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Just a documentation and formatting update

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This commit is contained in:
Harry Moffat 2008-05-20 18:56:54 +00:00
parent 884d2fc084
commit c802622c91
2 changed files with 71 additions and 36 deletions
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49
Cantera/src/equil/vcs_solve.h
View file

@ -289,7 +289,28 @@ public:
*/
void vcs_updateVP(const int vcsState);
int vcs_RxnStepSizes(void);
//! Calculates formation reaction step sizes.
/*!
* This is equation 6.4-16, p. 143 in Smith and Missen.
*
* Output
* -------
* m_deltaMolNumSpecies(irxn) : reaction adjustments, where irxn refers
* to the irxn'th species
* formation reaction. This adjustment is for species
* irxn + M, where M is the number of components.
*
* Special branching occurs sometimes. This causes the component basis
* to be reevaluated
*
* @return Returns an int representing the status of the step
* - 0 : normal return
* - 1 : A single species phase species has been zeroed out
* in this routine. The species is a noncomponent
* - 2 : Same as one but, the zeroed species is a component.
*/
int vcs_RxnStepSizes();
//! Calculates the total number of moles of species in all phases.
/*!
@ -765,9 +786,29 @@ private:
, char *ANOTE
#endif
);
//! This routine optimizes the minimization of the total gibbs free
//! energy by making sure the slope of the following functional stays
//! negative:
/*!
* The slope of the following functional is equivalent to the slope of the total
* Gibbs free energy of the system:
*
* d_Gibbs/ds = sum_k( m_deltaGRxn * m_deltaMolNumSpecies[k] )
*
* along the current direction m_deltaMolNumSpecies[], by choosing a value, al: (0<al<1)
* such that the a parabola approximation to Gibbs(al) fit to the
* end points al = 0 and al = 1 is minimizied.
* s1 = slope of Gibbs function at al = 0, which is the previous
* solution = d(Gibbs)/d(al).
* s2 = slope of Gibbs function at al = 1, which is the current
* solution = d(Gibbs)/d(al).
* Only if there has been an inflection point (i.e., s1 < 0 and s2 > 0),
* does this code section kick in. It finds the point on the parabola
* where the slope is equal to zero.
*
*/
int vcs_globStepDamp();
int force(int iti);
int globStepDamp(int iti);
void vcs_switch2D(double * const * const Jac, int k1, int k2);
//! Calculate the norm of a deltaGibbs free energy vector
@ -1125,7 +1166,7 @@ public:
* 3: Pa
* Units being changed to Pa
*/
double m_pressurePA;
double m_pressurePA;
//! Total kmoles of inert to add to each phase
/*!

58
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -587,12 +587,6 @@ namespace VCSnonideal {
sprintf(ANOTE, "Species stays zeroed even though dg neg:DG = %11.4E, ds zeroed ",
m_deltaGRxn_new[irxn]);
}
//if (m_debug_print_lvl >= 2) {
//plogf(" --- "); plogf("%-12s", m_speciesName[kspec]);
//plogf("%3d%11.4E%11.4E%11.4E | %s\n",
// m_rxnStatus[irxn], w[kspec], wt[kspec],
// ds[kspec], ANOTE);
//}
#endif
} else {
for (int j = 0; j < m_numElemConstraints; ++j) {
@ -1126,7 +1120,7 @@ namespace VCSnonideal {
plogendl();
}
forced = globStepDamp(iti);
forced = vcs_globStepDamp();
/*
* Print out the changes to the solution that FORCER produced
@ -1145,7 +1139,8 @@ namespace VCSnonideal {
irxn = kspec - m_numComponents;
plogf(" --- %-12.12s", m_speciesName[kspec].c_str());
plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", m_rxnStatus[irxn],
m_molNumSpecies_old[kspec], m_molNumSpecies_old[kspec]+m_deltaMolNumSpecies[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]);
}
@ -2697,13 +2692,11 @@ namespace VCSnonideal {
}
/***********************************************************************************/
/* globalStepDamp
*
* Convergence Forcer:
*
* This routine optimizes the minimization of the total gibbs free
* energy by making sure the slope of the following functional stays
* negative:
// This routine optimizes the minimization of the total gibbs free
// energy by making sure the slope of the Gibbs free energy stays negative
/*
* The slope of the following functional is equivalent to the slope of the total
* Gibbs free energy of the system:
*
* d_Gibbs/ds = sum_k( m_deltaGRxn * m_deltaMolNumSpecies[k] )
*
@ -2719,7 +2712,7 @@ namespace VCSnonideal {
* where the slope is equal to zero.
*
*/
int VCS_SOLVE::globStepDamp(int iti) {
int VCS_SOLVE::vcs_globStepDamp() {
double s1, s2, al;
int irxn, kspec, iph;
double *dptr = VCS_DATA_PTR(m_deltaGRxn_new);
@ -2809,7 +2802,8 @@ namespace VCSnonideal {
dptr = VCS_DATA_PTR(m_molNumSpecies_new);
for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + al * m_deltaMolNumSpecies[kspec];
m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] +
al * m_deltaMolNumSpecies[kspec];
}
for (iph = 0; iph < m_numPhases; iph++) {
m_tPhaseMoles_new[iph] = m_tPhaseMoles_old[iph] + al * m_deltaPhaseMoles[iph];
@ -2828,13 +2822,12 @@ namespace VCSnonideal {
* only step is being carried out, then we don't need to
* update the minor noncomponents.
*/
// vcs_dfe(dptr, VCS_STATECALC_NEW, iti, 0, m_numSpeciesRdc);
vcs_dfe(dptr, VCS_STATECALC_NEW, 0, 0, m_numSpeciesRdc);
/*
* Evaluate DeltaG for all components if ITI=0, and for
* major components only if ITI NE 0
*/
// vcs_deltag(iti, false);
vcs_deltag(0, false);
dptr = VCS_DATA_PTR(m_deltaGRxn_new);
@ -2853,26 +2846,27 @@ namespace VCSnonideal {
#endif
return TRUE;
}
/****************************************************************************************/
// Calculates formation reaction step sizes.
/*
* vcs_RxnStepSizes():
*
* Calculates formation reaction step sizes.
* This is equation 6.4-16, p. 143 in Smith and Missen.
* This is equation 6.4-16, p. 143 in Smith and Missen.
*
* Output
* -------
* m_deltaMolNumSpecies(I) : reaction adjustments, where I refers to the Ith species
* formation reaction. This is adjustment is for species
* i + M, where M is the number of components.
* m_deltaMolNumSpecies(irxn) : reaction adjustments, where irxn refers
* to the irxn'th species
* formation reaction. This adjustment is for species
* irxn + M, where M is the number of components.
*
* Special branching occurs sometimes. This causes the component basis
* to be reevaluated
* return = 0 : normal return
* 1 : A single species phase species has been zeroed out
* in this routine. The species is a noncomponent
* 2 : Same as one but, the zeroed species is a component.
*
* @return Returns an int representing the status of the step
* - 0 : normal return
* - 1 : A single species phase species has been zeroed out
* in this routine. The species is a noncomponent
* - 2 : Same as one but, the zeroed species is a component.
*/
int VCS_SOLVE::vcs_RxnStepSizes() {
int j, irxn, kspec, soldel = 0, iph;