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() ************************************************************/