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[test-problems] Replace legacy factory methods

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This commit is contained in:
Ingmar Schoegl
2023-03-06 18:02:07 -06:00
parent 85758763ff
commit dd8dba2bca
11 changed files with 47 additions and 64 deletions
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test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp
+8 -8
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@@ -14,18 +14,18 @@ void testProblem(int printLvl)
VCS_SOLVE::disableTiming();
// Create the phases
std::unique_ptr<ThermoPhase> LiSi_solid(newPhase("Li7Si3_latsol.yaml",
"Li7Si3_and_Interstitials(S)"));
std::unique_ptr<ThermoPhase> Li_liq(newPhase("Li7Si3_latsol.yaml", "Li(L)"));
std::unique_ptr<ThermoPhase> LiFixed(newPhase("Li7Si3_latsol.yaml", "LiFixed"));
MargulesVPSSTP salt("Li7Si3_latsol.yaml", "MoltenSalt_electrolyte");
auto LiSi_solid = newThermo("Li7Si3_latsol.yaml", "Li7Si3_and_Interstitials(S)");
auto Li_liq = newThermo("Li7Si3_latsol.yaml", "Li(L)");
auto LiFixed = newThermo("Li7Si3_latsol.yaml", "LiFixed");
shared_ptr<ThermoPhase> salt(new MargulesVPSSTP(
"Li7Si3_latsol.yaml", "MoltenSalt_electrolyte"));
// set states
vector_fp x(salt.nSpecies(), 0);
vector_fp x(salt->nSpecies(), 0);
x[0] = 0.7;
x[1] = 1.0 - x[0];
salt.setState_TPX(T, OneAtm, &x[0]);
salt->setState_TPX(T, OneAtm, &x[0]);
LiSi_solid->setState_TP(T, OneAtm);
int ee = static_cast<int>(LiSi_solid->nElements());
@@ -51,7 +51,7 @@ void testProblem(int printLvl)
MultiPhase mmm;
mmm.addPhase(&salt, 10.);
mmm.addPhase(salt.get(), 10.);
mmm.addPhase(LiSi_solid.get(), 1.);
mmm.addPhase(LiFixed.get(), 100.);
test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp
+12 -11
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@@ -85,15 +85,16 @@ int main(int argc, char** argv)
// Initialize the individual phases
HMWSoln hmw(inputFile, "NaCl_electrolyte_complex_shomate");
hmw.setName("NaCl_electrolyte");
size_t kk = hmw.nSpecies();
shared_ptr<ThermoPhase> hmw(new HMWSoln(
inputFile, "NaCl_electrolyte_complex_shomate"));
hmw->setName("NaCl_electrolyte");
size_t kk = hmw->nSpecies();
vector_fp Xmol(kk, 0.0);
size_t iH2OL = hmw.speciesIndex("H2O(L)");
size_t iH2OL = hmw->speciesIndex("H2O(L)");
Xmol[iH2OL] = 1.0;
hmw.setState_TPX(T, pres, Xmol.data());
hmw->setState_TPX(T, pres, Xmol.data());
ThermoPhase* gas = newPhase("NaCl_gas.yaml");
auto gas = newThermo("NaCl_gas.yaml");
kk = gas->nSpecies();
Xmol.resize(kk, 0.0);
@@ -105,16 +106,16 @@ int main(int argc, char** argv)
gas->setState_TPX(T, pres, Xmol.data());
StoichSubstance ss("NaCl_Solid.yaml");
ss.setState_TP(T, pres);
shared_ptr<ThermoPhase> ss(new StoichSubstance("NaCl_Solid.yaml"));
ss->setState_TP(T, pres);
// Construct the multiphase object
MultiPhase* mp = new MultiPhase();
mp->addPhase(&hmw, 2.0);
mp->addPhase(gas, 4.0);
mp->addPhase(&ss, 5.0);
mp->addPhase(hmw.get(), 2.0);
mp->addPhase(gas.get(), 4.0);
mp->addPhase(ss.get(), 5.0);
try {
test_problems/cathermo/HMW_graph_CpvT/HMW_graph_CpvT.cpp
+1 -3
View File
@@ -22,7 +22,7 @@ int main(int argc, char** argv)
double Cp0_R[20], pmCp[20];
HMWSoln* HMW = new HMWSoln(iFile, "NaCl_electrolyte");
ThermoPhase* solid = newPhase("NaCl_Solid.yaml", "NaCl(S)");
auto solid = newThermo("NaCl_Solid.yaml", "NaCl(S)");
size_t nsp = HMW->nSpecies();
double mf[100];
@@ -219,8 +219,6 @@ int main(int argc, char** argv)
delete HMW;
HMW = 0;
delete solid;
solid = 0;
Cantera::appdelete();
return retn;
test_problems/cathermo/HMW_graph_GvT/HMW_graph_GvT.cpp
+1 -3
View File
@@ -30,7 +30,7 @@ int main(int argc, char** argv)
*/
string nacl_s = "NaCl_Solid.yaml";
string id = "NaCl(S)";
Cantera::ThermoPhase* solid = Cantera::newPhase(nacl_s, id);
auto solid = Cantera::newThermo(nacl_s, id);
size_t nsp = HMW->nSpecies();
double acMol[100];
@@ -212,8 +212,6 @@ int main(int argc, char** argv)
delete HMW;
HMW = 0;
delete solid;
solid = 0;
Cantera::appdelete();
return retn;
test_problems/cathermo/HMW_graph_HvT/HMW_graph_HvT.cpp
+1 -3
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@@ -27,7 +27,7 @@ int main(int argc, char** argv)
/*
* Load in and initialize the
*/
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.yaml","NaCl(S)");
auto solid = newThermo("NaCl_Solid.yaml","NaCl(S)");
size_t nsp = HMW->nSpecies();
@@ -218,8 +218,6 @@ int main(int argc, char** argv)
delete HMW;
HMW = 0;
delete solid;
solid = 0;
Cantera::appdelete();
return retn;
test_problems/cathermo/HMW_graph_VvT/HMW_graph_VvT.cpp
+1 -3
View File
@@ -26,7 +26,7 @@ int main(int argc, char** argv)
/*
* Load in and initialize the
*/
Cantera::ThermoPhase* solid = newPhase("NaCl_Solid.yaml","NaCl(S)");
auto solid = newThermo("NaCl_Solid.yaml", "NaCl(S)");
size_t nsp = HMW->nSpecies();
@@ -222,8 +222,6 @@ int main(int argc, char** argv)
delete HMW;
HMW = 0;
delete solid;
solid = 0;
Cantera::appdelete();
return retn;
test_problems/cathermo/testWaterTP/testWaterSSTP.cpp
+2 -4
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@@ -21,8 +21,8 @@ int main()
#endif
double pres;
try {
ThermoPhase* w = newPhase("liquidvapor.yaml", "liquid-water-IAPWS95");
(dynamic_cast<WaterSSTP*>(w))->_allowGasPhase(true);
auto w = newThermo("liquidvapor.yaml", "liquid-water-IAPWS95");
(std::dynamic_pointer_cast<WaterSSTP>(w))->_allowGasPhase(true);
/*
* Print out the triple point conditions
@@ -302,8 +302,6 @@ int main()
printf("Critical Temp = %10.3g K\n", w->critTemperature());
printf("Critical Pressure = %10.3g atm\n", w->critPressure()/OneAtm);
printf("Critical Dens = %10.3g kg/m3\n", w->critDensity());
delete w;
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
Cantera::appdelete();
test_problems/diamondSurf/runDiamond.cpp
+4 -4
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@@ -18,20 +18,20 @@ int main(int argc, char** argv)
int i, k;
try {
shared_ptr<ThermoPhase> gas(newPhase("diamond.yaml", "gas"));
auto gas = newThermo("diamond.yaml", "gas");
size_t nsp = gas->nSpecies();
cout.precision(4);
cout << "Number of species = " << nsp << endl;
shared_ptr<ThermoPhase> diamond(newPhase("diamond.yaml", "diamond"));
auto diamond = newThermo("diamond.yaml", "diamond");
size_t nsp_diamond = diamond->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl;
shared_ptr<ThermoPhase> diamond100(newPhase("diamond.yaml", "diamond_100"));
auto diamond100 = newThermo("diamond.yaml", "diamond_100");
size_t nsp_d100 = diamond100->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
auto kin = newKinetics({gas.get(), diamond.get(), diamond100.get()},
auto kin = newKinetics({gas, diamond, diamond100},
"diamond.yaml", "diamond_100");
InterfaceKinetics& ikin = dynamic_cast<InterfaceKinetics&>(*kin);
size_t nr = kin->nReactions();
test_problems/dustyGasTransport/dustyGasTransportTest.cpp
+3 -5
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@@ -10,11 +10,9 @@ using namespace Cantera;
int main(int argc, char** argv)
{
try {
int log_level = 0;
unique_ptr<ThermoPhase> g(newPhase("h2o2.yaml"));
auto trRef = newTransport(g.get(), "DustyGas");
DustyGasTransport* tranDusty = dynamic_cast<DustyGasTransport*>(tran.get());
auto g = newThermo("h2o2.yaml");
auto tran = newTransport(g, "DustyGas");
auto tranDusty = std::dynamic_pointer_cast<DustyGasTransport>(tran);
size_t nsp = g->nSpecies();
vector_fp multiD(nsp*nsp);
test_problems/pureFluidTest/testPureWater.cpp
+1 -1
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@@ -24,7 +24,7 @@ int main()
double pres;
try {
unique_ptr<ThermoPhase> w(newPhase("liquidvapor.yaml", "water"));
auto w = newThermo("liquidvapor.yaml", "water");
