From ba207ad3b537949e1954038c29697aa3f0f77d44 Mon Sep 17 00:00:00 2001 From: Ingmar Schoegl Date: Wed, 25 May 2022 15:56:23 -0500 Subject: [PATCH] [Kinetics] Remove Rate1 from InterfaceKinetics --- include/cantera/kinetics/InterfaceKinetics.h | 70 -------------------- src/kinetics/InterfaceKinetics.cpp | 5 -- 2 files changed, 75 deletions(-) diff --git a/include/cantera/kinetics/InterfaceKinetics.h b/include/cantera/kinetics/InterfaceKinetics.h index 0090c7176a..f2efbb747f 100644 --- a/include/cantera/kinetics/InterfaceKinetics.h +++ b/include/cantera/kinetics/InterfaceKinetics.h @@ -148,64 +148,6 @@ class InterfaceKinetics : public Kinetics virtual void getRevRateConstants(doublereal* krev, bool doIrreversible = false); - //! Return effective preexponent for the specified reaction - /*! - * Returns effective preexponent, accounting for surface coverage - * dependencies. - * - * @param irxn Reaction number in the kinetics mechanism - * @return Effective preexponent - * - * @deprecated To be removed after Cantera 2.6. - */ - double effectivePreExponentialFactor(size_t irxn) { - if (m_interfaceRates.size()) { - throw NotImplementedError( - "InterfaceKinetics::effectivePreExponentialFactor", - "Only implemented for legacy CTI/XML framework."); - } - return m_rates.effectivePreExponentialFactor(irxn); - } - - //! Return effective activation energy for the specified reaction - /*! - * Returns effective activation energy, accounting for surface coverage - * dependencies. - * - * @param irxn Reaction number in the kinetics mechanism - * @return Effective activation energy divided by the gas constant - * - * @deprecated To be removed after Cantera 2.6. - */ - double effectiveActivationEnergy_R(size_t irxn) { - if (m_interfaceRates.size()) { - throw NotImplementedError( - "InterfaceKinetics::effectiveActivationEnergy_R", - "Only implemented for legacy CTI/XML framework."); - } - return m_rates.effectiveActivationEnergy_R(irxn); - } - - //! Return effective temperature exponent for the specified reaction - /*! - * Returns effective temperature exponent, accounting for surface coverage - * dependencies. Current parameterization in SurfaceArrhenius does not - * change this parameter with the change in surface coverages. - * - * @param irxn Reaction number in the kinetics mechanism - * @return Effective temperature exponent - * - * @deprecated To be removed after Cantera 2.6. - */ - double effectiveTemperatureExponent(size_t irxn) { - if (m_interfaceRates.size()) { - throw NotImplementedError( - "InterfaceKinetics::effectiveTemperatureExponent", - "Only implemented for legacy CTI/XML framework."); - } - return m_rates.effectiveTemperatureExponent(irxn); - } - //! @} //! @name Reaction Mechanism Construction //! @{ @@ -239,9 +181,7 @@ class InterfaceKinetics : public Kinetics //! Update properties that depend on temperature /*! * Current objects that this function updates: - * m_kdata->m_logtemp * m_kdata->m_rfn - * m_rates. * updateKc(); */ void _update_rates_T(); @@ -418,13 +358,6 @@ class InterfaceKinetics : public Kinetics */ std::vector m_revindex; - //! Templated class containing the vector of reactions for this interface - /*! - * The templated class is described in RateCoeffMgr.h - * The class SurfaceArrhenius is described in RxnRates.h - */ - Rate1 m_rates; - bool m_redo_rates; //! Vector of rate handlers for interface reactions @@ -609,9 +542,6 @@ class InterfaceKinetics : public Kinetics //! Current temperature of the data doublereal m_temp; - //! Current log of the temperature - doublereal m_logtemp; - //! Boolean flag indicating whether any reaction in the mechanism //! has a coverage dependent forward reaction rate /*! diff --git a/src/kinetics/InterfaceKinetics.cpp b/src/kinetics/InterfaceKinetics.cpp index 33a97cc6a2..253f666e82 100644 --- a/src/kinetics/InterfaceKinetics.cpp +++ b/src/kinetics/InterfaceKinetics.cpp @@ -23,7 +23,6 @@ InterfaceKinetics::InterfaceKinetics(ThermoPhase* thermo) : m_integrator(0), m_ROP_ok(false), m_temp(0.0), - m_logtemp(0.0), m_has_coverage_dependence(false), m_has_electrochem_rxns(false), m_has_exchange_current_density_formulation(false), @@ -65,7 +64,6 @@ void InterfaceKinetics::_update_rates_T() _update_rates_phi(); if (m_has_coverage_dependence) { m_surf->getCoverages(m_actConc.data()); - m_rates.update_C(m_actConc.data()); m_redo_rates = true; } @@ -73,10 +71,7 @@ void InterfaceKinetics::_update_rates_T() doublereal T = thermo(surfacePhaseIndex()).temperature(); m_redo_rates = true; if (T != m_temp || m_redo_rates) { - m_logtemp = log(T); - // Calculate the forward rate constant by calling m_rates and store it in m_rfn[] - m_rates.update(T, m_logtemp, m_rfn.data()); for (size_t n = 0; n < nPhases(); n++) { thermo(n).getPartialMolarEnthalpies(m_grt.data() + m_start[n]); }