diff --git a/Cantera/src/equil/vcs_MultiPhaseEquil.cpp b/Cantera/src/equil/vcs_MultiPhaseEquil.cpp index d861094da..62f3ca392 100644 --- a/Cantera/src/equil/vcs_MultiPhaseEquil.cpp +++ b/Cantera/src/equil/vcs_MultiPhaseEquil.cpp @@ -1587,7 +1587,7 @@ namespace VCSnonideal { int nc = numComponents(); // scMatrix [nrxn][ncomp] const DoubleStarStar &scMatrix = m_vsolvePtr->m_stoichCoeffRxnMatrix; - const std::vector indSpecies = m_vsolvePtr->ind; + const std::vector indSpecies = m_vsolvePtr->m_speciesIndexVector; if ((int) rxn > nsp - nc) return; int j = indSpecies[rxn + nc]; nu[j] = 1.0; @@ -1617,7 +1617,7 @@ namespace VCSnonideal { int vcs_MultiPhaseEquil::component(int m) const { int nc = numComponents(); - if (m < nc) return m_vsolvePtr->ind[m]; + if (m < nc) return m_vsolvePtr->m_speciesIndexVector[m]; else return -1; } diff --git a/Cantera/src/equil/vcs_elem.cpp b/Cantera/src/equil/vcs_elem.cpp index f2e9f007c..6b57874ac 100644 --- a/Cantera/src/equil/vcs_elem.cpp +++ b/Cantera/src/equil/vcs_elem.cpp @@ -314,7 +314,8 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 3) { plogf(" --- vcs_elcorr: Reduced species %s from %g to %g due to %s max bounds constraint\n", - SpName[kspec].c_str(), m_molNumSpecies_old[kspec], maxPermissible, ElName[i].c_str()); + m_speciesName[kspec].c_str(), m_molNumSpecies_old[kspec], + maxPermissible, ElName[i].c_str()); } #endif m_molNumSpecies_old[kspec] = maxPermissible; @@ -329,7 +330,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- vcs_elcorr: Zeroed species %s and changed status to %d due to max bounds constraint\n", - SpName[kspec].c_str(), spStatus[kspec]); + m_speciesName[kspec].c_str(), spStatus[kspec]); } #endif } diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 8baafc26f..779cf2c68 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -103,7 +103,7 @@ namespace VCSnonideal { pprefix); plogf("%s SPECIES MOLE_NUMBER -SS_ChemPotential\n", pprefix); for (kspec = 0; kspec < nspecies; ++kspec) { - plogf("%s ", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); + plogf("%s ", pprefix); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %15.5g %12.3g\n", molNum[kspec], -m_SSfeSpecies[kspec]); } plogf("%s Element Abundance Agreement returned from linear " @@ -211,7 +211,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { for (kspec = 0; kspec < nspecies; ++kspec) { - plogf("%s", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); + plogf("%s", pprefix); plogf("%-12.12s", m_speciesName[kspec].c_str()); if (kspec < m_numComponents) plogf("fe* = %15.5g ff = %15.5g\n", m_feSpecies_curr[kspec], m_SSfeSpecies[kspec]); @@ -258,7 +258,7 @@ namespace VCSnonideal { } for (iph = 0; iph < m_numPhases; iph++) { - m_deltaPhaseMoles[iph] += DnPhase[irxn][iph] * m_deltaMolNumSpecies[kspec]; + m_deltaPhaseMoles[iph] += m_deltaMolNumPhase[irxn][iph] * m_deltaMolNumSpecies[kspec]; } } } @@ -266,7 +266,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { for (kspec = 0; kspec < nspecies; ++kspec) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - plogf("%sdirection (", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); + plogf("%sdirection (", pprefix); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(") = %g", m_deltaMolNumSpecies[kspec]); if (SSPhase[kspec]) { if (molNum[kspec] > 0.0) { @@ -376,7 +376,7 @@ namespace VCSnonideal { pprefix); plogf("%s SPECIES MOLE_NUMBER\n", pprefix); for (kspec = 0; kspec < nspecies; ++kspec) { - plogf("%s ", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); + plogf("%s ", pprefix); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %g", molNum[kspec]); plogendl(); } diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index 997450ea6..9bc1b6cb5 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -282,8 +282,8 @@ 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 * m_numPhases); - vcs_izero(&(PhaseParticipation[0][0]), m_numSpeciesTot * m_numPhases); + vcs_dzero(&(m_deltaMolNumPhase[0][0]), m_numSpeciesTot * m_numPhases); + vcs_izero(&(m_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); /* diff --git a/Cantera/src/equil/vcs_rearrange.cpp b/Cantera/src/equil/vcs_rearrange.cpp index 314fc308c..e78575532 100644 --- a/Cantera/src/equil/vcs_rearrange.cpp +++ b/Cantera/src/equil/vcs_rearrange.cpp @@ -1,12 +1,16 @@ -/* ======================================================================= */ -/* -------------------------------------------------- */ -/* | RCS Head Information on zuzax.pchem.sandia.gov | */ -/* -------------------------------------------------- */ -/* $RCSfile$ */ -/* $Author$ */ -/* $Date$ */ -/* $Revision$ */ -/* ======================================================================= */ +/** + * @file vcs_rearrange.c + * implementation file for rearranging species. + */ +/* + * $Id$ + */ +/* + * Copywrite (2007) Sandia Corporation. Under the terms of + * Contract DE-AC04-94AL85000 with Sandia Corporation, the + * U.S. Government retains certain rights in this software. + */ + #include #include #include @@ -16,44 +20,35 @@ namespace VCSnonideal { -/*****************************************************************************/ -/*****************************************************************************/ -/*****************************************************************************/ -int VCS_SOLVE::vcs_rearrange(void) - /************************************************************************** - * - * vcs_rearrange: - * - * Switch all species data back to the original order. This destroys - * the data based on reaction ordering. - **************************************************************************/ -{ - int i, l, j; - int k1 = 0; - /* ********************************************************* */ - /* **** RE-ARRANGE INPUT DATA ****************************** */ - /* ********************************************************* */ - /* - Loop over all of the species */ - for (i = 0; i < m_numSpeciesTot; ++i) { + // Switch all species data back to the original order. + /* + * This destroys the data based on reaction ordering. + */ + int VCS_SOLVE::vcs_rearrange() { + int i, l, j; + int k1 = 0; + + /* - Loop over all of the species */ + for (i = 0; i < m_numSpeciesTot; ++i) { /* - * Find the index of I in the index vector IND. - * Call it K1 and continue. - */ + * Find the index of I in the index vector m_speciesIndexVector[]. + * Call it k1 and continue. + */ for (j = 0; j < m_numSpeciesTot; ++j) { - l = ind[j]; - k1 = j; - if (l == i) break; + l = m_speciesIndexVector[j]; + k1 = j; + if (l == i) break; } /* - * - Switch the species data back from K1 into I - * -> because we loop over all species, reaction data - * are now permanently hosed. - */ + * - Switch the species data back from k1 into i + * -> because we loop over all species, reaction data + * are now permanently hosed. + */ vcs_switch_pos(FALSE, i, k1); - } - return 0; -} /* vcs_rearrange() *********************************************************/ + } + return 0; + } } diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index a7438a2a1..5c2d7a618 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -121,7 +121,7 @@ int VCS_SOLVE::vcs_report(int iconv) plogf("Mole Fraction ChemPot/RT SpecUnkType\n"); print_line("-", 80); for (i = 0; i < m_numComponents; ++i) { - plogf(" %-12.12s", SpName[i].c_str()); + plogf(" %-12.12s", m_speciesName[i].c_str()); print_space(13); plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[i], m_molNumSpecies_new[i], m_feSpecies_curr[i]); plogf(" %3d", m_speciesUnknownType[i]); @@ -129,7 +129,7 @@ int VCS_SOLVE::vcs_report(int iconv) } for (i = m_numComponents; i < m_numSpeciesRdc; ++i) { l = sortindex[i]; - plogf(" %-12.12s", SpName[l].c_str()); + plogf(" %-12.12s", m_speciesName[l].c_str()); print_space(13); if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) { @@ -160,7 +160,7 @@ int VCS_SOLVE::vcs_report(int iconv) 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", SpName[kspec].c_str()); + plogf(" %-12.12s", m_speciesName[kspec].c_str()); plogf(" %14.7E %14.7E %12.4E", m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_new[kspec]); if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { @@ -189,7 +189,7 @@ int VCS_SOLVE::vcs_report(int iconv) plogf(" | |\n"); plogf(" | Components|"); for (j = 0; j < m_numComponents; j++) { - plogf(" %10.10s", SpName[j].c_str()); + plogf(" %10.10s", m_speciesName[j].c_str()); } plogf(" | |\n"); plogf(" NonComponent | Moles |"); @@ -201,7 +201,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (i = 0; i < m_numRxnTot; i++) { int irxn = ir[i]; plogf(" %3d ", irxn); - plogf("%-10.10s", SpName[irxn].c_str()); + plogf("%-10.10s", m_speciesName[irxn].c_str()); plogf("|%10.3g |", m_molNumSpecies_old[irxn]); for (j = 0; j < m_numComponents; j++) { plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]); @@ -312,7 +312,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (i = 0; i < nspecies; ++i) { l = sortindex[i]; int pid = PhaseID[l]; - plogf(" %-12.12s", SpName[l].c_str()); + plogf(" %-12.12s", m_speciesName[l].c_str()); plogf(" %14.7E ", m_molNumSpecies_old[l]); plogf("%14.7E ", m_SSfeSpecies[l]); plogf("%14.7E ", log(ActCoeff[l])); diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index 02dc45f89..82dacc10e 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -76,7 +76,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) #endif kspec = ir[irxn]; - dnPhase_irxn = DnPhase[irxn]; + dnPhase_irxn = m_deltaMolNumPhase[irxn]; if (m_molNumSpecies_old[kspec] == 0.0 && (! SSPhase[kspec])) { /* *******************************************************************/ @@ -110,10 +110,10 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) * Don't bother if superconvergence has already been achieved * in this mode. */ - if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= m_tolmaj2) { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: converged DG = %11.3E\n", m_deltaGRxn_new[irxn]); - plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); + plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); #endif continue; @@ -126,7 +126,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) #ifdef DEBUG_MODE 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(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); #endif @@ -204,7 +204,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) m_tPhaseMoles_old[PhaseID[k]] = 0.0; #ifdef DEBUG_MODE plogf(" --- vcs_st2 Special section to delete "); - plogf("%-12.12s", SpName[k].c_str()); + plogf("%-12.12s", m_speciesName[k].c_str()); plogf("\n --- Immediate return - Restart iteration\n"); #endif /* @@ -219,7 +219,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void) } } /* End of regular processing */ #ifdef DEBUG_MODE - plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); + plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); #endif @@ -375,7 +375,7 @@ double VCS_SOLVE::deltaG_Recalc_Rxn(int irxn, const double *const molNum, *************************************************************************/ { int kspec = irxn + m_numComponents; - int *pp_ptr = PhaseParticipation[irxn]; + int *pp_ptr = m_phaseParticipation[irxn]; 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_setMolesLinProg.cpp b/Cantera/src/equil/vcs_setMolesLinProg.cpp index e8d186f52..b76234070 100644 --- a/Cantera/src/equil/vcs_setMolesLinProg.cpp +++ b/Cantera/src/equil/vcs_setMolesLinProg.cpp @@ -98,7 +98,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - printProgress(SpName, m_molNumSpecies_old, m_SSfeSpecies); + printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies); } #endif @@ -171,7 +171,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() { if (delta_xi < 1.0e-10 && (m_molNumSpecies_old[ik] >= 1.0E-10)) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Component too small: %s\n", SpName[jcomp].c_str()); + plogf(" --- Component too small: %s\n", m_speciesName[jcomp].c_str()); } #endif redo = true; @@ -208,14 +208,14 @@ int VCS_SOLVE::vcs_setMolesLinProg() { // vcs_updateVP(0); #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - printProgress(SpName, m_molNumSpecies_old, m_SSfeSpecies); + printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies); } #endif } #ifdef DEBUG_MODE if (vcs_debug_print_lvl == 1) { - printProgress(SpName, m_molNumSpecies_old, m_SSfeSpecies); + printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies); plogf(" --- setInitialMoles end\n"); } #endif diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 4535b7a4b..44d288f14 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -45,10 +45,10 @@ namespace VCSnonideal { m_totalMolNum(0.0), m_temperature(0.0), m_pressurePA(0.0), - tolmaj(0.0), - tolmin(0.0), - tolmaj2(0.0), - tolmin2(0.0), + m_tolmaj(0.0), + m_tolmin(0.0), + m_tolmaj2(0.0), + m_tolmin2(0.0), UnitsState(VCS_DIMENSIONAL_G), UseActCoeffJac(0), Vol(0.0), @@ -116,8 +116,8 @@ namespace VCSnonideal { m_speciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM); - DnPhase.resize(nspecies0, nphase0, 0.0); - PhaseParticipation.resize(nspecies0, nphase0, 0); + m_deltaMolNumPhase.resize(nspecies0, nphase0, 0.0); + m_phaseParticipation.resize(nspecies0, nphase0, 0); m_phasePhi.resize(nphase0, 0.0); m_molNumSpecies_new.resize(nspecies0, 0.0); @@ -145,7 +145,7 @@ namespace VCSnonideal { * ind[] is an index variable that keep track of solution vector * rotations. */ - ind.resize(nspecies0, 0); + m_speciesIndexVector.resize(nspecies0, 0); indPhSp.resize(nspecies0, 0); /* * IndEl[] is an index variable that keep track of element vector @@ -169,7 +169,7 @@ namespace VCSnonideal { m_numElemConstraints = nelements; ElName.resize(nelements, std::string("")); - SpName.resize(nspecies0, std::string("")); + m_speciesName.resize(nspecies0, std::string("")); m_elType.resize(nelements, VCS_ELEM_TYPE_ABSPOS); @@ -600,15 +600,19 @@ namespace VCSnonideal { /* * tolerance requirements -> copy them over here and later */ - tolmaj = pub->tolmaj; - tolmin = pub->tolmin; - tolmaj2 = 0.01 * tolmaj; - tolmin2 = 0.01 * tolmin; + m_tolmaj = pub->tolmaj; + m_tolmin = pub->tolmin; + m_tolmaj2 = 0.01 * m_tolmaj; + m_tolmin2 = 0.01 * m_tolmin; + /* - * ind[] is an index variable that keep track of solution vector - * rotations. + * m_speciesIndexVector[] is an index variable that keep track + * of solution vector rotations. */ - for (i = 0; i < nspecies; i++) ind[i] = i; + for (i = 0; i < nspecies; i++) { + m_speciesIndexVector[i] = i; + } + /* * IndEl[] is an index variable that keep track of element vector * rotations. @@ -684,7 +688,7 @@ namespace VCSnonideal { * Copy over the species names */ for (i = 0; i < nspecies; i++) { - SpName[i] = pub->SpName[i]; + m_speciesName[i] = pub->SpName[i]; } /* * Copy over all of the phase information @@ -779,13 +783,13 @@ namespace VCSnonideal { Vol = pub->Vol; - tolmaj = pub->tolmaj; - tolmin = pub->tolmin; - tolmaj2 = 0.01 * tolmaj; - tolmin2 = 0.01 * tolmin; + m_tolmaj = pub->tolmaj; + m_tolmin = pub->tolmin; + m_tolmaj2 = 0.01 * m_tolmaj; + m_tolmin2 = 0.01 * m_tolmin; for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - k = ind[kspec]; + k = m_speciesIndexVector[kspec]; m_molNumSpecies_old[kspec] = pub->w[k]; m_molNumSpecies_new[kspec] = pub->mf[k]; m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k]; @@ -907,11 +911,11 @@ namespace VCSnonideal { for (i = 0; i < m_numSpeciesTot; ++i) { /* - * Find the index of I in the index vector, ind[]. + * Find the index of I in the index vector, m_speciesIndexVector[]. * Call it K1 and continue. */ for (j = 0; j < m_numSpeciesTot; ++j) { - l = ind[j]; + l = m_speciesIndexVector[j]; k1 = j; if (l == i) break; } diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 113674088..8d2857b51 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -480,8 +480,11 @@ public: */ int vcs_report(int iconv); - - int vcs_rearrange(void); + //! Switch all species data back to the original order. + /*! + * This destroys the data based on reaction ordering. + */ + int vcs_rearrange(); //! Returns the multiplier for electric charge terms /* @@ -870,13 +873,13 @@ public: //! Change in the number of moles of phase, iphase, due to the noncomponent formation //! reaction, irxn, for species, k: /*! - * DnPhase[irxn][iphase] = k = nc + irxn + * m_deltaMolNumPhase[irxn][iphase] = k = nc + irxn */ - DoubleStarStar DnPhase; + DoubleStarStar m_deltaMolNumPhase; //! This is 1 if the phase, iphase, participates in the formation reaction //! irxn, and zero otherwise. PhaseParticipation[irxn][iphase] - IntStarStar PhaseParticipation; + IntStarStar m_phaseParticipation; //! electric potential of the iph phase std::vector m_phasePhi; @@ -997,18 +1000,31 @@ public: */ std::vector TPhInertMoles; - double tolmaj; /* tolmaj = Tolerance requirement for major species */ - double tolmin; /* tolmin = Tolerance requirement for minor species */ - double tolmaj2; /* tolmaj2 = Below this, major species aren't refined - * any more */ - double tolmin2; /* tolmin2 = Below this, minor species aren't refined - * any more */ - std::vector ind; /* ind[k] = Index vector that keeps track of the - * rearrangement - * of the species vector within the problem. - * -> At the end of each run, the species - * vector and associated data gets put back - * in the original order. */ + //! Tolerance requirement for major species + double m_tolmaj; + + //! Tolerance requirements for minor species + double m_tolmin; + + //! Below this, major species aren't refined any more + double m_tolmaj2; + + //! Below this, minor species aren't refined any more + double m_tolmin2; + + //! Index vector that keeps track of the species vector rearrangement + /*! + * At the end of each run, the species vector and associated data gets put back + * in the original order. + * + * Example + * + * k = m_speciesIndexVector[kspec] + * + * kspec = current order in the vcs_solve object + * k = original order in the vcs_prob object and in the MultiPhase object + */ + std::vector m_speciesIndexVector; //! Index that keeps track of the index of the species according //! to the phase @@ -1066,7 +1082,7 @@ public: /*! * SpName[k] = Species string name for the kth species */ - std::vector SpName; + std::vector m_speciesName; //! Vector of strings containing the element names /*! diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index 0ddda3194..0aad9559d 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -235,7 +235,7 @@ namespace VCSnonideal { plogf(" SI(I)\n"); RT = vcs_nondimMult_TP(m_VCS_UnitsFormat, m_temperature); for (i = 0; i < m_numSpeciesTot; ++i) { - plogf(" %-12s", SpName[i].c_str()); + plogf(" %-12s", m_speciesName[i].c_str()); for (j = 0; j < m_numElemConstraints; ++j) { plogf("%3g", m_formulaMatrix[j][i]); } @@ -264,7 +264,7 @@ namespace VCSnonideal { if (m_molNumSpecies_old[i] < 0.0) { plogf("On Input species %-12s has a " "negative MF, setting it small", - SpName[i].c_str()); + m_speciesName[i].c_str()); plogendl(); m_molNumSpecies_old[i] = VCS_DELETE_SPECIES_CUTOFF; } @@ -321,7 +321,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Minor species changed to major: "); - plogf("%-12s", SpName[kspec].c_str()); + plogf("%-12s", m_speciesName[kspec].c_str()); plogendl(); } #endif @@ -513,7 +513,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 3) { plogf(" --- %s currently zeroed (SpStatus=%-2d):", - SpName[kspec].c_str(), spStatus[irxn]); + m_speciesName[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], m_deltaMolNumSpecies[kspec]); @@ -538,7 +538,7 @@ namespace VCSnonideal { m_deltaGRxn_new[irxn]); } //if (vcs_debug_print_lvl >= 2) { - //plogf(" --- "); plogf("%-12s", SpName[kspec]); + //plogf(" --- "); plogf("%-12s", m_speciesName[kspec]); //plogf("%3d%11.4E%11.4E%11.4E | %s\n", // spStatus[irxn], w[kspec], wt[kspec], // ds[kspec], ANOTE); @@ -572,7 +572,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Zeroed species changed to major: "); - plogf("%-12s\n", SpName[kspec].c_str()); + plogf("%-12s\n", m_speciesName[kspec].c_str()); } #endif spStatus[irxn] = VCS_SPECIES_MAJOR; @@ -610,7 +610,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE sprintf(ANOTE,"minor species not considered"); if (vcs_debug_print_lvl >= 2) { - plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); + plogf(" --- "); plogf("%-12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); @@ -647,7 +647,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Delete minor species in multispec phase: %-12s", - SpName[kspec].c_str()); + m_speciesName[kspec].c_str()); plogendl(); } #endif @@ -687,14 +687,14 @@ namespace VCSnonideal { * nothing if it is superconverged. Skip to the end of the * irxn loop if it is superconverged. */ - if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= m_tolmaj2) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec]; m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; #ifdef DEBUG_MODE sprintf(ANOTE, "major species is converged"); if (vcs_debug_print_lvl >= 2) { - plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); + plogf(" --- "); plogf("%-12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); @@ -772,7 +772,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Major species changed to minor: "); - plogf("%-12s", SpName[kspec].c_str()); + plogf("%-12s", m_speciesName[kspec].c_str()); plogendl(); } #endif @@ -839,7 +839,7 @@ namespace VCSnonideal { * phase. Make sure the moles in the current ss phase is * identically zero. */ - dnPhase_irxn = DnPhase[irxn]; + dnPhase_irxn = m_deltaMolNumPhase[irxn]; for (int iphase = 0; iphase < m_numPhases; iphase++) { m_tPhaseMoles_old[iphase] += dnPhase_irxn[iphase] * dx; } @@ -867,7 +867,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { if (spStatus[irxn] >= 0) { plogf(" --- SS species changed to zeroedss: "); - plogf("%-12s", SpName[kspec].c_str()); + plogf("%-12s", m_speciesName[kspec].c_str()); plogendl(); } } @@ -927,7 +927,7 @@ namespace VCSnonideal { * moles in all of the phases */ - dnPhase_irxn = DnPhase[irxn]; + dnPhase_irxn = m_deltaMolNumPhase[irxn]; for (iph = 0; iph < m_numPhases; iph++) { m_deltaPhaseMoles[iph] += dx * dnPhase_irxn[iph]; } @@ -944,7 +944,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec]; - plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); + plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); @@ -957,7 +957,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { for (k = 0; k < m_numComponents; k++) { - plogf(" --- "); plogf("%-12.12s", SpName[k].c_str()); + plogf(" --- "); plogf("%-12.12s", m_speciesName[k].c_str()); plogf(" c%11.4E%11.4E%11.4E |\n", m_molNumSpecies_old[k], m_molNumSpecies_old[k]+m_deltaMolNumSpecies[k], m_deltaMolNumSpecies[k]); } @@ -1002,7 +1002,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Reduction in step size due to component "); - plogf("%s", SpName[ll].c_str()); + plogf("%s", m_speciesName[ll].c_str()); plogf(" going negative = %11.3E", par); plogendl(); } @@ -1032,7 +1032,7 @@ namespace VCSnonideal { if (m_molNumSpecies_new[kspec] < 0.0 && (m_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]); + kspec, m_speciesName[kspec].c_str(), m_molNumSpecies_new[kspec]); plogendl(); exit(-1); } @@ -1094,12 +1094,12 @@ namespace VCSnonideal { plogf(" --- SPECIES Status INIT MOLES TENT_MOLES"); plogf(" FINAL KMOLES 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(" --- %-12.12s", m_speciesName[i].c_str()); 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(" --- %-12.12s", m_speciesName[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]+m_deltaMolNumSpecies[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_old[irxn], @@ -1137,13 +1137,13 @@ namespace VCSnonideal { plogf(" --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT"); plogf(" Mu/RT Init_Del_G/RT Delta_G/RT\n"); for (i = 0; i < m_numComponents; ++i) { - plogf(" --- %-12.12s", SpName[i].c_str()); plogf(" "); + plogf(" --- %-12.12s", m_speciesName[i].c_str()); plogf(" "); plogf("%14.6E%14.6E%14.6E%14.6E\n", m_molNumSpecies_old[i], m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i]); } for (i = m_numComponents; i < m_numSpeciesRdc; ++i) { l1 = i - m_numComponents; - plogf(" --- %-12.12s", SpName[i].c_str()); + plogf(" --- %-12.12s", m_speciesName[i].c_str()); 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], @@ -1151,7 +1151,7 @@ namespace VCSnonideal { } for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) { l1 = kspec - m_numComponents; - plogf(" --- %-12.12s", SpName[kspec].c_str()); + plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); 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], @@ -1372,8 +1372,8 @@ namespace VCSnonideal { if (m_stoichCoeffRxnMatrix[i][j] != 0.0) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Get a new basis because %s", SpName[l].c_str()); - plogf(" is better than comp %s", SpName[j].c_str()); + plogf(" --- Get a new basis because %s", m_speciesName[l].c_str()); + plogf(" is better than comp %s", m_speciesName[j].c_str()); plogf(" and share nonzero stoic: %-9.1f", m_stoichCoeffRxnMatrix[i][j]); plogendl(); @@ -1391,8 +1391,8 @@ namespace VCSnonideal { if (dg[i] < 0.0) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Get a new basis because %s", SpName[l].c_str()); - plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str()); + plogf(" --- Get a new basis because %s", m_speciesName[l].c_str()); + plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str()); plogf(" and share nonzero stoic: %-9.1f", m_stoichCoeffRxnMatrix[i][j]); plogendl(); @@ -1433,9 +1433,9 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Get a new basis because "); - plogf("%s", SpName[l].c_str()); + plogf("%s", m_speciesName[l].c_str()); plogf(" is better than comp "); - plogf("%s", SpName[j].c_str()); + plogf("%s", m_speciesName[j].c_str()); plogf(" and share nonzero stoic: %-9.1f", m_stoichCoeffRxnMatrix[i][j]); plogendl(); @@ -1451,8 +1451,8 @@ namespace VCSnonideal { if (dg[i] < 0.0) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Get a new basis because %s", SpName[l].c_str()); - plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str()); + plogf(" --- Get a new basis because %s", m_speciesName[l].c_str()); + plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str()); plogf(" and share nonzero stoic: %-9.1f", m_stoichCoeffRxnMatrix[i][j]); plogendl(); @@ -1496,7 +1496,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { if (spStatus[irxn] >= VCS_SPECIES_MINOR) { plogf(" --- major/minor species is now zeroed out: %s\n", - SpName[kspec].c_str()); + m_speciesName[kspec].c_str()); } } #endif @@ -1513,7 +1513,7 @@ namespace VCSnonideal { plogf(" --- Zeroed Species turned into a " "minor species: "); } - plogf("%s\n", SpName[kspec].c_str()); + plogf("%s\n", m_speciesName[kspec].c_str()); } } #endif @@ -1529,7 +1529,7 @@ namespace VCSnonideal { } else { plogf(" --- Noncomponent turned from zeroed to major: "); } - plogf("%s\n", SpName[kspec].c_str()); + plogf("%s\n", m_speciesName[kspec].c_str()); } #endif spStatus[irxn] = VCS_SPECIES_MAJOR; @@ -1561,7 +1561,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > tolmaj)) { + if (spStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmaj)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1572,7 +1572,7 @@ namespace VCSnonideal { } else { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf("%s failed\n", SpName[ir[irxn]].c_str()); + plogf("%s failed\n", m_speciesName[ir[irxn]].c_str()); } #endif /* @@ -1628,7 +1628,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > tolmin)) { + if (spStatus[irxn] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmin)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1639,7 +1639,7 @@ namespace VCSnonideal { } #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf("%s failed\n", SpName[ir[irxn]].c_str()); + plogf("%s failed\n", m_speciesName[ir[irxn]].c_str()); } #endif /* @@ -1992,7 +1992,7 @@ namespace VCSnonideal { goto L_ZERO_SPECIES; } } else { - if (fabs(dg_irxn) <= tolmin2) { + if (fabs(dg_irxn) <= m_tolmin2) { (*wt_kspec) = w_kspec; (*ds_kspec) = 0.0; return 0.0; @@ -2291,7 +2291,7 @@ namespace VCSnonideal { double dx; #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Add back a deleted species: %-12s\n", SpName[kspec].c_str()); + plogf(" --- Add back a deleted species: %-12s\n", m_speciesName[kspec].c_str()); } #endif /* @@ -2439,7 +2439,7 @@ namespace VCSnonideal { ++(m_numSpeciesRdc); #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- Make %s", SpName[kspec].c_str()); + plogf(" --- Make %s", m_speciesName[kspec].c_str()); plogf(" an active but zeroed species because its phase " "was zeroed\n"); } @@ -2804,7 +2804,7 @@ namespace VCSnonideal { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - dnPhase_irxn = DnPhase[irxn]; + dnPhase_irxn = m_deltaMolNumPhase[irxn]; if (m_molNumSpecies_old[kspec] == 0.0 && (! SSPhase[kspec])) { /********************************************************************/ @@ -2857,11 +2857,11 @@ namespace VCSnonideal { * Don't bother if superconvergence has already been achieved * in this mode. */ - if (fabs(m_deltaGRxn_new[irxn]) <= tolmaj2) { + if (fabs(m_deltaGRxn_new[irxn]) <= m_tolmaj2) { #ifdef DEBUG_MODE 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(" --- %-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], m_deltaGRxn_new[irxn], ANOTE); } @@ -2877,7 +2877,7 @@ namespace VCSnonideal { sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E", spStatus[irxn], m_deltaGRxn_new[irxn]); if (vcs_debug_print_lvl >= 2) { - plogf(" --- %-12.12s", SpName[kspec].c_str()); + plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], m_deltaGRxn_new[irxn], ANOTE); } @@ -2937,14 +2937,14 @@ namespace VCSnonideal { #ifdef DEBUG_MODE sprintf(ANOTE, "Delta damped from %g " "to %g due to component %d (%10s) going neg", m_deltaMolNumSpecies[kspec], - -m_molNumSpecies_old[j]/stoicC, j, SpName[j].c_str()); + -m_molNumSpecies_old[j]/stoicC, j, m_speciesName[j].c_str()); #endif 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", m_deltaMolNumSpecies[kspec], - -m_molNumSpecies_old[j]/stoicC, j, SpName[j].c_str()); + -m_molNumSpecies_old[j]/stoicC, j, m_speciesName[j].c_str()); #endif m_deltaMolNumSpecies[kspec] = 0.0; } @@ -2956,7 +2956,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE sprintf(ANOTE, "Delta damped from %g " "to %g due to %s going negative", m_deltaMolNumSpecies[kspec], - -m_molNumSpecies_old[kspec], SpName[kspec].c_str()); + -m_molNumSpecies_old[kspec], m_speciesName[kspec].c_str()); #endif m_deltaMolNumSpecies[kspec] = -m_molNumSpecies_old[kspec]; } @@ -3022,7 +3022,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- vcs_RxnStepSizes Special section to delete %s\n", - SpName[k].c_str()); + m_speciesName[k].c_str()); plogf(" --- Immediate return - Restart iteration\n"); } #endif @@ -3039,7 +3039,7 @@ namespace VCSnonideal { } /* End of regular processing */ #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- %-12.12s", SpName[kspec].c_str()); + plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], m_deltaGRxn_new[irxn], ANOTE); @@ -3329,7 +3329,7 @@ namespace VCSnonideal { plogf("\n"); for (k = 0; k < m_numSpeciesTot; k++) { plogf(" --- "); - vcs_print_stringTrunc(SpName[k].c_str(), 11, 1); + vcs_print_stringTrunc(m_speciesName[k].c_str(), 11, 1); plogf(" | "); for (j = 0; j < m_numElemConstraints; j++) { plogf(" %8.2g", m_formulaMatrix[j][k]); @@ -3565,8 +3565,8 @@ namespace VCSnonideal { if (jr != k) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- %-12.12s", (SpName[k]).c_str()); - plogf("(%9.2g) replaces %-12.12s", m_molNumSpecies_old[k], SpName[jr].c_str()); + plogf(" --- %-12.12s", (m_speciesName[k]).c_str()); + plogf("(%9.2g) replaces %-12.12s", m_molNumSpecies_old[k], m_speciesName[jr].c_str()); plogf("(%9.2g) as component %3d\n", m_molNumSpecies_old[jr], jr); } #endif @@ -3576,7 +3576,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE else { if (vcs_debug_print_lvl >= 2) { - plogf(" --- %-12.12s", SpName[k].c_str()); + plogf(" --- %-12.12s", m_speciesName[k].c_str()); plogf("(%9.2g) remains ", m_molNumSpecies_old[k]); plogf(" as component %3d\n", jr); } @@ -3726,13 +3726,13 @@ namespace VCSnonideal { } plogf("\n --- NonComponent| Moles | "); for (j = 0; j < ncTrial; j++) { - plogf("%-10.10s", SpName[j].c_str()); + plogf("%-10.10s", m_speciesName[j].c_str()); } //plogf("| m_scSize"); plogf("\n"); for (i = 0; i < m_numRxnTot; i++) { plogf(" --- %3d ", ir[i]); - plogf("%-10.10s", SpName[ir[i]].c_str()); + plogf("%-10.10s", m_speciesName[ir[i]].c_str()); plogf("|%10.3g|", m_molNumSpecies_old[ir[i]]); for (j = 0; j < ncTrial; j++) { plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]); @@ -3754,19 +3754,19 @@ namespace VCSnonideal { /* * Zero out the change of Phase Moles array */ - vcs_dzero(DnPhase[0], (NSPECIES0)*(NPHASE0)); - vcs_izero(PhaseParticipation[0], (NSPECIES0)*(NPHASE0)); + vcs_dzero(m_deltaMolNumPhase[0], (NSPECIES0)*(NPHASE0)); + vcs_izero(m_phaseParticipation[0], (NSPECIES0)*(NPHASE0)); /* * Loop over each reaction, creating the change in Phase Moles - * array, DnPhase[irxn][iphase], + * array, m_deltaMolNumPhase[irxn][iphase], * and the phase participation array, PhaseParticipation[irxn][iphase] */ for (irxn = 0; irxn < m_numRxnTot; ++irxn) { scrxn_ptr = m_stoichCoeffRxnMatrix[irxn]; - dptr = DnPhase[irxn]; + dptr = m_deltaMolNumPhase[irxn]; kspec = ir[irxn]; int iph = PhaseID[kspec]; - int *pp_ptr = PhaseParticipation[irxn]; + int *pp_ptr = m_phaseParticipation[irxn]; dptr[iph] = 1.0; pp_ptr[iph]++; for (j = 0; j < ncTrial; ++j) { @@ -3882,7 +3882,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- %s would have popped back into existance but" " needed component %s is zero\n", - SpName[kspec].c_str(), SpName[j].c_str()); + m_speciesName[kspec].c_str(), m_speciesName[j].c_str()); } #endif if (SSPhase[kspec]) { @@ -3906,7 +3906,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- %s would have popped back into existance but" " needed element %s is zero\n", - SpName[kspec].c_str(), (ElName[j]).c_str()); + m_speciesName[kspec].c_str(), (ElName[j]).c_str()); } #endif if (SSPhase[kspec]) { @@ -4216,7 +4216,7 @@ namespace VCSnonideal { if (ll == 0) { if (lbot != 0) { plogf(" --- Subroutine vcs_dfe called for one species: "); - plogf("%-12.12s", SpName[lbot].c_str()); + plogf("%-12.12s", m_speciesName[lbot].c_str()); } else { plogf(" --- Subroutine vcs_dfe called for all species"); } @@ -4641,7 +4641,7 @@ namespace VCSnonideal { pv1->IndSpecies[kp1] = k2; pv2->IndSpecies[kp2] = k1; - vcsUtil_stsw(SpName, k1, k2); + vcsUtil_stsw(m_speciesName, k1, k2); SWAP(m_molNumSpecies_old[k1], m_molNumSpecies_old[k2], t1); SWAP(m_speciesUnknownType[k1], m_speciesUnknownType[k2], j); SWAP(m_molNumSpecies_new[k1], m_molNumSpecies_new[k2], t1); @@ -4653,7 +4653,7 @@ namespace VCSnonideal { SWAP(m_feSpecies_new[k1], m_feSpecies_new[k2], t1); SWAP(SSPhase[k1], SSPhase[k2], j); SWAP(PhaseID[k1], PhaseID[k2], j); - SWAP(ind[k1], ind[k2], j); + SWAP(m_speciesIndexVector[k1], m_speciesIndexVector[k2], j); SWAP(indPhSp[k1], indPhSp[k2], j); SWAP(SpecActConvention[k1], SpecActConvention[k2], j); SWAP(SpecLnMnaught[k1], SpecLnMnaught[k2], t1); @@ -4694,9 +4694,9 @@ namespace VCSnonideal { } SWAP(m_scSize[i1], m_scSize[i2], t1); for (iph = 0; iph < m_numPhases; iph++) { - SWAP(DnPhase[i1][iph], DnPhase[i2][iph], t1); - SWAP(PhaseParticipation[i1][iph], - PhaseParticipation[i2][iph], j); + SWAP(m_deltaMolNumPhase[i1][iph], m_deltaMolNumPhase[i2][iph], t1); + SWAP(m_phaseParticipation[i1][iph], + m_phaseParticipation[i2][iph], j); } SWAP(m_deltaGRxn_new[i1], m_deltaGRxn_new[i2], t1); SWAP(m_deltaGRxn_old[i1], m_deltaGRxn_old[i2], t1);