void GibbsExcessVPSSTP::getActivities(doublereal* ac) const {
getActivityCoefficients(ac);
getMoleFractions(DATA_PTR(moleFractions_));
for (int k = 0; k < m_kk; k++) {
ac[k] *= moleFractions_[k];
}
}
void ThermoPhase::reportCSV(std::ofstream& csvFile) const
{
int tabS = 15;
int tabM = 30;
csvFile.precision(8);
vector_fp X(nSpecies());
getMoleFractions(&X[0]);
std::vector<std::string> pNames;
std::vector<vector_fp> data;
getCsvReportData(pNames, data);
csvFile << setw(tabS) << "Species,";
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << pNames[i] << ",";
}
csvFile << endl;
for (size_t k = 0; k < nSpecies(); k++) {
csvFile << setw(tabS) << speciesName(k) + ",";
if (X[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;
}
}
}
void ThermoPhase::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
if (phaseNode.hasChild("state")) {
setStateFromXML(phaseNode.child("state"));
}
xMol_Ref.resize(m_kk);
getMoleFractions(&xMol_Ref[0]);
}
void MolalityVPSSTP::calcMolalities() const
{
getMoleFractions(m_molalities.data());
double xmolSolvent = std::max(m_molalities[m_indexSolvent], m_xmolSolventMIN);
double denomInv = 1.0/ (m_Mnaught * xmolSolvent);
for (size_t k = 0; k < m_kk; k++) {
m_molalities[k] *= denomInv;
}
}
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 ThermoPhase::getdlnActCoeffdlnN_numderiv(const size_t ld, doublereal* const dlnActCoeffdlnN)
{
double deltaMoles_j = 0.0;
double pres = pressure();
// Evaluate the current base activity coefficients if necessary
vector_fp ActCoeff_Base(m_kk);
getActivityCoefficients(ActCoeff_Base.data());
vector_fp Xmol_Base(m_kk);
getMoleFractions(Xmol_Base.data());
// Make copies of ActCoeff and Xmol_ for use in taking differences
vector_fp ActCoeff(m_kk);
vector_fp Xmol(m_kk);
double v_totalMoles = 1.0;
double TMoles_base = v_totalMoles;
// Loop over the columns species to be deltad
for (size_t j = 0; j < m_kk; j++) {
// Calculate a value for the delta moles of species j
// -> Note Xmol_[] and Tmoles are always positive or zero quantities.
// -> experience has shown that you always need to make the deltas
// greater than needed to change the other mole fractions in order
// to capture some effects.
double moles_j_base = v_totalMoles * Xmol_Base[j];
deltaMoles_j = 1.0E-7 * moles_j_base + v_totalMoles * 1.0E-13 + 1.0E-150;
// Now, update the total moles in the phase and all of the mole
// fractions based on this.
v_totalMoles = TMoles_base + deltaMoles_j;
for (size_t k = 0; k < m_kk; k++) {
Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
}
Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
// Go get new values for the activity coefficients.
// -> Note this calls setState_PX();
setState_PX(pres, Xmol.data());
getActivityCoefficients(ActCoeff.data());
// Calculate the column of the matrix
double* const lnActCoeffCol = dlnActCoeffdlnN + ld * j;
for (size_t k = 0; k < m_kk; k++) {
lnActCoeffCol[k] = (2*moles_j_base + deltaMoles_j) *(ActCoeff[k] - ActCoeff_Base[k]) /
((ActCoeff[k] + ActCoeff_Base[k]) * deltaMoles_j);
}
// Revert to the base case Xmol_, v_totalMoles
v_totalMoles = TMoles_base;
Xmol = Xmol_Base;
}
setState_PX(pres, Xmol_Base.data());
}
/*
* calcMolalities():
* We calculate the vector of molalities of the species
* in the phase and store the result internally:
* \f[
* m_i = (n_i) / (1000 * M_o * n_{o,p})
* \f]
* where
* - \f$ M_o \f$ is the molecular weight of the solvent
* - \f$ n_o \f$ is the mole fraction of the solvent
* - \f$ n_i \f$ is the mole fraction of the solute.
* - \f$ n_{o,p} = max (n_{o, min}, n_o) \f$
* - \f$ n_{o,min} \f$ = minimum mole fraction of solvent allowed
* in the denominator.
*/
void MolalityVPSSTP::calcMolalities() const
{
getMoleFractions(DATA_PTR(m_molalities));
double xmolSolvent = m_molalities[m_indexSolvent];
if (xmolSolvent < m_xmolSolventMIN) {
xmolSolvent = m_xmolSolventMIN;
}
double denomInv = 1.0/ (m_Mnaught * xmolSolvent);
for (size_t k = 0; k < m_kk; k++) {
m_molalities[k] *= denomInv;
}
}
dvec CanteraGas::calculateReactantMixture(const std::string& fuel,
const std::string& oxidizer,
double equivalenceRatio)
{
size_t mC = thermo.elementIndex("C");
size_t mO = thermo.elementIndex("O");
size_t mH = thermo.elementIndex("H");
double Cf(0), Hf(0), Of(0); // moles of C/H/O in fuel
double Co(0), Ho(0), Oo(0); // moles of C/H/O in oxidizer
dvec Xf(nSpec), Xo(nSpec), Xr(nSpec);
thermo.setState_TPX(300.0, pressure, fuel);
getMoleFractions(Xf);
thermo.setState_TPX(300.0, pressure, oxidizer);
getMoleFractions(Xo);
dvec a(thermo.nElements());
for (size_t k=0; k<nSpec; k++) {
thermo.getAtoms(k, &a[0]);
if (mC != npos) {
Cf += a[mC]*Xf[k];
Co += a[mC]*Xo[k];
}
if (mH != npos) {
Hf += a[mH]*Xf[k];
Ho += a[mH]*Xo[k];
}
if (mO != npos) {
Of += a[mO]*Xf[k];
Oo += a[mO]*Xo[k];
}
}
double stoichAirFuelRatio = -(Of-2*Cf-Hf/2)/(Oo-2*Co-Ho/2);
Xr = Xf * equivalenceRatio + stoichAirFuelRatio * Xo;
Xr /= Xr.sum();
return Xr;
}
void MixtureFugacityTP::setState_TR(doublereal T, doublereal rho)
{
getMoleFractions(DATA_PTR(moleFractions_));
Phase::setTemperature(T);
_updateReferenceStateThermo();
Phase::setDensity(rho);
doublereal mv = molarVolume();
// depends on mole fraction and temperature
updateMixingExpressions();
m_Pcurrent = pressureCalc(T, mv);
iState_ = phaseState(true);
}
void LatticeSolidPhase::_updateThermo() const
{
doublereal tnow = temperature();
if (m_tlast != tnow) {
getMoleFractions(DATA_PTR(m_x));
size_t strt = 0;
for (size_t n = 0; n < m_nlattice; n++) {
m_lattice[n]->setTemperature(tnow);
m_lattice[n]->setMoleFractions(DATA_PTR(m_x) + strt);
m_lattice[n]->setPressure(m_press);
strt += m_lattice[n]->nSpecies();
}
m_tlast = tnow;
}
}
void ThermoPhase::setReferenceComposition(const doublereal* const x)
{
warn_deprecated("ThermoPhase::setReferenceComposition",
"To be removed after Cantera 2.3.");
xMol_Ref.resize(m_kk);
if (x) {
copy(x, x + m_kk, xMol_Ref.begin());
} else {
getMoleFractions(&xMol_Ref[0]);
}
double sum = accumulate(xMol_Ref.begin(), xMol_Ref.end(), -1.0);
if (fabs(sum) > 1.0E-11) {
throw CanteraError("ThermoPhase::setReferenceComposition",
"input mole fractions don't sum to 1.0");
}
}
void LatticeSolidPhase::_updateThermo() const {
doublereal tnow = temperature();
// if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
// throw CanteraError("_updateThermo","molar density changed from "
// +fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
//}
if (m_tlast != tnow) {
int n;
getMoleFractions(DATA_PTR(m_x));
int strt = 0;
for (n = 0; n < m_nlattice; n++) {
m_lattice[n]->setTemperature(tnow);
m_lattice[n]->setMoleFractions(DATA_PTR(m_x) + strt);
m_lattice[n]->setPressure(m_press);
strt += m_lattice[n]->nSpecies();
}
m_tlast = tnow;
}
}
void MolalityVPSSTP::getCsvReportData(std::vector<std::string>& names,
std::vector<vector_fp>& data) const
{
names.clear();
data.assign(10, vector_fp(nSpecies()));
names.push_back("X");
getMoleFractions(&data[0][0]);
names.push_back("Molal");
getMolalities(&data[1][0]);
names.push_back("Chem. Pot. (J/kmol)");
getChemPotentials(&data[2][0]);
names.push_back("Chem. Pot. SS (J/kmol)");
getStandardChemPotentials(&data[3][0]);
names.push_back("Molal Act. Coeff.");
getMolalityActivityCoefficients(&data[4][0]);
names.push_back("Molal Activity");
getActivities(&data[5][0]);
names.push_back("Part. Mol Enthalpy (J/kmol)");
getPartialMolarEnthalpies(&data[5][0]);
names.push_back("Part. Mol. Entropy (J/K/kmol)");
getPartialMolarEntropies(&data[6][0]);
names.push_back("Part. Mol. Energy (J/kmol)");
getPartialMolarIntEnergies(&data[7][0]);
names.push_back("Part. Mol. Cp (J/K/kmol");
getPartialMolarCp(&data[8][0]);
names.push_back("Part. Mol. Cv (J/K/kmol)");
getPartialMolarVolumes(&data[9][0]);
}
void MixtureFugacityTP::setMassFractions(const doublereal* const y)
{
Phase::setMassFractions(y);
getMoleFractions(DATA_PTR(moleFractions_));
}
void MixtureFugacityTP::setMoleFractions_NoNorm(const doublereal* const x)
{
Phase::setMoleFractions_NoNorm(x);
getMoleFractions(DATA_PTR(moleFractions_));
}
void MixtureFugacityTP::setState_TP(doublereal t, doublereal pres)
{
/*
* A pretty tricky algorithm is needed here, due to problems involving
* standard states of real fluids. For those cases you need
* to combine the T and P specification for the standard state, or else
* you may venture into the forbidden zone, especially when nearing the
* triple point.
* Therefore, we need to do the standard state thermo calc with the
* (t, pres) combo.
*/
getMoleFractions(DATA_PTR(moleFractions_));
Phase::setTemperature(t);
_updateReferenceStateThermo();
// Depends on the mole fractions and the temperature
updateMixingExpressions();
m_Pcurrent = pres;
if (forcedState_ == FLUID_UNDEFINED) {
double rhoNow = Phase::density();
double rho = densityCalc(t, pres, iState_, rhoNow);
if (rho > 0.0) {
Phase::setDensity(rho);
m_Pcurrent = pres;
iState_ = phaseState(true);
} else {
if (rho < -1.5) {
rho = densityCalc(t, pres, FLUID_UNDEFINED , rhoNow);
if (rho > 0.0) {
Phase::setDensity(rho);
m_Pcurrent = pres;
iState_ = phaseState(true);
} else {
throw CanteraError("MixtureFugacityTP::setState_TP()", "neg rho");
}
} else {
throw CanteraError("MixtureFugacityTP::setState_TP()", "neg rho");
}
}
} else if (forcedState_ == FLUID_GAS) {
// Normal density calculation
if (iState_ < FLUID_LIQUID_0) {
double rhoNow = Phase::density();
double rho = densityCalc(t, pres, iState_, rhoNow);
if (rho > 0.0) {
Phase::setDensity(rho);
m_Pcurrent = pres;
iState_ = phaseState(true);
if (iState_ >= FLUID_LIQUID_0) {
throw CanteraError("MixtureFugacityTP::setState_TP()", "wrong state");
}
} else {
throw CanteraError("MixtureFugacityTP::setState_TP()", "neg rho");
}
}
} else if (forcedState_ > FLUID_LIQUID_0) {
if (iState_ >= FLUID_LIQUID_0) {
double rhoNow = Phase::density();
double rho = densityCalc(t, pres, iState_, rhoNow);
if (rho > 0.0) {
Phase::setDensity(rho);
m_Pcurrent = pres;
iState_ = phaseState(true);
if (iState_ == FLUID_GAS) {
throw CanteraError("MixtureFugacityTP::setState_TP()", "wrong state");
}
} else {
throw CanteraError("MixtureFugacityTP::setState_TP()", "neg rho");
}
}
}
}
/*
* 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();
}
}
/*
* setMolalitiesByName()
*
* This routine sets the molalities by name
* HKM -> Might need to be more complicated here, setting
* neutrals so that the existing mole fractions are
* preserved.
*/
void MolalityVPSSTP::setMolalitiesByName(compositionMap& mMap)
{
size_t kk = nSpecies();
doublereal x;
/*
* Get a vector of mole fractions
*/
vector_fp mf(kk, 0.0);
getMoleFractions(DATA_PTR(mf));
double xmolS = mf[m_indexSolvent];
double xmolSmin = std::max(xmolS, m_xmolSolventMIN);
compositionMap::iterator p;
for (size_t k = 0; k < kk; k++) {
p = mMap.find(speciesName(k));
if (p != mMap.end()) {
x = mMap[speciesName(k)];
if (x > 0.0) {
mf[k] = x * m_Mnaught * xmolSmin;
}
}
}
/*
* check charge neutrality
*/
size_t largePos = npos;
double cPos = 0.0;
size_t largeNeg = npos;
double cNeg = 0.0;
double sum = 0.0;
for (size_t k = 0; k < kk; k++) {
double ch = charge(k);
if (mf[k] > 0.0) {
if (ch > 0.0) {
if (ch * mf[k] > cPos) {
largePos = k;
cPos = ch * mf[k];
}
}
if (ch < 0.0) {
if (fabs(ch) * mf[k] > cNeg) {
largeNeg = k;
cNeg = fabs(ch) * mf[k];
}
}
}
sum += mf[k] * ch;
}
if (sum != 0.0) {
if (sum > 0.0) {
if (cPos > sum) {
mf[largePos] -= sum / charge(largePos);
} else {
throw CanteraError("MolalityVPSSTP:setMolalitiesbyName",
"unbalanced charges");
}
} else {
if (cNeg > (-sum)) {
mf[largeNeg] -= (-sum) / fabs(charge(largeNeg));
} else {
throw CanteraError("MolalityVPSSTP:setMolalitiesbyName",
"unbalanced charges");
}
}
}
sum = 0.0;
for (size_t k = 0; k < kk; k++) {
sum += mf[k];
}
sum = 1.0/sum;
for (size_t k = 0; k < kk; k++) {
mf[k] *= sum;
}
setMoleFractions(DATA_PTR(mf));
/*
* After we formally set the mole fractions, we
* calculate the molalities again and store it in
* this object.
*/
calcMolalities();
}
void MixtureFugacityTP::setConcentrations(const doublereal* const c)
{
Phase::setConcentrations(c);
getMoleFractions(DATA_PTR(moleFractions_));
}
void GibbsExcessVPSSTP::setConcentrations(const doublereal* const c) {
State::setConcentrations(c);
getMoleFractions(DATA_PTR(moleFractions_));
calcDensity();
}
void GibbsExcessVPSSTP::setMoleFractions_NoNorm(const doublereal* const x) {
State::setMoleFractions_NoNorm(x);
getMoleFractions(DATA_PTR(moleFractions_));
calcDensity();
}
void GibbsExcessVPSSTP::setMassFractions(const doublereal* const y) {
State::setMassFractions(y);
getMoleFractions(DATA_PTR(moleFractions_));
calcDensity();
}
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 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();
}
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();
}
/*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void GibbsExcessVPSSTP::initThermo() {
initLengths();
VPStandardStateTP::initThermo();
getMoleFractions(DATA_PTR(moleFractions_));
}
/**
* 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;
}
void LatticePhase::getActivityConcentrations(doublereal* c) const
{
getMoleFractions(c);
}
void GibbsExcessVPSSTP::setState_TPX(doublereal t, doublereal p, const doublereal* x) {
State::setMoleFractions(x);
getMoleFractions(DATA_PTR(moleFractions_));
setState_TP(t, p);
}
void MixtureFugacityTP::setMoleFractions_NoState(const doublereal* const x)
{
Phase::setMoleFractions(x);
getMoleFractions(DATA_PTR(moleFractions_));
updateMixingExpressions();
}
