Refactored ThermoPhase::reportCSV
The reportCSV method is responsible for formatting and writing the data provided by the getCsvReportData method. Derived classes need only override the latter method to customize their reports. Also, the data which was not in a CSV format has been removed from the output so the name of the method is no longer misleading.
This commit is contained in:
Ray Speth
parent
858f355054
commit
3fae5d93f7
6 changed files with 100 additions and 435 deletions
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@ -821,16 +821,12 @@ public:
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*/
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virtual std::string report(bool show_thermo = true) const;
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//! returns a summary of the state of the phase to specified
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//! comma separated files
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/*!
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* @param csvFile ofstream file to print comma separated data for
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* the phase
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*/
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virtual void reportCSV(std::ofstream& csvFile) const;
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protected:
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virtual void getCsvReportData(std::vector<std::string>& names,
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std::vector<vector_fp>& data) const;
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//! Get the array of unscaled non-dimensional molality based
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//! activity coefficients at the current solution temperature,
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//! pressure, and solution concentration.
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@ -540,14 +540,6 @@ public:
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*/
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virtual std::string report(bool show_thermo = true) const;
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//! returns a summary of the state of the phase to specified
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//! comma separated files
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/*!
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* @param csvFile ofstream file to print comma separated data for
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* the phase
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*/
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virtual void reportCSV(std::ofstream& csvFile) const;
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protected:
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//! Main call to the tpx level to set the state of the system
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@ -1595,7 +1595,9 @@ public:
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*/
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virtual std::string report(bool show_thermo = true) const;
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//! returns a summary of the state of the phase to a comma separated file
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//! returns a summary of the state of the phase to a comma separated file.
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//! To customize the data included in the report, derived classes should
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//! override the getCsvReportData method.
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/*!
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* @param csvFile ofstream file to print comma separated data for
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* the phase
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@ -1606,6 +1608,11 @@ public:
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protected:
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//! Fills `names` and `data` with the column names and species thermo
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//! properties to be included in the output of the reportCSV method.
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virtual void getCsvReportData(std::vector<std::string>& names,
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std::vector<vector_fp>& data) const;
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//! Pointer to the calculation manager for species
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//! reference-state thermodynamic properties
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/*!
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@ -955,145 +955,44 @@ std::string MolalityVPSSTP::report(bool show_thermo) const
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/*
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* Format a summary of the mixture state for output.
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*/
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void MolalityVPSSTP::reportCSV(std::ofstream& csvFile) const
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void MolalityVPSSTP::getCsvReportData(std::vector<std::string>& names,
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std::vector<vector_fp>& data) const
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{
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names.clear();
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data.assign(10, vector_fp(nSpecies()));
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names.push_back("X");
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getMoleFractions(&data[0][0]);
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csvFile.precision(3);
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int tabS = 15;
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int tabM = 30;
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int tabL = 40;
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try {
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if (name() != "") {
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csvFile << "\n"+name()+"\n\n";
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}
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csvFile << setw(tabL) << "temperature (K) =" << setw(tabS) << temperature() << endl;
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csvFile << setw(tabL) << "pressure (Pa) =" << setw(tabS) << pressure() << endl;
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csvFile << setw(tabL) << "density (kg/m^3) =" << setw(tabS) << density() << endl;
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csvFile << setw(tabL) << "mean mol. weight (amu) =" << setw(tabS) << meanMolecularWeight() << endl;
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csvFile << setw(tabL) << "potential (V) =" << setw(tabS) << electricPotential() << endl;
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csvFile << endl;
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names.push_back("Molal");
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getMolalities(&data[1][0]);
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csvFile << setw(tabL) << "enthalpy (J/kg) = " << setw(tabS) << enthalpy_mass() << setw(tabL) << "enthalpy (J/kmol) = " << setw(tabS) << enthalpy_mole() << endl;
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csvFile << setw(tabL) << "internal E (J/kg) = " << setw(tabS) << intEnergy_mass() << setw(tabL) << "internal E (J/kmol) = " << setw(tabS) << intEnergy_mole() << endl;
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csvFile << setw(tabL) << "entropy (J/kg) = " << setw(tabS) << entropy_mass() << setw(tabL) << "entropy (J/kmol) = " << setw(tabS) << entropy_mole() << endl;
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csvFile << setw(tabL) << "Gibbs (J/kg) = " << setw(tabS) << gibbs_mass() << setw(tabL) << "Gibbs (J/kmol) = " << setw(tabS) << gibbs_mole() << endl;
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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;
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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;
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names.push_back("Chem. Pot. (J/kmol)");
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getChemPotentials(&data[2][0]);
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csvFile.precision(8);
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names.push_back("Chem. Pot. SS (J/kmol)");
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getStandardChemPotentials(&data[3][0]);
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vector<std::string> pNames;
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vector<vector_fp> data;
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vector_fp temp(nSpecies());
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names.push_back("Molal Act. Coeff.");
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getMolalityActivityCoefficients(&data[4][0]);
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getMoleFractions(&temp[0]);
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pNames.push_back("X");
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data.push_back(temp);
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try {
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getMolalities(&temp[0]);
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pNames.push_back("Molal");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getChemPotentials(&temp[0]);
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pNames.push_back("Chem. Pot. (J/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getStandardChemPotentials(&temp[0]);
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pNames.push_back("Chem. Pot. SS (J/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getMolalityActivityCoefficients(&temp[0]);
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pNames.push_back("Molal Act. Coeff.");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getActivities(&temp[0]);
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pNames.push_back("Molal Activity");
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data.push_back(temp);
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size_t iHp = speciesIndex("H+");
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if (iHp != npos) {
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double pH = -log(temp[iHp]) / log(10.0);
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csvFile << setw(tabL) << "pH = " << setw(tabS) << pH << endl;
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}
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarEnthalpies(&temp[0]);
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pNames.push_back("Part. Mol Enthalpy (J/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarEntropies(&temp[0]);
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pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarIntEnergies(&temp[0]);
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pNames.push_back("Part. Mol. Energy (J/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarCp(&temp[0]);
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pNames.push_back("Part. Mol. Cp (J/K/kmol");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarVolumes(&temp[0]);
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pNames.push_back("Part. Mol. Cv (J/K/kmol)");
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data.push_back(temp);
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} catch (CanteraError& err) {
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err.save();
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}
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names.push_back("Molal Activity");
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getActivities(&data[5][0]);
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csvFile << endl << setw(tabS) << "Species,";
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for (size_t i = 0; i < pNames.size(); i++) {
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csvFile << setw(tabM) << pNames[i] << ",";
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}
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csvFile << endl;
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/*
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csvFile.fill('-');
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csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
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csvFile.fill(' ');
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*/
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for (size_t k = 0; k < nSpecies(); k++) {
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csvFile << setw(tabS) << speciesName(k) + ",";
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if (data[0][k] > SmallNumber) {
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for (size_t i = 0; i < pNames.size(); i++) {
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csvFile << setw(tabM) << data[i][k] << ",";
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}
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csvFile << endl;
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} else {
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for (size_t i = 0; i < pNames.size(); i++) {
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csvFile << setw(tabM) << 0 << ",";
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}
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csvFile << endl;
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}
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}
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} catch (CanteraError& err) {
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err.save();
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}
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names.push_back("Part. Mol Enthalpy (J/kmol)");
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getPartialMolarEnthalpies(&data[5][0]);
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names.push_back("Part. Mol. Entropy (J/K/kmol)");
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getPartialMolarEntropies(&data[6][0]);
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names.push_back("Part. Mol. Energy (J/kmol)");
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getPartialMolarIntEnergies(&data[7][0]);
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names.push_back("Part. Mol. Cp (J/K/kmol");
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getPartialMolarCp(&data[8][0]);
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names.push_back("Part. Mol. Cv (J/K/kmol)");
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getPartialMolarVolumes(&data[9][0]);
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}
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}
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@ -555,8 +555,6 @@ void PureFluidPhase::setState_Psat(doublereal p, doublereal x)
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*/
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std::string PureFluidPhase::report(bool show_thermo) const
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{
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char p[800];
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string s = "";
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try {
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@ -665,149 +663,5 @@ std::string PureFluidPhase::report(bool show_thermo) const
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}
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return s;
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}
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//====================================================================================================================
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/*
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* Format a summary of the mixture state for output.
