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(); }
/* * 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(); }
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(); }