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Organized the routines into sections.

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Added a bunch of routines that report the change in thermo quantities
due to reactions.
This commit is contained in:
Harry Moffat 2003-08-02 00:27:22 +00:00
parent 8b2fd2e3a8
commit 7386e8ae07
1 changed files with 193 additions and 62 deletions
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255
Cantera/src/Kinetics.h
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@ -34,6 +34,11 @@ namespace Cantera {
// typedefs
typedef ThermoPhase thermo_t;
/**
* @name Constructors and General Information about Mechanism
*/
//@{
/// Constructors.
Kinetics() : m_ii(0), m_thermo(0), m_index(-1), m_surfphase(-1) {}
@ -57,17 +62,31 @@ namespace Cantera {
int index(){ return m_index; }
void setIndex(int index) { m_index = index; }
//XML_Node& xml() { return *m_xml; }
/// Identifies subclass.
virtual int type() { return 0; }
/**
* Return the number of phases defined within the kinetics
* object.
*/
int nPhases() const { return m_thermo.size(); }
/**
* Returns the starting index of the species in the nth phase
* associated with the reaction mechanism
*
* @param n Return the index of first species in the nth phase
* associated with the reaction mechanism.
*/
int start(int n) { return m_start[n]; }
/// Number of reactions
/// Number of reactions in the reaction mechanism
int nReactions() const {return m_ii;}
/// Number of species
/**
* Returns the total number of species in all phases
* participating in the kinetics mechanism
*/
int nTotalSpecies() const {
int n=0, np;
np = nPhases();
@ -77,46 +96,8 @@ namespace Cantera {
int surfacePhaseIndex() { return m_surfphase; }
/**
* Stoichiometric coefficient of species k as a reactant in
* reaction i.
*/
virtual doublereal reactantStoichCoeff(int k, int i) const {
err("reactantStoichCoeff");
return -1.0;
}
/**
* Stoichiometric coefficient of species k as a product in
* reaction i.
*/
virtual doublereal productStoichCoeff(int k, int i) const {
err("productStoichCoeff");
return -1.0;
}
/**
* Returns a read-only reference to the vector of reactant
* index numbers for reaction i.
*/
virtual const vector_int& reactants(int i) const {
return m_reactants[i];
}
virtual const vector_int& products(int i) const {
return m_products[i];
}
/**
* Flag specifying the type of reaction. The legal values and
* their meaning are specific to the particular kinetics
* manager.
*/
virtual int reactionType(int i) const {
err("reactionType");
return -1;
}
//@}
/**
* @name Reaction Rates Of Progress
*/
@ -152,12 +133,95 @@ namespace Cantera {
err("getNetRatesOfProgress");
}
/**
* True if reaction i has been declared to be reversible. If
* isReversible(i) is false, then the reverse rate of progress
* for reaction i is always zero.
* Equilibrium constants. Return the equilibrium constants of
* the reactions in concentration units in array kc, which
* must be dimensioned at least as large as the total number
* of reactions.
*/
virtual void getEquilibriumConstants(doublereal* kc) {
err("getEquilibriumConstants");
}
/**
* Return the vector of values for the reaction gibbs free energy
* change.
* These values depend upon the concentration
* of the solution.
*
* units = J kmol-1
*/
virtual void getDeltaGibbs( doublereal* deltaG) {
err("getDeltaGibbs");
}
/**
* Return the vector of values for the reactions change in
* enthalpy.
* These values depend upon the concentration
* of the solution.
*
* units = J kmol-1
*/
virtual void getDeltaEnthalpy( doublereal* deltaH) {
err("getDeltaEnthalpy");
}
/**
* Return the vector of values for the reactions change in
* entropy.
* These values depend upon the concentration
* of the solution.
*
* units = J kmol-1 Kelvin-1
*/
virtual void getDeltaEntropy( doublereal* deltaS) {
err("getDeltaEntropy");
}
/**
* Return the vector of values for the reaction
* standard state gibbs free energy change.
* These values don't depend upon the concentration
* of the solution.
*
* units = J kmol-1
*/
virtual void getDeltaSSGibbs( doublereal* deltaG) {
err("getDeltaSSGibbs");
}
/**
* Return the vector of values for the change in the
* standard state enthalpies of reaction.
* These values don't depend upon the concentration
* of the solution.
*
* units = J kmol-1
*/
virtual void getDeltaSSEnthalpy( doublereal* deltaH) {
err("getDeltaSSEnthalpy");
}
/**
* Return the vector of values for the change in the
* standard state entropies for each reaction.
* These values don't depend upon the concentration
* of the solution.
*
* units = J kmol-1 Kelvin-1
*/
virtual void getDeltaSSEntropy( doublereal* deltaS) {
err("getDeltaSSEntropy");
}
//@}
/**
* @name Species Production Rates
*/
virtual bool isReversible(int i){return false;}
//@{
/**
* Species creation rates [kmol/m^3]. Return the species
@ -191,29 +255,93 @@ namespace Cantera {
err("getNetProductionRates");
}
/**
* Equilibrium constants. Return the equilibrium constants of
* the reactions in concentration units in array kc, which
* must be dimensioned at least as large as the total number
* of reactions.
*/
virtual void getEquilibriumConstants(doublereal* kc) {
err("getEquilibriumConstants");
}
//@}
/**
* @name Reaction Mechanism Informational Query Routines
*/
//@{
/**
* Stoichiometric coefficient of species k as a reactant in
* reaction i.
*/
virtual doublereal reactantStoichCoeff(int k, int i) const {
err("reactantStoichCoeff");
return -1.0;
}
/**
* Stoichiometric coefficient of species k as a product in
* reaction i.
*/
virtual doublereal productStoichCoeff(int k, int i) const {
err("productStoichCoeff");
return -1.0;
}
/**
* Returns a read-only reference to the vector of reactant
* index numbers for reaction i.
*/
virtual const vector_int& reactants(int i) const {
return m_reactants[i];
}
/**
* Returns a read-only reference to the vector of product
* index numbers for reaction i.
*/
virtual const vector_int& products(int i) const {
return m_products[i];
}
/**
* Flag specifying the type of reaction. The legal values and
* their meaning are specific to the particular kinetics
* manager.
*/
virtual int reactionType(int i) const {
err("reactionType");
return -1;
}
/**
* True if reaction i has been declared to be reversible. If
* isReversible(i) is false, then the reverse rate of progress
* for reaction i is always zero.
*/
virtual bool isReversible(int i){return false;}
/**
* Return the forward rate constants
*
* length is the number of reactions. units depends
* on many issues.
*/
virtual void getFwdRateConstants(doublereal *kfwd) {
err("getFwdRateConstants");
}
/**
* Return the reverse rate constants.
*
* length is the number of reactions. units depends
* on many issues. Note, this routine will return rate constants
* for irreversible reactions if the default for
* doIrreversible is overridden.
*/
virtual void getRevRateConstants(doublereal *krev,
bool doIrreversible = false) {
err("getFwdRateConstants");
}
//@}
/**
* @name Reaction Mechanism Construction
*/
//@{
/**
* Return the number of phases defined within the kinetics
* object.
*/
int nPhases() const { return m_thermo.size(); }
/**
* Return the phase index of a phase in the list of phases
* defined within the object.
@ -463,6 +591,9 @@ namespace Cantera {
map<string, int> m_phaseindex;
int m_index;
/**
* ????????
*/
int m_surfphase;
private: