From 03a1f8dca26ee7a1eb98e9d23953447e8258b766 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 9 May 2008 19:57:09 +0000 Subject: [PATCH] variable name changes and documentation update --- Cantera/src/equil/vcs_Gibbs.cpp | 2 +- Cantera/src/equil/vcs_TP.cpp | 2 +- Cantera/src/equil/vcs_elem_rearrange.cpp | 2 +- Cantera/src/equil/vcs_inest.cpp | 10 +- Cantera/src/equil/vcs_nondim.cpp | 231 ++++++++++++----------- Cantera/src/equil/vcs_prep.cpp | 12 +- Cantera/src/equil/vcs_report.cpp | 4 +- Cantera/src/equil/vcs_rxnadj.cpp | 6 +- Cantera/src/equil/vcs_solve.cpp | 14 +- Cantera/src/equil/vcs_solve.h | 65 ++++++- Cantera/src/equil/vcs_solve_TP.cpp | 52 ++--- 11 files changed, 237 insertions(+), 163 deletions(-) diff --git a/Cantera/src/equil/vcs_Gibbs.cpp b/Cantera/src/equil/vcs_Gibbs.cpp index 5fa7ea891..ffcc0567b 100644 --- a/Cantera/src/equil/vcs_Gibbs.cpp +++ b/Cantera/src/equil/vcs_Gibbs.cpp @@ -39,7 +39,7 @@ namespace VCSnonideal { { double g = 0.0; - for (int iph = 0; iph < NPhase; iph++) { + for (int iph = 0; iph < m_numPhases; iph++) { vcs_VolPhase *Vphase = VPhaseList[iph]; if ((TPhInertMoles[iph] > 0.0) && (tPhMoles[iph] > 0.0)) { g += TPhInertMoles[iph] * diff --git a/Cantera/src/equil/vcs_TP.cpp b/Cantera/src/equil/vcs_TP.cpp index 26ee17359..01d67caa5 100644 --- a/Cantera/src/equil/vcs_TP.cpp +++ b/Cantera/src/equil/vcs_TP.cpp @@ -152,7 +152,7 @@ namespace VCSnonideal { // ff[i] = R * spt->GStar_R_calc(i, Temp, pres); //} - for (int iph = 0; iph < NPhase; iph++) { + for (int iph = 0; iph < m_numPhases; iph++) { vcs_VolPhase* vph = VPhaseList[iph]; vph->setState_TP(m_temperature, m_pressurePA); vph->sendToVCSGStar(VCS_DATA_PTR(m_SSfeSpecies)); diff --git a/Cantera/src/equil/vcs_elem_rearrange.cpp b/Cantera/src/equil/vcs_elem_rearrange.cpp index c3fac5c53..dbd7c14c4 100644 --- a/Cantera/src/equil/vcs_elem_rearrange.cpp +++ b/Cantera/src/equil/vcs_elem_rearrange.cpp @@ -235,7 +235,7 @@ namespace VCSnonideal { * Change the element Global Index list in each phase object * to reflect the switch in the element positions. */ - for (int iph = 0; iph < NPhase; iph++) { + for (int iph = 0; iph < m_numPhases; iph++) { volPhase = VPhaseList[iph]; for (int e = 0; e < volPhase->nElemConstraints; e++) { if (volPhase->ElGlobalIndex[e] == ipos) { diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 4c1351f8d..e48cff09b 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -174,7 +174,7 @@ namespace VCSnonideal { /* * m_tPhaseMoles_new[] will consist of just the component moles */ - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_tPhaseMoles_new[iph] = TPhInertMoles[iph] + 1.0E-20; } for (kspec = 0; kspec < m_numComponents; ++kspec) { @@ -183,7 +183,7 @@ namespace VCSnonideal { } } TMolesMultiphase = 0.0; - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { if (! VPhaseList[iph]->SingleSpecies) { TMolesMultiphase += m_tPhaseMoles_new[iph]; } @@ -224,8 +224,8 @@ namespace VCSnonideal { /* ********************************************************** */ /* **** ESTIMATE REACTION ADJUSTMENTS *********************** */ /* ********************************************************** */ - vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), NPhase); - for (iph = 0; iph < NPhase; iph++) { + vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases); + for (iph = 0; iph < m_numPhases; iph++) { xtphMax[iph] = log(m_tPhaseMoles_new[iph] * 1.0E32); xtphMin[iph] = log(m_tPhaseMoles_new[iph] * 1.0E-32); } @@ -257,7 +257,7 @@ namespace VCSnonideal { m_deltaMolNumSpecies[k] += m_stoichCoeffRxnMatrix[irxn][k] * m_deltaMolNumSpecies[kspec]; } - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_deltaPhaseMoles[iph] += DnPhase[irxn][iph] * m_deltaMolNumSpecies[kspec]; } } diff --git a/Cantera/src/equil/vcs_nondim.cpp b/Cantera/src/equil/vcs_nondim.cpp index e8fe67ca2..980f27a28 100644 --- a/Cantera/src/equil/vcs_nondim.cpp +++ b/Cantera/src/equil/vcs_nondim.cpp @@ -1,6 +1,6 @@ /** * @file vcs_nondim.cpp - * Nondimensionalization routines with VCSnonideal + * Nondimensionalization routines within VCSnonideal */ /* * $Id$ @@ -19,78 +19,91 @@ namespace VCSnonideal { -/************************************************************************** - * - * vcs_nondimMult: - * - * Returns the multiplier for the nondimensionalization of the equations - * (this is basically equal to RT) - **************************************************************************/ -double VCS_SOLVE::vcs_nondim_Farad(int mu_units, double TKelvin) -{ - double Farad; - if (TKelvin <= 0.0) TKelvin = 293.15; - switch (mu_units) { - case VCS_UNITS_MKS: - case VCS_UNITS_KJMOL: - case VCS_UNITS_KCALMOL: - Farad = 1.602E-19 * 6.022136736e26/ (TKelvin * 8.314472E3); - break; - case VCS_UNITS_UNITLESS: - Farad = 1.602E-19 * 6.022136736e26; - break; - case VCS_UNITS_KELVIN: - Farad = 1.602E-19 * 6.022136736e26/ (TKelvin); - break; - default: - plogf("vcs_nondim_Farad error: unknown units: %d\n", mu_units); - exit(-1); - } - return Farad; -} + // Returns the multiplier for electric charge terms + /* + * This is basically equal to F/RT + * + * @param mu_units integer representing the dimensional units system + * @param TKelvin double Temperature in Kelvin + * + * @return Returns the value of F/RT + */ + double VCS_SOLVE::vcs_nondim_Farad(int mu_units, double TKelvin) const { + double Farad; + if (TKelvin <= 0.0) TKelvin = 293.15; + switch (mu_units) { + case VCS_UNITS_MKS: + case VCS_UNITS_KJMOL: + case VCS_UNITS_KCALMOL: + Farad = 1.602E-19 * 6.022136736e26/ (TKelvin * 8.314472E3); + break; + case VCS_UNITS_UNITLESS: + Farad = 1.602E-19 * 6.022136736e26; + break; + case VCS_UNITS_KELVIN: + Farad = 1.602E-19 * 6.022136736e26/ (TKelvin); + break; + default: + plogf("vcs_nondim_Farad error: unknown units: %d\n", mu_units); + plogendl(); + exit(-1); + } + return Farad; + } -double VCS_SOLVE::vcs_nondimMult_TP(int mu_units, double TKelvin) -{ - double rt; - if (TKelvin <= 0.0) TKelvin = 293.15; - switch (mu_units) { - case VCS_UNITS_KCALMOL: - rt = TKelvin * 8.314472E-3 / 4.184; - break; - case VCS_UNITS_UNITLESS: - rt = 1.0; - break; - case VCS_UNITS_KJMOL: - rt = TKelvin * 0.008314472; - break; - case VCS_UNITS_KELVIN: - rt = TKelvin; - break; - case VCS_UNITS_MKS: - rt = TKelvin * 8.314472E3; - break; - default: - plogf("vcs_nondimMult_TP error: unknown units: %d\n", mu_units); - exit(-1); - } - return rt; -} + // Returns the multiplier for the nondimensionalization of the equations + /* + * This is basically equal to RT + * + * @param mu_units integer representing the dimensional units system + * @param TKelvin double Temperature in Kelvin + * + * @return Returns the value of RT + */ + double VCS_SOLVE::vcs_nondimMult_TP(int mu_units, double TKelvin) const { + double rt; + if (TKelvin <= 0.0) TKelvin = 293.15; + switch (mu_units) { + case VCS_UNITS_KCALMOL: + rt = TKelvin * 8.314472E-3 / 4.184; + break; + case VCS_UNITS_UNITLESS: + rt = 1.0; + break; + case VCS_UNITS_KJMOL: + rt = TKelvin * 0.008314472; + break; + case VCS_UNITS_KELVIN: + rt = TKelvin; + break; + case VCS_UNITS_MKS: + rt = TKelvin * 8.314472E3; + break; + default: + plogf("vcs_nondimMult_TP error: unknown units: %d\n", mu_units); + plogendl(); + exit(-1); + } + return rt; + } -/************************************************************************** - * - * vcs_nondim_TP: - * Nondimensionalize the problem data: - * ->nondimensionalize the free energies using - * the divisor, R * T - * - * - * HKM -> I don't think we need to modify the mole nubmers by 1E3 for the - * case of MKS units. However, what we need to do is to add a scale - * factor so that the number of moles or kmoles is ~ 1.0. Many of the - * algorithms rely on this I think in a subtle way. This is the perfect - * place to add this in. - **************************************************************************/ -void VCS_SOLVE::vcs_nondim_TP(void) { + // Nondimensionalize the problem data + /* + * Nondimensionalize the free energies using the divisor, R * T + * + * Essentially the internal data can either be in dimensional form + * or in nondimensional form. This routine switches the data from + * dimensional form into nondimensional form. + * + * What we do is to divide by RT. + * + * @todo Add a scale factor based on the total mole numbers. + * The algorithm contains hard coded numbers based on the + * total mole number. If we ever were faced with a problem + * with significantly different total kmol numbers than one + * the algorithm would have problems. + */ + void VCS_SOLVE::vcs_nondim_TP() { int i; double tf; if (UnitsState == VCS_DIMENSIONAL_G) { @@ -123,17 +136,20 @@ void VCS_SOLVE::vcs_nondim_TP(void) { } } } -} /* vcs_nondim_TP() *********************************************************/ + } -/************************************************************************** - * - * vcs_nondim_TP: - * Redimensionalize the problem data: - * ->redimensionalize the free energies using the reverse - * of vcs_nondim_TP - **************************************************************************/ -void VCS_SOLVE::vcs_redim_TP(void) -{ + // Redimensionalize the problem data + /* + * Redimensionalize the free energies using the multiplier R * T + * + * Essentially the internal data can either be in dimensional form + * or in nondimensional form. This routine switches the data from + * nondimensional form into dimensional form. + * + * What we do is to multiply by RT. + */ + void VCS_SOLVE::vcs_redim_TP(void) + { int i; double tf; if (UnitsState != VCS_DIMENSIONAL_G) { @@ -153,42 +169,47 @@ void VCS_SOLVE::vcs_redim_TP(void) Faraday_dim *= tf; } if (m_VCS_UnitsFormat == VCS_UNITS_MKS) { - for (i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - //m_molNumSpecies_old[i] /= 1.0E3; - m_molNumSpecies_old[i] /= 1.0; - } - } - for (i = 0; i < m_numElemConstraints; ++i) { - //m_elemAbundancesGoal[i] /= 1.0E3; - m_elemAbundancesGoal[i] /= 1.0; + for (i = 0; i < m_numSpeciesTot; ++i) { + if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + //m_molNumSpecies_old[i] /= 1.0E3; + m_molNumSpecies_old[i] /= 1.0; } + } + for (i = 0; i < m_numElemConstraints; ++i) { + //m_elemAbundancesGoal[i] /= 1.0E3; + m_elemAbundancesGoal[i] /= 1.0; + } } -} /* vcs_redim_TP() **********************************************************/ + } -void VCS_SOLVE::vcs_printChemPotUnits(int unitsFormat) { + // Computes the current elemental abundances vector + /* + * Computes the elemental abundances vector, m_elemAbundances[], and stores it + * back into the global structure + */ + void VCS_SOLVE::vcs_printChemPotUnits(int unitsFormat) const { switch(unitsFormat) { case VCS_UNITS_KCALMOL: - plogf("kcal/gmol"); - break; + plogf("kcal/gmol"); + break; case VCS_UNITS_UNITLESS: - plogf("dimensionless"); - break; + plogf("dimensionless"); + break; case VCS_UNITS_KJMOL: - plogf("kJ/gmol"); - break; + plogf("kJ/gmol"); + break; case VCS_UNITS_KELVIN: - plogf("Kelvin"); - break; + plogf("Kelvin"); + break; case VCS_UNITS_MKS: - plogf("J/kmol"); - break; + plogf("J/kmol"); + break; default: - plogf("unknown units!"); - exit(-1); + plogf("unknown units!"); + exit(-1); } -} + } } diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index ba5854e7a..e382b9973 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -40,7 +40,7 @@ namespace VCSnonideal { int kspec, iph; vcs_VolPhase *Vphase; - std::vector numPhSpecies(NPhase, 0); + std::vector numPhSpecies(m_numPhases, 0); for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { numPhSpecies[PhaseID[kspec]]++; @@ -50,7 +50,7 @@ namespace VCSnonideal { * has been earmarked as a multispecies phase. * Treat that species as a single-species phase */ - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { Vphase = VPhaseList[iph]; Vphase->SingleSpecies = false; if (TPhInertMoles[iph] > 0.0) { @@ -282,10 +282,10 @@ namespace VCSnonideal { vcs_dzero(VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesTot); vcs_vdzero(m_feSpecies_old, m_numSpeciesTot); vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot); - vcs_dzero(&(DnPhase[0][0]), m_numSpeciesTot*NPhase); - vcs_izero(&(PhaseParticipation[0][0]), m_numSpeciesTot*NPhase); - vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), NPhase); - vcs_dzero(VCS_DATA_PTR(m_tPhaseMoles_new), NPhase); + vcs_dzero(&(DnPhase[0][0]), m_numSpeciesTot * m_numPhases); + vcs_izero(&(PhaseParticipation[0][0]), m_numSpeciesTot * m_numPhases); + vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases); + vcs_dzero(VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases); /* * Calculate the total number of moles in all phases. */ diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index 88e9bb651..850010155 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -144,7 +144,7 @@ int VCS_SOLVE::vcs_report(int iconv) } plogf("\n"); } - for (i = 0; i < NPhase; i++) { + for (i = 0; i < m_numPhases; i++) { if (TPhInertMoles[i] > 0.0) { inertYes = TRUE; if (i == 0) { @@ -239,7 +239,7 @@ int VCS_SOLVE::vcs_report(int iconv) } plogf(" | Gibbs Total |\n"); print_line("-", m_numElemConstraints*10 + 58); - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { plogf(" %3d ", iphase); vcs_VolPhase *VPhase = VPhaseList[iphase]; plogf("%-12.12s |",VPhase->PhaseName.c_str()); diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index dc51d3491..02dc45f89 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -140,7 +140,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) for (j = 0; j < m_numComponents; ++j) { if (! SSPhase[j]) s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; } - for (j = 0; j < NPhase; j++) { + for (j = 0; j < m_numPhases; j++) { if (! (VPhaseList[j])->SingleSpecies) { if (m_tPhaseMoles_old[j] > 0.0) s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; @@ -338,7 +338,7 @@ void VCS_SOLVE::vcs_CalcLnActCoeffJac(const double * const moleSpeciesVCS) /* * Loop over all of the phases in the problem */ - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { vcs_VolPhase *Vphase = VPhaseList[iphase]; /* * We don't need to call single species phases; @@ -376,7 +376,7 @@ double VCS_SOLVE::deltaG_Recalc_Rxn(int irxn, const double *const molNum, { int kspec = irxn + m_numComponents; int *pp_ptr = PhaseParticipation[irxn]; - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { if (pp_ptr[iphase]) { vcs_chemPotPhase(iphase, molNum, ac, mu_i); } diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 5ec8fb1f8..3224a7f83 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -40,7 +40,7 @@ namespace VCSnonideal { m_numRxnTot(0), m_numSpeciesRdc(0), m_numRxnMinorZeroed(0), - NPhase(0), + m_numPhases(0), m_doEstimateEquil(0), m_totalMolNum(0.0), m_temperature(0.0), @@ -232,10 +232,10 @@ namespace VCSnonideal { void VCS_SOLVE::delete_memory(void) { - int j, nph = NPhase; + int j; int nspecies = m_numSpeciesTot; - for (j = 0; j < nph; j++) { + for (j = 0; j < m_numPhases; j++) { delete VPhaseList[j]; VPhaseList[j] = 0; } @@ -486,7 +486,7 @@ namespace VCSnonideal { /* * NPhase = number of phases */ - NPhase = nph; + m_numPhases = nph; #ifdef DEBUG_MODE vcs_debug_print_lvl = pub->vcs_debug_print_lvl; @@ -647,7 +647,7 @@ namespace VCSnonideal { } } } else { - if (NPhase == 1) { + if (m_numPhases == 1) { for (kspec = 0; kspec < nspecies; kspec++) { PhaseID[kspec] = 0; indPhSp[kspec] = kspec; @@ -818,7 +818,7 @@ namespace VCSnonideal { * condition. */ - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { vcs_VolPhase *vPhase = VPhaseList[iph]; vcs_VolPhase *pub_phase_ptr = pub->VPhaseList[iph]; @@ -1040,7 +1040,7 @@ double VCS_SOLVE::vcs_VolTotal(double tkelvin, double pres, double w[], double volPM[]) { double volTot = 0.0; - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { vcs_VolPhase *Vphase = VPhaseList[iphase]; Vphase->setState_TP(tkelvin, pres); Vphase->setMolesFromVCS(w); diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 69d2a7ac2..912bb61ed 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -455,12 +455,65 @@ public: int vcs_rearrange(void); + //! Returns the multiplier for electric charge terms + /* + * This is basically equal to F/RT + * + * @param mu_units integer representing the dimensional units system + * @param TKelvin double Temperature in Kelvin + * + * @return Returns the value of F/RT + */ + double vcs_nondim_Farad(int mu_units, double TKelvin) const; - double vcs_nondim_Farad(int mu_units, double TKelvin); - double vcs_nondimMult_TP(int mu_units, double TKelvin); - void vcs_nondim_TP(void); - void vcs_redim_TP(void); - void vcs_printChemPotUnits(int unitsFormat); + //! Returns the multiplier for the nondimensionalization of the equations + /*! + * This is basically equal to RT + * + * @param mu_units integer representing the dimensional units system + * @param TKelvin double Temperature in Kelvin + * + * @return Returns the value of RT + */ + double vcs_nondimMult_TP(int mu_units, double TKelvin) const; + + //! Nondimensionalize the problem data + /*! + * Nondimensionalize the free energies using the divisor, R * T + * + * Essentially the internal data can either be in dimensional form + * or in nondimensional form. This routine switches the data from + * dimensional form into nondimensional form. + * + * What we do is to divide by RT. + * + * @todo Add a scale factor based on the total mole numbers. + * The algorithm contains hard coded numbers based on the + * total mole number. If we ever were faced with a problem + * with significantly different total kmol numbers than one + * the algorithm would have problems. + */ + void vcs_nondim_TP(); + + //! Redimensionalize the problem data + /*! + * Reddimensionalize the free energies using the multiplier R * T + * + * Essentially the internal data can either be in dimensional form + * or in nondimensional form. This routine switches the data from + * nondimensional form into dimensional form. + * + * What we do is to multiply by RT. + */ + void vcs_redim_TP(); + + //! Print the string representing the Chemical potential units + /*! + * This gets printed using plogf() + * + * @param unitsFormat Integer representing the units system + */ + void vcs_printChemPotUnits(int unitsFormat) const; //! Computes the current elemental abundances vector /*! @@ -672,7 +725,7 @@ public: int m_numRxnMinorZeroed; //! Number of Phases in the problem - int NPhase; + int m_numPhases; //! Formula matrix for the problem /*! diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index bc8df62f5..c700dbfcc 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -57,14 +57,14 @@ namespace VCSnonideal { #ifdef DEBUG_MODE void VCS_SOLVE::checkDelta1(double * const dsLocal, double * const delTPhMoles, int kspec) { - std::vector dchange(NPhase, 0.0); + std::vector dchange(m_numPhases, 0.0); for (int k = 0; k < kspec; k++) { if (SpeciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { int iph = PhaseID[k]; dchange[iph] += dsLocal[k]; } } - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { double denom = MAX(m_totalMolNum, 1.0E-4); if (!vcs_doubleEqual(dchange[iphase]/denom, delTPhMoles[iphase]/denom)) { plogf("checkDelta1: we have found a problem\n"); @@ -223,7 +223,7 @@ namespace VCSnonideal { /* ******************************************************* */ /* **** Printout the initial conditions for problem ****** */ /* ******************************************************* */ - if (NPhase > 1) { + if (m_numPhases > 1) { if (! VPhaseList[1]->SingleSpecies) { liqphase = TRUE; numSpecliquid = VPhaseList[1]->NVolSpecies; @@ -507,7 +507,7 @@ namespace VCSnonideal { /* * Zero out the net change in moles of multispecies phases */ - vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), NPhase); + vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases); /* **************************************************************** */ /* ***************** MAIN LOOP IN CALCULATION ******************** */ /* **************************************************************** */ @@ -894,7 +894,7 @@ namespace VCSnonideal { * identically zero. */ dnPhase_irxn = DnPhase[irxn]; - for (int iphase = 0; iphase < NPhase; iphase++) { + for (int iphase = 0; iphase < m_numPhases; iphase++) { m_tPhaseMoles_old[iphase] += dnPhase_irxn[iphase] * dx; } m_tPhaseMoles_old[iph] = 0.0; @@ -982,7 +982,7 @@ namespace VCSnonideal { */ dnPhase_irxn = DnPhase[irxn]; - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_deltaPhaseMoles[iph] += dx * dnPhase_irxn[iph]; } } @@ -1064,7 +1064,7 @@ namespace VCSnonideal { for (i = 0; i < m_numSpeciesTot; ++i) { m_deltaMolNumSpecies[i] *= par; } - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_deltaPhaseMoles[iph] *= par; } } else { @@ -1095,7 +1095,7 @@ namespace VCSnonideal { /* * Calculate the tentative total mole numbers for each phase */ - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_tPhaseMoles_new[iph] = m_tPhaseMoles_old[iph] + m_deltaPhaseMoles[iph]; } /* @@ -1164,7 +1164,7 @@ namespace VCSnonideal { l2normdg(VCS_DATA_PTR(m_deltaGRxn_old)), l2normdg(VCS_DATA_PTR(m_deltaGRxn_new))); plogf(" Total kmoles of gas = %15.7E\n", m_tPhaseMoles_old[0]); - if ((NPhase > 1) && (! (VPhaseList[1])->SingleSpecies)) { + if ((m_numPhases > 1) && (! (VPhaseList[1])->SingleSpecies)) { plogf(" Total kmoles of liquid = %15.7E\n", m_tPhaseMoles_old[1]); } else { plogf(" Total kmoles of liquid = %15.7E\n", 0.0); @@ -1219,7 +1219,7 @@ namespace VCSnonideal { plogf(" --- Phase_Name KMoles(after update)\n"); plogf(" --- "); vcs_print_line("-", 50); - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { Vphase = VPhaseList[iph]; plogf(" --- %18s = %15.7E\n", Vphase->PhaseName.c_str(), m_tPhaseMoles_new[iph]); } @@ -1253,7 +1253,7 @@ namespace VCSnonideal { * we have already done this inside the FORCED * loop. */ - vcs_dcopy(VCS_DATA_PTR(m_tPhaseMoles_old), VCS_DATA_PTR(m_tPhaseMoles_new), NPhase); + vcs_dcopy(VCS_DATA_PTR(m_tPhaseMoles_old), VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases); vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_molNumSpecies_new), m_numSpeciesRdc); vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_old), VCS_DATA_PTR(m_deltaGRxn_new), m_numRxnRdc); vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesRdc); @@ -1282,7 +1282,7 @@ namespace VCSnonideal { * absolute zero. */ justDeletedMultiPhase = FALSE; - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { Vphase = VPhaseList[iph]; if (!