Conditional rate updates for MultiRate reactions

include/cantera/kinetics/MultiRate.h

@@ -35,6 +35,7 @@ class MultiBulkRate final : public MultiRateBase
     virtual void add(const size_t rxn_index, ReactionRate& rate) override {
         m_indices[rxn_index] = m_rxn_rates.size();
         m_rxn_rates.emplace_back(rxn_index, dynamic_cast<RateType&>(rate));
+        m_shared.invalidateCache();
     }
 
     virtual bool replace(const size_t rxn_index, ReactionRate& rate) override {
@@ -48,6 +49,7 @@ class MultiBulkRate final : public MultiRateBase
                  "Invalid operation: cannot replace rate object of type '{}' "
                  "with a new rate of type '{}'.", type(), rate.type());
         }
+        m_shared.invalidateCache();
         if (m_indices.find(rxn_index) != m_indices.end()) {
             size_t j = m_indices[rxn_index];
             m_rxn_rates.at(j).second = dynamic_cast<RateType&>(rate);
@@ -58,6 +60,7 @@ class MultiBulkRate final : public MultiRateBase
 
     virtual void resize(size_t n_species, size_t n_reactions) override {
         m_shared.resize(n_species, n_reactions);
+        m_shared.invalidateCache();
     }
 
     virtual void getRateConstants(double* kf) override {
@@ -78,10 +81,13 @@ class MultiBulkRate final : public MultiRateBase
         _updateRates();
     }
 
-    virtual void update(const ThermoPhase& bulk, const Kinetics& kin) override {
+    virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) override {
         // update common data once for each reaction type
-        m_shared.update(bulk, kin);
-        _updateRates();
+        std::pair<bool, bool> changed = m_shared.update(bulk, kin);
+        if (changed.first) {
+            _updateRates();
+        }
+        return changed.second;
     }
 
     virtual double evalSingle(ReactionRate& rate) override

include/cantera/kinetics/MultiRateBase.h

@@ -67,7 +67,8 @@ class MultiRateBase
     //! Update data common to reaction rates of a specific type
     //! @param bulk  object representing bulk phase
     //! @param kin  object representing kinetics
-    virtual void update(const ThermoPhase& bulk, const Kinetics& kin) = 0;
+    //! @returns flag indicating reaction rates need to be re-evaluated
+    virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) = 0;
 
     //! Get the rate for a single reaction. Used to implement ReactionRate::eval.
     virtual double evalSingle(ReactionRate& rate) = 0;

include/cantera/kinetics/ReactionData.h

@@ -37,11 +37,23 @@ struct ArrheniusData
     void update(double T, double P) { update(T); }
 
     //! Update data container based on *bulk* phase state
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    //! @returns A pair where the first element indicates whether the `updateFromStruct`
+    //!      function for individual reactions needs to be called, and the second
+    //!      element indicates whether the `evalFromStruct` method needs to be called
+    //!      (assuming previously-calculated values were cached)
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
 
     //! Update number of species and reactions; unused
     void resize(size_t n_species, size_t n_reactions) {}
 
+    //! Force shared data and reaction rates to be updated next time. This is called by
+    //! functions that change quantities affecting rate calculations that are normally
+    //! assumed to be constant, like the reaction rate parameters or the number of
+    //! reactions.
+    void invalidateCache() {
+        temperature = NAN;
+    }
+
     double temperature; //!< temperature
     double logT; //!< logarithm of temperature
     double recipT;  //!< inverse of temperature
@@ -55,8 +67,7 @@ struct ArrheniusData
  */
 struct BlowersMaselData
 {
-    BlowersMaselData()
-        : temperature(1.), logT(0.), recipT(1.), finalized(false) {}
+    BlowersMaselData();
 
     //! Update data container based on temperature *T*
     void update(double T);
@@ -67,7 +78,7 @@ struct BlowersMaselData
     }
 
     //! Update data container based on *bulk* phase state and *kin* kinetics
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
 
     //! Finalize setup
     void resize(size_t n_species, size_t n_reactions) {
@@ -76,9 +87,16 @@ struct BlowersMaselData
         finalized = true;
     }
 
+    void invalidateCache() {
+        temperature = NAN;
+    }
+
     double temperature; //!< temperature
     double logT; //!< logarithm of temperature
     double recipT; //!< inverse of temperature
+    double density; //!< used to determine if updates are needed
+    int state_mf_number; //!< integer that is incremented when composition changes
+
 
     bool finalized; //!< boolean indicating whether vectors are accessible
     vector_fp dH; //!< enthalpy change for each reaction
@@ -95,10 +113,10 @@ struct BlowersMaselData
  */
 struct FalloffData : public ArrheniusData
 {
-    FalloffData() : finalized(false) {}
+    FalloffData() : finalized(false), molar_density(NAN), state_mf_number(-1) {}
 
     //! Update data container based on *bulk* phase state and *kin* kinetics
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
     using ArrheniusData::update;
 
     //! Finalize setup
@@ -107,8 +125,15 @@ struct FalloffData : public ArrheniusData
         finalized = true;
     }
 
+    void invalidateCache() {
+        ArrheniusData::invalidateCache();
+        molar_density = NAN;
+    }
+
     bool finalized; //!< boolean indicating whether vectors are accessible
     vector_fp conc_3b; //!< vector of effective third-body concentrations
+    double molar_density; //!< used to determine if updates are needed
+    int state_mf_number; //!< integer that is incremented when composition changes
 };
 
 
@@ -119,7 +144,7 @@ struct FalloffData : public ArrheniusData
  */
 struct PlogData
 {
-    PlogData() : temperature(1.), logT(0.), recipT(1.), logP(0.) {}
+    PlogData() : temperature(1.), logT(0.), recipT(1.), pressure(NAN), logP(0.) {}
 
     //! Update data container based on temperature *T* (raises exception)
     void update(double T);
@@ -129,18 +154,25 @@ struct PlogData
         temperature = T;
         logT = std::log(T);
         recipT = 1./T;
+        pressure = P;
         logP = std::log(P);
     }
 
     //! Update data container based on *bulk* phase state
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
 
     //! Update number of species and reactions; unused
     void resize(size_t n_species, size_t n_reactions) {}
 
+    void invalidateCache() {
+        temperature = NAN;
+        pressure = NAN;
+    }
+
     double temperature; //!< temperature
     double logT; //!< logarithm of temperature
     double recipT; //!< inverse of temperature
+    double pressure; //!< Pressure [Pa]
     double logP; //!< logarithm of pressure
 };
 
@@ -152,7 +184,7 @@ struct PlogData
  */
 struct ChebyshevData
 {
-    ChebyshevData() : temperature(1.), recipT(1.), log10P(0.) {}
+    ChebyshevData() : temperature(1.), recipT(1.), pressure(NAN), log10P(0.) {}
 
     //! Update data container based on temperature *T* (raises exception)
     void update(double T);
@@ -162,17 +194,24 @@ struct ChebyshevData
     {
         temperature = T;
         recipT = 1./T;
+        pressure = P;
         log10P = std::log10(P);
     }
 
     //! Update data container based on *bulk* phase state
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
 
     //! Update number of species and reactions; unused
     void resize(size_t n_species, size_t n_reactions) {}
 
+    void invalidateCache() {
+        temperature = NAN;
+        pressure = NAN;
+    }
+
     double temperature; //!< temperature
     double recipT; //!< inverse of temperature
+    double pressure; //!< Pressure [Pa]
     double log10P; //!< base 10 logarithm of pressure
 };
 
@@ -189,11 +228,15 @@ struct CustomFunc1Data
     void update(double T, double P) { update(T); }
 
     //! Update data container based on *bulk* phase state
-    void update(const ThermoPhase& bulk, const Kinetics& kin);
+    std::pair<bool, bool> update(const ThermoPhase& bulk, const Kinetics& kin);
 
     //! Update number of species and reactions; unused
     void resize(size_t n_species, size_t n_reactions) {}
 
+    void invalidateCache() {
+        temperature = NAN;
+    }
+
     double temperature; //!< temperature
 };
 

src/kinetics/GasKinetics.cpp

@@ -52,18 +52,15 @@ void GasKinetics::update_rates_T()
         m_ROP_ok = false;
     }
 
-    if (T != m_temp || P != m_pres) {
-
-        // loop over MultiBulkRates evaluators
-        // @todo ... address/reassess logic as this update can fail
-        //      (see tests/kinetics/KineticsFromScratch.cpp:
-        //      KineticsAddSpecies - add_species_sequential)
-        //      a work-around is to call GasKinetics::invalidateCache()
-        for (auto& rates : m_bulk_rates) {
-            rates->update(thermo(), *this);
+    // loop over MultiBulkRate evaluators for each reaction type
+    for (auto& rates : m_bulk_rates) {
+        bool changed = rates->update(thermo(), *this);
+        if (changed) {
             rates->getRateConstants(m_rfn.data());
+            m_ROP_ok = false;
         }
-
+    }
+    if (T != m_temp || P != m_pres) {
         // P-log reactions (legacy)
         if (m_plog_rates.nReactions()) {
             m_plog_rates.update(T, logT, m_rfn.data());

src/kinetics/ReactionData.cpp

@@ -11,9 +11,13 @@
 namespace Cantera
 {
 
-void ArrheniusData::update(const ThermoPhase& bulk, const Kinetics& kin)
+std::pair<bool, bool> ArrheniusData::update(const ThermoPhase& bulk,
+                                            const Kinetics& kin)
 {
-    update(bulk.temperature());
+    double T = bulk.temperature();
+    std::pair<bool, bool> changed{ false, T != temperature };
+    update(T);
+    return changed;
 }
 
 void BlowersMaselData::update(double T)
@@ -23,17 +27,48 @@ void BlowersMaselData::update(double T)
     recipT = 1./T;
 }
 
