std::string MolarityIonicVPSSTP::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
b.write(" potential {:12.6g} V\n", phi);
vector_fp x(m_kk);
vector_fp molal(m_kk);
vector_fp mu(m_kk);
vector_fp muss(m_kk);
vector_fp acMolal(m_kk);
vector_fp actMolal(m_kk);
getMoleFractions(&x[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getActivities(&actMolal[0]);
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.6g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.6g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.6g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.6g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.6g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.6g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError& e) {
b.write(" heat capacity c_v <not implemented>\n");
}
}
} catch (CanteraError& e) {
return b.str() + e.what();
}
return b.str();
}
void SingleSpeciesTP::setState_SP(doublereal s, doublereal p,
doublereal tol)
{
doublereal dt;
setPressure(p);
for (int n = 0; n < 50; n++) {
dt = clip((s - entropy_mass())*temperature()/cp_mass(), -100.0, 100.0);
setState_TP(temperature() + dt, p);
if (fabs(dt) < tol) {
return;
}
}
throw CanteraError("setState_SP","no convergence. dt = " + fp2str(dt));
}
void SingleSpeciesTP::setState_HP(doublereal h, doublereal p,
doublereal tol) {
doublereal dt;
setPressure(p);
for (int n = 0; n < 50; n++) {
dt = (h - enthalpy_mass())/cp_mass();
if (dt > 100.0) dt = 100.0;
else if (dt < -100.0) dt = -100.0;
setState_TP(temperature() + dt, p);
if (fabs(dt) < tol) {
return;
}
}
throw CanteraError("setState_HP","no convergence. dt = " + fp2str(dt));
}
/*
* Format a summary of the mixture state for output.
*/
void MolalityVPSSTP::reportCSV(std::ofstream& csvFile) const
{
csvFile.precision(3);
int tabS = 15;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
csvFile << "\n"+name()+"\n\n";
}
csvFile << setw(tabL) << "temperature (K) =" << setw(tabS) << temperature() << endl;
csvFile << setw(tabL) << "pressure (Pa) =" << setw(tabS) << pressure() << endl;
csvFile << setw(tabL) << "density (kg/m^3) =" << setw(tabS) << density() << endl;
csvFile << setw(tabL) << "mean mol. weight (amu) =" << setw(tabS) << meanMolecularWeight() << endl;
csvFile << setw(tabL) << "potential (V) =" << setw(tabS) << electricPotential() << endl;
csvFile << endl;
csvFile << setw(tabL) << "enthalpy (J/kg) = " << setw(tabS) << enthalpy_mass() << setw(tabL) << "enthalpy (J/kmol) = " << setw(tabS) << enthalpy_mole() << endl;
csvFile << setw(tabL) << "internal E (J/kg) = " << setw(tabS) << intEnergy_mass() << setw(tabL) << "internal E (J/kmol) = " << setw(tabS) << intEnergy_mole() << endl;
csvFile << setw(tabL) << "entropy (J/kg) = " << setw(tabS) << entropy_mass() << setw(tabL) << "entropy (J/kmol) = " << setw(tabS) << entropy_mole() << endl;
csvFile << setw(tabL) << "Gibbs (J/kg) = " << setw(tabS) << gibbs_mass() << setw(tabL) << "Gibbs (J/kmol) = " << setw(tabS) << gibbs_mole() << endl;
csvFile << setw(tabL) << "heat capacity c_p (J/K/kg) = " << setw(tabS) << cp_mass() << setw(tabL) << "heat capacity c_p (J/K/kmol) = " << setw(tabS) << cp_mole() << endl;
csvFile << setw(tabL) << "heat capacity c_v (J/K/kg) = " << setw(tabS) << cv_mass() << setw(tabL) << "heat capacity c_v (J/K/kmol) = " << setw(tabS) << cv_mole() << endl;
csvFile.precision(8);
vector<std::string> pNames;
vector<vector_fp> data;
vector_fp temp(nSpecies());
getMoleFractions(&temp[0]);
pNames.push_back("X");
data.push_back(temp);
try {
getMolalities(&temp[0]);
pNames.push_back("Molal");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getChemPotentials(&temp[0]);
pNames.push_back("Chem. Pot. (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getStandardChemPotentials(&temp[0]);
pNames.push_back("Chem. Pot. SS (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getMolalityActivityCoefficients(&temp[0]);
pNames.push_back("Molal Act. Coeff.");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getActivities(&temp[0]);
