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Incremental update. Help to flesh out the vcs_MultiPhaseEquil object.

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This commit is contained in:
Harry Moffat 2008-01-21 16:50:55 +00:00
parent d63ad80500
commit 62d20e5c5c
4 changed files with 137 additions and 21 deletions
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30
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1619,7 +1619,35 @@ namespace VCSnonideal {
return VCS_SUCCESS;
}
// This routine hasn't been checked yet
void vcs_MultiPhaseEquil::getStoichVector(index_t rxn, Cantera::vector_fp& nu) {
index_t k;
nu.resize(m_nsp, 0.0);
int nc = numComponents();
const DoubleStarStar &scMatrix = m_vsolvePtr->sc;
const std::vector<int> indSpecies = m_vsolvePtr->ind;
if (rxn > m_nsp - nc) return;
for (k = 0; k < m_nsp; k++) {
int j = indSpecies[j];
nu[j] = scMatrix[rxn][k];
}
}
int vcs_MultiPhaseEquil::numComponents() const {
int nc = -1;
if (m_vsolvePtr) {
nc = m_vsolvePtr->m_numComponents;
}
return nc;
}
int vcs_MultiPhaseEquil::numElemConstraints() const {
int nec = -1;
if (m_vsolvePtr) {
nec = m_vsolvePtr->m_numElemConstraints;
}
return nec;
}
}

124
Cantera/src/equil/vcs_MultiPhaseEquil.h
View file

@ -185,8 +185,26 @@ namespace VCSnonideal {
class VCS_PROB;
class VCS_SOLVE;
int vcs_Cantera_to_vprob(Cantera::MultiPhase *mphase, VCSnonideal::VCS_PROB *vprob);
//! Translate a MultiPhase object into a VCS_PROB problem definition object
/*!
* @param mphase MultiPhase object that is the source for all of the information
* @param vprob VCS_PROB problem definition that gets all of the information
*
* Note, both objects share the underlying Thermophase objects. So, neither
* can be const objects.
*/
int vcs_Cantera_to_vprob(Cantera::MultiPhase *mphase,
VCSnonideal::VCS_PROB *vprob);
//! Translate a MultiPhase information into a VCS_PROB problem definition object
/*!
* This version updates the problem statement information only. All species and
* phase definitions remain the same.
*
* @param mphase MultiPhase object that is the source for all of the information
* @param vprob VCS_PROB problem definition that gets all of the information
*
*/
int vcs_Cantera_update_vprob(Cantera::MultiPhase *mphase,
VCSnonideal::VCS_PROB *vprob);
@ -202,13 +220,21 @@ namespace VCSnonideal {
public:
//! Shorthand for the MultiPhase mixture object used by Cantera
//! to store information about multiple phases
typedef Cantera::MultiPhase mix_t;
typedef size_t index_t;
typedef Cantera::DenseMatrix matrix_t;
typedef Cantera::MultiPhase mix_t;
//! Typedef for an index variable
typedef size_t index_t;
//! Typedef for a dense 2d matrix.
typedef Cantera::DenseMatrix matrix_t;
//! Default empty constructor
vcs_MultiPhaseEquil();
vcs_MultiPhaseEquil(mix_t* mix, int printLvl, bool start=true);
//! Destructor for the class
virtual ~vcs_MultiPhaseEquil();
int constituent(index_t m) {
@ -216,16 +242,15 @@ namespace VCSnonideal {
else return -1;
}
void getStoichVector(index_t rxn, Cantera::vector_fp& nu) {
index_t k;
nu.resize(m_nsp, 0.0);
if (rxn > m_nsp - m_nel) return;
for (k = 0; k < m_nsp; k++) {
nu[m_order[k]] = m_N(k, rxn);
}
}
//! Get the stoichiometric matrix for a single reaction index
/*!
* This returns a stoichiometric reaction matrix for a single
* formation reaction.
*/
void getStoichVector(index_t rxn, Cantera::vector_fp& nu);
int iterations() { return m_iter; }
//! return the number of iterations
int iterations() const { return m_iter; }
//! Equilibrate the solution using the current element abundances
//! storred in the MultiPhase object
@ -314,9 +339,35 @@ namespace VCSnonideal {
int printLvl, doublereal err,
int maxsteps, int loglevel);
//! Report the equilibrium answer in a comma separated table format
/*!
* This routine is used for in the test suite.
*
* @param reportFile Base name of the file to get the report.
* File name is incremented by 1 for each report.
*/
void reportCSV(const std::string &reportFile);
//! reports the number of components in the equilibration problem
/*!
* @return returns the number of components. If an equilibrium
* problem hasn't been solved yet, it returns -1.
*/
int numComponents() const;
//! Reports the number of element contraints in the equilibration problem
/*!
* @return returns the number of element constraints. If an equilibrium
* problem hasn't been solved yet, it returns -1.
*/
int numElemConstraints() const;
index_t componentIndex(index_t n) { return m_species[m_order[n]]; }
//index_t componentIndex(index_t n) { return m_species[m_order[n]]; }
friend int vcs_Cantera_to_vprob(Cantera::MultiPhase *mphase,
VCSnonideal::VCS_PROB *vprob);
friend int vcs_Cantera_update_vprob(Cantera::MultiPhase *mphase,
VCSnonideal::VCS_PROB *vprob);
protected:
@ -338,26 +389,63 @@ namespace VCSnonideal {
*/
Cantera::vector_int m_order;
//! Object which contains the problem statement
/*!
* The problem statement may contain some subtleties. For example,
* the element constraints may be different than just an element
* conservation contraint equations.
* There may be kinetically frozen degrees of freedom.
* There may be multiple electrolyte phases with zero charge constraints.
* All of these make the problem statement different than the
* simple element conservation statement.
*/
VCSnonideal::VCS_PROB *m_vprob;
//! Pointer to the MultiPhase mixture that will be equilibrated.
/*!
* Solutions will be returned in this variable.
* Equilibrium solutions will be returned via this variable.
*/
mix_t *m_mix;
//! Print level from the VCSnonlinear package
/*!
* (Note, you may have to compile with debug
* flags to get some printing).
*
* - 0 No IO from the routine whatsoever
* - 1 file IO from reportCSV() carried out.
* One line print statements from equilibrate_XY() functions
* - 2 Problem statement information from vcs_Cantera_update_vprob()
* - Final state of the system from vcs_solve_TP()
* - 3 Several more setup tables
* - Problem initialization routine
* - 4 One table for each iteration within vcs_solve_Tp()
* - 5 Multiple tables for each iteration within vcs_solve_TP()
* - full discussion of decisions made for each variable.
*/
int m_printLvl;
//! Stoichiometric matrix
/*!
*
*/
matrix_t m_N;
int m_iter;
// Vector of indices for species that are included in the
// calculation. This is used to exclude pure-phase species
// with invalid thermo data
//! Vector of indices for species that are included in the
//! calculation.
/*!
* This is used to exclude pure-phase species
* with invalid thermo data
*/
Cantera::vector_int m_species;
//! Pointer to the object that does all of the equilibration work.
/*!
* VCS_SOLVE will have different ordering for species and element constraints
* than this object or the VCS_PROB object.
* This object owns the pointer.
*/
VCSnonideal::VCS_SOLVE *m_vsolvePtr;

2
Cantera/src/equil/vcs_prob.h
View file

@ -57,7 +57,7 @@ namespace VCSnonideal {
//! Number of element contraints in the equilibrium problem
int ne;
//! Number of element constrints used to malloc data structures
//! Number of element constraints used to malloc data structures
//! involving elements
int NE0;

2
Cantera/src/equil/vcs_solve.h
View file

@ -377,7 +377,7 @@ public:
*/
DoubleStarStar FormulaMatrix;
//! Stoichiometric coefficient matrix for for the reaction mechanism
//! Stoichiometric coefficient matrix for the reaction mechanism
//! expressed in Reduced Canonical Form.
/*!
* This is the stoichiometric coefficient matrix for the