int main(int argc, char** argv) {
int i;
//double ca[10];
std::string ctv = CANTERA_VERSION;
bool canHandle = ctversionCanHandle(ctv);
try {
string id;
Cantera::PrintCtrl pc;
XML_Node *xc = new XML_Node();
string path = findInputFile("ReactionSurf.xml");
ctml::get_CTML_Tree(xc, path);
XML_Node * const xg = xc->findNameID("phase", "reaction_surface");
if (!xg) {
throw CanteraError("couldn't find file", "");
}
ThermoPhase *surfTP = newPhase(*xg);
ThermoPhase *gasTP = newPhase("gas.xml", "");
//IdealGasPhase *gasTP = new IdealGasPhase("gas.xml", "");
string s_cao_s = "CaO_Solid.xml";
id = "CaO(S)";
Cantera::ThermoPhase *cao_s = Cantera::newPhase(s_cao_s, id);
string s_caco3_s = "CaCO3_Solid.xml";
id = "CaCO3(S)";
Cantera::ThermoPhase *caco3_s = Cantera::newPhase(s_caco3_s, id);
string s_c_s = "C_Solid.xml";
id = "C(S)";
Cantera::ThermoPhase *c_s = Cantera::newPhase(s_c_s, id);
string s_fe3o4_s = "Fe3O4_Solid.xml";
id = "Fe3O4(S)";
Cantera::ThermoPhase *fe3o4_s = Cantera::newPhase(s_fe3o4_s, id);
string s_feo_s = "FeO_Solid.xml";
id = "FeO(S)";
Cantera::ThermoPhase *feo_s = Cantera::newPhase(s_feo_s, id);
string s_fe_s = "Fe_Solid.xml";
id = "Fe(S)";
Cantera::ThermoPhase *fe_s = Cantera::newPhase(s_fe_s, id);
// string s_reactSurf = "ReactionSurf.xml";
// id = "reaction_surface";
//Cantera::ThermoPhase *surfTP = Cantera::newPhase(s_reactSurf, id);
vector<ThermoPhase *> phaseList;
phaseList.push_back(gasTP);
phaseList.push_back(cao_s);
phaseList.push_back(caco3_s);
phaseList.push_back(c_s);
phaseList.push_back(fe3o4_s);
phaseList.push_back(feo_s);
phaseList.push_back(fe_s);
phaseList.push_back(surfTP);
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
importKinetics(*xg, phaseList, iKin_ptr);
// int nr = iKin_ptr->nReactions();
double x[20];
for (i = 0; i < 20; i++) x[i] = 0.0;
double mll[20];
for (i = 0; i < 20; i++) mll[i] = 0.0;
//int ikca0 = iKin_ptr->kineticsSpeciesIndex("CaO(S)");
//int ikcaco3 = iKin_ptr->kineticsSpeciesIndex("CaCO3(S)");
//int ikco2 = iKin_ptr->kineticsSpeciesIndex("CO2");
int igco2 = gasTP->speciesIndex("CO2");
int igo2 = gasTP->speciesIndex("O2");
int ign2 = gasTP->speciesIndex("N2");
mll[igco2] = 0.2;
mll[igo2] = 0.1;
mll[ign2] = 0.7;
double Temp = 1000.;
gasTP->setState_TPX(Temp, OneAtm, mll);
double p = 20.0*OneAtm/760.0;
for (i = 0; i < 20; i++) x[i] = 0.0;
for (i = 0; i < 20; i++) x[i] = 0.0;
x[0] = 1.0;
// Set the bath gas of TempK and 1 atm
cao_s->setState_TP(Temp, OneAtm);
caco3_s->setState_TP(Temp, OneAtm);
c_s->setState_TP(Temp, OneAtm);
fe3o4_s->setState_TP(Temp, OneAtm);
surfTP->setState_TP(Temp, OneAtm);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
double src[20];
for (i = 0; i < 20; i++) src[i] = 0.0;
//iKin_ptr->getNetProductionRates(src);
double deltaG[20], deltaGSS[20];
// Preamble
printf("==========================================================================\n");
printf(" StoichSolidKinetics Test \n");
printf("==========================================================================\n");
printf(" Tests for the proper behavior of heterogeneous reactions \n");
printf(" when phases may or may not exist:\n");
printf(" CaCO3(s) = CO2(g) + CaO(s) \n");
printf("\n\n");
for (int ktrials = 0; ktrials < 2; ktrials++) {
iKin_ptr->getDeltaSSGibbs(deltaGSS);
cout << " deltaGSS = ";
pc.pr_de(deltaGSS[0], 4, 13);
cout << "\n";
iKin_ptr->getDeltaGibbs(deltaG);
cout << " deltaG = ";
pc.pr_de(deltaG[0], 4, 13);
cout << "\n";
double mu[10];
gasTP->getChemPotentials(mu);
double mu_CO2 = mu[igco2];
cout << " mu_CO2(g) = ";
pc.pr_de(mu_CO2, 4, 13);
cout << "\n";
cao_s->getGibbs_RT(mu);
double mu_cao = mu[0] * GasConstant * Temp;
cout << " mu_cao(s) = ";
pc.pr_de(mu_cao, 4, 13);
cout << "\n";
caco3_s->getChemPotentials(mu);
double mu_caco3 = mu[0];
cout << " mu_caco3 = ";
pc.pr_de(mu_caco3, 4, 13);
cout << "\n";
double deltaG_calc = mu_CO2 + mu_cao - mu_caco3;
cout << " deltaG_calc = ";
pc.pr_de(deltaG_calc, 4, 13);
cout << "\n";
double act[20];
gasTP->getActivities(act);
double act_CO2 = act[igco2];
cout << " act_CO2 = ";
pc.pr_de(act_CO2, 4, 13);
cout << "\n";
cao_s->getActivities(act);
cout << " act_cao(s) = ";
pc.pr_de(act[0], 4, 13);
cout << "\n";
caco3_s->getActivities(act);
cout << " act_caco3(s) = ";
pc.pr_de(act[0], 4, 13);
cout << "\n";
vector<double> Rfwd(5);
vector<double> Rrev(5);
vector<double> Rnet(5);
printf("==========================================================================\n");
printf(" OK base problem assuming that all phases exist:\n");
printf("==========================================================================\n");
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
double kfwd[5];
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
double krev[5];
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
#if defined (CANTERA_VERSION_18_LTD) || defined (CANTERA_VERSION_18_XXX)
printf("==========================================================================\n");
printf(" OK Changing the problem setting CaO(S) phase to nonexistent:\n");
printf("==========================================================================\n");
int ip_cao = iKin_ptr->phaseIndex("CaO(S)");
iKin_ptr->setPhaseExistence(ip_cao, false);
iKin_ptr->setPhaseStability(ip_cao, true);
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
printf("==========================================================================\n");
printf(" OK Changing the problem setting CaCO3(S) phase to nonexistent:\n");
printf("==========================================================================\n");
int ip_caco3 = iKin_ptr->phaseIndex("CaCO3(S)");
iKin_ptr->setPhaseExistence(ip_caco3, false);
iKin_ptr->setPhaseStability(ip_caco3, true);
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
printf("==========================================================================\n");
printf(" OK Changing the problem setting CaO(S) phase to existent, CaCO3 nonexistent:\n");
printf("==========================================================================\n");
iKin_ptr->setPhaseExistence(ip_cao, true);
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
printf("==========================================================================\n");
printf(" OK Changing the problem setting Gas phase to nonexistent, CaCO3 nonexistent:\n");
printf("==========================================================================\n");
int ip_gas = iKin_ptr->phaseIndex("air");
iKin_ptr->setPhaseExistence(ip_gas, false);
iKin_ptr->setPhaseStability(ip_gas, true);
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
printf("==========================================================================\n");
printf(" OK Changing the problem setting to all phases existing:\n");
printf("==========================================================================\n");
iKin_ptr->setPhaseExistence(ip_gas, true);
iKin_ptr->setPhaseExistence(ip_cao, true);
iKin_ptr->setPhaseExistence(ip_caco3, true);
iKin_ptr->getNetRatesOfProgress(DATA_PTR(Rnet));
cout << "ROP_net = ";
pc.pr_de(Rnet[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRatesOfProgress(DATA_PTR(Rfwd));
cout << "ROP_forward = ";
pc.pr_de(Rfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRatesOfProgress(DATA_PTR(Rrev));
cout << "ROP_reverse = ";
pc.pr_de(Rrev[0], 4, 13);
cout << endl;
