Documentation changes only
This commit is contained in:
Harry Moffat
parent
c802622c91
commit
7dae72e17a
2 changed files with 153 additions and 52 deletions
|
|
@ -130,8 +130,79 @@ public:
|
|||
int vcs_solve_TP(int print_lvl, int printDetails, int maxit);
|
||||
|
||||
void vcs_reinsert_deleted(int kspec);
|
||||
int vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
|
||||
double ss[], double test, int *usedZeroedSpecies);
|
||||
|
||||
//! Choose the optimum species basis for the calculations
|
||||
/*!
|
||||
* Choose the optimum component species basis for the calculations.
|
||||
* This is done by choosing the species with the largest mole fraction
|
||||
* not currently a linear combination of the previous components.
|
||||
* Then, calculate the stoichiometric coefficient matrix for that
|
||||
* basis.
|
||||
*
|
||||
* Rearranges the solution data to put the component data at the
|
||||
* front of the species list.
|
||||
*
|
||||
* Then, calculates m_stoichCoeffRxnMatrix[irxn][jcomp] the formation reactions
|
||||
* for all noncomponent species in the mechanism.
|
||||
* Also calculates DNG(I) and DNL(I), the net mole change for each
|
||||
* formation reaction.
|
||||
* Also, initializes IR(I) to the default state.
|
||||
*
|
||||
* Input
|
||||
* ---------
|
||||
* @param doJustCompoents If true, the m_stoichCoeffRxnMatrix[][] and
|
||||
* m_deltaMolNumPhase[] are not calculated.
|
||||
*
|
||||
* @param aw Vector of mole fractions which will be used to construct an
|
||||
* optimal basis from.
|
||||
*
|
||||
* @param sa Gramm-Schmidt orthog work space (nc in length) sa[j]
|
||||
* @param ss Gramm-Schmidt orthog work space (nc in length) ss[j]
|
||||
* @param sm QR matrix work space (nc*ne in length) sm[i+j*ne]
|
||||
* @param test This is a small negative number dependent upon whether
|
||||
* an estimate is supplied or not.
|
||||
*
|
||||
* Output
|
||||
* ---------
|
||||
* @param usedZeroedSpecies = If true, then a species with a zero concentration
|
||||
* was used as a component. The problem may be
|
||||
* converged. Or, the problem may have a range space
|
||||
* error and may not have a proper solution.
|
||||
*
|
||||
* Internal Variables calculated by this routine:
|
||||
* -----------------------------------------------
|
||||
*
|
||||
* m_numComponents
|
||||
* Number of component species
|
||||
*
|
||||
* component species
|
||||
* This routine calculates the m_numComponent species. It switches
|
||||
* their positions in the species vector so that they occupy
|
||||
* the first m_numComponent spots in the species vector.
|
||||
*
|
||||
* m_stoichCoeffRxnMatrix[irxn][jcomp]
|
||||
* Stoichiometric coefficient matrix for the reaction mechanism
|
||||
* expressed in Reduced Canonical Form.
|
||||
* j refers to the component number, and irxn
|
||||
* refers to the irxn_th non-component species.
|
||||
*
|
||||
* m_deltaMolNumPhase[irxn]
|
||||
* Change in the number of total number of moles of species in all phases
|
||||
* due to the noncomponent formation reaction, irxn.
|
||||
*
|
||||
* m_deltaMolNumPhase[irxn][iphase]
|
||||
* Change in the number of moles in phase, iphase, due to the
|
||||
* noncomponent formation reaction, irxn.
|
||||
*
|
||||
* m_phaseParticipation[irxn]
|
||||
* This is 1 if the phase, iphase, participates in the
|
||||
* formation reaction, irxn, and zero otherwise.
|
||||
*
|
||||
* @return Returns VCS_SUCCESS if everything went ok. Returns something else if
|
||||
* there is a problem.
|
||||
*/
|
||||
int vcs_basopt(const int doJustComponents, double aw[], double sa[], double sm[],
|
||||
double ss[], double test, int * const usedZeroedSpecies);
|
||||
|
||||
//! Choose a species for the next component
|
||||
/*!
|
||||
|
|
@ -153,7 +224,6 @@ public:
|
|||
double * const ac, double * const mu_i,
|
||||
bool do_deleted = false);
|
||||
|
||||
|
||||
//! Calculalte the dimensionless chemical potentials of all species or
|
||||
//! of certain groups of species, at a fixed temperature and pressure.
|
||||
/*!
|
||||
|
|
|
|||
|
|
@ -3361,49 +3361,78 @@ namespace VCSnonideal {
|
|||
}
|
||||
/*****************************************************************************/
|
||||
|
||||
int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
|
||||
double ss[], double test, int *usedZeroedSpecies)
|
||||
|
||||
/**************************************************************************
|
||||
* Choose the optimum basis for the calculations. This is done by
|
||||
* choosing the species with the largest mole fraction
|
||||
* not currently a linear combination of the previous components.
|
||||
* Then, calculate the stoichiometric coefficient matrix for that
|
||||
* basis.
|
||||
*
|
||||
* Calculates the identity of the component species in the mechanism.
|
||||
* Rearranges the solution data to put the component data at the
|
||||
* front of the species list.
|
||||
*
|
||||
* Then, calculates M_STOICHCOEFFRXNMATRIX(J,I) the formation reactions for all noncomponent
|
||||
*
|
||||
* species in the mechanism.
|
||||
* Also calculates DNG(I) and DNL(I), the net mole change for each
|
||||
* formation reaction.
|
||||
* Also, initializes IR(I) to the default state.
|
||||
*
|
||||
* Input
|
||||
* ---------
|
||||
* IFIRST = If true, the M_STOICHCOEFFRXNMATRIX, DNG, and DNL are not calculated.
|
||||
* TEST = This is a small negative number dependent upon whether
|
||||
* an estimate is supplied or not.
|
||||
* W(I) = Mole fractions which will be used to construct an
|
||||
* optimal basis from.
|
||||
*
|
||||
* Output
|
||||
* ---------
|
||||
* usedZeroedSpecies = If true, then a species with a zero concentration
|
||||
* was used as a component. The problem may be
|
||||
* converged.
|
||||
*
|
||||
* Other Variables
|
||||
* aw[i] = Mole fraction work space (# species in length)
|
||||
* sa[j] = Gramm-Schmidt orthog work space (nc in length)
|
||||
* ss[j] = Gramm-Schmidt orthog work space (nc in length)
|
||||
* sm[i+j*ne] = QR matrix work space (nc*ne in length)
|
||||
*
|
||||
*************************************************************************/
|
||||
{
|
||||
// Choose the optimum species basis for the calculations
|
||||
/*
|
||||
* Choose the optimum component species basis for the calculations.
|
||||
* This is done by choosing the species with the largest mole fraction
|
||||
* not currently a linear combination of the previous components.
|
||||
* Then, calculate the stoichiometric coefficient matrix for that
|
||||
* basis.
|
||||
*
|
||||
* Rearranges the solution data to put the component data at the
|
||||
* front of the species list.
|
||||
*
|
||||
* Then, calculates M_STOICHCOEFFRXNMATRIX(J,I) the formation reactions
|
||||
* for all noncomponent species in the mechanism.
|
||||
* Also calculates DNG(I) and DNL(I), the net mole change for each
|
||||
* formation reaction.
|
||||
* Also, initializes IR(I) to the default state.
|
||||
*
|
||||
* Input
|
||||
* ---------
|
||||
* @param doJustCompoents If true, the m_stoichCoeffRxnMatrix[][] and
|
||||
* m_deltaMolNumPhase[] are not calculated.
|
||||
*
|
||||
* @param aw Vector of mole fractions which will be used to construct an
|
||||
* optimal basis from.
|
||||
*
|
||||
* @param sa Gramm-Schmidt orthog work space (nc in length) sa[j]
|
||||
* @param ss Gramm-Schmidt orthog work space (nc in length) ss[j]
|
||||
* @param sm QR matrix work space (nc*ne in length) sm[i+j*ne]
|
||||
* @param test This is a small negative number dependent upon whether
|
||||
* an estimate is supplied or not.
|
||||
*
|
||||
* Output
|
||||
* ---------
|
||||
* @param usedZeroedSpecies = If true, then a species with a zero concentration
|
||||
* was used as a component. The problem may be
|
||||
* converged. Or, the problem may have a range space
|
||||
* error and may not have a proper solution.
|
||||
*
|
||||
* Internal Variables calculated by this routine:
|
||||
* -----------------------------------------------
|
||||
*
|
||||
* m_numComponents
|
||||
* Number of component species
|
||||
*
|
||||
* component species
|
||||
* This routine calculates the m_numComponent species. It switches
|
||||
* their positions in the species vector so that they occupy
|
||||
* the first m_numComponent spots in the species vector.
|
||||
*
|
||||
* m_stoichCoeffRxnMatrix[irxn][jcomp]
|
||||
* Stoichiometric coefficient matrix for the reaction mechanism
|
||||
* expressed in Reduced Canonical Form.
|
||||
* j refers to the component number, and irxn
|
||||
* refers to the irxn_th non-component species.
|
||||
*
|
||||
* m_deltaMolNumPhase[irxn]
|
||||
* Change in the number of total number of moles of species in all phases
|
||||
* due to the noncomponent formation reaction, irxn.
|
||||
*
|
||||
* m_deltaMolNumPhase[irxn][iphase]
|
||||
* Change in the number of moles in phase, iphase, due to the
|
||||
* noncomponent formation reaction, irxn.
|
||||
*
|
||||
* m_phaseParticipation[irxn]
|
||||
* This is 1 if the phase, iphase, participates in the
|
||||
* formation reaction, irxn, and zero otherwise.
|
||||
*
|
||||
* @return Returns VCS_SUCCESS if everything went ok. Returns
|
||||
* VCS_FAILED_CONVERGENCE if there is a problem.
|
||||
*/
|
||||
int VCS_SOLVE::vcs_basopt(const int doJustComponents, double aw[], double sa[], double sm[],
|
||||
double ss[], double test, int * const usedZeroedSpecies) {
|
||||
int j, k, l, i, jl, ml, jr, lindep, irxn, kspec;
|
||||
int ncTrial;
|
||||
int juse = -1;
|
||||
|
|
@ -3414,7 +3443,7 @@ namespace VCSnonideal {
|
|||
if (m_debug_print_lvl >= 2) {
|
||||
plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n");
|
||||
plogf(" --- Subroutine BASOPT called to ");
|
||||
if (ifirst) plogf("calculate the number of components\n");
|
||||
if (doJustComponents) plogf("calculate the number of components\n");
|
||||
else plogf("reevaluate the components\n");
|
||||
if (m_debug_print_lvl >= 2) {
|
||||
plogf("\n");
|
||||
|
|
@ -3482,7 +3511,6 @@ namespace VCSnonideal {
|
|||
* The first search criteria is always the largest positive
|
||||
* magnitude of the mole number.
|
||||
*/
|
||||
// k = vcs_optMax(aw, VCS_DATA_PTR(m_spSize), jr, m_numSpeciesTot);
|
||||
k = vcs_basisOptMax(aw, jr, m_numSpeciesTot);
|
||||
|
||||
/*
|
||||
|
|
@ -3669,7 +3697,8 @@ namespace VCSnonideal {
|
|||
#ifdef DEBUG_MODE
|
||||
if (m_debug_print_lvl >= 2) {
|
||||
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) 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
|
||||
|
|
@ -3694,7 +3723,7 @@ namespace VCSnonideal {
|
|||
*/
|
||||
} while (jr < (ncTrial-1));
|
||||
|
||||
if (ifirst) goto L_CLEANUP;
|
||||
if (doJustComponents) goto L_CLEANUP;
|
||||
/* ****************************************************** */
|
||||
/* **** EVALUATE THE STOICHIOMETRY ********************** */
|
||||
/* ****************************************************** */
|
||||
|
|
@ -3716,7 +3745,8 @@ namespace VCSnonideal {
|
|||
* Then, the first row in sm[], below will be indentically
|
||||
* zero. bleh.
|
||||
* What needs to be done is to perform a rearrangement
|
||||
* of the ELEMENTS -> i.e. rearrange, m_formulaMatrix, sp, and m_elemAbundancesGoal, such
|
||||
* of the ELEMENTS -> i.e. rearrange, m_formulaMatrix, sp,
|
||||
* and m_elemAbundancesGoal, such
|
||||
* that the first nc elements form in combination with the
|
||||
* nc components create an invertible sm[]. not a small
|
||||
* project, but very doable.
|
||||
|
|
@ -3888,7 +3918,8 @@ namespace VCSnonideal {
|
|||
m_VCount->Time_basopt += tsecond;
|
||||
(m_VCount->Basis_Opts)++;
|
||||
return VCS_SUCCESS;
|
||||
} /* vcs_basopt() ************************************************************/
|
||||
}
|
||||
/***************************************************************************************/
|
||||
|
||||
|
||||
int
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue