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added reportCSV method to ThermoPhase class and all other derived classes that currently contain the report method. reportCSV will output phase data to a text file and a comma separated file that are passed in.

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This commit is contained in:
Christopher Lueth 2010-04-01 23:05:39 +00:00
parent a6042af1e7
commit 58719349cb
12 changed files with 626 additions and 2 deletions
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96
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -23,6 +23,7 @@
#include "GibbsExcessVPSSTP.h"
#include <iomanip>
using namespace std;
namespace Cantera {
@ -406,6 +407,101 @@ namespace Cantera {
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void GibbsExcessVPSSTP::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << electricPotential() << ",\n";
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
/*
// NOT USED!!!!!
int kk = nSpecies();
array_fp x(kk);
array_fp y(kk);
array_fp mu(kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
doublereal rt = GasConstant * temperature();
int k;
// ThermoPhase original above...changed to below comments in GibbsExcessVPSSTP::report()
// int kk = nSpecies();
// array_fp x(kk);
// array_fp molal(kk);
// array_fp mu(kk);
// array_fp muss(kk);
// array_fp acMolal(kk);
// array_fp actMolal(kk);
// getMoleFractions(&x[0]);
//
// getChemPotentials(&mu[0]);
// getStandardChemPotentials(&muss[0]);
// getActivities(&actMolal[0]);
if (show_thermo) {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y" << "," << setw(tabS) << "Chem. Pot. / RT\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << "," << setw(tabS) << mu[k]/rt << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
*/
}
catch (CanteraError) {
;
}
}
}

12
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -541,6 +541,18 @@ namespace Cantera {
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to specified
//! comma separated files
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
private:

96
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -28,6 +28,7 @@
#include "mix_defs.h"
#include <cmath>
#include <iomanip>
using namespace std;
@ -1765,6 +1766,101 @@ namespace Cantera {
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void IonsFromNeutralVPSSTP::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << electricPotential() << ",\n";
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
/*
// NOT USED!!!!!
int kk = nSpecies();
array_fp x(kk);
array_fp y(kk);
array_fp mu(kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
doublereal rt = GasConstant * temperature();
int k;
// ThermoPhase original above...changed to below comments in GibbsExcessVPSSTP::report()
// int kk = nSpecies();
// array_fp x(kk);
// array_fp molal(kk);
// array_fp mu(kk);
// array_fp muss(kk);
// array_fp acMolal(kk);
// array_fp actMolal(kk);
// getMoleFractions(&x[0]);
//
// getChemPotentials(&mu[0]);
// getStandardChemPotentials(&muss[0]);
// getActivities(&actMolal[0]);
if (show_thermo) {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y" << "," << setw(tabS) << "Chem. Pot. / RT\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << "," << setw(tabS) << mu[k]/rt << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
*/
}
catch (CanteraError) {
;
}
}
}

11
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -720,6 +720,17 @@ namespace Cantera {
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to specified
//! comma separated files
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
private:

97
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -19,7 +19,7 @@
#include "MargulesVPSSTP.h"
#include "ThermoFactory.h"
#include <iomanip>
using namespace std;
@ -1171,6 +1171,101 @@ namespace Cantera {
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void MargulesVPSSTP::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << electricPotential() << ",\n";
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
/*
// NOT USED!!!!!
int kk = nSpecies();
array_fp x(kk);
array_fp y(kk);
array_fp mu(kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
doublereal rt = GasConstant * temperature();
int k;
// ThermoPhase original above...changed to below comments in GibbsExcessVPSSTP::report()
// int kk = nSpecies();
// array_fp x(kk);
// array_fp molal(kk);
// array_fp mu(kk);
// array_fp muss(kk);
// array_fp acMolal(kk);
// array_fp actMolal(kk);
// getMoleFractions(&x[0]);
//
// getChemPotentials(&mu[0]);
// getStandardChemPotentials(&muss[0]);
// getActivities(&actMolal[0]);
if (show_thermo) {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y" << "," << setw(tabS) << "Chem. Pot. / RT\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << "," << setw(tabS) << mu[k]/rt << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(40) << "X" << "," << setw(tabS) << "Y\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(40) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
*/
}
catch (CanteraError) {
;
}
}
}

11
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -738,6 +738,17 @@ namespace Cantera {
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to specified
//! comma separated files
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
private:

94
Cantera/src/thermo/MolalityVPSSTP.cpp
View file

@ -24,6 +24,7 @@
#include "MolalityVPSSTP.h"
#include <iomanip>
using namespace std;
namespace Cantera {
@ -910,6 +911,99 @@ namespace Cantera {
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void MolalityVPSSTP::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << electricPotential() << ",\n";
int kk = nSpecies();
array_fp x(kk);
array_fp molal(kk);
array_fp mu(kk);
array_fp muss(kk);
array_fp acMolal(kk);
array_fp actMolal(kk);
getMoleFractions(&x[0]);
getMolalities(&molal[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getMolalityActivityCoefficients(&acMolal[0]);
getActivities(&actMolal[0]);
int iHp = speciesIndex("H+");
if (iHp >= 0) {
double pH = -log(actMolal[iHp]) / log(10.0);
textFile << setw(tabM) << "pH\n";
csvFile << setw(tabM) << pH << ",\n";
}
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
int k;
if (show_thermo) {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Molalities" << "," << setw(tabM) << "Chem. Pot. (J/kmol)" << "," << setw(tabM) << "Chem Pot SS (J/kmol)" << "," << setw(tabS) << "ActCoeffMolal\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << molal[k] << "," << setw(tabM) << mu[k] << "," << setw(tabM) << muss[k] << "," << setw(tabM) << acMolal[k] << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << molal[k] << "," << setw(tabM) << 0 << "," << setw(tabM) << muss[k] << "," << setw(tabM) << acMolal[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Molalities\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << molal[k] << ",\n";
}
}
}
catch (CanteraError) {
;
}
}
}

12
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -800,6 +800,18 @@ namespace Cantera {
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to specified
//! comma separated files
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
protected:
//! Get the array of unscaled non-dimensional molality based

92
Cantera/src/thermo/PureFluidPhase.cpp
View file

@ -17,6 +17,7 @@
#include "../../../ext/tpx/utils.h"
#include <cstdlib>
#include <iomanip>
namespace Cantera {
@ -427,8 +428,97 @@ namespace Cantera {
}
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void PureFluidPhase::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
if (eosType() == cPureFluid) {
double xx = ((PureFluidPhase *) (this))->vaporFraction();
textFile << setw(tabM) << "vapor fraction\n";
csvFile << setw(tabM) << xx << ",\n";
}
doublereal phi = electricPotential();
if (phi != 0.0) {
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << phi << ",\n";
}
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
int kk = nSpecies();
array_fp x(kk);
array_fp y(kk);
array_fp mu(kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
doublereal rt = GasConstant * temperature();
int k;
if (show_thermo) {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Y" << "," << setw(tabS) << "Chem. Pot. / RT\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << "," << setw(tabS) << mu[k]/rt << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Y\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
catch (CanteraError) {
;
}
}
}
#endif // WITH_PURE_FLUIDS

12
Cantera/src/thermo/PureFluidPhase.h
View file

@ -303,6 +303,18 @@ namespace Cantera {
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to specified
//! comma separated files
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
protected:
//! Main call to the tpx level to set the state of the system

84
Cantera/src/thermo/ThermoPhase.cpp
View file

@ -21,6 +21,7 @@
#endif
#include "ThermoPhase.h"
#include <iomanip>
//@{
#ifndef MAX
@ -1135,5 +1136,88 @@ namespace Cantera {
return s;
}
/*
* Format a summary of the mixture state for output.
*/
void ThermoPhase::reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo) const {
csvFile.precision(6);
int tabS = 20;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
textFile << "\n"+name()+"\n\n";
csvFile << "\n\n\n";
}
textFile << setw(tabM) << "temperature (K)\n";
csvFile << setw(tabM) << temperature() << ",\n";
textFile << setw(tabM) << "pressure (Pa)\n";
csvFile << setw(tabM) << pressure() << ",\n";
textFile << setw(tabM) << "density (kg/m^3)\n";
csvFile << setw(tabM) << density() << ",\n";
textFile << setw(tabM) << "mean mol. weight (amu)\n";
csvFile << setw(tabM) << meanMolecularWeight() << ",\n";
doublereal phi = electricPotential();
if (phi != 0.0) {
textFile << setw(tabM) << "potential (V)\n";
csvFile << setw(tabM) << phi << ",\n";
}
if (show_thermo) {
textFile << endl;
csvFile << endl;
textFile << setw(tabM) << "enthalpy (J/kg)" << "," << setw(tabM) << "enthalpy (J/kmol)\n";
csvFile << setw(tabM) << enthalpy_mass() << "," << setw(tabM) << enthalpy_mole() << ",\n";
textFile << setw(tabM) << "internal E (J/kg)" << "," << setw(tabM) << "internal E (J/kmol)\n";
csvFile << setw(tabM) << intEnergy_mass() << "," << setw(tabM) << intEnergy_mole() << ",\n";
textFile << setw(tabM) << "entropy (J/kg)" << "," << setw(tabM) << "entropy (J/kmol)\n";
csvFile << setw(tabM) << entropy_mass() << "," << setw(tabM) << entropy_mole() << ",\n";
textFile << setw(tabM) << "Gibbs (J/kg)" << "," << setw(tabM) << "Gibbs (J/kmol)\n";
csvFile << setw(tabM) << gibbs_mass() << "," << setw(tabM) << gibbs_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_p (J/K/kg)" << "," << setw(tabL) << "heat capacity c_p (J/K/kmol)\n";
csvFile << setw(tabL) << cp_mass() << "," << setw(tabL) << cp_mole() << ",\n";
textFile << setw(tabL) << "heat capacity c_v (J/K/kg)" << "," << setw(tabL) << "heat capacity c_v (J/K/kmol)\n";
csvFile << setw(tabL) << cv_mass() << "," << setw(tabL) << cv_mole() << ",\n";
}
int kk = nSpecies();
array_fp x(kk);
array_fp y(kk);
array_fp mu(kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
doublereal rt = GasConstant * temperature();
int k;
if (show_thermo) {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Y" << "," << setw(tabS) << "Chem. Pot. / RT\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << "," << setw(tabS) << mu[k]/rt << ",\n";
}
else {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
else {
textFile << "\n" << setw(2*tabS) << "X" << "," << setw(tabS) << "Y\n";
csvFile << "\n\n";
for (k = 0; k < kk; k++) {
textFile << setw(tabS) << speciesName(k) << ",\n";
csvFile << setw(2*tabS) << x[k] << "," << setw(tabS) << y[k] << ",\n";
}
}
}
catch (CanteraError) {
;
}
}
}

11
Cantera/src/thermo/ThermoPhase.h
View file

@ -2111,6 +2111,17 @@ namespace Cantera {
* about the thermodynamic state of the system.
*/
virtual std::string report(bool show_thermo = true) const;
//! returns a summary of the state of the phase to a comma separated file
/*!
* @param textFile ofstream file to print textual variable names that
* will correspod to data in comma separated file (csv).
* @param csvFile ofstream file to print comma separated data for
* the phase
* @param show_thermo If true, extra information is printed out
* about the thermodynamic state of the system.
*/
virtual void reportCSV(std::ofstream& textFile, std::ofstream& csvFile, bool show_thermo = true) const;
protected: