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Took out m_feSpecies_curr. It was confusing and violated stateCalc

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concept.
This commit is contained in:
Harry Moffat 2008-06-03 21:35:53 +00:00
parent f14cf81569
commit 1c6001af01
6 changed files with 44 additions and 52 deletions
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3
Cantera/src/equil/vcs_TP.cpp
View file

@ -185,7 +185,8 @@ namespace VCSnonideal {
* potential. This value doesn't change during the calculation
*/
if (m_SSPhase[i]) {
m_feSpecies_curr[i] = m_SSfeSpecies[i];
m_feSpecies_old[i] = m_SSfeSpecies[i];
m_feSpecies_new[i] = m_SSfeSpecies[i];
}
}
} /* vcs_fePrep_TP() ********************************************************/

2
Cantera/src/equil/vcs_nondim.cpp
View file

@ -116,7 +116,6 @@ namespace VCSnonideal {
* Thus, we may divide it by the temperature.
*/
m_SSfeSpecies[i] *= tf;
m_feSpecies_curr[i] *= tf;
m_deltaGRxn_new[i] *= tf;
m_deltaGRxn_old[i] *= tf;
m_feSpecies_old[i] *= tf;
@ -161,7 +160,6 @@ namespace VCSnonideal {
* FF(I), to make it have units, i.e. mu = RT * mu_star
*/
m_SSfeSpecies[i] *= tf;
m_feSpecies_curr[i] *= tf;
m_deltaGRxn_new[i] *= tf;
m_deltaGRxn_old[i] *= tf;
m_feSpecies_old[i] *= tf;

2
Cantera/src/equil/vcs_prep.cpp
View file

@ -278,8 +278,8 @@ namespace VCSnonideal {
/*
* Initialize various arrays in the data to zero
*/
vcs_dzero(VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesTot);
vcs_vdzero(m_feSpecies_old, m_numSpeciesTot);
vcs_vdzero(m_feSpecies_new, m_numSpeciesTot);
vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
vcs_dzero(&(m_deltaMolNumPhase[0][0]), m_numSpeciesTot * m_numPhases);
vcs_izero(&(m_phaseParticipation[0][0]), m_numSpeciesTot * m_numPhases);

5
Cantera/src/equil/vcs_solve.cpp
View file

@ -126,7 +126,6 @@ namespace VCSnonideal {
m_scSize.resize(nspecies0, 0.0);
m_spSize.resize(nspecies0, 1.0);
m_feSpecies_curr.resize(nspecies0, 0.0);
m_SSfeSpecies.resize(nspecies0, 0.0);
m_feSpecies_new.resize(nspecies0, 0.0);
m_molNumSpecies_old.resize(nspecies0, 0.0);
@ -814,7 +813,7 @@ namespace VCSnonideal {
k = m_speciesMapIndex[kspec];
m_molNumSpecies_old[kspec] = pub->w[k];
m_molNumSpecies_new[kspec] = pub->mf[k];
m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k];
m_feSpecies_old[kspec] = pub->m_gibbsSpecies[k];
}
/*
@ -950,7 +949,7 @@ namespace VCSnonideal {
plogf("voltage species = %g\n", m_molNumSpecies_old[k1]);
}
pub->mf[i] = m_molNumSpecies_new[k1];
pub->m_gibbsSpecies[i] = m_feSpecies_curr[k1];
pub->m_gibbsSpecies[i] = m_feSpecies_old[k1];
pub->VolPM[i] = m_PMVolumeSpecies[k1];
}

10
Cantera/src/equil/vcs_solve.h
View file

@ -1341,16 +1341,6 @@ public:
*/
std::vector<double> m_SSfeSpecies;
//! Dimensionless/Dimensional free energy for all the species in the mechanism at the
//! current T, P, and mole numbers.
/*!
* The first NC entries are for components. The following
* NR entries are for the current non-component species in the mechanism.
* The dimension of this vector is specified by the m_VCS_UnitsFormat variable.
* Length = number of species
*/
std::vector<double> m_feSpecies_curr;
//! Free energy vector from the start of the current iteration
/*!
* The free energies are saved at the start of the current iteration.

74
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -443,7 +443,6 @@ namespace VCSnonideal {
/*
* Copy the old solution into the new solution as an initial guess
*/
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(m_feSpecies_old), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_new), VCS_DATA_PTR(m_feSpecies_old), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(m_actCoeffSpecies_new), VCS_DATA_PTR(m_actCoeffSpecies_old), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_new), VCS_DATA_PTR(m_deltaGRxn_old), m_numRxnRdc);
@ -2275,7 +2274,7 @@ namespace VCSnonideal {
m_rxnStatus[irxn] = VCS_SPECIES_DELETED;
m_deltaGRxn_new[irxn] = 0.0;
m_deltaGRxn_old[irxn] = 0.0;
m_feSpecies_curr[kspec] = 0.0;
m_feSpecies_new[kspec] = 0.0;
m_feSpecies_old[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
/*
@ -4587,17 +4586,35 @@ namespace VCSnonideal {
vcs_VolPhase *Vphase;
VCS_SPECIES_THERMO *st_ptr;
double *feSpecies;
if (stateCalc == VCS_STATECALC_OLD) {
feSpecies = VCS_DATA_PTR(m_feSpecies_old);
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_old);
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_old);
} else if (stateCalc == VCS_STATECALC_NEW) {
feSpecies = VCS_DATA_PTR(m_feSpecies_new);
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_new);
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_new);
}
#ifdef DEBUG_MODE
else {
plogf("vcs_dfe: wrong stateCalc value");
plogendl();
std::exit(-1);
}
#endif
#ifdef DEBUG_MODE
if (m_unitsState == VCS_DIMENSIONAL_G) {
printf("vcs_dfe: called with wrong units state\n");
exit(-1);
std::exit(-1);
}
#endif
#ifdef DEBUG_MODE
if (stateCalc != VCS_STATECALC_OLD && stateCalc != VCS_STATECALC_NEW) {
plogf(" --- Subroutine vcs_dfe called with bad stateCalc value: %d", stateCalc);
plogendl();
exit(-1);
std::exit(-1);
}
#endif
if (stateCalc == VCS_STATECALC_OLD) {
@ -4609,7 +4626,7 @@ namespace VCSnonideal {
if (molNum != VCS_DATA_PTR(m_molNumSpecies_old)) {
plogf(" --- vcs_dfe ERROR: called with bad molNumSpecies_old ptr");
plogendl();
exit(-1);
std::exit(-1);
}
}
#endif
@ -4623,7 +4640,7 @@ namespace VCSnonideal {
if (molNum != VCS_DATA_PTR(m_molNumSpecies_new)) {
plogf(" --- vcs_dfe ERROR: called with bad molNumSpecies_new ptr");
plogendl();
exit(-1);
std::exit(-1);
}
}
#endif
@ -4648,13 +4665,7 @@ namespace VCSnonideal {
plogendl();
}
#endif
if (stateCalc <= VCS_STATECALC_OLD) {
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_old);
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_old);
} else {
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_new);
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_new);
}
tlogMoles = VCS_DATA_PTR(m_TmpPhase);
/*
* Might as well recalculate the phase mole vector
@ -4737,24 +4748,24 @@ namespace VCSnonideal {
exit(-1);
}
#endif
m_feSpecies_curr[kspec] =
feSpecies[kspec] =
m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF)
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
}
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
@ -4781,25 +4792,25 @@ namespace VCSnonideal {
exit(-1);
}
#endif
m_feSpecies_curr[kspec] =
feSpecies[kspec] =
m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF)
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ;
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
}
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
@ -4827,25 +4838,25 @@ namespace VCSnonideal {
exit(-1);
}
#endif
m_feSpecies_curr[kspec] =
feSpecies[kspec] =
m_SSfeSpecies[kspec] +
m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ;
} else {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF)
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec];
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec];
}
} else {
st_ptr = m_speciesThermoList[kspec];
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec];
}
@ -4855,12 +4866,6 @@ namespace VCSnonideal {
}
}
if (stateCalc == VCS_STATECALC_OLD) {
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_curr), ltop);
} else {
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_new), VCS_DATA_PTR(m_feSpecies_curr), ltop);
}
}
/*****************************************************************************/
@ -5072,7 +5077,6 @@ namespace VCSnonideal {
SWAP(m_molNumSpecies_new[k1], m_molNumSpecies_new[k2], t1);
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(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);