iKin_ptr->getFwdRateConstants(DATA_PTR(kfwd));
cout << " kfwd = ";
pc.pr_de(kfwd[0], 4, 13);
cout << endl;
iKin_ptr->getRevRateConstants(DATA_PTR(krev));
cout << " krev = ";
pc.pr_de(krev[0], 4, 13);
cout << endl;
#endif
if (ktrials == 0) {
printf("==========================================================================\n");
printf(" OK Changing the problem setting so that forward rate if faster:\n");
printf("==========================================================================\n");
mll[igco2] = 0.002;
mll[igo2] = 0.1;
mll[ign2] = 0.898;
gasTP->setState_TPX(Temp, OneAtm, mll);
}
}
printf("==========================================================================\n");
}
catch (CanteraError) {
showErrors(cout);
}
return 0;
}
int main(int argc, char** argv) {
int i, k;
string infile = "diamond.xml";
try {
XML_Node *xc = new XML_Node();
string path = findInputFile(infile);
ctml::get_CTML_Tree(xc, path);
XML_Node * const xg = xc->findNameID("phase", "gas");
ThermoPhase *gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
XML_Node * const xd = xc->findNameID("phase", "diamond");
ThermoPhase *diamondTP = newPhase(*xd);
int nsp_diamond = diamondTP->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl;
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase *diamond100TP = newPhase(*xs);
//SurfPhase *diamond100TP = new SurfPhase(*xs);
int nsp_d100 = diamond100TP->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
vector<ThermoPhase *> phaseList;
phaseList.push_back(gasTP);
phaseList.push_back(diamondTP);
phaseList.push_back(diamond100TP);
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
double x[20];
for (i = 0; i < 20; i++) x[i] = 0.0;
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
double p = 20.0*OneAtm/760.0;
gasTP->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) x[i] = 0.0;
int i0 = diamond100TP->speciesIndex("c6H*");
x[i0] = 0.1;
int i1 = diamond100TP->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP->setState_TX(1200., x);
for (i = 0; i < 20; i++) x[i] = 0.0;
x[0] = 1.0;
diamondTP->setState_TPX(1200., p, x);
iKin_ptr->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
double src[20];
for (i = 0; i < 20; i++) src[i] = 0.0;
iKin_ptr->getNetProductionRates(src);
double sum = 0.0;
double naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
double mwd = diamondTP->molecularWeight(0);
double dens = diamondTP->density();
double gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP->speciesName(k)
<< " "
<< x[k] << endl;
}
}
catch (CanteraError) {
showErrors(cout);
}
return 0;
}
int main()
{
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
double pres;
try {
XML_Node* xc = get_XML_File("liquidvapor.xml");
XML_Node* const xs = xc->findNameID("phase", "water");
thermo_t_double* water_tp = newPhase<doublereal>(*xs);
PureFluidPhase* w = dynamic_cast <PureFluidPhase*>(water_tp);
/*
* Print out the triple point conditions
*/
double temp = 273.16;
pres = w->satPressure(temp);
printf("psat(%g) = %.4g\n", temp, pres);
double presLow = 1.0E-2;
temp = 298.15;
double oneBar = 1.0E5;
printf("Comparisons to NIST: (see http://webbook.nist.gov):\n\n");
w->setDensity(1.0E-8);
w->setState_TP(temp, presLow);
double h = w->enthalpy_mole();
printf("H0(298.15) = %g J/kmol\n", h);
double h298 = h;
double s = w->entropy_mole();
s -= GasConstant * log(oneBar/presLow);
printf("S0(298.15) = %g J/kmolK\n", s);
double T[20];
T[0] = 298.15;
T[1] = 500.;
T[2] = 600.;
T[3] = 1000.;
double Cp0, delh0, delg0, g;
printf("\nIdeal Gas Standard State:\n");
printf(" T Cp0 S0 "
" -(G0-H298)/T H0-H298\n");
printf(" (K) (J/molK) (J/molK) "
" (J/molK) (kJ/mol)\n");
for (int i = 0; i < 4; i++) {
temp = T[i];
w->setState_TP(temp, presLow);
h = w->enthalpy_mole();
delh0 = tvalue(h - h298, 1.0E-6);
g = w->gibbs_mole();
delg0 = (g - h298)/temp + GasConstant * log(oneBar/presLow);
Cp0 = w->cp_mole();
s = w->entropy_mole();
s -= GasConstant * log(oneBar/presLow);
printf("%10g %10g %13.4g %13.4g %13.4g\n", temp, Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6);
}
printf("\n\n");
temp = 298.15;
w->setDensity(1000.);
w->setState_TP(temp, oneBar);
h = w->enthalpy_mole();
printf("H_liq(298.15, onebar) = %g J/kmol\n", h);
double h298l = h;
s = w->entropy_mole();
printf("S_liq(298.15, onebar) = %g J/kmolK\n", s);
T[0] = 273.19;
T[1] = 298.15;
T[2] = 300.;
T[3] = 373.15;
T[4] = 400.;
T[5] = 500.;
printf("\nLiquid 1bar or psat Standard State\n");
printf(" T press psat Cp0 S0 "
" -(G0-H298)/T H0-H298\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol)\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
h = w->enthalpy_mole();
delh0 = tvalue(h - h298l, 1.0E-6);
g = w->gibbs_mole();
delg0 = (g - h298l)/temp;
Cp0 = w->cp_mole();
s = w->entropy_mole();
printf("%10g %10g %12g %13.4g %13.4g %13.4g %13.4g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6);
}
printf("\nLiquid Densities:\n");
printf(" T press psat Density molarVol "
"\n");
printf(" (K) (bar) (bar) (kg/m3) (m3/kmol)"
"\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
double d = w->density();
double mw = w->molecularWeight(0);
double vbar = mw/d;
// not implemented
//w.getPartialMolarVolumes(&vbar);
printf("%10g %10g %12g %13.4g %13.4g\n", temp, press*1.0E-5,
psat*1.0E-5, d, vbar);
}
printf("\n\nTable of increasing Enthalpy at 1 atm\n\n");
double dens;
printf(" Enthalpy, Temperature, x_Vapor, Density, Entropy_mass, Gibbs_mass\n");
w->setState_TP(298., OneAtm);
double Hset = w->enthalpy_mass();
double vapFrac = w->vaporFraction();
double Tcalc = w->temperature();
double Scalc = w->entropy_mass();
double Gcalc = w->gibbs_mass();
dens = w->density();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
w->setState_HP(Hset, OneAtm);
vapFrac = w->vaporFraction();
Tcalc = w->temperature();
dens = w->density();
Scalc = w->entropy_mass();
Gcalc = w->gibbs_mass();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
double deltaH = 100000.;
for (int i = 0; i < 40; i++) {
Hset += deltaH;
w->setState_HP(Hset, OneAtm);
vapFrac = w->vaporFraction();
Tcalc = w->temperature();
dens = w->density();
Scalc = w->entropy_mass();
Gcalc = w->gibbs_mass();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
}
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();
return -1;
}
return 0;
}
int main(int argc, char** argv)
{
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
try {
if (argc != 2) {
cout << "Error: no input file specified.\n"
"Choose either 'noxNeg.cti' or 'noxNeg_blessed.xml" << endl;
exit(-1);
}
std::string infile(argv[1]);
size_t i;
double x[20];
double cdot[20], ddot[20];
XML_Node* xc = new XML_Node();
string path = findInputFile(infile);
ctml::get_CTML_Tree(xc, path);
XML_Node* const xg = xc->findNameID("phase", "air");
ThermoPhase* gasTP = newPhase(*xg);
size_t nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
vector<ThermoPhase*> phaseList;
phaseList.push_back(gasTP);
GasKinetics* iKin_ptr = new GasKinetics();
importKinetics(*xg, phaseList, iKin_ptr);
size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
size_t iH = gasTP->speciesIndex("H");
size_t iO2 = gasTP->speciesIndex("O2");
size_t iH2O = gasTP->speciesIndex("H2O");
size_t iNH = gasTP->speciesIndex("NH");
size_t iNO = gasTP->speciesIndex("NO");
size_t iN2O = gasTP->speciesIndex("N2O");
for (i = 0; i < nsp; i++) {
x[i] = 0.0;
}
x[iH2O] = 1.0 /2.0;
x[iH] = 0.2 /2.0;
x[iO2] = 0.3 /2.0;
x[iNH] = 0.05/2.0;
x[iNO] = 0.05/2.0;
x[iN2O] = 0.05/2.0;
double p = OneAtm;
gasTP->setState_TPX(2000., p, x);
double src[20];
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr->getNetProductionRates(src);
for (i = 0; i < nsp; i++) {
string sSt = gasTP->speciesName(i);
printf("rop [ %.4d:%s ] = %.5g \n", (int) i, sSt.c_str(), src[i]);
}
size_t nReactions = iKin_ptr->nReactions();
cout << "number of reactions = " << nReactions << endl;
double fwd_rop[20];
double rev_rop[20];
iKin_ptr->getFwdRatesOfProgress(fwd_rop);
iKin_ptr->getRevRatesOfProgress(rev_rop);
for (i = 0; i < nReactions; i++) {
printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", (int) i,
fwd_rop[i], (int) i, rev_rop[i]);
}
iKin_ptr->getCreationRates(cdot);
iKin_ptr->getDestructionRates(ddot);
return 0;
} catch (CanteraError& err) {
std::cerr << err.what() << std::endl;
cerr << "program terminating." << endl;
return -1;
}
}
int main(int argc, char** argv)
{
#if defined(_MSC_VER) && _MSC_VER < 1900
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
if (argc != 2) {
cout << "Error: no input file specified.\n"
"Choose either 'diamond.cti' or 'diamond_blessed.xml" << endl;
exit(-1);
}
std::string infile(argv[1]);
int i, k;
try {
XML_Node* xc = get_XML_File(infile);
XML_Node* const xg = xc->findNameID("phase", "gas");
ThermoPhase* gasTP = newPhase(*xg);
size_t nsp = gasTP->nSpecies();
cout.precision(4);
cout << "Number of species = " << nsp << endl;
XML_Node* const xd = xc->findNameID("phase", "diamond");
ThermoPhase* diamondTP = newPhase(*xd);
size_t nsp_diamond = diamondTP->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl;
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase* diamond100TP = newPhase(*xs);
size_t nsp_d100 = diamond100TP->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
vector<ThermoPhase*> phaseList { gasTP, diamondTP, diamond100TP };
InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr);
size_t nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
double x[20];
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
double p = 20.0*OneAtm/760.0;
gasTP->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
size_t i0 = diamond100TP->speciesIndex("c6H*");
x[i0] = 0.1;
size_t i1 = diamond100TP->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP->setState_TX(1200., x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 1.0;
diamondTP->setState_TPX(1200., p, x);
iKin_ptr->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
double src[20];
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr->getNetProductionRates(src);
double sum = 0.0;
double naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
double mwd = diamondTP->molecularWeight(0);
double dens = diamondTP->density();
double gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP->speciesName(k)
<< " "
<< x[k] << endl;
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}
return 0;
}
int main(int argc, char** argv)
{
int i, k;
string infile = "diamond.xml";
try {
XML_Node* xc = get_XML_File(infile);
cout.precision(3);
XML_Node* const xg = xc->findNameID("phase", "gas");
ThermoPhase* gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
XML_Node* const xd = xc->findNameID("phase", "diamond");
ThermoPhase* diamondTP = newPhase(*xd);
int nsp_diamond = diamondTP->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl;
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase* diamond100TP = newPhase(*xs);
int nsp_d100 = diamond100TP->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
vector<ThermoPhase*> phaseList { gasTP, diamondTP, diamond100TP };
InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
double x[20];
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
double p = 20.0*OneAtm/760.0;
gasTP->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
int i0 = diamond100TP->speciesIndex("c6H*");
x[i0] = 0.1;
int i1 = diamond100TP->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP->setState_TX(1200., x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 1.0;
diamondTP->setState_TPX(1200., p, x);
iKin_ptr->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
double src[20];
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr->getNetProductionRates(src);
double sum = 0.0;
double naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
double mwd = diamondTP->molecularWeight(0);
double dens = diamondTP->density();
double gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP->speciesName(k)
<< " "
<< x[k] << endl;
}
/*********************************************************************************/
/*
* OK NOW DUPLICATE EVERYTHING AND RECALCULATE
*/
ThermoPhase* gasTP_dupl = gasTP->duplMyselfAsThermoPhase();
ThermoPhase* diamondTP_dupl = diamondTP->duplMyselfAsThermoPhase();
ThermoPhase* diamond100TP_dupl = diamond100TP->duplMyselfAsThermoPhase();
vector<ThermoPhase*> phaseList_dupl { gasTP_dupl, diamondTP_dupl,
diamond100TP_dupl };
InterfaceKinetics* iKin_ptr_dupl = new InterfaceKinetics();
importKinetics(*xs, phaseList_dupl, iKin_ptr_dupl);
int nr_dupl = iKin_ptr_dupl->nReactions();
cout << "Number of reactions = " << nr_dupl << endl;
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
p = 20.0*OneAtm/760.0;
gasTP_dupl->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
i0 = diamond100TP_dupl->speciesIndex("c6H*");
x[i0] = 0.1;
i1 = diamond100TP_dupl->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP_dupl->setState_TX(1200., x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 1.0;
diamondTP_dupl->setState_TPX(1200., p, x);
iKin_ptr_dupl->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr_dupl->getNetProductionRates(src);
sum = 0.0;
naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP_dupl->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP_dupl->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
mwd = diamondTP_dupl->molecularWeight(0);
dens = diamondTP_dupl->density();
gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP_dupl->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP_dupl->speciesName(k)
<< " "
<< x[k] << endl;
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
return -1;
}
return 0;
}
int main(int argc, char** argv) {
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
int i, k;
string infile = "frac.xml";
double x[10], kc[10];
double cdot[10], ddot[10];
//double fwd_rop[10];
try {
XML_Node *xc = new XML_Node();
string path = findInputFile(infile);
ctml::get_CTML_Tree(xc, path);
XML_Node * const xg = xc->findNameID("phase", "gas");
ThermoPhase *gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
vector<ThermoPhase *> phaseList;
phaseList.push_back(gasTP);
GasKinetics *iKin_ptr = new GasKinetics();
importKinetics(*xg, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
int iH2 = gasTP->speciesIndex("H2");
int iH = gasTP->speciesIndex("H");
int iO2 = gasTP->speciesIndex("O2");
int iOH = gasTP->speciesIndex("OH");
int iH2O = gasTP->speciesIndex("H2O");
for (i = 0; i < nsp; i++) {
x[i] = 0.0;
}
x[iH2O] = 1.0/2.0;
x[iOH] = 0.1/2.0;
x[iH] = 0.2/2.0;
x[iO2] = 0.3/2.0;
x[iH2] = 0.4/2.0;
double p = OneAtm;
gasTP->setState_TPX(2000., p, x);
double src[20];
for (i = 0; i < 20; i++) src[i] = 0.0;
iKin_ptr->getNetProductionRates(src);
double fwd_rop[10];
iKin_ptr->getFwdRatesOfProgress(fwd_rop);
cout << "fwd_rop[0] = " << fwd_rop[0] << endl;
cout << "fwd_rop[1] = " << fwd_rop[1] << endl;
iKin_ptr->getCreationRates(cdot);
iKin_ptr->getDestructionRates(ddot);
for (k = 0; k < nsp; k++) {
string sss = gasTP->speciesName(k);
cout << k << " " << sss << " ";
printDbl(src[k]);
cout << endl;
}
printf("Creation Rates: \n");
for (k = 0; k < nsp - 1; k++) {
string sss = gasTP->speciesName(k);
cout << k << " " << sss << " ";
cout << cdot[k] << " ";
cout << cdot[k] / fwd_rop[0] << " ";
cout << endl;
}
string sss = gasTP->speciesName(iH2O);
cout << iH2O << " " << sss << " ";
cout << cdot[iH2O] << " ";
cout << cdot[iH2O] / fwd_rop[1] << " ";
cout << endl;
printf("Destruction Rates: \n");
for (k = 0; k < nsp-1; k++) {
string sss = gasTP->speciesName(k);
cout << k << " " << sss << " ";
cout << ddot[k] << " ";
cout << ddot[k] / fwd_rop[1] << " ";
cout << endl;
}
sss = gasTP->speciesName(iH2O);
cout << iH2O << " " << sss << " ";
cout << ddot[iH2O] << " ";
cout << ddot[iH2O] / fwd_rop[0] << " ";
cout << endl;
double c[10];
gasTP->getConcentrations(c);
double order_H2 = 0.8;
double order_OH = 2.0;
double order_O2 = 1.0;
double kf[10];
iKin_ptr->getFwdRateConstants(kf);
printf("kf[0] = %g\n", kf[0]);
printf("kf[1] = %g\n", kf[1]);
//double cprod0 = c[iH2O];
double cprod1 = pow(c[iH2], order_H2) * pow(c[iOH], order_OH) * pow(c[iO2], order_O2);
printf("equal numbers 0: %g %g \n", kf[0] * c[iH2O], fwd_rop[0]);
printf("equal numbers 1: %g %g\n", kf[1] * cprod1, fwd_rop[1]);
iKin_ptr->getEquilibriumConstants(kc);
printf("Equilibrium constants for irreversible fractional rxns:\n");
printf("Kc[0] = %g\n", kc[0]);
printf("Kc[1] = %g\n", kc[1]);
delete(iKin_ptr);
iKin_ptr = 0;
delete(gasTP);
delete(xc);
appdelete();
}
catch (CanteraError) {
showErrors(cout);
}
return 0;
}
int main(int argc, char **argv) {
try {
int i;
std::string infile = "noxNeg.xml";
double x[20];
double cdot[20], ddot[20];
XML_Node *xc = new XML_Node();
string path = findInputFile(infile);
ctml::get_CTML_Tree(xc, path);
XML_Node * const xg = xc->findNameID("phase", "air");
ThermoPhase *gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
vector<ThermoPhase *> phaseList;
phaseList.push_back(gasTP);
GasKinetics *iKin_ptr = new GasKinetics();
importKinetics(*xg, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
int iH2 = gasTP->speciesIndex("H2");
int iH = gasTP->speciesIndex("H");
int iO2 = gasTP->speciesIndex("O2");
int iOH = gasTP->speciesIndex("OH");
int iH2O = gasTP->speciesIndex("H2O");
int iNH = gasTP->speciesIndex("NH");
int iNO = gasTP->speciesIndex("NO");
int iN2O = gasTP->speciesIndex("N2O");
for (i = 0; i < nsp; i++) {
x[i] = 0.0;
}
x[iH2O] = 1.0 /2.0;
x[iOH] = 0.1 /2.0;
x[iH] = 0.2 /2.0;
x[iO2] = 0.3 /2.0;
x[iH2] = 0.25 /2.0;
x[iNH] = 0.05/2.0;
x[iNO] = 0.05/2.0;
x[iN2O] = 0.05/2.0;
double p = OneAtm;
gasTP->setState_TPX(2000., p, x);
double src[20];
for (i = 0; i < 20; i++) src[i] = 0.0;
iKin_ptr->getNetProductionRates(src);
for (i = 0; i < nsp; i++) {
string sSt = gasTP->speciesName(i);
printf("rop [ %d:%s ] = %g \n", i, sSt.c_str(), src[i]);
}
int nReactions = iKin_ptr->nReactions();
cout << "number of reactions = " << nReactions << endl;
double fwd_rop[20];
double rev_rop[20];
iKin_ptr->getFwdRatesOfProgress(fwd_rop);
iKin_ptr->getRevRatesOfProgress(rev_rop);
for (i = 0; i < nReactions; i++) {
printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", i, fwd_rop[i],
i, rev_rop[i]);
}
iKin_ptr->getCreationRates(cdot);
iKin_ptr->getDestructionRates(ddot);
return 0;
}
catch (CanteraError) {
showErrors(cerr);
cerr << "program terminating." << endl;
return -1;
}
}
