void VCS_PROB::reportCSV(const std::string& reportFile)
{
size_t k;
size_t istart;
double vol = 0.0;
string sName;
FILE* FP = fopen(reportFile.c_str(), "w");
if (!FP) {
plogf("Failure to open file\n");
exit(EXIT_FAILURE);
}
double Temp = T;
std::vector<double> volPM(nspecies, 0.0);
std::vector<double> activity(nspecies, 0.0);
std::vector<double> ac(nspecies, 0.0);
std::vector<double> mu(nspecies, 0.0);
std::vector<double> mu0(nspecies, 0.0);
std::vector<double> molalities(nspecies, 0.0);
vol = 0.0;
size_t iK = 0;
for (size_t iphase = 0; iphase < NPhase; iphase++) {
istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
//const Cantera::ThermoPhase *tptr = volP->ptrThermoPhase();
size_t nSpeciesPhase = volP->nSpecies();
volPM.resize(nSpeciesPhase, 0.0);
volP->sendToVCS_VolPM(VCS_DATA_PTR(volPM));
double TMolesPhase = volP->totalMoles();
double VolPhaseVolumes = 0.0;
for (k = 0; k < nSpeciesPhase; k++) {
iK++;
VolPhaseVolumes += volPM[istart + k] * mf[istart + k];
}
VolPhaseVolumes *= TMolesPhase;
vol += VolPhaseVolumes;
}
fprintf(FP,"--------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT"
" -----------------------------\n");
fprintf(FP,"Temperature = %11.5g kelvin\n", Temp);
fprintf(FP,"Pressure = %11.5g Pascal\n", PresPA);
fprintf(FP,"Total Volume = %11.5g m**3\n", vol);
fprintf(FP,"Number Basis optimizations = %d\n", m_NumBasisOptimizations);
fprintf(FP,"Number VCS iterations = %d\n", m_Iterations);
iK = 0;
for (size_t iphase = 0; iphase < NPhase; iphase++) {
istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
const Cantera::ThermoPhase<doublereal>* tp = volP->ptrThermoPhase();
string phaseName = volP->PhaseName;
size_t nSpeciesPhase = volP->nSpecies();
volP->sendToVCS_VolPM(VCS_DATA_PTR(volPM));
double TMolesPhase = volP->totalMoles();
//AssertTrace(TMolesPhase == m_mix->phaseMoles(iphase));
activity.resize(nSpeciesPhase, 0.0);
ac.resize(nSpeciesPhase, 0.0);
mu0.resize(nSpeciesPhase, 0.0);
mu.resize(nSpeciesPhase, 0.0);
volPM.resize(nSpeciesPhase, 0.0);
molalities.resize(nSpeciesPhase, 0.0);
int actConvention = tp->activityConvention();
tp->getActivities(VCS_DATA_PTR(activity));
tp->getActivityCoefficients(VCS_DATA_PTR(ac));
tp->getStandardChemPotentials(VCS_DATA_PTR(mu0));
tp->getPartialMolarVolumes(VCS_DATA_PTR(volPM));
tp->getChemPotentials(VCS_DATA_PTR(mu));
double VolPhaseVolumes = 0.0;
for (k = 0; k < nSpeciesPhase; k++) {
VolPhaseVolumes += volPM[k] * mf[istart + k];
}
VolPhaseVolumes *= TMolesPhase;
vol += VolPhaseVolumes;
if (actConvention == 1) {
const Cantera::MolalityVPSSTP* mTP = static_cast<const Cantera::MolalityVPSSTP*>(tp);
tp->getChemPotentials(VCS_DATA_PTR(mu));
mTP->getMolalities(VCS_DATA_PTR(molalities));
tp->getChemPotentials(VCS_DATA_PTR(mu));
if (iphase == 0) {
fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, "
"Molalities, ActCoeff, Activity,"
"ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume\n");
fprintf(FP," , , (kmol), , "
" , , ,"
" (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n");
}
for (k = 0; k < nSpeciesPhase; k++) {
sName = tp->speciesName(k);
fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e,"
"%11.3e, %11.3e, %11.3e, %11.3e, %11.3e\n",
sName.c_str(),
phaseName.c_str(), TMolesPhase,
mf[istart + k], molalities[k], ac[k], activity[k],
mu0[k]*1.0E-6, mu[k]*1.0E-6,
mf[istart + k] * TMolesPhase,
volPM[k], VolPhaseVolumes);
}
} else {
if (iphase == 0) {
fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, "
"Molalities, ActCoeff, Activity,"
" ChemPotSS0, ChemPot, mole_num, PMVol, Phase_Volume\n");
fprintf(FP," , , (kmol), , "
" , , ,"
" (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n");
}
for (k = 0; k < nSpeciesPhase; k++) {
molalities[k] = 0.0;
}
for (k = 0; k < nSpeciesPhase; k++) {
sName = tp->speciesName(k);
fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e, "
"%11.3e, %11.3e,% 11.3e, %11.3e, %11.3e\n",
sName.c_str(),
phaseName.c_str(), TMolesPhase,
mf[istart + k], molalities[k], ac[k],
activity[k], mu0[k]*1.0E-6, mu[k]*1.0E-6,
mf[istart + k] * TMolesPhase,
volPM[k], VolPhaseVolumes);
}
}
#ifdef DEBUG_MODE
/*
* Check consistency: These should be equal
*/
tp->getChemPotentials(VCS_DATA_PTR(m_gibbsSpecies)+istart);
for (k = 0; k < nSpeciesPhase; k++) {
if (!vcs_doubleEqual(m_gibbsSpecies[istart+k], mu[k])) {
fprintf(FP,"ERROR: incompatibility!\n");
fclose(FP);
plogf("ERROR: incompatibility!\n");
exit(EXIT_FAILURE);
}
}
#endif
iK += nSpeciesPhase;
}
fclose(FP);
}
void VCS_PROB::reportCSV(const std::string& reportFile)
{
FILE* FP = fopen(reportFile.c_str(), "w");
if (!FP) {
throw CanteraError("VCS_PROB::reportCSV", "Failure to open file");
}
vector_fp volPM(nspecies, 0.0);
vector_fp activity(nspecies, 0.0);
vector_fp ac(nspecies, 0.0);
vector_fp mu(nspecies, 0.0);
vector_fp mu0(nspecies, 0.0);
vector_fp molalities(nspecies, 0.0);
double vol = 0.0;
size_t iK = 0;
for (size_t iphase = 0; iphase < NPhase; iphase++) {
size_t istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
size_t nSpeciesPhase = volP->nSpecies();
volPM.resize(nSpeciesPhase, 0.0);
volP->sendToVCS_VolPM(&volPM[0]);
double TMolesPhase = volP->totalMoles();
double VolPhaseVolumes = 0.0;
for (size_t k = 0; k < nSpeciesPhase; k++) {
iK++;
VolPhaseVolumes += volPM[istart + k] * mf[istart + k];
}
VolPhaseVolumes *= TMolesPhase;
vol += VolPhaseVolumes;
}
fprintf(FP,"--------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT"
" -----------------------------\n");
fprintf(FP,"Temperature = %11.5g kelvin\n", T);
fprintf(FP,"Pressure = %11.5g Pascal\n", PresPA);
fprintf(FP,"Total Volume = %11.5g m**3\n", vol);
fprintf(FP,"Number Basis optimizations = %d\n", m_NumBasisOptimizations);
fprintf(FP,"Number VCS iterations = %d\n", m_Iterations);
iK = 0;
for (size_t iphase = 0; iphase < NPhase; iphase++) {
size_t istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
const ThermoPhase* tp = volP->ptrThermoPhase();
string phaseName = volP->PhaseName;
size_t nSpeciesPhase = volP->nSpecies();
volP->sendToVCS_VolPM(&volPM[0]);
double TMolesPhase = volP->totalMoles();
activity.resize(nSpeciesPhase, 0.0);
ac.resize(nSpeciesPhase, 0.0);
mu0.resize(nSpeciesPhase, 0.0);
mu.resize(nSpeciesPhase, 0.0);
volPM.resize(nSpeciesPhase, 0.0);
molalities.resize(nSpeciesPhase, 0.0);
int actConvention = tp->activityConvention();
tp->getActivities(&activity[0]);
tp->getActivityCoefficients(&ac[0]);
tp->getStandardChemPotentials(&mu0[0]);
tp->getPartialMolarVolumes(&volPM[0]);
tp->getChemPotentials(&mu[0]);
double VolPhaseVolumes = 0.0;
for (size_t k = 0; k < nSpeciesPhase; k++) {
VolPhaseVolumes += volPM[k] * mf[istart + k];
}
VolPhaseVolumes *= TMolesPhase;
vol += VolPhaseVolumes;
if (actConvention == 1) {
const MolalityVPSSTP* mTP = static_cast<const MolalityVPSSTP*>(tp);
tp->getChemPotentials(&mu[0]);
mTP->getMolalities(&molalities[0]);
tp->getChemPotentials(&mu[0]);
if (iphase == 0) {
fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, "
"Molalities, ActCoeff, Activity,"
"ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume\n");
fprintf(FP," , , (kmol), , "
" , , ,"
" (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n");
}
for (size_t k = 0; k < nSpeciesPhase; k++) {
std::string sName = tp->speciesName(k);
fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e,"
"%11.3e, %11.3e, %11.3e, %11.3e, %11.3e\n",
sName.c_str(),
phaseName.c_str(), TMolesPhase,
mf[istart + k], molalities[k], ac[k], activity[k],
mu0[k]*1.0E-6, mu[k]*1.0E-6,
mf[istart + k] * TMolesPhase,
volPM[k], VolPhaseVolumes);
}
} else {
if (iphase == 0) {
fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, "
"Molalities, ActCoeff, Activity,"
" ChemPotSS0, ChemPot, mole_num, PMVol, Phase_Volume\n");
fprintf(FP," , , (kmol), , "
" , , ,"
" (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n");
}
for (size_t k = 0; k < nSpeciesPhase; k++) {
molalities[k] = 0.0;
}
for (size_t k = 0; k < nSpeciesPhase; k++) {
std::string sName = tp->speciesName(k);
fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e, "
"%11.3e, %11.3e,% 11.3e, %11.3e, %11.3e\n",
sName.c_str(),
phaseName.c_str(), TMolesPhase,
mf[istart + k], molalities[k], ac[k],
activity[k], mu0[k]*1.0E-6, mu[k]*1.0E-6,
mf[istart + k] * TMolesPhase,
volPM[k], VolPhaseVolumes);
}
}
iK += nSpeciesPhase;
}
fclose(FP);
}
