int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
{
/*
* Store the temperature and pressure in the private global variables
*/
m_temperature = T_arg;
m_pressurePA = pres_arg;
/*
* Evaluate the standard state free energies
* at the current temperatures and pressures.
*/
int iconv = vcs_evalSS_TP(ipr, ip1, m_temperature, pres_arg);
/*
* Prepare the problem data:
* ->nondimensionalize the free energies using
* the divisor, R * T
*/
vcs_nondim_TP();
/*
* Prep the fe field
*/
vcs_fePrep_TP();
/*
* Decide whether we need an initial estimate of the solution
* If so, go get one. If not, then
*/
if (m_doEstimateEquil) {
int retn = vcs_inest_TP();
if (retn != VCS_SUCCESS) {
plogf("vcs_inest_TP returned a failure flag\n");
}
}
/*
* Solve the problem at a fixed Temperature and Pressure
* (all information concerning Temperature and Pressure has already
* been derived. The free energies are now in dimensionless form.)
*/
iconv = vcs_solve_TP(ipr, ip1, maxit);
/*
* Redimensionalize the free energies using
* the reverse of vcs_nondim to add back units.
*/
vcs_redim_TP();
/*
* Return the convergence success flag.
*/
return iconv;
}
int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
{
// Store the temperature and pressure in the private global variables
m_temperature = T_arg;
m_pressurePA = pres_arg;
// Evaluate the standard state free energies
// at the current temperatures and pressures.
int iconv = vcs_evalSS_TP(ipr, ip1, m_temperature, pres_arg);
// Prepare the problem data: nondimensionalize the free energies using the
// divisor, R * T
vcs_nondim_TP();
// Prep the fe field
vcs_fePrep_TP();
// Decide whether we need an initial estimate of the solution If so, go get
// one. If not, then
if (m_doEstimateEquil) {
int retn = vcs_inest_TP();
if (retn != VCS_SUCCESS) {
plogf("vcs_inest_TP returned a failure flag\n");
}
}
// Solve the problem at a fixed Temperature and Pressure (all information
// concerning Temperature and Pressure has already been derived. The free
// energies are now in dimensionless form.)
iconv = vcs_solve_TP(ipr, ip1, maxit);
// Redimensionalize the free energies using the reverse of vcs_nondim to add
// back units.
vcs_redim_TP();
// Return the convergence success flag.
return iconv;
}
/**************************************************************************
*
* vcs_report:
*
* Print out a report on the state of the equilibrium problem to
* standard output.
* This prints out the current contents of the VCS_SOLVE class, V.
* The "old" solution vector is printed out.
***************************************************************************/
int VCS_SOLVE::vcs_report(int iconv) {
bool printActualMoles = true, inertYes = false;
size_t i, j, l, k, kspec;
size_t nspecies = m_numSpeciesTot;
double g;
char originalUnitsState = m_unitsState;
std::vector<size_t> sortindex(nspecies,0);
std::vector<double> xy(nspecies,0.0);
/* ************************************************************** */
/* **** SORT DEPENDENT SPECIES IN DECREASING ORDER OF MOLES ***** */
/* ************************************************************** */
for (i = 0; i < nspecies; ++i) {
sortindex[i] = i;
xy[i] = m_molNumSpecies_old[i];
}
/*
* Sort the XY vector, the mole fraction vector,
* and the sort index vector, sortindex, according to
* the magnitude of the mole fraction vector.
*/
for (l = m_numComponents; l < m_numSpeciesRdc; ++l) {
k = vcs_optMax(VCS_DATA_PTR(xy), 0, l, m_numSpeciesRdc);
if (k != l) {
vcsUtil_dsw(VCS_DATA_PTR(xy), k, l);
vcsUtil_ssw(VCS_DATA_PTR(sortindex), k, l);
}
}
/*
* Decide whether we have to nondimensionalize the equations.
* -> For the printouts from this routine, we will use nondimensional
* representations. This may be expanded in the future.