/*
* Print out the triple point conditions
test_problems/surfSolverTest/surfaceSolver2.cpp
+13 -19
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@@ -20,7 +20,8 @@
using namespace std;
using namespace Cantera;
void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, double* src)
void printGas(ostream& oooo, shared_ptr<ThermoPhase> gasTP,
shared_ptr<InterfaceKinetics> iKin_ptr, double* src)
{
double x[MSSIZE];
double C[MSSIZE];
@@ -53,7 +54,8 @@ void printGas(ostream& oooo, ThermoPhase* gasTP, InterfaceKinetics* iKin_ptr, do
}
void printBulk(ostream& oooo,ThermoPhase* bulkPhaseTP, InterfaceKinetics* iKin_ptr, double* src)
void printBulk(ostream& oooo, shared_ptr<ThermoPhase> bulkPhaseTP,
shared_ptr<InterfaceKinetics> iKin_ptr, double* src)
{
double x[MSSIZE];
double C[MSSIZE];
@@ -96,8 +98,8 @@ void printBulk(ostream& oooo,ThermoPhase* bulkPhaseTP, InterfaceKinetics* iKin_p
oooo << endl;
}
void printSurf(ostream& oooo, ThermoPhase* surfPhaseTP,
InterfaceKinetics* iKin_ptr, double* src)
void printSurf(ostream& oooo, shared_ptr<ThermoPhase> surfPhaseTP,
shared_ptr<InterfaceKinetics> iKin_ptr, double* src)
{
double x[MSSIZE];
oooo.precision(3);
@@ -136,23 +138,23 @@ int main(int argc, char** argv)
int ioflag = 1;
try {
ThermoPhase* gasTP = newPhase(infile, gasPhaseName);
auto gasTP = newThermo(infile, gasPhaseName);
size_t nspGas = gasTP->nSpecies();
cout << "Number of species = " << nspGas << endl;
ThermoPhase* bulkPhaseTP = newPhase(infile, bulkParticlePhaseName);
auto bulkPhaseTP = newThermo(infile, bulkParticlePhaseName);
size_t nspBulk = bulkPhaseTP->nSpecies();
cout << "Number of species in bulk phase named " <<
bulkParticlePhaseName << " = " << nspBulk << endl;
ThermoPhase* surfPhaseTP = newPhase(infile, surfParticlePhaseName);
auto surfPhaseTP = newThermo(infile, surfParticlePhaseName);
size_t nsp_d100 = surfPhaseTP->nSpecies();
cout << "Number of species in surface phase, " << surfParticlePhaseName
<< " = " << nsp_d100 << endl;
auto kin = newKinetics({gasTP, bulkPhaseTP, surfPhaseTP},
infile, surfParticlePhaseName);
InterfaceKinetics* iKin_ptr = dynamic_cast<InterfaceKinetics*>(kin.get());
auto iKin_ptr = dynamic_pointer_cast<InterfaceKinetics>(kin);
size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
@@ -160,7 +162,7 @@ int main(int argc, char** argv)
// create a second copy of the same surface phase
// (this is a made up problem btw to check the software capability)
ThermoPhase* surfPhaseTP2 = newPhase(infile, surfParticlePhaseName);
auto surfPhaseTP2 = newThermo(infile, surfParticlePhaseName);
size_t nsp2 = surfPhaseTP2->nSpecies();
string pname = surfPhaseTP2->name();
cout << "Number of species in 2nd surface phase, " << pname
@@ -170,7 +172,7 @@ int main(int argc, char** argv)
// second surface phase.
auto kin2 = newKinetics({gasTP, bulkPhaseTP, surfPhaseTP2},
infile, surfParticlePhaseName);
InterfaceKinetics* iKin2_ptr = dynamic_cast<InterfaceKinetics*>(kin2.get());
auto iKin2_ptr = dynamic_pointer_cast<InterfaceKinetics>(kin2);
nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
@@ -180,7 +182,7 @@ int main(int argc, char** argv)
* Set-up the Surface Problem
* This problem will consist of 2 identical InterfaceKinetics objects
*/
vector<InterfaceKinetics*> vecKinPtrs { iKin_ptr, iKin2_ptr };
vector<InterfaceKinetics*> vecKinPtrs { iKin_ptr.get(), iKin2_ptr.get() };
// Create the ImplicitSurfChem problem
// Initialize it and call the pseudo steadystate capability.
@@ -268,14 +270,6 @@ int main(int argc, char** argv)
surfaceProb = 0;
iKin_ptr = 0;
iKin2_ptr = 0;
delete gasTP;
gasTP = 0;
delete bulkPhaseTP;
bulkPhaseTP = 0;
delete surfPhaseTP;
surfPhaseTP = 0;
delete surfPhaseTP2;
surfPhaseTP2 = 0;
appdelete();
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;