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Harry Moffat 2003-08-08 19:58:50 +00:00
parent 6d852ebafd
commit 918ee4a588
1 changed files with 37 additions and 4 deletions
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41
Cantera/src/InterfaceKinetics.cpp
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@ -270,7 +270,8 @@ namespace Cantera {
/**
* Update the equilibrium constants in molar units for all
* reversible reactions.
* reversible reactions. Irreversible reactions have their
* equilibrium constant set to zero.
*/
void InterfaceKinetics::updateKc() {
int i, irxn;
@ -386,7 +387,10 @@ namespace Cantera {
}
/**
* Update the rates of progress of the reactions in the reaciton
* mechanism. This routine operates on internal data.
*/
void InterfaceKinetics::updateROP() {
_update_rates_T();
@ -431,6 +435,20 @@ namespace Cantera {
m_kdata->m_ROP_ok = true;
}
/**
* Add a single reaction to the mechanism. This routine
* must be called after init() and before finalize().
* This function branches on the types of reactions allowed
* by the interfaceKinetics manager in order to install
* the reaction correctly in the manager.
* The manager allows the following reaction types
* Elementary
* Surface
* Global
* There is no difference between elementary and surface
* reactions.
*/
void InterfaceKinetics::
addReaction(const ReactionData& r) {
@ -546,7 +564,14 @@ namespace Cantera {
}
}
/**
* Prepare the class for the addition of reactions. This function
* must be called after instantiation of the class, but before
* any reactions are actually added to the mechanism.
* This function calculates m_kk the number of species in all
* phases participating in the reaction mechanism. We don't know
* m_kk previously, before all phases have been added.
*/
void InterfaceKinetics::init() {
int n;
m_kk = 0;
@ -559,9 +584,17 @@ namespace Cantera {
m_conc.resize(m_kk);
m_mu0.resize(m_kk);
m_pot.resize(m_kk, 0.0);
m_phi.resize(np,0.0);
m_phi.resize(np, 0.0);
}
/**
* Finish adding reactions and prepare for use. This function
* must be called after all reactions are entered into the mechanism
* and before the mechanism is used to calculate reaction rates.
*
* Here, we resize work arrays based on the number of reactions,
* since we don't know this number up to now.
*/
void InterfaceKinetics::finalize() {
m_rwork.resize(nReactions());
m_finalized = true;