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Fixed a broken interface routine, getStoichVector().

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Added doxygen documentation.
This commit is contained in:
Harry Moffat 2008-01-24 17:00:19 +00:00
parent 49c0498877
commit 4c7f7b6c30
2 changed files with 154 additions and 19 deletions
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14
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -50,8 +50,7 @@ namespace VCSnonideal {
{
}
vcs_MultiPhaseEquil::vcs_MultiPhaseEquil(mix_t* mix, int printLvl,
bool start) :
vcs_MultiPhaseEquil::vcs_MultiPhaseEquil(mix_t* mix, int printLvl) :
m_vprob(0),
m_mix(0),
m_printLvl(printLvl),
@ -1621,20 +1620,23 @@ namespace VCSnonideal {
// This routine hasn't been checked yet
void vcs_MultiPhaseEquil::getStoichVector(index_t rxn, Cantera::vector_fp& nu) {
int k;
int nsp = m_vsolvePtr->m_numSpeciesTot;
nu.resize(nsp, 0.0);
for (int i = 0; i < nsp; i++) {
nu[i] = 0.0;
}
int nc = numComponents();
// scMatrix [nrxn][ncomp]
const DoubleStarStar &scMatrix = m_vsolvePtr->sc;
const std::vector<int> indSpecies = m_vsolvePtr->ind;
if ((int) rxn > nsp - nc) return;
for (k = 0; k < nsp; k++) {
int j = indSpecies[k];
nu[j] = scMatrix[rxn][k];
int j = indSpecies[rxn + nc];
nu[j] = 1.0;
for (int kc = 0; kc < nc; kc++) {
j = indSpecies[kc];
nu[j] = scMatrix[rxn][kc];
}
}
int vcs_MultiPhaseEquil::numComponents() const {

159
Cantera/src/equil/vcs_MultiPhaseEquil.h
View file

@ -213,6 +213,12 @@ namespace VCSnonideal {
/*!
* Class MultiPhaseEquil is designed to be used to set a mixture
* containing one or more phases to a state of chemical equilibrium.
*
* Note, as currently constructed, the underlying ThermoPhase
* objects are shared between the MultiPhase object and this
* object. Therefore, mix is not a const argument, and the
* return parameters are contained in underlying ThermoPhase
* objects.
*
* @ingroup equilfunctions
*/
@ -232,7 +238,28 @@ namespace VCSnonideal {
vcs_MultiPhaseEquil();
vcs_MultiPhaseEquil(mix_t* mix, int printLvl, bool start=true);
//! Constructor for the multiphase equilibrium solver
/*!
* This constructor will initialize the object with a MultiPhase
* object, setting up the internal equilibration problem.
* Note, as currently constructed, the underlying ThermoPhase
* objects are shared between the MultiPhase object and this
* object. Therefore, mix is not a const argument, and the
* return parameters are contained in underlying ThermoPhase
* objects.
*
* @param mix Object containing the MultiPhase object
* @param printLvl Determines the amount of printing to stdout
* that occurs for each call:
* - 0 No printing
* - 1 Only printing to the .csv file
* - 2 print the soln only
* - 3 Print the setup and then the soln only
* - 4 Print a table for each iteration
* - 5 Print more than a table for each iteration
*
*/
vcs_MultiPhaseEquil(mix_t* mix, int printLvl);
//! Destructor for the class
virtual ~vcs_MultiPhaseEquil();
@ -245,14 +272,20 @@ namespace VCSnonideal {
*/
int component(int m) const ;
//! Get the stoichiometric reaction matrix for a single reaction index
//! Get the stoichiometric reaction coefficients for a single
//! reaction index
/*!
* This returns a stoichiometric reaction matrix for a single
* formation reaction for a noncomponent species.
*
* This returns a stoichiometric reaction vector for a single
* formation reaction for a noncomponent species. There are
* (nSpecies() - nComponents) formation reactions. Each
* formation reaction will have a value of 1.0 for the species
* that is being formed, and the other non-zero coefficients will
* all involve the components of the mixture.
*
* @param rxn Reaction number.
* @param nu Vector of coefficients for the formation reaction.
* Length is equal to the number of species in
* the MultiPhase object.
*/
void getStoichVector(index_t rxn, Cantera::vector_fp& nu);
@ -311,10 +344,28 @@ namespace VCSnonideal {
int maxsteps = 1000, int loglevel=-99);
//! Equilibrate the solution using the current element abundances
//! storred in the MultiPhase object using constant H and P
//! storred in the MultiPhase object using either constant H and P
//! or constant U and P.
/*!
* Use the vcs algorithm to equilibrate the current multiphase
* mixture.
* mixture. The pressure of the calculation is taken from
* the current pressure storred with the MultiPhase object.
*
* @param Htarget Value of the total mixture enthalpy or total
* internal energy that will be
* kept constant. Note, this is and must be an extensive
* quantity. units = Joules
*
* @param XY Integer flag indicating what is held constant.
* Must be either HP or UP.
*
* @param Tlow Lower limit of the temperature. It's an
* error condition if the temperature falls
* below Tlow.
*
* @param Thigh Upper limit of the temperature. It's an
* error condition if the temperature goes
* higher than Thigh.
*
* @param estimateEquil Boolean indicating whether the solver
* should estimate its own initial condition.
@ -325,26 +376,108 @@ namespace VCSnonideal {
* @param printLvl Determines the amount of printing that
* gets sent to stdout from the vcs package
* (Note, you may have to compile with debug
* flags to get some printing).
* flags to get some printing). See main
* constructor call for meaning of the levels.
*
* @param err Internal error level
*
* @param maxsteps max steps allowed.
* @param loglevel for
*
* @param loglevel Determines the amount of printing to the HTML
* output file.
*/
int equilibrate_HP(doublereal Htarget, int XY, double Tlow, double Thigh,
bool estimateEquil = false,
int printLvl = 0, doublereal err = 1.0E-6,
int maxsteps = 1000, int loglevel=-99);
//! Equilibrate the solution using the current element abundances
//! storred in the MultiPhase object using constant S and P.
/*!
* Use the vcs algorithm to equilibrate the current multiphase
* mixture. The pressure of the calculation is taken from
* the current pressure storred with the MultiPhase object.
*
* @param Starget Value of the total mixture entropy
* that will be
* kept constant. Note, this is and must be an extensive
* quantity. units = Joules/K
*
*
* @param Tlow Lower limit of the temperature. It's an
* error condition if the temperature falls
* below Tlow.
*
* @param Thigh Upper limit of the temperature. It's an
* error condition if the temperature goes
* higher than Thigh.
*
* @param estimateEquil Boolean indicating whether the solver
* should estimate its own initial condition.
* If false, the initial mole fraction vector
* in the %ThermoPhase object is used as the
* initial condition.
*
* @param printLvl Determines the amount of printing that
* gets sent to stdout from the vcs package
* (Note, you may have to compile with debug
* flags to get some printing). See main
* constructor call for meaning of the levels.
*
* @param err Internal error level
*
* @param maxsteps max steps allowed.
*
* @param loglevel Determines the amount of printing to the HTML
* output file.
*/
int equilibrate_SP(doublereal Starget, double Tlow, double Thigh,
bool estimateEquil = false,
int printLvl = 0, doublereal err = 1.0E-6,
int maxsteps = 1000, int loglevel=-99);
//! Equilibrate the solution using the current element abundances
//! storred in the MultiPhase object using constant V and constant
//! T, H, U, or S.
/*!
* Use the vcs algorithm to equilibrate the current multiphase
* mixture. The pressure of the calculation is taken from
* the current pressure storred with the MultiPhase object.
*
*
* @param XY Integer flag indicating what is held constant.
* Must be either TV, HV, UV, or SV.
*
* @param xtarget Value of the total thermodynamic parameter to
* be held constant in addition to V.
* Note, except for T, this must be an extensive
* quantity. units = Joules/K or Joules
*
*
* @param estimateEquil Boolean indicating whether the solver
* should estimate its own initial condition.
* If false, the initial mole fraction vector
* in the %ThermoPhase object is used as the
* initial condition.
*
* @param printLvl Determines the amount of printing that
* gets sent to stdout from the vcs package
* (Note, you may have to compile with debug
* flags to get some printing). See main
* constructor call for meaning of the levels.
*
* @param err Internal error level
*
* @param maxsteps max steps allowed.
*
* @param loglevel Determines the amount of printing to the HTML
* output file.
*/
int equilibrate_TV(int XY, doublereal xtarget,
bool estimateEquil,
int printLvl, doublereal err,
int maxsteps, int loglevel);
bool estimateEquil = false,
int printLvl = 0, doublereal err = 1.0E-6,
int maxsteps = 1000, int loglevel = -99);
//! Report the equilibrium answer in a comma separated table format
/*!