pNames.push_back("Molal Activity");
data.push_back(temp);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(temp[iHp]) / log(10.0);
csvFile << setw(tabL) << "pH = " << setw(tabS) << pH << endl;
}
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarEnthalpies(&temp[0]);
pNames.push_back("Part. Mol Enthalpy (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarEntropies(&temp[0]);
pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarIntEnergies(&temp[0]);
pNames.push_back("Part. Mol. Energy (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarCp(&temp[0]);
pNames.push_back("Part. Mol. Cp (J/K/kmol");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarVolumes(&temp[0]);
pNames.push_back("Part. Mol. Cv (J/K/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
csvFile << endl << setw(tabS) << "Species,";
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << pNames[i] << ",";
}
csvFile << endl;
/*
csvFile.fill('-');
csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
csvFile.fill(' ');
*/
for (size_t k = 0; k < nSpecies(); k++) {
csvFile << setw(tabS) << speciesName(k) + ",";
if (data[0][k] > SmallNumber) {
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << data[i][k] << ",";
}
csvFile << endl;
} else {
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << 0 << ",";
}
csvFile << endl;
}
}
} catch (CanteraError& err) {
err.save();
}
}
/**
* Format a summary of the mixture state for output.
*/
std::string MolalityVPSSTP::report(bool show_thermo) const
{
char p[800];
string s = "";
try {
if (name() != "") {
sprintf(p, " \n %s:\n", name().c_str());
s += p;
}
sprintf(p, " \n temperature %12.6g K\n", temperature());
s += p;
sprintf(p, " pressure %12.6g Pa\n", pressure());
s += p;
sprintf(p, " density %12.6g kg/m^3\n", density());
s += p;
sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
s += p;
doublereal phi = electricPotential();
sprintf(p, " potential %12.6g V\n", phi);
s += p;
size_t kk = nSpecies();
vector_fp x(kk);
vector_fp molal(kk);
vector_fp mu(kk);
vector_fp muss(kk);
vector_fp acMolal(kk);
vector_fp actMolal(kk);
getMoleFractions(&x[0]);
getMolalities(&molal[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getMolalityActivityCoefficients(&acMolal[0]);
getActivities(&actMolal[0]);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(actMolal[iHp]) / log(10.0);
sprintf(p, " pH %12.4g \n", pH);
s += p;
}
if (show_thermo) {
sprintf(p, " \n");
s += p;
sprintf(p, " 1 kg 1 kmol\n");
s += p;
sprintf(p, " ----------- ------------\n");
s += p;
sprintf(p, " enthalpy %12.6g %12.4g J\n",
enthalpy_mass(), enthalpy_mole());
s += p;
sprintf(p, " internal energy %12.6g %12.4g J\n",
intEnergy_mass(), intEnergy_mole());
s += p;
sprintf(p, " entropy %12.6g %12.4g J/K\n",
entropy_mass(), entropy_mole());
s += p;
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
gibbs_mass(), gibbs_mole());
s += p;
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
cp_mass(), cp_mole());
s += p;
try {
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
cv_mass(), cv_mole());
s += p;
} catch (CanteraError& err) {
err.save();
sprintf(p, " heat capacity c_v <not implemented> \n");
s += p;
}
}
sprintf(p, " \n");
s += p;
if (show_thermo) {
sprintf(p, " X "
" Molalities Chem.Pot. ChemPotSS ActCoeffMolal\n");
s += p;
sprintf(p, " "
" (J/kmol) (J/kmol) \n");
s += p;
sprintf(p, " ------------- "
" ------------ ------------ ------------ ------------\n");
s += p;
for (size_t k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
sprintf(p, "%18s %12.6g %12.6g %12.6g %12.6g %12.6g\n",
speciesName(k).c_str(), x[k], molal[k], mu[k], muss[k], acMolal[k]);
} else {
sprintf(p, "%18s %12.6g %12.6g N/A %12.6g %12.6g \n",
speciesName(k).c_str(), x[k], molal[k], muss[k], acMolal[k]);
}
s += p;
}
} else {
sprintf(p, " X"
"Molalities\n");
s += p;
sprintf(p, " -------------"
" ------------\n");
s += p;
for (size_t k = 0; k < kk; k++) {
sprintf(p, "%18s %12.6g %12.6g\n",
speciesName(k).c_str(), x[k], molal[k]);
s += p;
}
}
} catch (CanteraError& err) {
err.save();
}
return s;
}
std::string ThermoPhase::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
if (phi != 0.0) {
b.write(" potential {:12.6g} V\n", phi);
}
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.5g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.5g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.5g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.5g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.5g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.5g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError&) {
b.write(" heat capacity c_v <not implemented> \n");
}
}
vector_fp x(m_kk);
vector_fp y(m_kk);
vector_fp mu(m_kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
int nMinor = 0;
doublereal xMinor = 0.0;
doublereal yMinor = 0.0;
b.write("\n");
if (show_thermo) {
b.write(" X "
" Y Chem. Pot. / RT\n");
b.write(" ------------- "
"------------ ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (abs(x[k]) >= threshold) {
if (abs(x[k]) > SmallNumber) {
b.write("{:>18s} {:12.6g} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k], mu[k]/RT());
} else {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k]);
}
} else {
nMinor++;
xMinor += x[k];
yMinor += y[k];
}
}
} else {
b.write(" X Y\n");
b.write(" ------------- ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (abs(x[k]) >= threshold) {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k]);
} else {
nMinor++;
xMinor += x[k];
yMinor += y[k];
}
}
}
if (nMinor) {
b.write(" [{:+5d} minor] {:12.6g} {:12.6g}\n",
nMinor, xMinor, yMinor);
}
} catch (CanteraError& err) {
return b.str() + err.what();
}
return b.str();
}
void ThermoPhase::setState_SPorSV(doublereal Starget, doublereal p,
doublereal dTtol, bool doSV)
{
doublereal v = 0.0;
doublereal dt;
if (doSV) {
v = p;
if (v < 1.0E-300) {
throw CanteraError("setState_SPorSV (SV)",
"Input specific volume is too small or negative. v = {}", v);
}
setDensity(1.0/v);
} else {
if (p < 1.0E-300) {
throw CanteraError("setState_SPorSV (SP)",
"Input pressure is too small or negative. p = {}", p);
}
setPressure(p);
}
double Tmax = maxTemp() + 0.1;
double Tmin = minTemp() - 0.1;
// Make sure we are within the temperature bounds at the start
// of the iteration
double Tnew = temperature();
double Tinit = Tnew;
if (Tnew > Tmax) {
Tnew = Tmax - 1.0;
} else if (Tnew < Tmin) {
Tnew = Tmin + 1.0;
}
if (Tnew != Tinit) {
setState_conditional_TP(Tnew, p, !doSV);
}
double Snew = entropy_mass();
double Cpnew = (doSV) ? cv_mass() : cp_mass();
double Stop = Snew;
double Ttop = Tnew;
double Sbot = Snew;
double Tbot = Tnew;
bool ignoreBounds = false;
// Unstable phases are those for which Cp < 0.0. These are possible for
// cases where we have passed the spinodal curve.
bool unstablePhase = false;
double Tunstable = -1.0;
bool unstablePhaseNew = false;
// Newton iteration
for (int n = 0; n < 500; n++) {
double Told = Tnew;
double Sold = Snew;
double cpd = Cpnew;
if (cpd < 0.0) {
unstablePhase = true;
Tunstable = Tnew;
}
// limit step size to 100 K
dt = clip((Starget - Sold)*Told/cpd, -100.0, 100.0);
Tnew = Told + dt;
// Limit the step size so that we are convergent
if ((dt > 0.0 && unstablePhase) || (dt <= 0.0 && !unstablePhase)) {
if (Sbot < Starget && Tnew < Tbot) {
dt = 0.75 * (Tbot - Told);
Tnew = Told + dt;
}
} else if (Stop > Starget && Tnew > Ttop) {
dt = 0.75 * (Ttop - Told);
Tnew = Told + dt;
}
// Check Max and Min values
if (Tnew > Tmax && !ignoreBounds) {
setState_conditional_TP(Tmax, p, !doSV);
double Smax = entropy_mass();
if (Smax >= Starget) {
if (Stop < Starget) {
Ttop = Tmax;
Stop = Smax;
}
} else {
Tnew = Tmax + 1.0;
ignoreBounds = true;
}
} else if (Tnew < Tmin && !ignoreBounds) {
setState_conditional_TP(Tmin, p, !doSV);
double Smin = entropy_mass();
if (Smin <= Starget) {
if (Sbot > Starget) {
Tbot = Tmin;
Sbot = Smin;
}
} else {
Tnew = Tmin - 1.0;
ignoreBounds = true;
}
}
// Try to keep phase within its region of stability
// -> Could do a lot better if I calculate the
// spinodal value of H.
for (int its = 0; its < 10; its++) {
Tnew = Told + dt;
setState_conditional_TP(Tnew, p, !doSV);
Cpnew = (doSV) ? cv_mass() : cp_mass();
Snew = entropy_mass();
if (Cpnew < 0.0) {
unstablePhaseNew = true;
Tunstable = Tnew;
} else {
unstablePhaseNew = false;
break;
}
if (unstablePhase == false && unstablePhaseNew == true) {
dt *= 0.25;
}
}
if (Snew == Starget) {
return;
} else if (Snew > Starget && (Stop < Starget || Snew < Stop)) {
Stop = Snew;
Ttop = Tnew;
} else if (Snew < Starget && (Sbot > Starget || Snew > Sbot)) {
Sbot = Snew;
Tbot = Tnew;
}
// Convergence in S
double Serr = Starget - Snew;
double acpd = std::max(fabs(cpd), 1.0E-5);
double denom = std::max(fabs(Starget), acpd * dTtol);
double SConvErr = fabs((Serr * Tnew)/denom);
if (SConvErr < 0.00001 *dTtol || fabs(dt) < dTtol) {
return;
}
}
// We are here when there hasn't been convergence
// Formulate a detailed error message, since questions seem to arise often
// about the lack of convergence.
string ErrString = "No convergence in 500 iterations\n";
if (doSV) {
ErrString += fmt::format(
"\tTarget Entropy = {}\n"
"\tCurrent Specific Volume = {}\n"
"\tStarting Temperature = {}\n"
"\tCurrent Temperature = {}\n"
"\tCurrent Entropy = {}\n"
"\tCurrent Delta T = {}\n",
Starget, v, Tinit, Tnew, Snew, dt);
} else {
ErrString += fmt::format(
"\tTarget Entropy = {}\n"
"\tCurrent Pressure = {}\n"
"\tStarting Temperature = {}\n"
"\tCurrent Temperature = {}\n"
"\tCurrent Entropy = {}\n"
"\tCurrent Delta T = {}\n",
Starget, p, Tinit, Tnew, Snew, dt);
}
if (unstablePhase) {
ErrString += fmt::format("\t - The phase became unstable (Cp < 0) T_unstable_last = {}\n",
Tunstable);
}
if (doSV) {
throw CanteraError("setState_SPorSV (SV)", ErrString);
} else {
throw CanteraError("setState_SPorSV (SP)", ErrString);
}
}
void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
doublereal dTtol, bool doUV)
{
doublereal dt;
doublereal v = 0.0;
// Assign the specific volume or pressure and make sure it's positive
if (doUV) {
doublereal v = p;
if (v < 1.0E-300) {
throw CanteraError("setState_HPorUV (UV)",
"Input specific volume is too small or negative. v = {}", v);
}
setDensity(1.0/v);
} else {
if (p < 1.0E-300) {
throw CanteraError("setState_HPorUV (HP)",
"Input pressure is too small or negative. p = {}", p);
}
setPressure(p);
}
double Tmax = maxTemp() + 0.1;
double Tmin = minTemp() - 0.1;
// Make sure we are within the temperature bounds at the start
// of the iteration
double Tnew = temperature();
double Tinit = Tnew;
if (Tnew > Tmax) {
Tnew = Tmax - 1.0;
} else if (Tnew < Tmin) {
Tnew = Tmin + 1.0;
}
if (Tnew != Tinit) {
setState_conditional_TP(Tnew, p, !doUV);
}
double Hnew = (doUV) ? intEnergy_mass() : enthalpy_mass();
double Cpnew = (doUV) ? cv_mass() : cp_mass();
double Htop = Hnew;
double Ttop = Tnew;
double Hbot = Hnew;
double Tbot = Tnew;
bool ignoreBounds = false;
// Unstable phases are those for which cp < 0.0. These are possible for
// cases where we have passed the spinodal curve.
