv)
printf("\n"); printf("\n");
} }
delete solid; delete solid;
solid = 0; solid = 0;
Cantera::appdelete(); Cantera::appdelete();
return retn;
} catch (CanteraError& err) { } catch (CanteraError& err) {
std::cout << err.what() << std::endl; std::cout << err.what() << std::endl;
Cantera::appdelete(); Cantera::appdelete();

7
test_problems/cxx_ex/equil_example1.cpp
View file

@ -18,12 +18,11 @@ using namespace Cantera;
template<class G, class V> template<class G, class V>
void makeEquilDataLabels(const G& gas, V& names) void makeEquilDataLabels(const G& gas, V& names)
{ {
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
names.resize(nsp + 2); names.resize(nsp + 2);
names[0] = "Temperature (K)"; names[0] = "Temperature (K)";
names[1] = "Pressure (Pa)"; names[1] = "Pressure (Pa)";
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
names[2+k] = gas.speciesName(k); names[2+k] = gas.speciesName(k);
} }
} }
@ -63,7 +62,7 @@ int equil_example1(int job)
//IdealGasMix gas("silane.cti", "silane"); //IdealGasMix gas("silane.cti", "silane");
IdealGasMix gas("silane.xml", "silane"); IdealGasMix gas("silane.xml", "silane");
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
int ntemps = 50; // number of temperatures int ntemps = 50; // number of temperatures
Array2D output(nsp+2, ntemps); Array2D output(nsp+2, ntemps);

9
test_problems/cxx_ex/example_utils.h
View file

@ -26,8 +26,8 @@ void saveSoln(double time, const G& gas, A& soln)
soln(1,back) = gas.temperature(); soln(1,back) = gas.temperature();
soln(2,back) = gas.density(); soln(2,back) = gas.density();
soln(3,back) = gas.pressure(); soln(3,back) = gas.pressure();
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
for (int k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
soln(4+k,back) = gas.moleFraction(k); soln(4+k,back) = gas.moleFraction(k);
} }
} }
@ -35,14 +35,13 @@ void saveSoln(double time, const G& gas, A& soln)
template<class G, class V> template<class G, class V>
void makeDataLabels(const G& gas, V& names) void makeDataLabels(const G& gas, V& names)
{ {
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
names.resize(nsp + 4); names.resize(nsp + 4);
names[0] = "time (s)"; names[0] = "time (s)";
names[1] = "Temperature (K)"; names[1] = "Temperature (K)";
names[2] = "Density (kg/m3)"; names[2] = "Density (kg/m3)";
names[3] = "Pressure (Pa)"; names[3] = "Pressure (Pa)";
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
names[4+k] = gas.speciesName(k); names[4+k] = gas.speciesName(k);
} }
} }

9
test_problems/cxx_ex/examples.cpp
View file

@ -64,15 +64,12 @@ int main(int argc, char** argv)
} }
} }
try { try {
int i = 0;
if (example_num == 0) { if (example_num == 0) {
int j; for (int j = 0; j < NUM_EXAMPLES; j++) {
for (j = 0; j < NUM_EXAMPLES; j++) { run_example(j, fex[j], 2);
i = run_example(j, fex[j], 2);
} }
} else if (example_num > 0 && example_num <= NUM_EXAMPLES) { } else if (example_num > 0 && example_num <= NUM_EXAMPLES) {
i = run_example(example_num-1, fex[example_num-1], 2); run_example(example_num-1, fex[example_num-1], 2);
} }
return 0; return 0;

2
test_problems/cxx_ex/kinetics_example1.cpp
View file

@ -48,7 +48,7 @@ int kinetics_example1(int job)
// set the state // set the state
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
int kk = gas.nSpecies(); size_t kk = gas.nSpecies();
// create a reactor // create a reactor
Reactor r; Reactor r;

2
test_problems/cxx_ex/kinetics_example2.cpp
View file

@ -36,7 +36,7 @@ int kinetics_example2(int job)
// create a GRI30 object // create a GRI30 object
GRI30 gas; GRI30 gas;
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
int kk = gas.nSpecies(); size_t kk = gas.nSpecies();
// create a reactor // create a reactor
Reactor r; Reactor r;

2
test_problems/cxx_ex/kinetics_example3.cpp
View file

@ -49,7 +49,7 @@ int kinetics_example3(int job)
// set the state // set the state
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
int kk = gas.nSpecies(); size_t kk = gas.nSpecies();
// create a reactor // create a reactor
ConstPressureReactor r; ConstPressureReactor r;

7
test_problems/cxx_ex/transport_example1.cpp
View file

@ -17,13 +17,12 @@ using std::endl;
template<class G, class V> template<class G, class V>
void makeTransportDataLabels(const G& gas, V& names) void makeTransportDataLabels(const G& gas, V& names)
{ {
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
names.resize(nsp + 3); names.resize(nsp + 3);
names[0] = "Temperature (K)"; names[0] = "Temperature (K)";
names[1] = "Viscosity ()"; names[1] = "Viscosity ()";
names[2] = "Thermal Conductivity (W/m-K)"; names[2] = "Thermal Conductivity (W/m-K)";
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
names[3+k] = gas.speciesName(k); names[3+k] = gas.speciesName(k);
} }
} }
@ -63,7 +62,7 @@ int transport_example1(int job)
Transport* tr = newTransportMgr("Mix", &gas); Transport* tr = newTransportMgr("Mix", &gas);
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
// create a 2D array to hold the outputs // create a 2D array to hold the outputs

7
test_problems/cxx_ex/transport_example2.cpp
View file

@ -18,13 +18,12 @@ using std::endl;
template<class G, class V> template<class G, class V>
void makeTransportDataLabels(const G& gas, V& names) void makeTransportDataLabels(const G& gas, V& names)
{ {
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
names.resize(nsp + 3); names.resize(nsp + 3);
names[0] = "Temperature (K)"; names[0] = "Temperature (K)";
names[1] = "Viscosity ()"; names[1] = "Viscosity ()";
names[2] = "Thermal Conductivity (W/m-K)"; names[2] = "Thermal Conductivity (W/m-K)";
int k; for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
names[3+k] = gas.speciesName(k); names[3+k] = gas.speciesName(k);
} }
} }
@ -64,7 +63,7 @@ int transport_example2(int job)
// multicomponent transport properties // multicomponent transport properties
Transport* tr = newTransportMgr("Multi", &gas); Transport* tr = newTransportMgr("Multi", &gas);
int nsp = gas.nSpecies(); size_t nsp = gas.nSpecies();
// create a 2D array to hold the outputs // create a 2D array to hold the outputs
int ntemps = 20; int ntemps = 20;

12
test_problems/diamondSurf/runDiamond.cpp
View file

@ -50,18 +50,18 @@ int main(int argc, char** argv)
XML_Node* const xg = xc->findNameID("phase", "gas"); XML_Node* const xg = xc->findNameID("phase", "gas");
ThermoPhase* gasTP = newPhase(*xg); ThermoPhase* gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies(); size_t nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl; cout << "Number of species = " << nsp << endl;
XML_Node* const xd = xc->findNameID("phase", "diamond"); XML_Node* const xd = xc->findNameID("phase", "diamond");
ThermoPhase* diamondTP = newPhase(*xd); ThermoPhase* diamondTP = newPhase(*xd);
int nsp_diamond = diamondTP->nSpecies(); size_t nsp_diamond = diamondTP->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl; cout << "Number of species in diamond = " << nsp_diamond << endl;
XML_Node* const xs = xc->findNameID("phase", "diamond_100"); XML_Node* const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase* diamond100TP = newPhase(*xs); ThermoPhase* diamond100TP = newPhase(*xs);
int nsp_d100 = diamond100TP->nSpecies(); size_t nsp_d100 = diamond100TP->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl; cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
vector<ThermoPhase*> phaseList; vector<ThermoPhase*> phaseList;
@ -70,7 +70,7 @@ int main(int argc, char** argv)
phaseList.push_back(diamond100TP); phaseList.push_back(diamond100TP);
InterfaceKinetics* iKin_ptr = new InterfaceKinetics(); InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr); importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions(); size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl; cout << "Number of reactions = " << nr << endl;
double x[20]; double x[20];
@ -88,9 +88,9 @@ int main(int argc, char** argv)
for (i = 0; i < 20; i++) { for (i = 0; i < 20; i++) {
x[i] = 0.0; x[i] = 0.0;
} }
int i0 = diamond100TP->speciesIndex("c6H*"); size_t i0 = diamond100TP->speciesIndex("c6H*");
x[i0] = 0.1; x[i0] = 0.1;
int i1 = diamond100TP->speciesIndex("c6HH"); size_t i1 = diamond100TP->speciesIndex("c6HH");
x[i1] = 0.9; x[i1] = 0.9;
diamond100TP->setState_TX(1200., x); diamond100TP->setState_TX(1200., x);

29
test_problems/fracCoeff/fracCoeff.cpp
View file

@ -34,7 +34,6 @@ int main(int argc, char** argv)
#ifdef _MSC_VER #ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT); _set_output_format(_TWO_DIGIT_EXPONENT);
#endif #endif
int i, k;
string infile = "frac.xml"; string infile = "frac.xml";
double x[10], kc[10]; double x[10], kc[10];
double cdot[10], ddot[10]; double cdot[10], ddot[10];
@ -46,26 +45,23 @@ int main(int argc, char** argv)
XML_Node* const xg = xc->findNameID("phase", "gas"); XML_Node* const xg = xc->findNameID("phase", "gas");
ThermoPhase* gasTP = newPhase(*xg); ThermoPhase* gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies(); size_t nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl; cout << "Number of species = " << nsp << endl;
vector<ThermoPhase*> phaseList; vector<ThermoPhase*> phaseList;
phaseList.push_back(gasTP); phaseList.push_back(gasTP);
GasKinetics* iKin_ptr = new GasKinetics(); GasKinetics* iKin_ptr = new GasKinetics();
importKinetics(*xg, phaseList, iKin_ptr); importKinetics(*xg, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions(); size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl; cout << "Number of reactions = " << nr << endl;
int iH2 = gasTP->speciesIndex("H2"); size_t iH2 = gasTP->speciesIndex("H2");
int iH = gasTP->speciesIndex("H"); size_t iH = gasTP->speciesIndex("H");
int iO2 = gasTP->speciesIndex("O2"); size_t iO2 = gasTP->speciesIndex("O2");
int iOH = gasTP->speciesIndex("OH"); size_t iOH = gasTP->speciesIndex("OH");
int iH2O = gasTP->speciesIndex("H2O"); size_t iH2O = gasTP->speciesIndex("H2O");
for (size_t i = 0; i < nsp; i++) {
for (i = 0; i < nsp; i++) {
x[i] = 0.0; x[i] = 0.0;
} }
x[iH2O] = 1.0/2.0; x[iH2O] = 1.0/2.0;
@ -80,7 +76,7 @@ int main(int argc, char** argv)
double src[20]; double src[20];
for (i = 0; i < 20; i++) { for (size_t i = 0; i < 20; i++) {
src[i] = 0.0; src[i] = 0.0;
} }
iKin_ptr->getNetProductionRates(src); iKin_ptr->getNetProductionRates(src);
@ -93,7 +89,7 @@ int main(int argc, char** argv)
iKin_ptr->getCreationRates(cdot); iKin_ptr->getCreationRates(cdot);
iKin_ptr->getDestructionRates(ddot); iKin_ptr->getDestructionRates(ddot);
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = gasTP->speciesName(k); string sss = gasTP->speciesName(k);
cout << k << " " << sss << " "; cout << k << " " << sss << " ";
printDbl(src[k]); printDbl(src[k]);
@ -101,7 +97,7 @@ int main(int argc, char** argv)
} }
printf("Creation Rates: \n"); printf("Creation Rates: \n");
for (k = 0; k < nsp - 1; k++) { for (size_t k = 0; k < nsp - 1; k++) {
string sss = gasTP->speciesName(k); string sss = gasTP->speciesName(k);
cout << k << " " << sss << " "; cout << k << " " << sss << " ";
cout << cdot[k] << " "; cout << cdot[k] << " ";
@ -116,7 +112,7 @@ int main(int argc, char** argv)
printf("Destruction Rates: \n"); printf("Destruction Rates: \n");
for (k = 0; k < nsp-1; k++) { for (size_t k = 0; k < nsp-1; k++) {
string sss = gasTP->speciesName(k); string sss = gasTP->speciesName(k);
cout << k << " " << sss << " "; cout << k << " " << sss << " ";
cout << ddot[k] << " "; cout << ddot[k] << " ";
@ -155,7 +151,6 @@ int main(int argc, char** argv)
printf("Kc[0] = %g\n", kc[0]); printf("Kc[0] = %g\n", kc[0]);
printf("Kc[1] = %g\n", kc[1]); printf("Kc[1] = %g\n", kc[1]);
delete(iKin_ptr); delete(iKin_ptr);
iKin_ptr = 0; iKin_ptr = 0;
delete(gasTP); delete(gasTP);

32
test_problems/mixGasTransport/mixGasTransport.cpp
View file

@ -35,14 +35,11 @@ int main(int argc, char** argv)
#ifdef _MSC_VER #ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT); _set_output_format(_TWO_DIGIT_EXPONENT);
#endif #endif
int k;
string infile = "diamond.xml"; string infile = "diamond.xml";
try { try {
IdealGasMix g("gri30.xml", "gri30_mix"); IdealGasMix g("gri30.xml", "gri30_mix");
int nsp = g.nSpecies(); size_t nsp = g.nSpecies();
double pres = 1.0E5; double pres = 1.0E5;
vector_fp Xset(nsp, 0.0); vector_fp Xset(nsp, 0.0);
Xset[0] = 0.269205 ; Xset[0] = 0.269205 ;
@ -101,10 +98,10 @@ int main(int argc, char** argv)
double T1 = 1500.; double T1 = 1500.;
double sum = 0.0; double sum = 0.0;
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sum += Xset[k]; sum += Xset[k];
} }
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
Xset[k] /= sum; Xset[k] /= sum;
} }
@ -127,11 +124,9 @@ int main(int argc, char** argv)
double T3 = 1400.; double T3 = 1400.;
vector_fp grad_T(3, 0.0); vector_fp grad_T(3, 0.0);
Array2D grad_X(nsp, 2, 0.0); Array2D grad_X(nsp, 2, 0.0);
for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
grad_X(k,0) = (X2set[k] - Xset[k])/dist; grad_X(k,0) = (X2set[k] - Xset[k])/dist;
grad_X(k,1) = (X3set[k] - Xset[k])/dist; grad_X(k,1) = (X3set[k] - Xset[k])/dist;
} }
@ -141,28 +136,23 @@ int main(int argc, char** argv)
int log_level = 0; int log_level = 0;
Transport* tran = newTransportMgr("Mix", &g, log_level=0); Transport* tran = newTransportMgr("Mix", &g, log_level=0);
MixTransport* tranMix = dynamic_cast<MixTransport*>(tran); MixTransport* tranMix = dynamic_cast<MixTransport*>(tran);
g.setState_TPX(1500.0, pres, DATA_PTR(Xset)); g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
vector_fp mixDiffs(nsp, 0.0); vector_fp mixDiffs(nsp, 0.0);
tranMix->getMixDiffCoeffs(DATA_PTR(mixDiffs)); tranMix->getMixDiffCoeffs(DATA_PTR(mixDiffs));
printf(" Dump of the mixture Diffusivities:\n"); printf(" Dump of the mixture Diffusivities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]); printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
} }
vector_fp specVisc(nsp, 0.0); vector_fp specVisc(nsp, 0.0);
tranMix->getSpeciesViscosities(DATA_PTR(specVisc)); tranMix->getSpeciesViscosities(DATA_PTR(specVisc));
printf(" Dump of the species viscosities:\n"); printf(" Dump of the species viscosities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]); printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]);
} }
@ -170,13 +160,13 @@ int main(int argc, char** argv)
vector_fp thermDiff(nsp, 0.0); vector_fp thermDiff(nsp, 0.0);
tranMix->getThermalDiffCoeffs(DATA_PTR(thermDiff)); tranMix->getThermalDiffCoeffs(DATA_PTR(thermDiff));
printf(" Dump of the Thermal Diffusivities :\n"); printf(" Dump of the Thermal Diffusivities :\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), thermDiff[k]); printf(" %15s %13.5g\n", sss.c_str(), thermDiff[k]);
} }
printf("Viscosity and thermal Cond vs. T\n"); printf("Viscosity and thermal Cond vs. T\n");
for (k = 0; k < 10; k++) { for (size_t k = 0; k < 10; k++) {
T1 = 400. + 100. * k; T1 = 400. + 100. * k;
g.setState_TPX(T1, pres, DATA_PTR(Xset)); g.setState_TPX(T1, pres, DATA_PTR(Xset));
double visc = tran->viscosity(); double visc = tran->viscosity();
@ -190,7 +180,7 @@ int main(int argc, char** argv)
printf("Binary Diffusion Coefficients H2 vs species\n"); printf("Binary Diffusion Coefficients H2 vs species\n");
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0)); tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0)); printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
} }
@ -200,7 +190,7 @@ int main(int argc, char** argv)
tranMix->getMobilities(DATA_PTR(specMob)); tranMix->getMobilities(DATA_PTR(specMob));
printf(" Dump of the species mobilities:\n"); printf(" Dump of the species mobilities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), specMob[k]); printf(" %15s %13.5g\n", sss.c_str(), specMob[k]);
} }
@ -214,7 +204,7 @@ int main(int argc, char** argv)
double sum2 = 0.0; double sum2 = 0.0;
double max1 = 0.0; double max1 = 0.0;
double max2 = 0.0; double max2 = 0.0;
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g %13.5g\n", sss.c_str(), fluxes(k,0), fluxes(k,1)); printf(" %15s %13.5g %13.5g\n", sss.c_str(), fluxes(k,0), fluxes(k,1));
sum1 += fluxes(k,0); sum1 += fluxes(k,0);

40
test_problems/multiGasTransport/multiGasTransport.cpp
View file

@ -43,14 +43,11 @@ int main(int argc, char** argv)
#ifdef _MSC_VER #ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT); _set_output_format(_TWO_DIGIT_EXPONENT);
#endif #endif
int k;
string infile = "diamond.xml"; string infile = "diamond.xml";
try { try {
IdealGasMix g("gri30.xml", "gri30_mix"); IdealGasMix g("gri30.xml", "gri30_mix");
int nsp = g.nSpecies(); size_t nsp = g.nSpecies();
double pres = 1.0E5; double pres = 1.0E5;
vector_fp Xset(nsp, 0.0); vector_fp Xset(nsp, 0.0);
Xset[0] = 0.269205 ; Xset[0] = 0.269205 ;
@ -109,10 +106,10 @@ int main(int argc, char** argv)
double T1 = 1500.; double T1 = 1500.;
double sum = 0.0; double sum = 0.0;
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
sum += Xset[k]; sum += Xset[k];
} }
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
Xset[k] /= sum; Xset[k] /= sum;
} }
@ -135,11 +132,9 @@ int main(int argc, char** argv)
double T3 = 1400.; double T3 = 1400.;
vector_fp grad_T(3, 0.0); vector_fp grad_T(3, 0.0);
Array2D grad_X(nsp, 2, 0.0); Array2D grad_X(nsp, 2, 0.0);
for (size_t k = 0; k < nsp; k++) {
for (k = 0; k < nsp; k++) {
grad_X(k,0) = (X2set[k] - Xset[k])/dist; grad_X(k,0) = (X2set[k] - Xset[k])/dist;
grad_X(k,1) = (X3set[k] - Xset[k])/dist; grad_X(k,1) = (X3set[k] - Xset[k])/dist;
} }
@ -149,28 +144,21 @@ int main(int argc, char** argv)
int log_level = 0; int log_level = 0;
Transport* tran = newTransportMgr("Multi", &g, log_level=0); Transport* tran = newTransportMgr("Multi", &g, log_level=0);
MultiTransport* tranMix = dynamic_cast<MultiTransport*>(tran); MultiTransport* tranMix = dynamic_cast<MultiTransport*>(tran);
g.setState_TPX(1500.0, pres, DATA_PTR(Xset)); g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
vector_fp mixDiffs(nsp, 0.0); vector_fp mixDiffs(nsp, 0.0);
tranMix->getMixDiffCoeffs(DATA_PTR(mixDiffs)); tranMix->getMixDiffCoeffs(DATA_PTR(mixDiffs));
printf(" Dump of the mixture Diffusivities:\n"); printf(" Dump of the mixture Diffusivities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]); printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
} }
vector_fp specVisc(nsp, 0.0); vector_fp specVisc(nsp, 0.0);
tranMix->getSpeciesViscosities(DATA_PTR(specVisc)); tranMix->getSpeciesViscosities(DATA_PTR(specVisc));
printf(" Dump of the species viscosities:\n"); printf(" Dump of the species viscosities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]); printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]);
} }
@ -178,14 +166,14 @@ int main(int argc, char** argv)
vector_fp thermDiff(nsp, 0.0); vector_fp thermDiff(nsp, 0.0);
tranMix->getThermalDiffCoeffs(DATA_PTR(thermDiff)); tranMix->getThermalDiffCoeffs(DATA_PTR(thermDiff));
printf(" Dump of the Thermal Diffusivities :\n"); printf(" Dump of the Thermal Diffusivities :\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
double ddd = cutoff(thermDiff[k]); double ddd = cutoff(thermDiff[k]);
printf(" %15s %13.5g\n", sss.c_str(), ddd); printf(" %15s %13.5g\n", sss.c_str(), ddd);
} }
printf("Viscosity and thermal Cond vs. T\n"); printf("Viscosity and thermal Cond vs. T\n");
for (k = 0; k < 10; k++) { for (size_t k = 0; k < 10; k++) {
T1 = 400. + 100. * k; T1 = 400. + 100. * k;
g.setState_TPX(T1, pres, DATA_PTR(Xset)); g.setState_TPX(T1, pres, DATA_PTR(Xset));
double visc = tran->viscosity(); double visc = tran->viscosity();
@ -199,23 +187,21 @@ int main(int argc, char** argv)
printf("Binary Diffusion Coefficients H2 vs species\n"); printf("Binary Diffusion Coefficients H2 vs species\n");
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0)); tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0)); printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
} }
vector_fp specMob(nsp, 0.0); vector_fp specMob(nsp, 0.0);
//tranMix->getMobilities(DATA_PTR(specMob)); //tranMix->getMobilities(DATA_PTR(specMob));
printf(" Dump of the species mobilities:\n"); printf(" Dump of the species mobilities:\n");
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), specMob[k]); printf(" %15s %13.5g\n", sss.c_str(), specMob[k]);
} }
Array2D fluxes(nsp, 2, 0.0); Array2D fluxes(nsp, 2, 0.0);
tranMix->getSpeciesFluxes(2, DATA_PTR(grad_T), nsp, tranMix->getSpeciesFluxes(2, DATA_PTR(grad_T), nsp,
grad_X.ptrColumn(0), nsp, fluxes.ptrColumn(0)); grad_X.ptrColumn(0), nsp, fluxes.ptrColumn(0));
printf(" Dump of the species fluxes:\n"); printf(" Dump of the species fluxes:\n");
@ -223,7 +209,7 @@ int main(int argc, char** argv)
double sum2 = 0.0; double sum2 = 0.0;
double max1 = 0.0; double max1 = 0.0;
double max2 = 0.0; double max2 = 0.0;
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
double ddd = cutoff(fluxes(k,0)); double ddd = cutoff(fluxes(k,0));
double eee = cutoff(fluxes(k,1)); double eee = cutoff(fluxes(k,1));
@ -251,17 +237,15 @@ int main(int argc, char** argv)
printf("sum in y direction = 0\n"); printf("sum in y direction = 0\n");
} }
Array2D MDdiff(nsp, nsp, 0.0); Array2D MDdiff(nsp, nsp, 0.0);
printf("Multicomponent Diffusion Coefficients H2 vs species\n"); printf("Multicomponent Diffusion Coefficients H2 vs species\n");
tranMix->getMultiDiffCoeffs(nsp, MDdiff.ptrColumn(0)); tranMix->getMultiDiffCoeffs(nsp, MDdiff.ptrColumn(0));
for (k = 0; k < nsp; k++) { for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0)); printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0));
} }
} catch (CanteraError& err) { } catch (CanteraError& err) {
std::cout << err.what() << std::endl; std::cout << err.what() << std::endl;
return -1; return -1;

26
test_problems/negATest/negATest.cpp
View file

@ -18,7 +18,7 @@ int main(int argc, char** argv)
} }
std::string infile(argv[1]); std::string infile(argv[1]);
int i; size_t i;
double x[20]; double x[20];
double cdot[20], ddot[20]; double cdot[20], ddot[20];
@ -28,7 +28,7 @@ int main(int argc, char** argv)
XML_Node* const xg = xc->findNameID("phase", "air"); XML_Node* const xg = xc->findNameID("phase", "air");
ThermoPhase* gasTP = newPhase(*xg); ThermoPhase* gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies(); size_t nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl; cout << "Number of species = " << nsp << endl;
@ -36,15 +36,15 @@ int main(int argc, char** argv)
phaseList.push_back(gasTP); phaseList.push_back(gasTP);
GasKinetics* iKin_ptr = new GasKinetics(); GasKinetics* iKin_ptr = new GasKinetics();
importKinetics(*xg, phaseList, iKin_ptr); importKinetics(*xg, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions(); size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl; cout << "Number of reactions = " << nr << endl;
int iH = gasTP->speciesIndex("H"); size_t iH = gasTP->speciesIndex("H");
int iO2 = gasTP->speciesIndex("O2"); size_t iO2 = gasTP->speciesIndex("O2");
int iH2O = gasTP->speciesIndex("H2O"); size_t iH2O = gasTP->speciesIndex("H2O");
int iNH = gasTP->speciesIndex("NH"); size_t iNH = gasTP->speciesIndex("NH");
int iNO = gasTP->speciesIndex("NO"); size_t iNO = gasTP->speciesIndex("NO");
int iN2O = gasTP->speciesIndex("N2O"); size_t iN2O = gasTP->speciesIndex("N2O");
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
x[i] = 0.0; x[i] = 0.0;
@ -69,10 +69,10 @@ int main(int argc, char** argv)
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
string sSt = gasTP->speciesName(i); string sSt = gasTP->speciesName(i);
printf("rop [ %d:%s ] = %g \n", i, sSt.c_str(), src[i]); printf("rop [ %d:%s ] = %g \n", (int) i, sSt.c_str(), src[i]);
} }
int nReactions = iKin_ptr->nReactions(); size_t nReactions = iKin_ptr->nReactions();
cout << "number of reactions = " << nReactions << endl; cout << "number of reactions = " << nReactions << endl;
double fwd_rop[20]; double fwd_rop[20];
@ -80,8 +80,8 @@ int main(int argc, char** argv)
iKin_ptr->getFwdRatesOfProgress(fwd_rop); iKin_ptr->getFwdRatesOfProgress(fwd_rop);
iKin_ptr->getRevRatesOfProgress(rev_rop); iKin_ptr->getRevRatesOfProgress(rev_rop);
for (i = 0; i < nReactions; i++) { for (i = 0; i < nReactions; i++) {
printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", i, fwd_rop[i], printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", (int) i,
i, rev_rop[i]); fwd_rop[i], (int) i, rev_rop[i]);
} }

8
test_problems/rankine_democxx/rankine.cpp
View file

@ -28,11 +28,9 @@ void saveState(F& fluid, string name)
void printStates() void printStates()
{ {
string name; size_t nStates = states.size();
int n; for (size_t n = 0; n < nStates; n++) {
int nStates = states.size(); string name = states[n];
for (n = 0; n < nStates; n++) {
name = states[n];
printf(" %5s %10.6g %10.6g %12.6g %12.6g %5.2g \n", printf(" %5s %10.6g %10.6g %12.6g %12.6g %5.2g \n",
name.c_str(), T[name], P[name], h[name], s[name], x[name]); name.c_str(), T[name], P[name], h[name], s[name], x[name]);
} }

17
test_problems/shared/TemperatureTable.h
View file

@ -23,23 +23,23 @@ class TemperatureTable
{ {
public: public:
int NPoints; size_t NPoints;
bool Include298; bool Include298;
double Tlow; //!< Min temperature for thermo data fit double Tlow; //!< Min temperature for thermo data fit
double Thigh; //!< Max temperature for thermo table double Thigh; //!< Max temperature for thermo table
double DeltaT; double DeltaT;
vector<double> T; vector<double> T;
int numAddedTs; size_t numAddedTs;
vector<double> AddedTempVector; vector<double> AddedTempVector;
public: public:
/* /*
* Default constructor for TemperatureTable() * Default constructor for TemperatureTable()
*/ */
TemperatureTable(const int nPts = 14, TemperatureTable(const size_t nPts = 14,
const bool inc298 = true, const bool inc298 = true,
const double tlow = 300., const double tlow = 300.,
const double deltaT = 100., const double deltaT = 100.,
const int numAdded = 0, const size_t numAdded = 0,
const double* addedTempVector = 0) : const double* addedTempVector = 0) :
NPoints(nPts), NPoints(nPts),
Include298(inc298), Include298(inc298),
@ -48,14 +48,13 @@ public:
T(0), T(0),
numAddedTs(numAdded) { numAddedTs(numAdded) {
/****************************/ /****************************/
int i;
AddedTempVector.resize(numAdded, 0.0); AddedTempVector.resize(numAdded, 0.0);
for (int i = 0; i < numAdded; i++) { for (size_t i = 0; i < numAdded; i++) {
AddedTempVector[i] = addedTempVector[i]; AddedTempVector[i] = addedTempVector[i];
} }
T.resize(NPoints, 0.0); T.resize(NPoints, 0.0);
double TCurrent = Tlow; double TCurrent = Tlow;
for (i = 0; i < NPoints; i++) { for (size_t i = 0; i < NPoints; i++) {
T[i] = TCurrent; T[i] = TCurrent;
TCurrent += DeltaT; TCurrent += DeltaT;
} }
@ -65,7 +64,7 @@ public:
} }
if (numAdded > 0) { if (numAdded > 0) {
T.resize(NPoints+numAdded, 0.0); T.resize(NPoints+numAdded, 0.0);
for (i = 0; i < numAdded; i++) { for (size_t i = 0; i < numAdded; i++) {
T[i+NPoints] = addedTempVector[i]; T[i+NPoints] = addedTempVector[i];
} }
NPoints += numAdded; NPoints += numAdded;
@ -97,7 +96,7 @@ public:
/* /*
* size() * size()
*/ */
int size() { size_t size() {
return NPoints; return NPoints;
} }
/***********************************************************************/ /***********************************************************************/

40
test_problems/surfSolverTest/surfaceSolver.cpp
View file

@ -55,7 +55,7 @@ void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, do
double p = gasTP->pressure(); double p = gasTP->pressure();
oooo << "Gas Temperature = " << Temp << endl; oooo << "Gas Temperature = " << Temp << endl;
oooo << "Gas Pressure = " << p << endl; oooo << "Gas Pressure = " << p << endl;
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 0); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 0);
oooo << "Gas Phase: " << gasPhaseName << " " oooo << "Gas Phase: " << gasPhaseName << " "
<< "(" << kstart << ")" << endl; << "(" << kstart << ")" << endl;
oooo << " Name " oooo << " Name "
@ -63,11 +63,11 @@ void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, do
oooo << " " oooo << " "
<< " (kmol/m^3) (kmol/m^2/s) " << endl; << " (kmol/m^3) (kmol/m^2/s) " << endl;
double sum = 0.0; double sum = 0.0;
int nspGas = gasTP->nSpecies(); size_t nspGas = gasTP->nSpecies();
for (int k = 0; k < nspGas; k++) { for (size_t k = 0; k < nspGas; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(k, 0); kstart = iKin_ptr->kineticsSpeciesIndex(k, 0);
sprintf(buf, "%4d %24s %14.3g %14.3g %14.3e\n", sprintf(buf, "%4d %24s %14.3g %14.3g %14.3e\n",
k, gasTP->speciesName(k).c_str(), (int) k, gasTP->speciesName(k).c_str(),
C[k], x[k], src[kstart]); C[k], x[k], src[kstart]);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -86,7 +86,7 @@ void printBulk(ostream& oooo,
string bulkParticlePhaseName = bulkPhaseTP->id(); string bulkParticlePhaseName = bulkPhaseTP->id();
bulkPhaseTP->getMoleFractions(x); bulkPhaseTP->getMoleFractions(x);
bulkPhaseTP->getConcentrations(C); bulkPhaseTP->getConcentrations(C);
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 1); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 1);
double dens = bulkPhaseTP->density(); double dens = bulkPhaseTP->density();
oooo << "Bulk Phase: " << bulkParticlePhaseName << " " oooo << "Bulk Phase: " << bulkParticlePhaseName << " "
<< "(" << kstart << ")" << endl; << "(" << kstart << ")" << endl;
@ -101,11 +101,11 @@ void printBulk(ostream& oooo,
double sum = 0.0; double sum = 0.0;
double Wsum = 0.0; double Wsum = 0.0;
const vector_fp& molecW = bulkPhaseTP->molecularWeights(); const vector_fp& molecW = bulkPhaseTP->molecularWeights();
int nspBulk = bulkPhaseTP->nSpecies(); size_t nspBulk = bulkPhaseTP->nSpecies();
for (int k = 0; k < nspBulk; k++) { for (size_t k = 0; k < nspBulk; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(k, 1); kstart = iKin_ptr->kineticsSpeciesIndex(k, 1);
sprintf(buf, "%4d %24s %14.3g %14.3g %14.3e\n", sprintf(buf, "%4d %24s %14.3g %14.3g %14.3e\n",
k, bulkPhaseTP->speciesName(k).c_str(), (int) k, bulkPhaseTP->speciesName(k).c_str(),
C[k], x[k], src[kstart]); C[k], x[k], src[kstart]);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -131,7 +131,7 @@ void printSurf(ostream& oooo,
char buf[256]; char buf[256];
string surfParticlePhaseName = surfPhaseTP->id(); string surfParticlePhaseName = surfPhaseTP->id();
surfPhaseTP->getMoleFractions(x); surfPhaseTP->getMoleFractions(x);
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 2); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
oooo << "Surface Phase: " << surfParticlePhaseName oooo << "Surface Phase: " << surfParticlePhaseName
<< " (" << kstart << ")" << endl; << " (" << kstart << ")" << endl;
double Temp = surfPhaseTP->temperature(); double Temp = surfPhaseTP->temperature();
@ -141,15 +141,15 @@ void printSurf(ostream& oooo,
oooo << " Name " oooo << " Name "
<< " Coverage SrcRate " << endl; << " Coverage SrcRate " << endl;
double sum = 0.0; double sum = 0.0;
int nspSurf = surfPhaseTP->nSpecies(); size_t nspSurf = surfPhaseTP->nSpecies();
for (int k = 0; k < nspSurf; k++) { for (size_t k = 0; k < nspSurf; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(0, 2); kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
double srcK = src[kstart]; double srcK = src[kstart];
if (fabs(srcK) < 1.0E-7) { if (fabs(srcK) < 1.0E-7) {
srcK = 0.0; srcK = 0.0;
} }
sprintf(buf, "%4d %24s %14.3g %14.3e\n", sprintf(buf, "%4d %24s %14.3g %14.3e\n",
k, surfPhaseTP->speciesName(k).c_str(), (int) k, surfPhaseTP->speciesName(k).c_str(),
x[k], srcK); x[k], srcK);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -236,7 +236,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* gasTP = newPhase(*xg); ThermoPhase* gasTP = newPhase(*xg);
int nspGas = gasTP->nSpecies(); size_t nspGas = gasTP->nSpecies();
cout << "Number of species = " << nspGas << endl; cout << "Number of species = " << nspGas << endl;
XML_Node* const xd = XML_Node* const xd =
@ -247,7 +247,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* bulkPhaseTP = newPhase(*xd); ThermoPhase* bulkPhaseTP = newPhase(*xd);
int nspBulk = bulkPhaseTP->nSpecies(); size_t nspBulk = bulkPhaseTP->nSpecies();
cout << "Number of species in bulk phase named " << cout << "Number of species in bulk phase named " <<
bulkParticlePhaseName << " = " << nspBulk << endl; bulkParticlePhaseName << " = " << nspBulk << endl;
@ -260,7 +260,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* surfPhaseTP = newPhase(*xs); ThermoPhase* surfPhaseTP = newPhase(*xs);
int nsp_d100 = surfPhaseTP->nSpecies(); size_t nsp_d100 = surfPhaseTP->nSpecies();
cout << "Number of species in surface phase, " << surfParticlePhaseName cout << "Number of species in surface phase, " << surfParticlePhaseName
<< " = " << nsp_d100 << endl; << " = " << nsp_d100 << endl;
@ -271,7 +271,7 @@ int main(int argc, char** argv)
InterfaceKinetics* iKin_ptr = new InterfaceKinetics(); InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr); importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions(); size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl; cout << "Number of reactions = " << nr << endl;
double x[MSSIZE], p = OneAtm; double x[MSSIZE], p = OneAtm;
@ -301,12 +301,12 @@ int main(int argc, char** argv)
x[i] = 0.0; x[i] = 0.0;
} }
if (ProblemNumber == 0) { if (ProblemNumber == 0) {
int i0 = surfPhaseTP->speciesIndex("c6H*"); size_t i0 = surfPhaseTP->speciesIndex("c6H*");
if (i0 >= 0) { if (i0 != npos) {
x[i0] = 0.1; x[i0] = 0.1;
} }
int i1 = surfPhaseTP->speciesIndex("c6HH"); size_t i1 = surfPhaseTP->speciesIndex("c6HH");
if (i1 >= 0) { if (i1 != npos) {
x[i1] = 0.9; x[i1] = 0.9;
} }
surfPhaseTP->setState_TX(1200., x); surfPhaseTP->setState_TX(1200., x);

42
test_problems/surfSolverTest/surfaceSolver2.cpp
View file

@ -53,7 +53,7 @@ void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, do
double p = gasTP->pressure(); double p = gasTP->pressure();
oooo << "Gas Temperature = " << Temp << endl; oooo << "Gas Temperature = " << Temp << endl;
oooo << "Gas Pressure = " << p << endl; oooo << "Gas Pressure = " << p << endl;
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 0); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 0);
oooo << "Gas Phase: " << gasPhaseName << " " oooo << "Gas Phase: " << gasPhaseName << " "
<< "(" << kstart << ")" << endl; << "(" << kstart << ")" << endl;
oooo << " Name " oooo << " Name "
@ -61,11 +61,11 @@ void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, do
oooo << " " oooo << " "
<< " (kmol/m^3) (kmol/m^2/s) " << endl; << " (kmol/m^3) (kmol/m^2/s) " << endl;
double sum = 0.0; double sum = 0.0;
int nspGas = gasTP->nSpecies(); size_t nspGas = gasTP->nSpecies();
for (int k = 0; k < nspGas; k++) { for (size_t k = 0; k < nspGas; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(k, 0); kstart = iKin_ptr->kineticsSpeciesIndex(k, 0);
sprintf(buf, "%4d %24s %14g %14g %14e\n", sprintf(buf, "%4d %24s %14g %14g %14e\n",
k, gasTP->speciesName(k).c_str(), (int) k, gasTP->speciesName(k).c_str(),
C[k], x[k], src[kstart]); C[k], x[k], src[kstart]);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -85,7 +85,7 @@ void printBulk(ostream& oooo,ThermoPhase* bulkPhaseTP, InterfaceKinetics* iKin_p
string bulkParticlePhaseName = bulkPhaseTP->id(); string bulkParticlePhaseName = bulkPhaseTP->id();
bulkPhaseTP->getMoleFractions(x); bulkPhaseTP->getMoleFractions(x);
bulkPhaseTP->getConcentrations(C); bulkPhaseTP->getConcentrations(C);
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 1); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 1);
double dens = bulkPhaseTP->density(); double dens = bulkPhaseTP->density();
oooo << "Bulk Phase: " << bulkParticlePhaseName << " " oooo << "Bulk Phase: " << bulkParticlePhaseName << " "
<< "(" << kstart << ")" << endl; << "(" << kstart << ")" << endl;
@ -100,11 +100,11 @@ void printBulk(ostream& oooo,ThermoPhase* bulkPhaseTP, InterfaceKinetics* iKin_p
double sum = 0.0; double sum = 0.0;
double Wsum = 0.0; double Wsum = 0.0;
const vector_fp& molecW = bulkPhaseTP->molecularWeights(); const vector_fp& molecW = bulkPhaseTP->molecularWeights();
int nspBulk = bulkPhaseTP->nSpecies(); size_t nspBulk = bulkPhaseTP->nSpecies();
for (int k = 0; k < nspBulk; k++) { for (size_t k = 0; k < nspBulk; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(k, 1); kstart = iKin_ptr->kineticsSpeciesIndex(k, 1);
sprintf(buf, "%4d %24s %14g %14g %14e\n", sprintf(buf, "%4d %24s %14g %14g %14e\n",
k, bulkPhaseTP->speciesName(k).c_str(), (int) k, bulkPhaseTP->speciesName(k).c_str(),
C[k], x[k], src[kstart]); C[k], x[k], src[kstart]);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -130,7 +130,7 @@ void printSurf(ostream& oooo, ThermoPhase* surfPhaseTP,
oooo.precision(3); oooo.precision(3);
string surfParticlePhaseName = surfPhaseTP->id(); string surfParticlePhaseName = surfPhaseTP->id();
surfPhaseTP->getMoleFractions(x); surfPhaseTP->getMoleFractions(x);
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 2); size_t kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
oooo << "Surface Phase: " << surfParticlePhaseName oooo << "Surface Phase: " << surfParticlePhaseName
<< " (" << kstart << ")" << endl; << " (" << kstart << ")" << endl;
double Temp = surfPhaseTP->temperature(); double Temp = surfPhaseTP->temperature();
@ -140,15 +140,15 @@ void printSurf(ostream& oooo, ThermoPhase* surfPhaseTP,
oooo << " Name " oooo << " Name "
<< " Coverage SrcRate " << endl; << " Coverage SrcRate " << endl;
double sum = 0.0; double sum = 0.0;
int nspSurf = surfPhaseTP->nSpecies(); size_t nspSurf = surfPhaseTP->nSpecies();
for (int k = 0; k < nspSurf; k++) { for (size_t k = 0; k < nspSurf; k++) {
kstart = iKin_ptr->kineticsSpeciesIndex(0, 2); kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
double srcK = src[kstart]; double srcK = src[kstart];
if (fabs(srcK) < 1.0E-8) { if (fabs(srcK) < 1.0E-8) {
srcK = 0.0; srcK = 0.0;
} }
sprintf(buf, "%4d %24s %14g %14e\n", sprintf(buf, "%4d %24s %14g %14e\n",
k, surfPhaseTP->speciesName(k).c_str(), (int) k, surfPhaseTP->speciesName(k).c_str(),
x[k], srcK); x[k], srcK);
oooo << buf; oooo << buf;
sum += x[k]; sum += x[k];
@ -232,7 +232,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* gasTP = newPhase(*xg); ThermoPhase* gasTP = newPhase(*xg);
int nspGas = gasTP->nSpecies(); size_t nspGas = gasTP->nSpecies();
cout << "Number of species = " << nspGas << endl; cout << "Number of species = " << nspGas << endl;
XML_Node* const xd = XML_Node* const xd =
@ -243,7 +243,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* bulkPhaseTP = newPhase(*xd); ThermoPhase* bulkPhaseTP = newPhase(*xd);
int nspBulk = bulkPhaseTP->nSpecies(); size_t nspBulk = bulkPhaseTP->nSpecies();
cout << "Number of species in bulk phase named " << cout << "Number of species in bulk phase named " <<
bulkParticlePhaseName << " = " << nspBulk << endl; bulkParticlePhaseName << " = " << nspBulk << endl;
@ -257,7 +257,7 @@ int main(int argc, char** argv)
exit(-1); exit(-1);
} }
ThermoPhase* surfPhaseTP = newPhase(*xs); ThermoPhase* surfPhaseTP = newPhase(*xs);
int nsp_d100 = surfPhaseTP->nSpecies(); size_t nsp_d100 = surfPhaseTP->nSpecies();
cout << "Number of species in surface phase, " << surfParticlePhaseName cout << "Number of species in surface phase, " << surfParticlePhaseName
<< " = " << nsp_d100 << endl; << " = " << nsp_d100 << endl;
@ -270,7 +270,7 @@ int main(int argc, char** argv)
InterfaceKinetics* iKin_ptr = new InterfaceKinetics(); InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr); importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions(); size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl; cout << "Number of reactions = " << nr << endl;
ofstream ofile("results2.txt"); ofstream ofile("results2.txt");
@ -279,7 +279,7 @@ int main(int argc, char** argv)
// create a second copy of the same surface phase // create a second copy of the same surface phase
// (this is a made up problem btw to check the software capability) // (this is a made up problem btw to check the software capability)
ThermoPhase* surfPhaseTP2 = newPhase(*xs); ThermoPhase* surfPhaseTP2 = newPhase(*xs);
int nsp2 = surfPhaseTP2->nSpecies(); size_t nsp2 = surfPhaseTP2->nSpecies();
string pname = surfPhaseTP2->id(); string pname = surfPhaseTP2->id();
cout << "Number of species in 2nd surface phase, " << pname cout << "Number of species in 2nd surface phase, " << pname
<< " = " << nsp2 << endl; << " = " << nsp2 << endl;
@ -322,12 +322,12 @@ int main(int argc, char** argv)
x[i] = 0.0; x[i] = 0.0;
} }
if (ProblemNumber == 0) { if (ProblemNumber == 0) {
int i0 = surfPhaseTP->speciesIndex("c6H*"); size_t i0 = surfPhaseTP->speciesIndex("c6H*");
if (i0 >= 0) { if (i0 != npos) {
x[i0] = 0.1; x[i0] = 0.1;
} }
int i1 = surfPhaseTP->speciesIndex("c6HH"); size_t i1 = surfPhaseTP->speciesIndex("c6HH");
if (i1 >= 0) { if (i1 != npos) {
x[i1] = 0.9; x[i1] = 0.9;
} }
surfPhaseTP->setState_TX(1200., x); surfPhaseTP->setState_TX(1200., x);