(Vphase->SingleSpecies)) { if (m_tPhaseMoles_old[iph] != 0.0 && @@ -2545,7 +2545,7 @@ namespace VCSnonideal { */ vcs_deltag(0, true); - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { if (m_tPhaseMoles_old[iph] > 0.0) xtcutoff[iph] = log (m_tPhaseMoles_old[iph] / VCS_DELETE_SPECIES_CUTOFF); else @@ -2759,7 +2759,7 @@ namespace VCSnonideal { for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + al * m_deltaMolNumSpecies[kspec]; } - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { m_tPhaseMoles_new[iph] = m_tPhaseMoles_old[iph] + al * m_deltaPhaseMoles[iph]; } vcs_updateVP(1); @@ -2953,7 +2953,7 @@ namespace VCSnonideal { } } } - for (j = 0; j < NPhase; j++) { + for (j = 0; j < m_numPhases; j++) { Vphase = VPhaseList[j]; if (! Vphase->SingleSpecies) { if (m_tPhaseMoles_old[j] > 0.0) @@ -3261,7 +3261,7 @@ namespace VCSnonideal { * This should be implemented. */ int k; - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { lneed = FALSE; vcs_VolPhase *Vphase = VPhaseList[iph]; if (! Vphase->SingleSpecies) { @@ -4294,7 +4294,7 @@ namespace VCSnonideal { * and compare to the storred one. They should be correct. */ double *tPhInertMoles = VCS_DATA_PTR(TPhInertMoles); - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { tlogMoles[iph] = tPhInertMoles[iph]; } @@ -4305,7 +4305,7 @@ namespace VCSnonideal { } } #ifdef DEBUG_MODE - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { if (! vcs_doubleEqual(tlogMoles[iph], tPhMoles_ptr[iph])) { plogf("phase Moles may be off, iph = %d, %20.14g %20.14g \n", iph, tlogMoles[iph], tPhMoles_ptr[iph]); @@ -4313,8 +4313,8 @@ namespace VCSnonideal { } } #endif - vcs_dzero(tlogMoles, NPhase); - for (iph = 0; iph < NPhase; iph++) { + vcs_dzero(tlogMoles, m_numPhases); + for (iph = 0; iph < m_numPhases; iph++) { if (tPhMoles_ptr[iph] > 0.0) { tlogMoles[iph] = log(tPhMoles_ptr[iph]); } @@ -4323,7 +4323,7 @@ namespace VCSnonideal { * Zero the indicator that that tells us the activity coefficients * are current */ - vcs_izero(VCS_DATA_PTR(CurrPhAC), NPhase); + vcs_izero(VCS_DATA_PTR(CurrPhAC), m_numPhases); if (ll != 0) { l1 = lbot; @@ -4337,7 +4337,7 @@ namespace VCSnonideal { * Calculate activity coefficients for all phases that are * not current */ - for (iphase = 0; iphase < NPhase; iphase++) { + for (iphase = 0; iphase < m_numPhases; iphase++) { if (!CurrPhAC[iphase]) { Vphase = VPhaseList[iphase]; if (!Vphase->SingleSpecies) { @@ -4561,7 +4561,7 @@ namespace VCSnonideal { int i; double sum; vcs_VolPhase *Vphase; - for (i = 0; i < NPhase; i++) { + for (i = 0; i < m_numPhases; i++) { m_tPhaseMoles_old[i] = TPhInertMoles[i]; } for (i = 0; i < m_numSpeciesTot; i++) { @@ -4570,7 +4570,7 @@ namespace VCSnonideal { } } sum = 0.0; - for (i = 0; i < NPhase; i++) { + for (i = 0; i < m_numPhases; i++) { sum += m_tPhaseMoles_old[i]; Vphase = VPhaseList[i]; // Took out because we aren't updating mole fractions in Vphase @@ -4603,7 +4603,7 @@ namespace VCSnonideal { *************************************************************************/ { vcs_VolPhase *Vphase; - for (int i = 0; i < NPhase; i++) { + for (int i = 0; i < m_numPhases; i++) { Vphase = VPhaseList[i]; if (place == 0) { Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(m_molNumSpecies_old), @@ -4747,7 +4747,7 @@ namespace VCSnonideal { SWAP(m_stoichCoeffRxnMatrix[i1][j], m_stoichCoeffRxnMatrix[i2][j], t1); } SWAP(scSize[i1], scSize[i2], t1); - for (iph = 0; iph < NPhase; iph++) { + for (iph = 0; iph < m_numPhases; iph++) { SWAP(DnPhase[i1][iph], DnPhase[i2][iph], t1); SWAP(PhaseParticipation[i1][iph], PhaseParticipation[i2][iph], j);