research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Changed names of some variables.

Browse source
This commit is contained in:
Harry Moffat 2008-04-22 20:46:17 +00:00
parent 5ee0f16d88
commit 90bf6f92d7
7 changed files with 107 additions and 107 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

8
Cantera/src/equil/vcs_inest.cpp
View file

@ -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];

8
Cantera/src/equil/vcs_nondim.cpp
View file

@ -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;

4
Cantera/src/equil/vcs_report.cpp
View file

@ -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);

22
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -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.
*
*
*************************************************************************/

4
Cantera/src/equil/vcs_solve.cpp
View file

@ -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);

4
Cantera/src/equil/vcs_solve.h
View file

@ -510,10 +510,10 @@ public:
* the first current noncomponent species
* in the mechanism.
*/
std::vector<double> dg;
std::vector<double> m_deltaGRxn_new;
//! Last deltag[irxn] from the previous step
std::vector<double> dgl;
std::vector<double> m_deltaGRxn_old;
std::vector<double> m_deltaGRxn_tmp;

164
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -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;
}
}
}