-void BlowersMaselData::update(const ThermoPhase& bulk, const Kinetics& kin)
+BlowersMaselData::BlowersMaselData()
+    : temperature(1.)
+    , logT(0.)
+    , recipT(1.)
+    , density(NAN)
+    , state_mf_number(-1)
+    , finalized(false)
 {
-    update(bulk.temperature());
-    bulk.getPartialMolarEnthalpies(m_grt.data());
-    kin.getReactionDelta(m_grt.data(), dH.data());
 }
 
-void FalloffData::update(const ThermoPhase& bulk, const Kinetics& kin)
+std::pair<bool, bool> BlowersMaselData::update(const ThermoPhase& bulk,
+                                               const Kinetics& kin)
 {
-    update(bulk.temperature());
-    kin.getThirdBodyConcentrations(conc_3b.data());
+    double rho = bulk.density();
+    int mf = bulk.stateMFNumber();
+    double T = bulk.temperature();
+    std::pair<bool, bool> changed { false, T != temperature };
+    if (T != temperature || rho != density || mf != state_mf_number) {
+        density = rho;
+        state_mf_number = mf;
+        bulk.getPartialMolarEnthalpies(m_grt.data());
+        kin.getReactionDelta(m_grt.data(), dH.data());
+        changed.first = changed.second = true;
+    }
+    update(T);
+    return changed;
+}
+
+std::pair<bool, bool> FalloffData::update(const ThermoPhase& bulk, const Kinetics& kin)
+{
+    double rho_m = bulk.molarDensity();
+    int mf = bulk.stateMFNumber();
+    double T = bulk.temperature();
+    std::pair<bool, bool> changed { false, T != temperature };
+    if (rho_m != molar_density || mf != state_mf_number) {
+        molar_density = rho_m;
+        state_mf_number = mf;
+        kin.getThirdBodyConcentrations(conc_3b.data());
+        changed.first = changed.second = true;
+    }
+    update(T);
+    return changed;
 }
 
 void PlogData::update(double T)
@@ -42,9 +77,13 @@ void PlogData::update(double T)
         "Missing state information: reaction type requires pressure.");
 }
 
-void PlogData::update(const ThermoPhase& bulk, const Kinetics& kin)
+std::pair<bool, bool> PlogData::update(const ThermoPhase& bulk, const Kinetics& kin)
 {
-    update(bulk.temperature(), bulk.pressure());
+    double T = bulk.temperature();
+    double P = bulk.pressure();
+    std::pair<bool, bool> changed{ P != pressure, P != pressure || T != temperature };
+    update(T, P);
+    return changed;
 }
 
 void ChebyshevData::update(double T)
@@ -53,14 +92,21 @@ void ChebyshevData::update(double T)
         "Missing state information: reaction type requires pressure.");
 }
 
-void ChebyshevData::update(const ThermoPhase& bulk, const Kinetics& kin)
+std::pair<bool, bool> ChebyshevData::update(const ThermoPhase& bulk, const Kinetics& kin)
 {
-    update(bulk.temperature(), bulk.pressure());
+    double T = bulk.temperature();
+    double P = bulk.pressure();
+    std::pair<bool, bool> changed{ P != pressure, P != pressure || T != temperature };
+    update(T, P);
+    return changed;
 }
 
-void CustomFunc1Data::update(const ThermoPhase& bulk, const Kinetics& kin)
+std::pair<bool, bool> CustomFunc1Data::update(const ThermoPhase& bulk, const Kinetics& kin)
 {
-    temperature = bulk.temperature();
+    double T = bulk.temperature();
+    std::pair<bool, bool> changed { false, T != temperature };
+    temperature = T;
+    return changed;
 }
 
 }

src/thermo/Phase.cpp

@@ -983,6 +983,7 @@ bool Phase::ready() const
 }
 
 void Phase::invalidateCache() {
+    m_stateNum++;
     m_cache.clear();
 }
 

test/kinetics/kineticsFromScratch.cpp

@@ -427,9 +427,6 @@ class KineticsAddSpecies : public testing::Test
         p.setState_TPX(1200, 5*OneAtm, X);
         p_ref.setState_TPX(1200, 5*OneAtm, X);
 
-        // need to invalidate cache to force update
-        kin_ref->invalidateCache();
-
         vector_fp k(kin.nReactions()), k_ref(kin_ref->nReactions());
         vector_fp w(kin.nTotalSpecies()), w_ref(kin_ref->nTotalSpecies());