From 573ec09d45c283fc991a2a51a4533c36eea49060 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Tue, 22 Apr 2008 22:25:11 +0000 Subject: [PATCH] Changed variable names. --- Cantera/src/equil/vcs_inest.cpp | 22 ++--- Cantera/src/equil/vcs_rxnadj.cpp | 16 ++-- Cantera/src/equil/vcs_solve.cpp | 2 +- Cantera/src/equil/vcs_solve.h | 5 +- Cantera/src/equil/vcs_solve_TP.cpp | 139 +++++++++++++++-------------- 5 files changed, 94 insertions(+), 90 deletions(-) diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 571f1207c..0526819f0 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -133,7 +133,7 @@ namespace VCSnonideal { * Make sure all species have positive definite mole numbers * Set voltages to zero for now, until we figure out what to do */ - vcs_dzero(VCS_DATA_PTR(ds), nspecies); + vcs_dzero(VCS_DATA_PTR(m_deltaMolNumSpecies), nspecies); for (kspec = 0; kspec < nspecies; ++kspec) { iph = PhaseID[kspec]; Vphase = VPhaseList[iph]; @@ -251,15 +251,15 @@ namespace VCSnonideal { * phase. * It cut diamond4.vin iterations down from 62 to 14. */ - ds[kspec] = 0.5 * (TPhMoles1[iph] + TMolesMultiphase) + m_deltaMolNumSpecies[kspec] = 0.5 * (TPhMoles1[iph] + TMolesMultiphase) * exp(-m_deltaGRxn_new[irxn]); for (k = 0; k < m_numComponents; ++k) { - ds[k] += sc[irxn][k] * ds[kspec]; + m_deltaMolNumSpecies[k] += sc[irxn][k] * m_deltaMolNumSpecies[kspec]; } for (iph = 0; iph < NPhase; iph++) { - DelTPhMoles[iph] += DnPhase[irxn][iph] * ds[kspec]; + DelTPhMoles[iph] += DnPhase[irxn][iph] * m_deltaMolNumSpecies[kspec]; } } } @@ -268,7 +268,7 @@ namespace VCSnonideal { for (kspec = 0; kspec < nspecies; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf("%sdirection (", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); - plogf(") = %g", ds[kspec]); + plogf(") = %g", m_deltaMolNumSpecies[kspec]); if (SSPhase[kspec]) { if (molNum[kspec] > 0.0) { plogf(" (ssPhase exists at w = %g moles)", molNum[kspec]); @@ -287,8 +287,8 @@ namespace VCSnonideal { par = 0.5; for (kspec = 0; kspec < m_numComponents; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - if (par < -ds[kspec] / m_molNumSpecies_new[kspec]) { - par = -ds[kspec] / m_molNumSpecies_new[kspec]; + if (par < -m_deltaMolNumSpecies[kspec] / m_molNumSpecies_new[kspec]) { + par = -m_deltaMolNumSpecies[kspec] / m_molNumSpecies_new[kspec]; } } } @@ -305,14 +305,14 @@ namespace VCSnonideal { do { for (kspec = 0; kspec < m_numComponents; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - molNum[kspec] = m_molNumSpecies_new[kspec] + par * ds[kspec]; + molNum[kspec] = m_molNumSpecies_new[kspec] + par * m_deltaMolNumSpecies[kspec]; } else { - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; } } for (kspec = m_numComponents; kspec < nspecies; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - if (ds[kspec] != 0.0) molNum[kspec] = ds[kspec] * par; + if (m_deltaMolNumSpecies[kspec] != 0.0) molNum[kspec] = m_deltaMolNumSpecies[kspec] * par; } } /* @@ -326,7 +326,7 @@ namespace VCSnonideal { /* ******************************************* */ vcs_dfe(molNum, 0, 0, 0, nspecies); for (kspec = 0, s = 0.0; kspec < nspecies; ++kspec) { - s += ds[kspec] * m_feSpecies_curr[kspec]; + s += m_deltaMolNumSpecies[kspec] * m_feSpecies_curr[kspec]; } if (s == 0.0) { finished = TRUE; continue; diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index d31308d99..109ac5304 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -90,14 +90,14 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) #ifdef DEBUG_MODE (void) sprintf(ANOTE, "MultSpec: come alive DG = %11.3E", m_deltaGRxn_new[irxn]); #endif - ds[kspec] = 1.0e-10; + m_deltaMolNumSpecies[kspec] = 1.0e-10; spStatus[irxn] = VCS_SPECIES_MAJOR; --(m_numRxnMinorZeroed); } else { #ifdef DEBUG_MODE (void) sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", m_deltaGRxn_new[irxn]); #endif - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; } } else { /* ********************************************** */ @@ -114,7 +114,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) #ifdef DEBUG_MODE 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); + plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); #endif continue; } @@ -127,7 +127,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E\n", 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); + plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], + m_deltaMolNumSpecies[kspec], ANOTE); #endif continue; } @@ -146,7 +147,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) } } if (s != 0.0) { - ds[kspec] = -m_deltaGRxn_new[irxn] / s; + m_deltaMolNumSpecies[kspec] = -m_deltaGRxn_new[irxn] / s; } else { /* ************************************************************ */ /* **** REACTION IS ENTIRELY AMONGST SINGLE SPECIES PHASES **** */ @@ -219,7 +220,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) } /* End of regular processing */ #ifdef DEBUG_MODE plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); - plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], ds[kspec], ANOTE); + plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], + m_deltaMolNumSpecies[kspec], ANOTE); #endif } /* End of loop over non-component stoichiometric formation reactions */ @@ -313,7 +315,7 @@ double VCS_SOLVE::vcs_Hessian_actCoeff_diag(int irxn) } } if (kph == PhaseID[l]) { - s += sc_irxn[l] * (dLnActCoeffdMolNum[kspec][l] + dLnActCoeffdMolNum[l][kspec]); + s += sc_irxn[l] * (dLnActCoeffdMolNum[kspec][l] + dLnActCoeffdMolNum[l][kspec]); } } } diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 53130db90..6250e51cb 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -125,7 +125,7 @@ namespace VCSnonideal { 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); + m_deltaMolNumSpecies.resize(nspecies0, 0.0); m_feSpecies_old.resize(nspecies0, 0.0); ga.resize(nelements, 0.0); diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 7b30ea1d2..827f85518 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -517,11 +517,12 @@ public: std::vector m_deltaGRxn_tmp; - //! Reaction Adjustments for each species + //! Reaction Adjustments for each species during the current step /*! + * delta Moles for each species during the current step. * Length = number of species */ - std::vector ds; + std::vector m_deltaMolNumSpecies; std::vector ga; /* ga[j] = Element abundances for jth element from diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index a1ebf10ea..76ed35e60 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -454,7 +454,7 @@ namespace VCSnonideal { * query these values below, and we want to be sure that no * information is left from previous iterations. */ - vcs_dzero(VCS_DATA_PTR(ds), m_numSpeciesTot); + vcs_dzero(VCS_DATA_PTR(m_deltaMolNumSpecies), m_numSpeciesTot); /* * Figure out whether we will calculate new reaction step sizes * for the major species. @@ -548,7 +548,7 @@ namespace VCSnonideal { #else dx = minor_alt_calc(kspec, irxn, &soldel); #endif - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; } else if (spStatus[irxn] < VCS_SPECIES_MINOR) { @@ -562,7 +562,7 @@ namespace VCSnonideal { SpName[kspec].c_str(), spStatus[irxn]); plogf("%3d DG = %11.4E WT = %11.4E W = %11.4E DS = %11.4E\n", irxn, m_deltaGRxn_new[irxn], m_molNumSpecies_new[kspec], - m_molNumSpecies_old[kspec], ds[kspec]); + m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec]); } #endif // HKM Alternative is to not allow ds[] = 0.0 phases @@ -574,7 +574,7 @@ namespace VCSnonideal { //if (dg[irxn] >= 0.0 || ds[kspec] <= 0.0) { if (m_deltaGRxn_new[irxn] >= 0.0 ) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; resurrect = false; #ifdef DEBUG_MODE sprintf(ANOTE, "Species stays zeroed: DG = %11.4E", @@ -624,21 +624,21 @@ namespace VCSnonideal { spStatus[irxn] = VCS_SPECIES_MAJOR; im = FALSE; MajorSpeciesHaveConverged = false; - if (ds[kspec] > 0.0) { - dx = ds[kspec] * 0.01; + if (m_deltaMolNumSpecies[kspec] > 0.0) { + dx = m_deltaMolNumSpecies[kspec] * 0.01; m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + dx; } else { m_molNumSpecies_new[kspec] = TMoles * VCS_DELETE_PHASE_CUTOFF * 10.; dx = m_molNumSpecies_new[kspec] - m_molNumSpecies_old[kspec]; } - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; #ifdef DEBUG_MODE 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]; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; } } else if (spStatus[irxn] == VCS_SPECIES_MINOR) { @@ -651,7 +651,7 @@ namespace VCSnonideal { */ if (iti != 0) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; #ifdef DEBUG_MODE sprintf(ANOTE,"minor species not considered"); @@ -659,7 +659,7 @@ namespace VCSnonideal { plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], - ds[kspec], ANOTE); + m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } #endif @@ -684,7 +684,7 @@ namespace VCSnonideal { #else dx = minor_alt_calc(kspec, irxn, &soldel); #endif - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; if (soldel) { /*******************************************************************/ /***** DELETE MINOR SPECIES LESS THAN VCS_DELETE_SPECIES_CUTOFF */ @@ -697,7 +697,7 @@ namespace VCSnonideal { plogendl(); } #endif - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; /* * Delete species, kspec. The alternate return is for the case * where all species become deleted. Then, we need to @@ -735,7 +735,7 @@ namespace VCSnonideal { */ if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; #ifdef DEBUG_MODE sprintf(ANOTE, "major species is converged"); @@ -743,7 +743,7 @@ namespace VCSnonideal { plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], - ds[kspec], ANOTE); + m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } #endif @@ -758,11 +758,11 @@ namespace VCSnonideal { * middle of the iteration. (it can if a single species * phase goes out of existence). */ - if ((m_deltaGRxn_new[irxn] * ds[kspec]) <= 0.0) { - dx = ds[kspec]; + if ((m_deltaGRxn_new[irxn] * m_deltaMolNumSpecies[kspec]) <= 0.0) { + dx = m_deltaMolNumSpecies[kspec]; } else { dx = 0.0; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; #ifdef DEBUG_MODE sprintf(ANOTE, "dx set to 0, DG flipped sign due to " "changed initial point"); @@ -788,7 +788,7 @@ namespace VCSnonideal { /* ************************************************* */ /* * We are here when a tentative value of a mole fraction - * created by a tentative value of DS(*) is negative. + * created by a tentative value of M_DELTAMOLNUMSPECIES(*) is negative. * We branch from here depending upon whether this * species is in a single species phase or in * a multispecies phase. @@ -801,7 +801,7 @@ namespace VCSnonideal { * Decrease its concentration by a factor of 10. */ dx = -0.9 * m_molNumSpecies_old[kspec]; - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + dx; /* * Change major to minor if the current species @@ -852,7 +852,7 @@ namespace VCSnonideal { } m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + dx; if (m_molNumSpecies_new[kspec] > 0.0) { - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; #ifdef DEBUG_MODE sprintf(ANOTE, "zeroing SS phase created a neg component species " @@ -925,7 +925,7 @@ namespace VCSnonideal { goto L_EQUILIB_CHECK; } m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; } } @@ -945,7 +945,7 @@ namespace VCSnonideal { dx = vcs_line_search(irxn, dx_old); #endif } - ds[kspec] = dx; + m_deltaMolNumSpecies[kspec] = dx; } /* End of Loop on ic[irxn] -> the type of species */ /***********************************************************************/ @@ -958,15 +958,15 @@ namespace VCSnonideal { * This should keep the amount of material constant. */ #ifdef DEBUG_MODE - if (fabs(ds[kspec] -dx) > 1.0E-14*(fabs(ds[kspec]) + fabs(dx) + 1.0E-32)) { - plogf(" ds[kspec] = %20.16g dx = %20.16g , kspec = %d\n", ds[kspec], dx, kspec); + if (fabs(m_deltaMolNumSpecies[kspec] -dx) > 1.0E-14*(fabs(m_deltaMolNumSpecies[kspec]) + fabs(dx) + 1.0E-32)) { + plogf(" ds[kspec] = %20.16g dx = %20.16g , kspec = %d\n", m_deltaMolNumSpecies[kspec], dx, kspec); plogf("we have a problem!"); plogendl(); exit(-1); } #endif for (k = 0; k < m_numComponents; ++k) { - ds[k] += sc_irxn[k] * dx; + m_deltaMolNumSpecies[k] += sc_irxn[k] * dx; } /* * Calculate the tentative change in the total number of @@ -979,7 +979,7 @@ namespace VCSnonideal { } } #ifdef DEBUG_MODE - checkDelta1(VCS_DATA_PTR(ds), VCS_DATA_PTR(DelTPhMoles), kspec+1); + checkDelta1(VCS_DATA_PTR(m_deltaMolNumSpecies), VCS_DATA_PTR(DelTPhMoles), kspec+1); #endif /* * Branch point for returning - @@ -989,11 +989,11 @@ namespace VCSnonideal { #endif #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + ds[kspec]; + m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec]; plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], - ds[kspec], ANOTE); + m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } L_MAIN_LOOP_END_NO_PRINT: ; @@ -1005,7 +1005,7 @@ namespace VCSnonideal { for (k = 0; k < m_numComponents; k++) { plogf(" --- "); plogf("%-12.12s", SpName[k].c_str()); plogf(" c%11.4E%11.4E%11.4E |\n", - m_molNumSpecies_old[k], m_molNumSpecies_old[k]+ds[k], ds[k]); + m_molNumSpecies_old[k], m_molNumSpecies_old[k]+m_deltaMolNumSpecies[k], m_deltaMolNumSpecies[k]); } plogf(" "); vcs_print_line("-", 80); plogf(" --- Finished Main Loop"); @@ -1016,13 +1016,13 @@ namespace VCSnonideal { /*********** LIMIT REDUCTION OF BASIS SPECIES TO 99% *********************/ /*************************************************************************/ /* - * We have a tentative DS(L=1,MR). Now apply other criteria + * We have a tentative M_DELTAMOLNUMSPECIES(L=1,MR). Now apply other criteria * to limit it's magnitude. */ par = 0.5; for (k = 0; k < m_numComponents; ++k) { if (m_molNumSpecies_old[k] > 0.0) { - xx = -ds[k] / m_molNumSpecies_old[k]; + xx = -m_deltaMolNumSpecies[k] / m_molNumSpecies_old[k]; if (par < xx) { par = xx; #ifdef DEBUG_MODE @@ -1030,14 +1030,14 @@ namespace VCSnonideal { #endif } } else { - if (ds[k] < 0.0) { + if (m_deltaMolNumSpecies[k] < 0.0) { /* * If we are here, we then do a step which violates element * conservation. */ iph = PhaseID[k]; - DelTPhMoles[iph] -= ds[k]; - ds[k] = 0.0; + DelTPhMoles[iph] -= m_deltaMolNumSpecies[k]; + m_deltaMolNumSpecies[k] = 0.0; } } } @@ -1054,7 +1054,7 @@ namespace VCSnonideal { } #endif for (i = 0; i < m_numSpeciesTot; ++i) { - ds[i] *= par; + m_deltaMolNumSpecies[i] *= par; } for (iph = 0; iph < NPhase; iph++) { DelTPhMoles[iph] *= par; @@ -1063,17 +1063,17 @@ namespace VCSnonideal { par = 1.0; } #ifdef DEBUG_MODE - checkDelta1(VCS_DATA_PTR(ds), VCS_DATA_PTR(DelTPhMoles), m_numSpeciesTot); + checkDelta1(VCS_DATA_PTR(m_deltaMolNumSpecies), VCS_DATA_PTR(DelTPhMoles), m_numSpeciesTot); #endif /* * Now adjust the wt[kspec]'s so that the reflect the decrease in - * the overall length of ds[kspec] just calculated. At the end - * of this section wt[], ds[], tPhMoles, and tPhMoles1 should all be + * the overall length of m_deltaMolNumSpecies[kspec] just calculated. At the end + * of this section wt[], m_deltaMolNumSpecies[], tPhMoles, and tPhMoles1 should all be * consistent with a new estimate of the state of the system. */ for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + ds[kspec]; + m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec]; if (m_molNumSpecies_new[kspec] < 0.0 && (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { plogf("vcs_solve_TP: ERROR on step change wt[%d:%s]: %g < 0.0", kspec, SpName[kspec].c_str(), m_molNumSpecies_new[kspec]); @@ -1139,13 +1139,13 @@ namespace VCSnonideal { plogf(" FINAL MOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT\n"); for (i = 0; i < m_numComponents; ++i) { plogf(" --- %-12.12s", SpName[i].c_str()); - plogf(" %14.6E %14.6E %14.6E\n", m_molNumSpecies_old[i], m_molNumSpecies_old[i] + ds[i], m_molNumSpecies_new[i]); + plogf(" %14.6E %14.6E %14.6E\n", m_molNumSpecies_old[i], m_molNumSpecies_old[i] + m_deltaMolNumSpecies[i], m_molNumSpecies_new[i]); } for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) { 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_old[kspec], m_molNumSpecies_old[kspec]+m_deltaMolNumSpecies[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_old[irxn], m_deltaGRxn_tmp[irxn], m_deltaGRxn_new[irxn]); } @@ -2015,7 +2015,7 @@ namespace VCSnonideal { double w_kspec = m_molNumSpecies_old[kspec]; double *wt_kspec = VCS_DATA_PTR(m_molNumSpecies_new) + kspec; double wTrial; - double *ds_kspec = VCS_DATA_PTR(ds) + kspec; + double *ds_kspec = VCS_DATA_PTR(m_deltaMolNumSpecies) + kspec; double dg_irxn = m_deltaGRxn_new[irxn]; int iphase = PhaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iphase]; @@ -2441,7 +2441,7 @@ namespace VCSnonideal { */ m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_new[kspec] = 0.0; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; /* * Change the status flag of the species to that of an * zeroed phase @@ -2476,7 +2476,7 @@ namespace VCSnonideal { irxn = kspec - m_numComponents; m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_new[kspec] = 0.0; - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; spStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; ++(m_numRxnRdc); @@ -2643,9 +2643,9 @@ namespace VCSnonideal { * energy by making sure the slope of the following functional stays * negative: * - * d_Gibbs/ds = sum_k( m_deltaGRxn * ds[k] ) + * d_Gibbs/ds = sum_k( m_deltaGRxn * m_deltaMolNumSpecies[k] ) * - * along the current direction ds[], by choosing a value, al: (0 VCS_DELETE_PHASE_CUTOFF) { - ds[kspec] = TMoles * VCS_SMALL_MULTIPHASE_SPECIES; + m_deltaMolNumSpecies[kspec] = TMoles * VCS_SMALL_MULTIPHASE_SPECIES; #ifdef DEBUG_MODE sprintf(ANOTE, "MultSpec: small species born again DG = %11.3E", @@ -2881,14 +2881,14 @@ namespace VCSnonideal { #endif Vphase = VPhaseList[iph]; int numSpPhase = Vphase->NVolSpecies; - ds[kspec] = TMoles * 10.0 * VCS_DELETE_PHASE_CUTOFF / numSpPhase; + m_deltaMolNumSpecies[kspec] = TMoles * 10.0 * VCS_DELETE_PHASE_CUTOFF / numSpPhase; } --(m_numRxnMinorZeroed); } else { #ifdef DEBUG_MODE sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", m_deltaGRxn_new[irxn]); #endif - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; } } else { /********************************************************************/ @@ -2907,7 +2907,7 @@ 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], m_deltaGRxn_new[irxn], ANOTE); + m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], m_deltaGRxn_new[irxn], ANOTE); } #endif continue; @@ -2923,7 +2923,7 @@ 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], m_deltaGRxn_new[irxn], ANOTE); + m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], m_deltaGRxn_new[irxn], ANOTE); } #endif continue; @@ -2967,42 +2967,42 @@ namespace VCSnonideal { #endif } - ds[kspec] = -m_deltaGRxn_new[irxn] / s; - // New section to do damping of the ds[] + m_deltaMolNumSpecies[kspec] = -m_deltaGRxn_new[irxn] / s; + // New section to do damping of the m_deltaMolNumSpecies[] /* * */ for (j = 0; j < m_numComponents; ++j) { double stoicC = sc[irxn][j]; if (stoicC != 0.0) { - double negChangeComp = - stoicC * ds[kspec]; + double negChangeComp = - stoicC * m_deltaMolNumSpecies[kspec]; if (negChangeComp > m_molNumSpecies_old[j]) { if (m_molNumSpecies_old[j] > 0.0) { #ifdef DEBUG_MODE sprintf(ANOTE, "Delta damped from %g " - "to %g due to component %d (%10s) going neg", ds[kspec], + "to %g due to component %d (%10s) going neg", m_deltaMolNumSpecies[kspec], -m_molNumSpecies_old[j]/stoicC, j, SpName[j].c_str()); #endif - ds[kspec] = - m_molNumSpecies_old[j] / stoicC; + m_deltaMolNumSpecies[kspec] = - m_molNumSpecies_old[j] / stoicC; } else { #ifdef DEBUG_MODE sprintf(ANOTE, "Delta damped from %g " - "to %g due to component %d (%10s) zero", ds[kspec], + "to %g due to component %d (%10s) zero", m_deltaMolNumSpecies[kspec], -m_molNumSpecies_old[j]/stoicC, j, SpName[j].c_str()); #endif - ds[kspec] = 0.0; + m_deltaMolNumSpecies[kspec] = 0.0; } } } } - // Implement a damping term that limits ds to the size of the mole number - if (-ds[kspec] > m_molNumSpecies_old[kspec]) { + // Implement a damping term that limits m_deltaMolNumSpecies to the size of the mole number + if (-m_deltaMolNumSpecies[kspec] > m_molNumSpecies_old[kspec]) { #ifdef DEBUG_MODE sprintf(ANOTE, "Delta damped from %g " - "to %g due to %s going negative", ds[kspec], + "to %g due to %s going negative", m_deltaMolNumSpecies[kspec], -m_molNumSpecies_old[kspec], SpName[kspec].c_str()); #endif - ds[kspec] = -m_molNumSpecies_old[kspec]; + m_deltaMolNumSpecies[kspec] = -m_molNumSpecies_old[kspec]; } } else { @@ -3085,7 +3085,8 @@ 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], m_deltaGRxn_new[irxn], ANOTE); + m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], + m_deltaGRxn_new[irxn], ANOTE); } #endif } /* End of loop over SpeciesUnknownType */ @@ -4675,7 +4676,7 @@ namespace VCSnonideal { SWAP(m_SSfeSpecies[k1], m_SSfeSpecies[k2], t1); SWAP(m_spSize[k1], m_spSize[k2], t1); SWAP(m_feSpecies_curr[k1], m_feSpecies_curr[k2], t1); - SWAP(ds[k1], ds[k2], t1); + SWAP(m_deltaMolNumSpecies[k1], m_deltaMolNumSpecies[k2], t1); SWAP(m_feSpecies_old[k1], m_feSpecies_old[k2], t1); SWAP(m_feSpecies_new[k1], m_feSpecies_new[k2], t1); SWAP(SSPhase[k1], SSPhase[k2], j);