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documentation update only.

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This commit is contained in:
Harry Moffat 2008-05-22 18:45:40 +00:00
parent 0482fc63f4
commit af1828a83c
4 changed files with 99 additions and 52 deletions
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2
Cantera/src/equil/vcs_defs.h
View file

@ -280,6 +280,8 @@ namespace VCSnonideal {
* object.
* @{
*/
//! State Calculation is currently in an unknown state
#define VCS_STATECALC_UNKNOWN -1
//! State Calculation based on the old or base mole numbers
#define VCS_STATECALC_OLD 0

23
Cantera/src/equil/vcs_solve.cpp
View file

@ -60,8 +60,8 @@ namespace VCSnonideal {
{
}
//! Initialize the sizes within the VCS_SOLVE object
/*!
// Initialize the sizes within the VCS_SOLVE object
/*
* This resizes all of the internal arrays within the object. This routine
* operates in two modes. If all of the parameters are the same as it
* currently exists in the object, nothing is done by this routine; a quick
@ -237,17 +237,17 @@ namespace VCSnonideal {
return;
}
/****************************************************************************/
//! Destructor
/*!
// Destructor
/*
*
*/
VCS_SOLVE::~VCS_SOLVE()
{
vcs_delete_memory();
}
/****************************************************************************/
/*****************************************************************************/
// Delete memory that isn't just resizeable STL containers
/*
@ -640,11 +640,12 @@ namespace VCSnonideal {
* rotations.
*/
for (i = 0; i < nelements; i++) m_elementMapIndex[i] = i;
/*
* ir[] -> will be done below once nc is defined.
* ic[] -> Define all species to be major species, initially.
* Define all species to be major species, initially.
*/
for (i = 0; i < nspecies; i++) m_rxnStatus[i] = VCS_SPECIES_MAJOR;
/*
* PhaseID: Fill in the species to phase mapping
* -> Check for bad values at the same time.
@ -781,7 +782,7 @@ namespace VCSnonideal {
}
/*****************************************************************************/
// Specify the problem to be solved using VCS_PROB, incrementally
// Specify the problem to be solved using VCS_PROB, incrementally
/*
* Use the contents of the VCS_PROB to specify the contents of the
* private data, VCS_SOLVE.
@ -1040,8 +1041,8 @@ namespace VCSnonideal {
}
/**************************************************************************/
//! Calculation of the total volume and the partial molar volumes
/*!
// Calculation of the total volume and the partial molar volumes
/*
* This function calculates the partial molar volume
* for all species, kspec, in the thermo problem
* at the temperature TKelvin and pressure, Pres, pres is in atm.

18
Cantera/src/equil/vcs_solve.h
View file

@ -352,7 +352,7 @@ public:
* -> This can either be the current solution vector WT()
* or the actual solution vector W()
*
* @param kk Determines whether z is old or new or tentative:
* @param stateCalc Determines whether z is old or new or tentative:
* 1: Use the tentative values for the total number of
* moles in the phases, i.e., use TG1 instead of TG etc.
* 0: Use the base values of the total number of
@ -364,7 +364,7 @@ public:
* the same T and P as the solution.
* tg : Total Number of moles in the phase.
*/
void vcs_dfe(double const * const z, int kk, int ll, int lbot, int ltop);
void vcs_dfe(double const * z, const int stateCalc, int ll, int lbot, int ltop);
//! This routine uploads the state of the system into all of the
//! vcs_VolumePhase objects in the current problem.
@ -426,7 +426,19 @@ public:
*/
void vcs_switch_pos(const int ifunc, const int k1, const int k2);
void vcs_deltag_Phase(int iphase, bool doDeleted);
//! Calculate deltag of formation for all species in a single phase.
/*!
* Calculate deltag of formation for all species in a single
* phase. It is assumed that the fe[] is up to date for all species.
* Howevever, if the phase is currently zereoed out, a subproblem
* is calculated to solve for AC[i] and pseudo-X[i] for that
* phase.
*
* @param iphase phase index of the phase to be calculated
* @param doDeleted boolean indicating whether to do deleted species or not
*/
void vcs_deltag_Phase(const int iphase, const bool doDeleted);
//! birthGuess returns the number of moles of a species
//! that is coming back to life or whose concentration has

108
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -2221,11 +2221,8 @@ namespace VCSnonideal {
}
return retn;
}
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
int VCS_SOLVE::delete_species(int kspec)
/************************************************************************
@ -4367,23 +4364,25 @@ namespace VCSnonideal {
* LBOT and LTOP will be equal to 0 and MR, respectively.
* @param ltop Top value of the loops
*
* @param z z[i] : Number of moles of species i
* -> This can either be the current solution vector WT()
* or the actual solution vector W()
* @param molNum molNum[i] : Number of moles of species i
* -> This can either be the old solution vector
* or the new solution vector depending upon the
* stateCalc value
*
* @param kk Determines whether z is old or new or tmp:
* @param stateCalc Determines whether z is old or new or tmp:
* VCS_STATECALC_NEW: Use the tentative values for the total number of
* moles in the phases, i.e., use TG1 instead of TG etc.
* VCS_STATECALC_OLD: Use the base values of the total number of
* moles in each system.
*
* Also needed:
* ff : standard state chemical potentials. These are the
* chemical potentials of the standard states at
* the same T and P as the solution.
* m_SSfeSpecies[kspec] : standard state chemical potentials. These are the
* chemical potentials of the standard states at
* the same T and P as the solution.
* tg : Total Number of moles in the phase.
*/
void VCS_SOLVE::vcs_dfe(double const * const z, int kk, int ll, int lbot, int ltop) {
void VCS_SOLVE::vcs_dfe(double const * molNum, const int stateCalc,
int ll, int lbot, int ltop) {
int l1, l2, iph, kspec, irxn;
int iphase;
double *tPhMoles_ptr;
@ -4393,12 +4392,41 @@ namespace VCSnonideal {
VCS_SPECIES_THERMO *st_ptr;
#ifdef DEBUG_MODE
if (kk != VCS_STATECALC_OLD && kk != VCS_STATECALC_NEW) {
plogf(" --- Subroutine vcs_dfe called with bad kk value: %d", kk);
if (stateCalc != VCS_STATECALC_OLD && stateCalc != VCS_STATECALC_NEW) {
plogf(" --- Subroutine vcs_dfe called with bad stateCalc value: %d", stateCalc);
plogendl();
exit(-1);
}
#endif
if (stateCalc == VCS_STATECALC_OLD) {
if (molNum == 0) {
molNum = VCS_DATA_PTR(m_molNumSpecies_old);
}
#ifdef DEBUG_MODE
else {
if (molNum != VCS_DATA_PTR(m_molNumSpecies_old)) {
plogf(" --- vcs_dfe ERROR: called with bad molNumSpecies_old ptr");
plogendl();
exit(-1);
}
}
#endif
}
if (stateCalc == VCS_STATECALC_NEW) {
if (molNum == 0) {
molNum = VCS_DATA_PTR(m_molNumSpecies_new);
}
#ifdef DEBUG_MODE
else {
if (molNum != VCS_DATA_PTR(m_molNumSpecies_new)) {
plogf(" --- vcs_dfe ERROR: called with bad molNumSpecies_new ptr");
plogendl();
exit(-1);
}
}
#endif
}
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
@ -4414,11 +4442,11 @@ namespace VCSnonideal {
} else {
plogf(" --- Subroutine vcs_dfe called for components and majors");
}
if (kk == VCS_STATECALC_NEW) plogf(" using tentative solution");
if (stateCalc == VCS_STATECALC_NEW) plogf(" using tentative solution");
plogendl();
}
#endif
if (kk <= VCS_STATECALC_OLD) {
if (stateCalc <= VCS_STATECALC_OLD) {
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_old);
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_old);
} else {
@ -4438,7 +4466,7 @@ namespace VCSnonideal {
for (kspec = 0; kspec < m_numSpeciesTot; kspec++) {
if(m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
iph = m_phaseID[kspec];
tlogMoles[iph] += z[kspec];
tlogMoles[iph] += molNum[kspec];
}
}
#ifdef DEBUG_MODE
@ -4478,7 +4506,7 @@ namespace VCSnonideal {
if (!m_phaseACAreCurrent[iphase]) {
Vphase = m_VolPhaseList[iphase];
if (!Vphase->SingleSpecies) {
Vphase->setMolesFromVCS(z);
Vphase->setMolesFromVCS(molNum);
Vphase->sendToVCSActCoeff(VCS_DATA_PTR(actCoeff_ptr));
}
m_phasePhi[iphase] = Vphase->electricPotential();
@ -4498,7 +4526,7 @@ namespace VCSnonideal {
iphase = m_phaseID[kspec];
if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG_MODE
if (z[kspec] != m_phasePhi[iphase]) {
if (molNum[kspec] != m_phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
}
@ -4513,7 +4541,7 @@ namespace VCSnonideal {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
} else {
if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
@ -4525,7 +4553,7 @@ namespace VCSnonideal {
}
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * z[kspec])
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
}
@ -4542,7 +4570,7 @@ namespace VCSnonideal {
iphase = m_phaseID[kspec];
if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG_MODE
if (z[kspec] != m_phasePhi[iphase]) {
if (molNum[kspec] != m_phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
}
@ -4558,7 +4586,7 @@ namespace VCSnonideal {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
} else {
if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
@ -4569,7 +4597,8 @@ namespace VCSnonideal {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
}
} else {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * z[kspec])
m_feSpecies_curr[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];
}
@ -4587,7 +4616,7 @@ namespace VCSnonideal {
iphase = m_phaseID[kspec];
if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG_MODE
if (z[kspec] != m_phasePhi[iphase]) {
if (molNum[kspec] != m_phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
}
@ -4603,7 +4632,7 @@ namespace VCSnonideal {
if (m_SSPhase[kspec]) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec];
} else {
if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
if (tPhMoles_ptr[iph] > 0.0) {
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
@ -4615,7 +4644,7 @@ namespace VCSnonideal {
} else {
st_ptr = m_speciesThermoList[kspec];
m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * z[kspec])
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec];
}
}
@ -4897,25 +4926,28 @@ namespace VCSnonideal {
* vcs_isw(ir, i1, i2);
*/
}
} /* vcs_switch_pos() ********************************************************/
}
/*******************************************************************************/
static void print_space(int num)
{
int j;
for (j = 0; j < num; j++) plogf(" ");
}
/********************************************************************************/
/****************************************************************************
*
* vcs_deltag_Phase():
*
// Calculate deltag of formation for all species in a single phase.
/*
* Calculate deltag of formation for all species in a single
* phase. It is assumed that the fe[] is up to date for all species.
* Howevever, if the phase is currently zereoed out, a subproblem
* is calculated to solve for AC[i] and pseudo-X[i] for that
* phase.
* phase.
*
* @param iphase phase index of the phase to be calculated
* @param doDeleted boolean indicating whether to do deleted species or not
*/
void VCS_SOLVE::vcs_deltag_Phase(int iphase, bool doDeleted) {
void VCS_SOLVE::vcs_deltag_Phase(const int iphase, const bool doDeleted) {
int iph;
int irxn, kspec, kcomp;
double *dtmp_ptr;
@ -4960,7 +4992,7 @@ namespace VCSnonideal {
kspec = m_indexRxnToSpecies[irxn];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
iph = m_phaseID[kspec];
if (iph == iphase ) {
if (iph == iphase) {
if (m_molNumSpecies_old[kspec] > 0.0) zeroedPhase = FALSE;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
@ -5034,10 +5066,10 @@ namespace VCSnonideal {
}
}
}
}
/****************************************************************************/
/****************************************************************************
/*
*
* vcs_birthGuess
*
@ -5111,6 +5143,6 @@ namespace VCSnonideal {
}
return dx;
}
/*****************************************************************/
/*******************************************************************************/
}