diff --git a/Cantera/src/InterfaceKinetics.cpp b/Cantera/src/InterfaceKinetics.cpp index e135fd1ad..f7faa9b95 100644 --- a/Cantera/src/InterfaceKinetics.cpp +++ b/Cantera/src/InterfaceKinetics.cpp @@ -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;