*/
if (m_unitsState == VCS_DIMENSIONAL_G) {
vcs_nondim_TP();
}
double molScale = 1.0;
if (printActualMoles) {
molScale = m_totalMoleScale;
}
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesTot);
/* ******************************************************** */
/* *** PRINT OUT RESULTS ********************************** */
/* ******************************************************** */
plogf("\n\n\n\n");
print_line("-", 80);
print_line("-", 80);
plogf("\t\t VCS_TP REPORT\n");
print_line("-", 80);
print_line("-", 80);
if (iconv < 0) {
plogf(" ERROR: CONVERGENCE CRITERION NOT SATISFIED.\n");
} else if (iconv == 1) {
plogf(" RANGE SPACE ERROR: Equilibrium Found but not all Element Abundances are Satisfied\n");
}
/*
* Calculate some quantities that may need updating
*/
vcs_tmoles();
m_totalVol = vcs_VolTotal(m_temperature, m_pressurePA,
VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_PMVolumeSpecies));
plogf("\t\tTemperature = %15.2g Kelvin\n", m_temperature);
plogf("\t\tPressure = %15.5g Pa \n", m_pressurePA);
plogf("\t\ttotal Volume = %15.5g m**3\n", m_totalVol * molScale);
if (!printActualMoles) {
plogf("\t\tMole Scale = %15.5g kmol (all mole numbers and volumes are scaled by this value)\n",
molScale);
}
/*
* -------- TABLE OF SPECIES IN DECREASING MOLE NUMBERS --------------
*/
plogf("\n\n");
print_line("-", 80);
plogf(" Species Equilibrium kmoles ");
plogf("Mole Fraction ChemPot/RT SpecUnkType\n");
print_line("-", 80);
for (i = 0; i < m_numComponents; ++i) {
plogf(" %-12.12s", m_speciesName[i].c_str());
print_space(13);
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[i] * molScale,
m_molNumSpecies_new[i] * molScale, m_feSpecies_old[i]);
plogf(" %3d", m_speciesUnknownType[i]);
plogf("\n");
}
for (i = m_numComponents; i < m_numSpeciesRdc; ++i) {
l = sortindex[i];
plogf(" %-12.12s", m_speciesName[l].c_str());
print_space(13);
if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) {
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[l] * molScale,
m_molNumSpecies_new[l] * molScale, m_feSpecies_old[l]);
plogf(" KMolNum ");
} else if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
plogf(" NA %14.7E %12.4E", 1.0, m_feSpecies_old[l]);
plogf(" Voltage = %14.7E", m_molNumSpecies_old[l] * molScale);
} else {
plogf("we have a problem\n");
exit(EXIT_FAILURE);
}
plogf("\n");
}
for (i = 0; i < m_numPhases; i++) {
if (TPhInertMoles[i] > 0.0) {
inertYes = true;
if (i == 0) {
plogf(" Inert Gas Species ");
} else {
plogf(" Inert Species in phase %16s ",
(m_VolPhaseList[i])->PhaseName.c_str());
}
plogf("%14.7E %14.7E %12.4E\n", TPhInertMoles[i] * molScale,
TPhInertMoles[i] / m_tPhaseMoles_old[i], 0.0);
}
}
if (m_numSpeciesRdc != nspecies) {
plogf("\n SPECIES WITH LESS THAN 1.0E-32 KMOLES:\n\n");
for (kspec = m_numSpeciesRdc; kspec < nspecies; ++kspec) {
plogf(" %-12.12s", m_speciesName[kspec].c_str());
// Note m_deltaGRxn_new[] stores in kspec slot not irxn slot, after solve
plogf(" %14.7E %14.7E %12.4E",
m_molNumSpecies_old[kspec]*molScale,
m_molNumSpecies_new[kspec]*molScale, m_deltaGRxn_new[kspec]);
if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) {
plogf(" KMol_Num");
} else if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
plogf(" Voltage");
} else {
plogf(" Unknown");
}
plogf("\n");
}
}
print_line("-", 80);
plogf("\n");
/*
* ---------- TABLE OF SPECIES FORMATION REACTIONS ------------------
*/
plogf("\n");
print_line("-", m_numComponents*10 + 45);
plogf(" |ComponentID|");
for (j = 0; j < m_numComponents; j++) {
plogf(" %3d", j);
}
plogf(" | |\n");
plogf(" | Components|");
for (j = 0; j < m_numComponents; j++) {
plogf(" %10.10s", m_speciesName[j].c_str());
}
plogf(" | |\n");
plogf(" NonComponent | Moles |");
for (j = 0; j < m_numComponents; j++) {
plogf(" %10.3g", m_molNumSpecies_old[j] * molScale);
}
plogf(" | DG/RT Rxn |\n");
print_line("-", m_numComponents*10 + 45);
for (size_t irxn = 0; irxn < m_numRxnTot; irxn++) {
size_t kspec = m_indexRxnToSpecies[irxn];
plogf(" %3d ", kspec);
plogf("%-10.10s", m_speciesName[kspec].c_str());
plogf("|%10.3g |", m_molNumSpecies_old[kspec]*molScale);
for (j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", m_stoichCoeffRxnMatrix[irxn][j]);
}
plogf(" |%10.3g |", m_deltaGRxn_new[irxn]);
plogf("\n");
}
print_line("-", m_numComponents*10 + 45);
plogf("\n");
/*
* ------------------ TABLE OF PHASE INFORMATION ---------------------
*/
std::vector<double> gaPhase(m_numElemConstraints, 0.0);
std::vector<double> gaTPhase(m_numElemConstraints, 0.0);
double totalMoles = 0.0;
double gibbsPhase = 0.0;
double gibbsTotal = 0.0;
plogf("\n\n");
plogf("\n");
print_line("-", m_numElemConstraints*10 + 58);
plogf(" | ElementID |");
for (j = 0; j < m_numElemConstraints; j++) {
plogf(" %3d", j);
}
plogf(" | |\n");
plogf(" | Element |");
for (j = 0; j < m_numElemConstraints; j++) {
plogf(" %10.10s", (m_elementName[j]).c_str());
}
plogf(" | |\n");
plogf(" PhaseName |KMolTarget |");
for (j = 0; j < m_numElemConstraints; j++) {
plogf(" %10.3g", m_elemAbundancesGoal[j]);
}
plogf(" | Gibbs Total |\n");
print_line("-", m_numElemConstraints*10 + 58);
for (size_t iphase = 0; iphase < m_numPhases; iphase++) {
plogf(" %3d ", iphase);
vcs_VolPhase *VPhase = m_VolPhaseList[iphase];
plogf("%-12.12s |",VPhase->PhaseName.c_str());
plogf("%10.3e |", m_tPhaseMoles_old[iphase]*molScale);
totalMoles += m_tPhaseMoles_old[iphase];
if (m_tPhaseMoles_old[iphase] != VPhase->totalMoles()) {
if (! vcs_doubleEqual(m_tPhaseMoles_old[iphase], VPhase->totalMoles())) {
plogf("We have a problem\n");
exit(EXIT_FAILURE);
}
}
vcs_elabPhase(iphase, VCS_DATA_PTR(gaPhase));
for (j = 0; j < m_numElemConstraints; j++) {
plogf(" %10.3g", gaPhase[j]);
gaTPhase[j] += gaPhase[j];
}
gibbsPhase = vcs_GibbsPhase(iphase, VCS_DATA_PTR(m_molNumSpecies_old),
VCS_DATA_PTR(m_feSpecies_old));
gibbsTotal += gibbsPhase;
plogf(" | %18.11E |\n", gibbsPhase);
}
print_line("-", m_numElemConstraints*10 + 58);
plogf(" TOTAL |%10.3e |", totalMoles);
for (j = 0; j < m_numElemConstraints; j++) {
plogf(" %10.3g", gaTPhase[j]);
}
plogf(" | %18.11E |\n", gibbsTotal);
print_line("-", m_numElemConstraints*10 + 58);
plogf("\n");
/*
* ----------- GLOBAL SATISFACTION INFORMATION -----------------------
*/
/*
* Calculate the total dimensionless Gibbs Free Energy
* -> Inert species are handled as if they had a standard free
* energy of zero
*/
g = vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_feSpecies_old),
VCS_DATA_PTR(m_tPhaseMoles_old));
plogf("\n\tTotal Dimensionless Gibbs Free Energy = G/RT = %15.7E\n", g);
if (inertYes)
plogf("\t\t(Inert species have standard free energy of zero)\n");
plogf("\nElemental Abundances (kmol): ");
plogf(" Actual Target Type ElActive\n");
for (i = 0; i < m_numElemConstraints; ++i) {
print_space(26);
plogf("%-2.2s", (m_elementName[i]).c_str());
plogf("%20.12E %20.12E", m_elemAbundances[i]*molScale, m_elemAbundancesGoal[i]*molScale);
plogf(" %3d %3d\n", m_elType[i], m_elementActive[i]);
}
plogf("\n");
/*
* ------------------ TABLE OF SPECIES CHEM POTS ---------------------
*/
plogf("\n");
print_line("-", 93);
plogf("Chemical Potentials of the Species: (dimensionless)\n");
double rt = vcs_nondimMult_TP(m_VCS_UnitsFormat, m_temperature);
plogf("\t\t(RT = %g ", rt);
vcs_printChemPotUnits(m_VCS_UnitsFormat);
plogf(")\n");
plogf(" Name TKMoles StandStateChemPot "
" ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)");
plogf("| (MolNum ChemPot)|");
plogf("\n");
print_line("-", 147);
for (i = 0; i < nspecies; ++i) {
l = sortindex[i];
size_t pid = m_phaseID[l];
plogf(" %-12.12s", m_speciesName[l].c_str());
plogf(" %14.7E ", m_molNumSpecies_old[l]*molScale);
plogf("%14.7E ", m_SSfeSpecies[l]);
plogf("%14.7E ", log(m_actCoeffSpecies_old[l]));
double tpmoles = m_tPhaseMoles_old[pid];
double phi = m_phasePhi[pid];
double eContrib = phi * m_chargeSpecies[l] * m_Faraday_dim;
double lx = 0.0;
if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
lx = 0.0;
} else {
if (tpmoles > 0.0 && m_molNumSpecies_old[l] > 0.0) {
double tmp = MAX(VCS_DELETE_MINORSPECIES_CUTOFF, m_molNumSpecies_old[l]);
lx = log(tmp) - log(tpmoles);
} else {
lx = m_feSpecies_old[l] - m_SSfeSpecies[l]
- log(m_actCoeffSpecies_old[l]) + m_lnMnaughtSpecies[l];
}
}
plogf("%14.7E |", lx);
plogf("%14.7E | ", eContrib);
double tmp = m_SSfeSpecies[l] + log(m_actCoeffSpecies_old[l])
+ lx - m_lnMnaughtSpecies[l] + eContrib;
if (fabs(m_feSpecies_old[l] - tmp) > 1.0E-7) {
plogf("\n\t\twe have a problem - doesn't add up\n");
exit(EXIT_FAILURE);
}
plogf(" %12.4E |", m_feSpecies_old[l]);
if( m_lnMnaughtSpecies[l] != 0.0) {
plogf("(%11.5E)", - m_lnMnaughtSpecies[l]);
} else {
plogf(" ");
}
plogf("| %20.9E |", m_feSpecies_old[l] * m_molNumSpecies_old[l] * molScale);
plogf("\n");
}
for (i = 0; i < 125; i++) plogf(" ");
plogf(" %20.9E\n", g);
print_line("-", 147);
/*
* ------------- TABLE OF SOLUTION COUNTERS --------------------------
*/
plogf("\n");
plogf("\nCounters: Iterations Time (seconds)\n");
if (m_timing_print_lvl > 0) {
plogf(" vcs_basopt: %5d %11.5E\n",
m_VCount->Basis_Opts, m_VCount->Time_basopt);
plogf(" vcs_TP: %5d %11.5E\n",
m_VCount->Its, m_VCount->Time_vcs_TP);
} else {
plogf(" vcs_basopt: %5d %11s\n",
m_VCount->Basis_Opts," NA ");
plogf(" vcs_TP: %5d %11s\n",
m_VCount->Its," NA " );
}
print_line("-", 80);
print_line("-", 80);
/*
* Set the Units state of the system back to where it was when we
* entered the program.
*/
if (originalUnitsState != m_unitsState) {
if (originalUnitsState == VCS_DIMENSIONAL_G ) vcs_redim_TP();
else vcs_nondim_TP();
}
/*
* Return a successful completion flag
*/
return VCS_SUCCESS;
} /* vcs_report() ************************************************************/