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*/
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void PureFluidPhase::reportCSV(std::ofstream& csvFile) const
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{
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csvFile.precision(3);
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int tabS = 15;
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int tabM = 30;
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int tabL = 40;
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try {
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if (name() != "") {
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csvFile << "\n"+name()+"\n\n";
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}
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csvFile << setw(tabL) << "temperature (K) =" << setw(tabS) << temperature() << endl;
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csvFile << setw(tabL) << "pressure (Pa) =" << setw(tabS) << pressure() << endl;
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csvFile << setw(tabL) << "density (kg/m^3) =" << setw(tabS) << density() << endl;
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csvFile << setw(tabL) << "mean mol. weight (amu) =" << setw(tabS) << meanMolecularWeight() << endl;
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csvFile << setw(tabL) << "potential (V) =" << setw(tabS) << electricPotential() << endl;
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if (eosType() == cPureFluid) {
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double xx = ((PureFluidPhase*)(this))->vaporFraction();
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csvFile << setw(tabL) << "vapor fraction = " << setw(tabS) << xx << endl;
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}
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csvFile << endl;
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csvFile << setw(tabL) << "enthalpy (J/kg) = " << setw(tabS) << enthalpy_mass() << setw(tabL) << "enthalpy (J/kmol) = " << setw(tabS) << enthalpy_mole() << endl;
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csvFile << setw(tabL) << "internal E (J/kg) = " << setw(tabS) << intEnergy_mass() << setw(tabL) << "internal E (J/kmol) = " << setw(tabS) << intEnergy_mole() << endl;
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csvFile << setw(tabL) << "entropy (J/kg) = " << setw(tabS) << entropy_mass() << setw(tabL) << "entropy (J/kmol) = " << setw(tabS) << entropy_mole() << endl;
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csvFile << setw(tabL) << "Gibbs (J/kg) = " << setw(tabS) << gibbs_mass() << setw(tabL) << "Gibbs (J/kmol) = " << setw(tabS) << gibbs_mole() << endl;
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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;
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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;
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csvFile.precision(8);
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size_t kk = nSpecies();
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std::vector<double> x(kk, 0.0);
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std::vector<double> y(kk, 0.0);
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std::vector<double> mu(kk, 0.0);
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std::vector<double> a(kk, 0.0);
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std::vector<double> ac(kk, 0.0);
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std::vector<double> hbar(kk, 0.0);
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std::vector<double> sbar(kk, 0.0);
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std::vector<double> ubar(kk, 0.0);
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std::vector<double> cpbar(kk, 0.0);
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std::vector<double> vbar(kk, 0.0);
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std::vector<std::string> pNames;
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std::vector<std::vector<double> > data;
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getMoleFractions(&x[0]);
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pNames.push_back("X");
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data.push_back(x);
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try {
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getMassFractions(&y[0]);
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pNames.push_back("Y");
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data.push_back(y);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getChemPotentials(&mu[0]);
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pNames.push_back("Chem. Pot (J/kmol)");
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data.push_back(mu);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getActivities(&a[0]);
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pNames.push_back("Activity");
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data.push_back(a);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getActivityCoefficients(&ac[0]);
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pNames.push_back("Act. Coeff.");
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data.push_back(ac);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarEnthalpies(&hbar[0]);
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pNames.push_back("Part. Mol Enthalpy (J/kmol)");
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data.push_back(hbar);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarEntropies(&sbar[0]);
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pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
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data.push_back(sbar);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarIntEnergies(&ubar[0]);
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pNames.push_back("Part. Mol. Energy (J/kmol)");
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data.push_back(ubar);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarCp(&cpbar[0]);
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pNames.push_back("Part. Mol. Cp (J/K/kmol");
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data.push_back(cpbar);
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} catch (CanteraError& err) {
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err.save();
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}
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try {
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getPartialMolarVolumes(&vbar[0]);
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pNames.push_back("Part. Mol. Cv (J/K/kmol)");
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data.push_back(vbar);
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} catch (CanteraError& err) {
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err.save();
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}
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csvFile << endl << setw(tabS) << "Species,";
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for (int i = 0; i < (int)pNames.size(); i++) {
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csvFile << setw(tabM) << pNames[i] << ",";
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}
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csvFile << endl;
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/*
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csvFile.fill('-');
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csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
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csvFile.fill(' ');
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*/
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for (size_t k = 0; k < kk; k++) {
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csvFile << setw(tabS) << speciesName(k) + ",";
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if (x[k] > SmallNumber) {
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for (int i = 0; i < (int)pNames.size(); i++) {
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csvFile << setw(tabM) << data[i][k] << ",";
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}
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csvFile << endl;
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} else {
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for (int i = 0; i < (int)pNames.size(); i++) {
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csvFile << setw(tabM) << 0 << ",";
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}
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csvFile << endl;
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}
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}
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} catch (CanteraError& err) {
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err.save();
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}
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}
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}
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@ -1354,156 +1354,73 @@ std::string ThermoPhase::report(bool show_thermo) const
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*/
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void ThermoPhase::reportCSV(std::ofstream& csvFile) const
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{
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csvFile.precision(3);
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int tabS = 15;
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int tabM = 30;
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int tabL = 40;
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try {
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if (name() != "") {
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csvFile << "\n"+name()+"\n\n";
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}
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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.precision(8);
|
||||
|
||||
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;
|
||||
vector_fp X(nSpecies());
|
||||
getMoleFractions(&X[0]);
|
||||
|
||||
csvFile.precision(8);
|
||||
std::vector<std::string> pNames;
|
||||
std::vector<vector_fp> data;
|
||||
getCsvReportData(pNames, data);
|
||||
|
||||
size_t kk = nSpecies();
|
||||
doublereal* x = new doublereal[kk];
|
||||
doublereal* y = new doublereal[kk];
|
||||
doublereal* mu = new doublereal[kk];
|
||||
doublereal* a = new doublereal[kk];
|
||||
doublereal* ac = new doublereal[kk];
|
||||
doublereal* hbar = new doublereal[kk];
|
||||
doublereal* sbar = new doublereal[kk];
|
||||
doublereal* ubar = new doublereal[kk];
|
||||
doublereal* cpbar= new doublereal[kk];
|
||||
doublereal* vbar = new doublereal[kk];
|
||||
std::vector<std::string> pNames;
|
||||
std::vector<doublereal*> data;
|
||||
|
||||
getMoleFractions(x);
|
||||
pNames.push_back("X");
|
||||
data.push_back(x);
|
||||
try {
|
||||
getMassFractions(y);
|
||||
pNames.push_back("Y");
|
||||
data.push_back(y);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getChemPotentials(mu);
|
||||
pNames.push_back("Chem. Pot (J/kmol)");
|
||||
data.push_back(mu);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getActivities(a);
|
||||
pNames.push_back("Activity");
|
||||
data.push_back(a);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getActivityCoefficients(ac);
|
||||
pNames.push_back("Act. Coeff.");
|
||||
data.push_back(ac);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getPartialMolarEnthalpies(hbar);
|
||||
pNames.push_back("Part. Mol Enthalpy (J/kmol)");
|
||||
data.push_back(hbar);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getPartialMolarEntropies(sbar);
|
||||
pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
|
||||
data.push_back(sbar);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getPartialMolarIntEnergies(ubar);
|
||||
pNames.push_back("Part. Mol. Energy (J/kmol)");
|
||||
data.push_back(ubar);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getPartialMolarCp(cpbar);
|
||||
pNames.push_back("Part. Mol. Cp (J/K/kmol");
|
||||
data.push_back(cpbar);
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
try {
|
||||
getPartialMolarVolumes(vbar);
|
||||
pNames.push_back("Part. Mol. Cv (J/K/kmol)");
|
||||
data.push_back(vbar);
|
||||
} 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 < kk; 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;
|
||||
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;
|
||||
}
|
||||
delete [] x;
|
||||
delete [] y;
|
||||
delete [] mu;
|
||||
delete [] a;
|
||||
delete [] ac;
|
||||
delete [] hbar;
|
||||
delete [] sbar;
|
||||
delete [] ubar;
|
||||
delete [] cpbar;
|
||||
delete [] vbar;
|
||||
|
||||
} catch (CanteraError& err) {
|
||||
err.save();
|
||||
}
|
||||
}
|
||||
|
||||
void ThermoPhase::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("Y");
|
||||
getMassFractions(&data[1][0]);
|
||||
|
||||
names.push_back("Chem. Pot (J/kmol)");
|
||||
getChemPotentials(&data[2][0]);
|
||||
|
||||
names.push_back("Activity");
|
||||
getActivities(&data[3][0]);
|
||||
|
||||
names.push_back("Act. Coeff.");
|
||||
getActivityCoefficients(&data[4][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]);
|
||||
}
|
||||
|
||||
}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue