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Harry Moffat 2008-05-12 20:03:37 +00:00
parent 9fcced29d0
commit 984c221c21
2 changed files with 58 additions and 84 deletions
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30
Cantera/src/equil/vcs_solve.h
View file

@ -99,7 +99,35 @@ public:
*/
int vcs(VCS_PROB *vprob, int ifunc, int ipr, int ip1, int maxit);
int vcs_solve_TP(int, int, int);
//! Main routine that solves for equilibrium at constant T and P
//! using a variant of the VCS method
/*!
* This is the main routine taht solves for equilibrium at constant T and P
* using a variant of the VCS method. Nonideal phases can be accommodated
* as well.
*
* Any number of single-species phases and multi-species phases
* can be handled by the present version.
*
* Input
* ------------
* @param print_lvl 1 -> Print results to standard output
* 0 -> don't report on anything
*
* @param printDetails 1 -> Print intermediate results.
*
* @param maxit Maximum number of iterations for the algorithm
*
* @return 0 = Equilibrium Achieved
* 1 = Range space error encountered. The element abundance criteria are
* only partially satisfied. Specifically, the first NC= (number of
* components) conditions are satisfied. However, the full NE
* (number of elements) conditions are not satisfied. The equilibrirum
* condition is returned.
* -1 = Maximum number of iterations is exceeded. Convergence was not
* found.
*/
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[],

112
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -74,93 +74,39 @@ namespace VCSnonideal {
}
#endif
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/**************************************************************************
*
* NONIDEAL SYSTEM STOICHIOMETRIC EQUILBRIUM ALGORITHM USING VCS METHOD
* ----------------------------------------------------------------------
*
* Any number of single-species phases and two multi-species phases
* can be handled by the present version (the latter is readily
* modified). Phase 1 is nominally a gas, since alog(P) is added to the
* standard chemical potential data. This can be overridden by
* setting p = 1. Phase 2 is nominally a liquid, or any phase for
* which the standard chemical potential data is independent of P.
* Multi-species phases is deemed to be absent if nt .lt. 1.0E-10.
* If multi-species phase is absent at equilibrium, dgRT value refers
* to 1 - sigma(x(I)), where x(I) are virtual mole fractions at the
* current equilibrium.
* A linear programming routine must be provided for the initial
* estimate of the equilibrium composition
*
* Input
* print_lvl = 1 -> Print results to standard output
* 0 -> don't report on anything
* printDetails = 1 -> Print intermediate results.
* MAXIT -> Maximum number of iterations for the algorithm
*
* Return Value
*
* solveFail = TRUE -> Failure to solve the current problem
* FALSE -> Normal successful return.
*
* Some definitions of variables
*
* NL = Number of species in multiphase non-gaseous phases
* M = Number of species
* NC = Number of components.
* NE = Number of elements
*
* E(J) = Char*2 name for the Jth element in the mechanism
*
* IT = Running count on the number of iterations of the algorithm.
* ITL = Controls whether the FORCER subroutine is called. TRUE means
* that FORCER is not called.
* MajorSpeciesHaveConverged = Indicates convergence amongst
* major species.
* -> Also controls whether a new reaction adjustment is requested.
* IM = IM is true if all noncomponent species are minor or nonexistent
* NRUNS = number of problems to run
* M = Number of species
* NE = Number of elements
* NS1 = number of single-species phases
* NL1 = Number of phase2 species
* IF = Type of chemical potential data: -1 kcal/mol
* 0 MU/RT
* 1 kJ/mol
* IEST = Initial estimate: 0 user estimate
* -1 machine estimate
* For each Species:
* SP = Species name
* BM = formula vector
* SI = Type of phase, 0 single-species
* 1 multi-species gas
* 2 multi-species liquid
* FF = Input standard chemical potential
*
* E(J) = Char*2 name for the Jth element in the mechanism
*
* Return Codes
* ------------------
* 0 = Equilibrium Achieved
* 1 = Range space error encountered. The element abundance criteria are
* only partially satisfied. Specifically, the first NC= (number of
* components) conditions are satisfied. However, the full NE
* (number of elements) conditions are not satisfied. The equilibrirum
* condition is returned.
* -1 = Maximum number of iterations is exceeded. Convergence was not
* found.
*
*************************************************************************/
{
// Main routine that solves for equilibrium at constant T and P
// using a variant of the VCS method
/*
* This is the main routine taht solves for equilibrium at constant T and P
* using a variant of the VCS method. Nonideal phases can be accommodated
* as well.
*
* Any number of single-species phases and multi-species phases
* can be handled by the present version.
*
* Input
* ------------
* @param print_lvl 1 -> Print results to standard output
* 0 -> don't report on anything
*
* @param printDetails 1 -> Print intermediate results.
*
* @param maxit Maximum number of iterations for the algorithm
*
* @return 0 = Equilibrium Achieved
* 1 = Range space error encountered. The element abundance criteria are
* only partially satisfied. Specifically, the first NC= (number of
* components) conditions are satisfied. However, the full NE
* (number of elements) conditions are not satisfied. The equilibrirum
* condition is returned.
* -1 = Maximum number of iterations is exceeded. Convergence was not
* found.
*/
int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit) {
int conv = FALSE, retn = VCS_SUCCESS;
double test, RT;
int j, k, l, solveFail, l1, kspec, irxn, im, forced, iph;
// double *ss, *sm, *sa, *aw, *wx,
double dx, xx, par;
int liqphase = FALSE, numSpecliquid = 0;
int dofast, soldel, ll, it1;