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Harry Moffat 2003-07-23 15:41:22 +00:00
parent dee815c460
commit 973834c0ef
1 changed files with 90 additions and 14 deletions
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104
Cantera/src/StoichManager.h
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@ -44,6 +44,9 @@ namespace Cantera {
*
* - multiply(in, out) : out[irxn] is multiplied by
* in[k0] * in[k1] * in[k2]
*
* - power(in, out) : out[irxn] is multiplied by
* (in[k0]^order0) * (in[k1]^order1) * (in[k2]^order2)
*
* - incrementReaction(in, out) : out[irxn] is incremented by
* in[k0] + in[k1] + in[k2]
@ -57,6 +60,37 @@ namespace Cantera {
* - decrementSpecies(in, out) : out[k0], out[k1], and out[k2]
* are all decremented by in[irxn]
*
* The function multiply() is usually used when evaluating the
* forward and reverse rates of progress of reactions.
* The rate constants are usually loaded into out[]. Then
* multply() is called to add in the dependence of the
* species concentrations to yield a forward and reverse rop.
*
* The function incrementSpecies() and its cousin decrementSpecies()
* is used to translate from rates of progress to species production
* rates. The vector in[] is preloaed with the rates of progess of
* all reactions. Then incrementSpecies() is called to
* increment the species production vector, out[], with the rates
* of progress.
*
* The functions incrementReaction() and decrementReaction() are
* used to find the standard state equilibrium constant for
* a reaction. Here, output[] is a vector of length
* number of reactions, usually the standard gibbs free energies
* of reaction, while input, usually the standard state
* gibbs free energies of species, is a vector of length number of
* species.
*
* Note the stoichiometric coefficient for a species in a reaction
* is handled by always assuming it is equal to one and then
* treating reactants and products for a reaction separately.
* Bimolecular reactions involving the identical species are
* treated as involving separate species.
*
* @internal This class should be upgraded to include cases where
* real stoichiometric coefficients are used. Shouldn't be that
* hard to do, and they occur in engineering simulations with some
* regularity.
*
*/
@ -109,12 +143,12 @@ namespace Cantera {
/**
* Handles two species in a reaction.
* Handles two species in a single reaction.
* @ingroup Stoichiometry
*/
class C2 {
public:
C2( int rxn = 0, int ic0 = 0, int ic1 = 0,
C2( int rxn = 0, int ic0 = 0, int ic1 = 0,
doublereal order0 = 1.0, doublereal order1 = 1.0 )
: m_rxn (rxn), m_ic0 (ic0), m_ic1 (ic1),
m_order0(order0), m_order1(order1) {}
@ -134,13 +168,13 @@ namespace Cantera {
pow(input[m_ic1],m_order1);
}
void incrementSpecies(const doublereal* input,
doublereal* output) const {
doublereal* output) const {
doublereal x = input[m_rxn];
output[m_ic0] += x;
output[m_ic1] += x;
}
void decrementSpecies(const doublereal* input,
doublereal* output) const {
doublereal* output) const {
doublereal x = input[m_rxn];
output[m_ic0] -= x;
output[m_ic1] -= x;
@ -154,7 +188,14 @@ namespace Cantera {
*(output + m_rxn) -= (*(input + m_ic0) + *(input + m_ic1));
}
private:
int m_rxn, m_ic0, m_ic1;
/**
* Reaction index -> index into the ROP vector
*/
int m_rxn;
/**
* Species indecise -> index into the species vector for the two species.
*/
int m_ic0, m_ic1;
doublereal m_order0, m_order1;
};
@ -315,16 +356,50 @@ namespace Cantera {
}
class StoichManagerN {
class StoichManagerN {
public:
/**
* Constructor for the StoichManagerN class.
*
* @internal Consider adding defaulted entries here that supply
* the total number of reactions in the mechanism and the total
* number of species in the species list. Then, we could use those
* numbers to provide error checks during the construction of the
* object. Those numbers would also provide some clarity to the
* purpose and utility of this class.
*/
StoichManagerN() {}
/**
* Add a single reaction to the list of reactions that this
* stoichiometric manager object handles.
*
* This function is the same as the add() function below. However,
* the order of each species in the power list expression is
* set to one automatically.
*/
void add(int rxn, const vector_int& k) {
vector_fp order(k.size(), 1.0);
add(rxn, k, order);
}
/**
* Add a single reaction to the list of reactions that this
* stoichiometric manager object handles.
*
* @param rxn Reaction index of the current reaction. This is used
* as an index into vectors which have length n_total_rxn.
* @param k This is a vector of integer values specifying the
* species indecises. The length of this vector species
* the number of different species in the description.
* The value of the entries are the species indices.
* These are used as indexes into vectors which have
* length n_total_species.
* @param order This is a vector of the same length as vector k.
* The order is used for the routine order(), which produces
* a power law expression involving the species vector.
*/
void add(int rxn, const vector_int& k, const vector_fp& order) {
m_n[rxn] = k.size();
switch (k.size()) {
@ -343,7 +418,7 @@ namespace Cantera {
break;
default:
m_loc[rxn] = m_cn_list.size();
m_cn_list.push_back(C_AnyN(rxn, k, order));
m_cn_list.push_back(C_AnyN(rxn, k, order));
}
}
@ -395,7 +470,15 @@ namespace Cantera {
vector<C2> m_c2_list;
vector<C3> m_c3_list;
vector<C_AnyN> m_cn_list;
/**
* Mapping with the Reaction Number as key and the Number of species
* as the value.
*/
map<int, int> m_n;
/**
* Mapping with the Reaction Number as key and the placement in the
* vector of reactions list( i.e., m_c1_list[]) as key
*/
map<int, int> m_loc;
};
@ -438,10 +521,3 @@ namespace Cantera {
}
#endif