From 90bf6f92d700b7eb7a4773a1c6533a3d34d93662 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Tue, 22 Apr 2008 20:46:17 +0000 Subject: [PATCH] Changed names of some variables. --- Cantera/src/equil/vcs_inest.cpp | 8 +- Cantera/src/equil/vcs_nondim.cpp | 8 +- Cantera/src/equil/vcs_report.cpp | 4 +- Cantera/src/equil/vcs_rxnadj.cpp | 22 ++-- Cantera/src/equil/vcs_solve.cpp | 4 +- Cantera/src/equil/vcs_solve.h | 4 +- Cantera/src/equil/vcs_solve_TP.cpp | 164 ++++++++++++++--------------- 7 files changed, 107 insertions(+), 107 deletions(-) diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 400788350..571f1207c 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -218,7 +218,7 @@ namespace VCSnonideal { m_SSfeSpecies[kspec]); else plogf("fe* = %15.5g ff = %15.5g dg* = %15.5g\n", - m_feSpecies_curr[kspec], m_SSfeSpecies[kspec], dg[kspec-m_numComponents]); + m_feSpecies_curr[kspec], m_SSfeSpecies[kspec], m_deltaGRxn_new[kspec-m_numComponents]); } } #endif @@ -240,8 +240,8 @@ namespace VCSnonideal { */ if (! SSPhase[kspec]) { iph = PhaseID[kspec]; - if (dg[irxn] > xtphMax[iph]) dg[irxn] = 0.8 * xtphMax[iph]; - if (dg[irxn] < xtphMin[iph]) dg[irxn] = 0.8 * xtphMin[iph]; + if (m_deltaGRxn_new[irxn] > xtphMax[iph]) m_deltaGRxn_new[irxn] = 0.8 * xtphMax[iph]; + if (m_deltaGRxn_new[irxn] < xtphMin[iph]) m_deltaGRxn_new[irxn] = 0.8 * xtphMin[iph]; /* * HKM -> The TMolesMultiphase is a change of mine. * It more evenly distributes the initial moles amongst @@ -252,7 +252,7 @@ namespace VCSnonideal { * It cut diamond4.vin iterations down from 62 to 14. */ ds[kspec] = 0.5 * (TPhMoles1[iph] + TMolesMultiphase) - * exp(-dg[irxn]); + * exp(-m_deltaGRxn_new[irxn]); for (k = 0; k < m_numComponents; ++k) { ds[k] += sc[irxn][k] * ds[kspec]; diff --git a/Cantera/src/equil/vcs_nondim.cpp b/Cantera/src/equil/vcs_nondim.cpp index f47ce211d..03dfc1dc8 100644 --- a/Cantera/src/equil/vcs_nondim.cpp +++ b/Cantera/src/equil/vcs_nondim.cpp @@ -104,8 +104,8 @@ void VCS_SOLVE::vcs_nondim_TP(void) { */ m_SSfeSpecies[i] *= tf; m_feSpecies_curr[i] *= tf; - dg[i] *= tf; - dgl[i] *= tf; + m_deltaGRxn_new[i] *= tf; + m_deltaGRxn_old[i] *= tf; m_feSpecies_old[i] *= tf; } @@ -144,8 +144,8 @@ void VCS_SOLVE::vcs_redim_TP(void) */ m_SSfeSpecies[i] *= tf; m_feSpecies_curr[i] *= tf; - dg[i] *= tf; - dgl[i] *= tf; + m_deltaGRxn_new[i] *= tf; + m_deltaGRxn_old[i] *= tf; m_feSpecies_old[i] *= tf; } Faraday_dim *= tf; diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index 7fd33fe6b..27ff97d6b 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -161,7 +161,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (kspec = m_numSpeciesRdc; kspec < nspecies; ++kspec) { plogf(" %-12.12s", SpName[kspec].c_str()); plogf(" %14.7E %14.7E %12.4E", - m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], dg[kspec]); + m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_new[kspec]); if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { plogf(" Mol_Num"); } else if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { @@ -205,7 +205,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (j = 0; j < m_numComponents; j++) { plogf(" %6.2f", sc[i][j]); } - plogf(" |%10.3g |", dg[irxn]); + plogf(" |%10.3g |", m_deltaGRxn_new[irxn]); plogf("\n"); } print_line("-", m_numComponents*10 + 45); diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index 8703b281f..d31308d99 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -83,19 +83,19 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) /* **** MULTISPECIES PHASE WITH total moles equal to zero ************/ /* *******************************************************************/ /* - * HKM -> the statment below presupposes units in dg[]. It probably + * HKM -> the statment below presupposes units in m_deltaGRxn_new[]. It probably * should be replaced with something more relativistic */ - if (dg[irxn] < -1.0e-4) { + if (m_deltaGRxn_new[irxn] < -1.0e-4) { #ifdef DEBUG_MODE - (void) sprintf(ANOTE, "MultSpec: come alive DG = %11.3E", dg[irxn]); + (void) sprintf(ANOTE, "MultSpec: come alive DG = %11.3E", m_deltaGRxn_new[irxn]); #endif ds[kspec] = 1.0e-10; spStatus[irxn] = VCS_SPECIES_MAJOR; --(m_numRxnMinorZeroed); } else { #ifdef DEBUG_MODE - (void) sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", dg[irxn]); + (void) sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", m_deltaGRxn_new[irxn]); #endif ds[kspec] = 0.0; } @@ -110,9 +110,9 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) * Don't bother if superconvergence has already been achieved * in this mode. */ - if (fabs(dg[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { #ifdef DEBUG_MODE - sprintf(ANOTE,"Skipped: converged DG = %11.3E\n", dg[irxn]); + sprintf(ANOTE,"Skipped: converged DG = %11.3E\n", m_deltaGRxn_new[irxn]); plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], ds[kspec], ANOTE); #endif @@ -122,10 +122,10 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) * Don't calculate for minor or nonexistent species if * their values are to be decreasing anyway. */ - if (spStatus[irxn] <= VCS_SPECIES_MINOR && dg[irxn] >= 0.0) { + if (spStatus[irxn] <= VCS_SPECIES_MINOR && m_deltaGRxn_new[irxn] >= 0.0) { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E\n", - spStatus[irxn], dg[irxn]); + spStatus[irxn], m_deltaGRxn_new[irxn]); plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], ds[kspec], ANOTE); #endif @@ -146,7 +146,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) } } if (s != 0.0) { - ds[kspec] = -dg[irxn] / s; + ds[kspec] = -m_deltaGRxn_new[irxn] / s; } else { /* ************************************************************ */ /* **** REACTION IS ENTIRELY AMONGST SINGLE SPECIES PHASES **** */ @@ -159,7 +159,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) * Then, we need to follow the reaction to see which species * will zero out first. */ - if (dg[irxn] > 0.0) { + if (m_deltaGRxn_new[irxn] > 0.0) { dss = m_molNumSpecies_old[kspec]; k = kspec; for (j = 0; j < m_numComponents; ++j) { @@ -398,7 +398,7 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig) /************************************************************************* * * In this routine we carry out a rough line search algorithm - * to make sure that the dG doesn't switch signs prematurely. + * to make sure that the m_deltaGRxn_new doesn't switch signs prematurely. * * *************************************************************************/ diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 42cf9b703..53130db90 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -122,8 +122,8 @@ namespace VCSnonideal { m_molNumSpecies_new.resize(nspecies0, 0.0); - dg.resize(nspecies0, 0.0); - dgl.resize(nspecies0, 0.0); + m_deltaGRxn_new.resize(nspecies0, 0.0); + m_deltaGRxn_old.resize(nspecies0, 0.0); m_deltaGRxn_tmp.resize(nspecies0, 0.0); ds.resize(nspecies0, 0.0); diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 869d8a5aa..7b30ea1d2 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -510,10 +510,10 @@ public: * the first current noncomponent species * in the mechanism. */ - std::vector dg; + std::vector m_deltaGRxn_new; //! Last deltag[irxn] from the previous step - std::vector dgl; + std::vector m_deltaGRxn_old; std::vector m_deltaGRxn_tmp; diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index 3107fb71a..a1ebf10ea 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -445,7 +445,7 @@ namespace VCSnonideal { vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesRdc); vcs_dcopy(VCS_DATA_PTR(m_feSpecies_new), VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesRdc); vcs_dcopy(VCS_DATA_PTR(ActCoeff0), VCS_DATA_PTR(ActCoeff), m_numSpeciesRdc); - vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc); + vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_old), VCS_DATA_PTR(m_deltaGRxn_new), m_numRxnRdc); /* Go find a new reaction adjustment -> * i.e., change in extent of reaction for each reaction. @@ -561,7 +561,8 @@ namespace VCSnonideal { plogf(" --- %s currently zeroed (SpStatus=%-2d):", SpName[kspec].c_str(), spStatus[irxn]); plogf("%3d DG = %11.4E WT = %11.4E W = %11.4E DS = %11.4E\n", - irxn, dg[irxn], m_molNumSpecies_new[kspec], m_molNumSpecies_old[kspec], ds[kspec]); + irxn, m_deltaGRxn_new[irxn], m_molNumSpecies_new[kspec], + m_molNumSpecies_old[kspec], ds[kspec]); } #endif // HKM Alternative is to not allow ds[] = 0.0 phases @@ -571,16 +572,16 @@ namespace VCSnonideal { // one to pop into existence if there is a minute quantity of the element. // This could change in the future. //if (dg[irxn] >= 0.0 || ds[kspec] <= 0.0) { - if (dg[irxn] >= 0.0 ) { + if (m_deltaGRxn_new[irxn] >= 0.0 ) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; ds[kspec] = 0.0; resurrect = false; #ifdef DEBUG_MODE sprintf(ANOTE, "Species stays zeroed: DG = %11.4E", - dg[irxn]); - if (dg[irxn] < 0.0) { + m_deltaGRxn_new[irxn]); + if (m_deltaGRxn_new[irxn] < 0.0) { sprintf(ANOTE, "Species stays zeroed even though dg neg:DG = %11.4E, ds zeroed ", - dg[irxn]); + m_deltaGRxn_new[irxn]); } //if (vcs_debug_print_lvl >= 2) { //plogf(" --- "); plogf("%-12s", SpName[kspec]); @@ -633,7 +634,7 @@ namespace VCSnonideal { } ds[kspec] = dx; #ifdef DEBUG_MODE - sprintf(ANOTE, "Born:IC=-1 to IC=1:DG=%11.4E", dg[irxn]); + sprintf(ANOTE, "Born:IC=-1 to IC=1:DG=%11.4E", m_deltaGRxn_new[irxn]); #endif } else { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; @@ -732,7 +733,7 @@ namespace VCSnonideal { * nothing if it is superconverged. Skip to the end of the * irxn loop if it is superconverged. */ - if (fabs(dg[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; ds[kspec] = 0.0; dx = 0.0; @@ -757,7 +758,7 @@ namespace VCSnonideal { * middle of the iteration. (it can if a single species * phase goes out of existence). */ - if ((dg[irxn] * ds[kspec]) <= 0.0) { + if ((m_deltaGRxn_new[irxn] * ds[kspec]) <= 0.0) { dx = ds[kspec]; } else { dx = 0.0; @@ -906,7 +907,7 @@ namespace VCSnonideal { m_feSpecies_old[ll] = m_feSpecies_curr[ll]; } for (ll = irxn+1; ll < m_numRxnRdc; ++ll) { - dgl[ll] = dg[ll]; + m_deltaGRxn_old[ll] = m_deltaGRxn_new[ll]; } #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { @@ -1144,13 +1145,14 @@ namespace VCSnonideal { irxn = kspec - m_numComponents; plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn], - m_molNumSpecies_old[kspec], m_molNumSpecies_old[kspec]+ds[kspec], m_molNumSpecies_new[kspec], dgl[irxn], - m_deltaGRxn_tmp[irxn], dg[irxn]); + m_molNumSpecies_old[kspec], m_molNumSpecies_old[kspec]+ds[kspec], + m_molNumSpecies_new[kspec], m_deltaGRxn_old[irxn], + m_deltaGRxn_tmp[irxn], m_deltaGRxn_new[irxn]); } print_space(26); plogf("Norms of Delta G():%14.6E%14.6E\n", - l2normdg(VCS_DATA_PTR(dgl)), - l2normdg(VCS_DATA_PTR(dg))); + l2normdg(VCS_DATA_PTR(m_deltaGRxn_old)), + l2normdg(VCS_DATA_PTR(m_deltaGRxn_new))); plogf(" Total moles of gas = %15.7E\n", TPhMoles[0]); if ((NPhase > 1) && (! (VPhaseList[1])->SingleSpecies)) { plogf(" Total moles of liquid = %15.7E\n", TPhMoles[1]); @@ -1189,7 +1191,7 @@ namespace VCSnonideal { plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[l1], m_molNumSpecies_old[i], m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i], - dgl[l1], dg[l1]); + m_deltaGRxn_old[l1], m_deltaGRxn_new[l1]); } for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) { l1 = kspec - m_numComponents; @@ -1197,12 +1199,12 @@ namespace VCSnonideal { plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[l1], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec], - dgl[l1], dg[l1]); + m_deltaGRxn_old[l1], m_deltaGRxn_new[l1]); } plogf(" ---"); print_space(56); plogf("Norms of Delta G():%14.6E%14.6E", - l2normdg(VCS_DATA_PTR(dgl)), - l2normdg(VCS_DATA_PTR(dg))); + l2normdg(VCS_DATA_PTR(m_deltaGRxn_old)), + l2normdg(VCS_DATA_PTR(m_deltaGRxn_new))); plogendl(); plogf(" --- Phase_Name Moles(after update)\n"); @@ -1243,7 +1245,7 @@ namespace VCSnonideal { */ vcs_dcopy(VCS_DATA_PTR(TPhMoles), VCS_DATA_PTR(TPhMoles1), NPhase); vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_molNumSpecies_new), m_numSpeciesRdc); - vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc); + 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); vcs_updateVP(0); @@ -1603,7 +1605,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(dg[irxn]) > tolmaj)) { + if (spStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > tolmaj)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1670,7 +1672,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MINOR && (fabs(dg[irxn]) > tolmin)) { + if (spStatus[irxn] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > tolmin)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1907,9 +1909,9 @@ namespace VCSnonideal { for (irxn = 0; irxn < m_numRxnTot; ++irxn) { --kspec; --i; - dg[kspec] = dg[i]; + m_deltaGRxn_new[kspec] = m_deltaGRxn_new[i]; } - vcs_dzero(VCS_DATA_PTR(dg), m_numComponents); + vcs_dzero(VCS_DATA_PTR(m_deltaGRxn_new), m_numComponents); /* * Evaluate the final mole fractions * storring them in wt[] @@ -1980,15 +1982,15 @@ namespace VCSnonideal { * The mole fraction changes due to these reactions don't affect * the mole numbers of the component species. Therefore the following * approximation is valid for an ideal solution phase: - * 0 = DG(I) + log(WT(I)/W(I)) + * 0 = M_DELTAGRXN_NEW(I) + log(WT(I)/W(I)) * * W(i) = Old mole number of species i in the phase * WT(i) = Trial new mole number of species i in the pahse * - * (DG contains the contribution from + * (M_DELTAGRXN_NEW contains the contribution from * FF(I) + log(ActCoeff[i] * W(I)/Total_Moles) ) * Thus, - * WT(I) = W(I) EXP(-DG(I)) + * WT(I) = W(I) EXP(-M_DELTAGRXN_NEW(I)) * * Most of this section is mainly restricting the update to reasonable * values. @@ -2014,7 +2016,7 @@ namespace VCSnonideal { double *wt_kspec = VCS_DATA_PTR(m_molNumSpecies_new) + kspec; double wTrial; double *ds_kspec = VCS_DATA_PTR(ds) + kspec; - double dg_irxn = dg[irxn]; + double dg_irxn = m_deltaGRxn_new[irxn]; int iphase = PhaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iphase]; *do_delete = FALSE; @@ -2100,7 +2102,7 @@ namespace VCSnonideal { * Voltage calculation * HKM -> Need to check the sign */ - dx = dg[irxn]/ Faraday_dim; + dx = m_deltaGRxn_new[irxn]/ Faraday_dim; #ifdef DEBUG_MODE sprintf(ANOTE,"voltage species alternative calc"); #endif @@ -2258,8 +2260,8 @@ namespace VCSnonideal { */ if (spStatus[irxn] != VCS_SPECIES_MAJOR) --(m_numRxnMinorZeroed); spStatus[irxn] = VCS_SPECIES_DELETED; - dg[irxn] = 0.0; - dgl[irxn] = 0.0; + m_deltaGRxn_new[irxn] = 0.0; + m_deltaGRxn_old[irxn] = 0.0; m_feSpecies_curr[kspec] = 0.0; m_feSpecies_old[kspec] = 0.0; m_molNumSpecies_new[kspec] = 0.0; @@ -2570,14 +2572,14 @@ namespace VCSnonideal { kspec = ir[irxn]; iph = PhaseID[kspec]; if (TPhMoles[iph] == 0.0) { - if (dg[irxn] < 0.0) { + if (m_deltaGRxn_new[irxn] < 0.0) { vcs_reinsert_deleted(kspec); npb++; } else { m_molNumSpecies_old[kspec] = 0.0; } } else if (TPhMoles[iph] > 0.0) { - if (dg[irxn] < xtcutoff[iph]) { + if (m_deltaGRxn_new[irxn] < xtcutoff[iph]) { vcs_reinsert_deleted(kspec); npb++; } @@ -2586,9 +2588,6 @@ namespace VCSnonideal { return npb; } /* recheck_deleted() *******************************************************/ - /*****************************************************************************/ - /*****************************************************************************/ - /*****************************************************************************/ void VCS_SOLVE::add_deleted(void) @@ -2626,7 +2625,7 @@ namespace VCSnonideal { kspec = ir[irxn]; iph = PhaseID[kspec]; if (TPhMoles[iph] > 0.0) { - double maxDG = MIN(dg[irxn], 300); + double maxDG = MIN(m_deltaGRxn_new[irxn], 300); double dx = TPhMoles[iph] * exp(- maxDG); retn = delta_species(kspec, &dx); } @@ -2661,7 +2660,7 @@ namespace VCSnonideal { int VCS_SOLVE::globStepDamp(int iti) { double s1, s2, al; int irxn, kspec, iph; - double *dptr = VCS_DATA_PTR(dg); + double *dptr = VCS_DATA_PTR(m_deltaGRxn_new); /* *************************************************** */ /* **** CALCULATE SLOPE AT END OF THE STEP ********** */ @@ -2677,7 +2676,7 @@ namespace VCSnonideal { /* **** CALCULATE ORIGINAL SLOPE ********************* */ /* ************************************************** */ s1 = 0.0; - dptr = VCS_DATA_PTR(dgl); + dptr = VCS_DATA_PTR(m_deltaGRxn_old); for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { kspec = irxn + m_numComponents; s1 += dptr[irxn] * ds[kspec]; @@ -2741,7 +2740,7 @@ namespace VCSnonideal { /* *************************************************** */ #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_tmp), VCS_DATA_PTR(dg), + vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_tmp), VCS_DATA_PTR(m_deltaGRxn_new), m_numRxnRdc); } #endif @@ -2776,7 +2775,7 @@ namespace VCSnonideal { // vcs_deltag(iti, false); vcs_deltag(0, false); - dptr = VCS_DATA_PTR(dg); + dptr = VCS_DATA_PTR(m_deltaGRxn_new); s2 = 0.0; for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { kspec = irxn + m_numComponents; @@ -2860,7 +2859,7 @@ namespace VCSnonideal { * come alive again. Add a small positive step size to * make it come alive. */ - if (dg[irxn] < -1.0e-4) { + if (m_deltaGRxn_new[irxn] < -1.0e-4) { /* * First decide if this species is part of a multiphase that * is nontrivial in size. @@ -2873,11 +2872,12 @@ namespace VCSnonideal { #ifdef DEBUG_MODE sprintf(ANOTE, "MultSpec: small species born again DG = %11.3E", - dg[irxn]); + m_deltaGRxn_new[irxn]); #endif } else { #ifdef DEBUG_MODE - sprintf(ANOTE, "MultSpec: phase come alive DG = %11.3E", dg[irxn]); + sprintf(ANOTE, "MultSpec: phase come alive DG = %11.3E", + m_deltaGRxn_new[irxn]); #endif Vphase = VPhaseList[iph]; int numSpPhase = Vphase->NVolSpecies; @@ -2886,7 +2886,7 @@ namespace VCSnonideal { --(m_numRxnMinorZeroed); } else { #ifdef DEBUG_MODE - sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", dg[irxn]); + sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", m_deltaGRxn_new[irxn]); #endif ds[kspec] = 0.0; } @@ -2901,13 +2901,13 @@ namespace VCSnonideal { * Don't bother if superconvergence has already been achieved * in this mode. */ - if (fabs(dg[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { #ifdef DEBUG_MODE - sprintf(ANOTE,"Skipped: superconverged DG = %11.3E", dg[irxn]); + sprintf(ANOTE,"Skipped: superconverged DG = %11.3E", m_deltaGRxn_new[irxn]); if (vcs_debug_print_lvl >= 2) { plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", - m_molNumSpecies_old[kspec], ds[kspec], dg[irxn], ANOTE); + m_molNumSpecies_old[kspec], ds[kspec], m_deltaGRxn_new[irxn], ANOTE); } #endif continue; @@ -2916,14 +2916,14 @@ namespace VCSnonideal { * Don't calculate for minor or nonexistent species if * their values are to be decreasing anyway. */ - if ((spStatus[irxn] != VCS_SPECIES_MAJOR) && (dg[irxn] >= 0.0)) { + if ((spStatus[irxn] != VCS_SPECIES_MAJOR) && (m_deltaGRxn_new[irxn] >= 0.0)) { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E", - spStatus[irxn], dg[irxn]); + spStatus[irxn], m_deltaGRxn_new[irxn]); if (vcs_debug_print_lvl >= 2) { plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", - m_molNumSpecies_old[kspec], ds[kspec], dg[irxn], ANOTE); + m_molNumSpecies_old[kspec], ds[kspec], m_deltaGRxn_new[irxn], ANOTE); } #endif continue; @@ -2967,7 +2967,7 @@ namespace VCSnonideal { #endif } - ds[kspec] = -dg[irxn] / s; + ds[kspec] = -m_deltaGRxn_new[irxn] / s; // New section to do damping of the ds[] /* * @@ -3018,7 +3018,7 @@ namespace VCSnonideal { * will zero out first. * -> The species to be zeroed out will be "k". */ - if (dg[irxn] > 0.0) { + if (m_deltaGRxn_new[irxn] > 0.0) { dss = m_molNumSpecies_old[kspec]; k = kspec; for (j = 0; j < m_numComponents; ++j) { @@ -3085,7 +3085,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", - m_molNumSpecies_old[kspec], ds[kspec], dg[irxn], ANOTE); + m_molNumSpecies_old[kspec], ds[kspec], m_deltaGRxn_new[irxn], ANOTE); } #endif } /* End of loop over SpeciesUnknownType */ @@ -3155,16 +3155,16 @@ namespace VCSnonideal { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { if (spStatus[irxn] != VCS_SPECIES_MINOR) { icase = 0; - dg[irxn] = m_feSpecies_curr[ir[irxn]]; + m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]]; dtmp_ptr = sc[irxn]; for (kspec = 0; kspec < m_numComponents; ++kspec) { - dg[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; + m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) { icase = 1; } } if (icase) { - dg[irxn] = MAX(0.0, dg[irxn]); + m_deltaGRxn_new[irxn] = MAX(0.0, m_deltaGRxn_new[irxn]); } } } @@ -3174,16 +3174,16 @@ namespace VCSnonideal { /* ************************************************* */ for (irxn = 0; irxn < irxnl; ++irxn) { icase = 0; - dg[irxn] = m_feSpecies_curr[ir[irxn]]; + m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]]; dtmp_ptr = sc[irxn]; for (kspec = 0; kspec < m_numComponents; ++kspec) { - dg[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; + m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) { icase = 1; } } if (icase) { - dg[irxn] = MAX(0.0, dg[irxn]); + m_deltaGRxn_new[irxn] = MAX(0.0, m_deltaGRxn_new[irxn]); } } } else { @@ -3193,16 +3193,16 @@ namespace VCSnonideal { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { if (spStatus[irxn] <= VCS_SPECIES_MINOR) { icase = 0; - dg[irxn] = m_feSpecies_curr[ir[irxn]]; + m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]]; dtmp_ptr = sc[irxn]; for (kspec = 0; kspec < m_numComponents; ++kspec) { - dg[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; + m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec]; if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) { icase = 1; } } if (icase) { - dg[irxn] = MAX(0.0, dg[irxn]); + m_deltaGRxn_new[irxn] = MAX(0.0, m_deltaGRxn_new[irxn]); } } } @@ -3272,19 +3272,19 @@ namespace VCSnonideal { for (k = 0; k < Vphase->NVolSpecies; k++) { kspec = Vphase->IndSpecies[k]; irxn = kspec - m_numComponents; - if (dg[irxn] > 50.0) dg[irxn] = 50.0; - if (dg[irxn] < -50.0) dg[irxn] = -50.0; - poly += exp(-dg[irxn])/ActCoeff[kspec]; + if (m_deltaGRxn_new[irxn] > 50.0) m_deltaGRxn_new[irxn] = 50.0; + if (m_deltaGRxn_new[irxn] < -50.0) m_deltaGRxn_new[irxn] = -50.0; + poly += exp(-m_deltaGRxn_new[irxn])/ActCoeff[kspec]; } /* - * Calculate dg[] for each species in a zeroed multispecies phase. - * All of the dg[]'s will be equal. If dg[] is negative, then + * Calculate m_deltaGRxn_new[] for each species in a zeroed multispecies phase. + * All of the m_deltaGRxn_new[]'s will be equal. If m_deltaGRxn_new[] is negative, then * the phase will come back into existence. */ for (k = 0; k < Vphase->NVolSpecies; k++) { kspec = Vphase->IndSpecies[k]; irxn = kspec - m_numComponents; - dg[irxn] = 1.0 - poly; + m_deltaGRxn_new[irxn] = 1.0 - poly; } } @@ -3293,7 +3293,7 @@ namespace VCSnonideal { #ifdef DEBUG_NOT for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - checkFinite(dg[irxn]); + checkFinite(m_deltaGRxn_new[irxn]); } #endif } /* vcs_deltag() ************************************************************/ @@ -3515,8 +3515,8 @@ namespace VCSnonideal { for (kspec = ncTrial; kspec < m_numSpeciesTot; kspec++) { if (aw[kspec] >= 0.0) { irxn = kspec - ncTrial; - if (dg[irxn] < gmin) { - gmin = dg[irxn]; + if (m_deltaGRxn_new[irxn] < gmin) { + gmin = m_deltaGRxn_new[irxn]; kfound = kspec; } } @@ -3893,7 +3893,7 @@ namespace VCSnonideal { } iph = PhaseID[kspec]; if (m_molNumSpecies_old[kspec] <= 0.0) { - if (dg[irxn] >= 0.0) { + if (m_deltaGRxn_new[irxn] >= 0.0) { /* * We are here when the species is or should be zeroed out */ @@ -4725,8 +4725,8 @@ namespace VCSnonideal { SWAP(PhaseParticipation[i1][iph], PhaseParticipation[i2][iph], j); } - SWAP(dg[i1], dg[i2], t1); - SWAP(dgl[i1], dgl[i2], t1); + SWAP(m_deltaGRxn_new[i1], m_deltaGRxn_new[i2], t1); + SWAP(m_deltaGRxn_old[i1], m_deltaGRxn_old[i2], t1); SWAP(m_deltaGRxn_tmp[i1], m_deltaGRxn_tmp[i2], t1); SWAP(spStatus[i1], spStatus[i2], j); @@ -4783,10 +4783,10 @@ namespace VCSnonideal { #endif if (kspec >= m_numComponents) { irxn = kspec - m_numComponents; - dg[irxn] = m_feSpecies_curr[kspec]; + m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec]; dtmp_ptr = sc[irxn]; for (kcomp = 0; kcomp < m_numComponents; ++kcomp) { - dg[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp]; + m_deltaGRxn_new[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp]; } } } @@ -4802,10 +4802,10 @@ namespace VCSnonideal { iph = PhaseID[kspec]; if (iph == iphase ) { if (m_molNumSpecies_old[kspec] > 0.0) zeroedPhase = FALSE; - dg[irxn] = m_feSpecies_curr[kspec]; + m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec]; dtmp_ptr = sc[irxn]; for (kcomp = 0; kcomp < m_numComponents; ++kcomp) { - dg[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp]; + m_deltaGRxn_new[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp]; } } } @@ -4857,9 +4857,9 @@ namespace VCSnonideal { kspec = ir[irxn]; iph = PhaseID[kspec]; if (iph == iphase) { - if (dg[irxn] > 50.0) dg[irxn] = 50.0; - if (dg[irxn] < -50.0) dg[irxn] = -50.0; - phaseDG -= exp(-dg[irxn])/ActCoeff[kspec]; + if (m_deltaGRxn_new[irxn] > 50.0) m_deltaGRxn_new[irxn] = 50.0; + if (m_deltaGRxn_new[irxn] < -50.0) m_deltaGRxn_new[irxn] = -50.0; + phaseDG -= exp(-m_deltaGRxn_new[irxn])/ActCoeff[kspec]; } } /* @@ -4869,7 +4869,7 @@ namespace VCSnonideal { kspec = ir[irxn]; iph = PhaseID[kspec]; if (iph == iphase) { - dg[irxn] = 1.0 - phaseDG; + m_deltaGRxn_new[irxn] = 1.0 - phaseDG; } } }