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This commit is contained in:
Harry Moffat 2003-08-02 00:29:18 +00:00
parent 4d73f22a9c
commit 061ae0fe6c
1 changed files with 27 additions and 8 deletions
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35
Cantera/src/InterfaceKinetics.cpp
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@ -159,13 +159,15 @@ namespace Cantera {
}
}
//////////////////////////////////////////////////////////////////
/**
* Construct an empty reaction mechanism.
* Construct an empty InterfaceKinetics reaction mechanism.
* @param thermo This is an optional parameter that may be
* used to initialize the inherited Kinetics class with
* one ThermoPhase class object -> in other words it's
* useful for initialization of homogeneous kinetics
* mechanisms.
*/
InterfaceKinetics::
InterfaceKinetics(thermo_t* thermo) :
@ -181,12 +183,20 @@ namespace Cantera {
m_kdata->m_temp = 0.0;
}
/**
* Destructor
*/
InterfaceKinetics::
~InterfaceKinetics(){
delete m_kdata;
delete m_integrator;
}
/**
* Update properties that depend on temperature
*
*/
void InterfaceKinetics::
_update_rates_T() {
_update_rates_phi();
@ -214,20 +224,27 @@ namespace Cantera {
}
/**
* Update properties that depend on concentrations. This method
* fills out the array of generalized concentrations by calling
* method getActivityConcentrations for each phase, which classes
* representing phases should overload to return the appropriate
* quantities.
*/
*/
void InterfaceKinetics::
_update_rates_C() {
int n;
int np = nPhases();
for (n = 0; n < np; n++) {
thermo(n).getActivityConcentrations(m_conc.begin() + m_start[n]);
/*
* We call the getActivityConcentrations function of each
* ThermoPhase class that makes up this kinetics object to
* obtain the generalized concentrations for species within that
* class. This is collected in the vector m_conc. m_start[]
* are integer indecises for that vector denoting the start of the
* species for each phase.
*/
thermo(n).getActivityConcentrations(m_conc.begin() + m_start[n]);
}
m_kdata->m_ROP_ok = false;
}
@ -266,7 +283,7 @@ namespace Cantera {
m_rkc[irxn] = exp(m_rkc[irxn]*rrt);
}
for(i = 0; i != m_nirrev; ++i) {
for (i = 0; i != m_nirrev; ++i) {
m_rkc[ m_irrev[i] ] = 0.0;
}
}
@ -334,10 +351,12 @@ namespace Cantera {
m_reactantStoich.decrementReactions(m_pot.begin(), m_rwork.begin());
m_revProductStoich.incrementReactions(m_pot.begin(), m_rwork.begin());
m_irrevProductStoich.incrementReactions(m_pot.begin(), m_rwork.begin());
// modify the reaction rates. Only modify those with a
// non-zero activation energy, and do not decrease the
// activation energy below zero.
doublereal ea, eamod;
for (i = 0; i < m_ii; i++) {
eamod = 0.5*m_rwork[i];
if (eamod != 0.0 && m_E[i] != 0.0) {