bool unstablePhase = false;
// Counter indicating the last temperature point where the
// phase was unstable
double Tunstable = -1.0;
bool unstablePhaseNew = false;
// Newton iteration
for (int n = 0; n < 500; n++) {
double Told = Tnew;
double Hold = Hnew;
double cpd = Cpnew;
if (cpd < 0.0) {
unstablePhase = true;
Tunstable = Tnew;
}
// limit step size to 100 K
dt = clip((Htarget - Hold)/cpd, -100.0, 100.0);
// Calculate the new T
Tnew = Told + dt;
// Limit the step size so that we are convergent This is the step that
// makes it different from a Newton's algorithm
if ((dt > 0.0 && unstablePhase) || (dt <= 0.0 && !unstablePhase)) {
if (Hbot < Htarget && Tnew < (0.75 * Tbot + 0.25 * Told)) {
dt = 0.75 * (Tbot - Told);
Tnew = Told + dt;
}
} else if (Htop > Htarget && Tnew > (0.75 * Ttop + 0.25 * Told)) {
dt = 0.75 * (Ttop - Told);
Tnew = Told + dt;
}
// Check Max and Min values
if (Tnew > Tmax && !ignoreBounds) {
setState_conditional_TP(Tmax, p, !doUV);
double Hmax = (doUV) ? intEnergy_mass() : enthalpy_mass();
if (Hmax >= Htarget) {
if (Htop < Htarget) {
Ttop = Tmax;
Htop = Hmax;
}
} else {
Tnew = Tmax + 1.0;
ignoreBounds = true;
}
}
if (Tnew < Tmin && !ignoreBounds) {
setState_conditional_TP(Tmin, p, !doUV);
double Hmin = (doUV) ? intEnergy_mass() : enthalpy_mass();
if (Hmin <= Htarget) {
if (Hbot > Htarget) {
Tbot = Tmin;
Hbot = Hmin;
}
} else {
Tnew = Tmin - 1.0;
ignoreBounds = true;
}
}
// Try to keep phase within its region of stability
// -> Could do a lot better if I calculate the
// spinodal value of H.
for (int its = 0; its < 10; its++) {
Tnew = Told + dt;
if (Tnew < Told / 3.0) {
Tnew = Told / 3.0;
dt = -2.0 * Told / 3.0;
}
setState_conditional_TP(Tnew, p, !doUV);
if (doUV) {
Hnew = intEnergy_mass();
Cpnew = cv_mass();
} else {
Hnew = enthalpy_mass();
Cpnew = cp_mass();
}
if (Cpnew < 0.0) {
unstablePhaseNew = true;
Tunstable = Tnew;
} else {
unstablePhaseNew = false;
break;
}
if (unstablePhase == false && unstablePhaseNew == true) {
dt *= 0.25;
}
}
if (Hnew == Htarget) {
return;
} else if (Hnew > Htarget && (Htop < Htarget || Hnew < Htop)) {
Htop = Hnew;
Ttop = Tnew;
} else if (Hnew < Htarget && (Hbot > Htarget || Hnew > Hbot)) {
Hbot = Hnew;
Tbot = Tnew;
}
// Convergence in H
double Herr = Htarget - Hnew;
double acpd = std::max(fabs(cpd), 1.0E-5);
double denom = std::max(fabs(Htarget), acpd * dTtol);
double HConvErr = fabs((Herr)/denom);
if (HConvErr < 0.00001 *dTtol || fabs(dt) < dTtol) {
return;
}
}
// We are here when there hasn't been convergence
// Formulate a detailed error message, since questions seem to arise often
// about the lack of convergence.
string ErrString = "No convergence in 500 iterations\n";
if (doUV) {
ErrString += fmt::format(
"\tTarget Internal Energy = {}\n"
"\tCurrent Specific Volume = {}\n"
"\tStarting Temperature = {}\n"
"\tCurrent Temperature = {}\n"
"\tCurrent Internal Energy = {}\n"
"\tCurrent Delta T = {}\n",
Htarget, v, Tinit, Tnew, Hnew, dt);
} else {
ErrString += fmt::format(
"\tTarget Enthalpy = {}\n"
"\tCurrent Pressure = {}\n"
"\tStarting Temperature = {}\n"
"\tCurrent Temperature = {}\n"
"\tCurrent Enthalpy = {}\n"
"\tCurrent Delta T = {}\n",
Htarget, p, Tinit, Tnew, Hnew, dt);
}
if (unstablePhase) {
ErrString += fmt::format(
"\t - The phase became unstable (Cp < 0) T_unstable_last = {}\n",
Tunstable);
}
if (doUV) {
throw CanteraError("setState_HPorUV (UV)", ErrString);
} else {
throw CanteraError("setState_HPorUV (HP)", ErrString);
}
}
std::string MolarityIonicVPSSTP::report(bool show_thermo) const
{
char p[800];
string s = "";
try {
if (name() != "") {
sprintf(p, " \n %s:\n", name().c_str());
s += p;
}
sprintf(p, " \n temperature %12.6g K\n", temperature());
s += p;
sprintf(p, " pressure %12.6g Pa\n", pressure());
s += p;
sprintf(p, " density %12.6g kg/m^3\n", density());
s += p;
sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
s += p;
doublereal phi = electricPotential();
sprintf(p, " potential %12.6g V\n", phi);
s += p;
size_t kk = nSpecies();
vector_fp x(kk);
vector_fp molal(kk);
vector_fp mu(kk);
vector_fp muss(kk);
vector_fp acMolal(kk);
vector_fp actMolal(kk);
getMoleFractions(&x[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getActivities(&actMolal[0]);
if (show_thermo) {
sprintf(p, " \n");
s += p;
sprintf(p, " 1 kg 1 kmol\n");
s += p;
sprintf(p, " ----------- ------------\n");
s += p;
sprintf(p, " enthalpy %12.6g %12.4g J\n",
enthalpy_mass(), enthalpy_mole());
s += p;
sprintf(p, " internal energy %12.6g %12.4g J\n",
intEnergy_mass(), intEnergy_mole());
s += p;
sprintf(p, " entropy %12.6g %12.4g J/K\n",
entropy_mass(), entropy_mole());
s += p;
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
gibbs_mass(), gibbs_mole());
s += p;
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
cp_mass(), cp_mole());
s += p;
try {
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
cv_mass(), cv_mole());
s += p;
} catch (CanteraError& e) {
e.save();
sprintf(p, " heat capacity c_v <not implemented> \n");
s += p;
}
}
} catch (CanteraError& e) {
e.save();
}
return s;
}
std::string MolalityVPSSTP::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
b.write(" potential {:12.6g} V\n", phi);
vector_fp x(m_kk);
vector_fp molal(m_kk);
vector_fp mu(m_kk);
vector_fp muss(m_kk);
vector_fp acMolal(m_kk);
vector_fp actMolal(m_kk);
getMoleFractions(&x[0]);
getMolalities(&molal[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getMolalityActivityCoefficients(&acMolal[0]);
getActivities(&actMolal[0]);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(actMolal[iHp]) / log(10.0);
b.write(" pH {:12.4g}\n", pH);
}
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.6g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.6g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.6g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.6g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.6g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.6g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError& e) {
b.write(" heat capacity c_v <not implemented>\n");
}
}
b.write("\n");
int nMinor = 0;
doublereal xMinor = 0.0;
if (show_thermo) {
b.write(" X "
" Molalities Chem.Pot. ChemPotSS ActCoeffMolal\n");
b.write(" "
" (J/kmol) (J/kmol)\n");
b.write(" ------------- "
" ------------ ------------ ------------ ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (x[k] > threshold) {
if (x[k] > SmallNumber) {
b.write("{:>18s} {:12.6g} {:12.6g} {:12.6g} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k], mu[k], muss[k], acMolal[k]);
} else {
b.write("{:>18s} {:12.6g} {:12.6g} N/A {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k], muss[k], acMolal[k]);
}
} else {
nMinor++;
xMinor += x[k];
}
}
} else {
b.write(" X"
"Molalities\n");
b.write(" -------------"
" ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (x[k] > threshold) {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k]);
} else {
nMinor++;
xMinor += x[k];
}
}
}
if (nMinor) {
b.write(" [{:+5d} minor] {:12.6g}\n", nMinor, xMinor);
}
} catch (CanteraError& err) {
return b.str() + err.what();
}
return b.str();
}
