コード例 #1
0
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();
}
コード例 #2
0
ファイル: SingleSpeciesTP.cpp プロジェクト: hgossler/cantera
void SingleSpeciesTP::setState_HP(doublereal h, doublereal p,
                                  doublereal tol)
{
    doublereal dt;
    setPressure(p);
    for (int n = 0; n < 50; n++) {
        dt = clip((h - enthalpy_mass())/cp_mass(), -100.0, 100.0);
        setState_TP(temperature() + dt, p);
        if (fabs(dt) < tol) {
            return;
        }
    }
    throw CanteraError("setState_HP","no convergence. dt = " + fp2str(dt));
}
コード例 #3
0
ファイル: MolalityVPSSTP.cpp プロジェクト: anujg1991/cantera
/*
 * 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();
    }
}
コード例 #4
0
ファイル: MolalityVPSSTP.cpp プロジェクト: anujg1991/cantera
/**
  * 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;
}
コード例 #5
0
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();
}
コード例 #6
0
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);
    }
}
コード例 #7
0
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;
}
コード例 #8
0
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();
}