[Kinetics] Add ReactionRate::subType to differentiate FalloffRate spe…

…cializations

include/cantera/kinetics/Falloff.h

@@ -170,7 +170,10 @@ class FalloffRate : public ReactionRate
     }
 
     virtual const std::string type() const {
-        return "Falloff";
+        if (m_chemicallyActivated) {
+            return "chemically-activated";
+        }
+        return "falloff";
     }
 
     //! Returns the number of parameters used by this parameterization. The
@@ -302,7 +305,7 @@ class LindemannRate final : public FalloffRate
             new MultiRate<LindemannRate, FalloffData>);
     }
 
-    virtual const std::string type() const {
+    virtual const std::string subType() const override {
         return "Lindemann";
     }
 };
@@ -385,7 +388,7 @@ class TroeRate final : public FalloffRate
         return 1;
     }
 
-    virtual const std::string type() const {
+    virtual const std::string subType() const override {
         return "Troe";
     }
 
@@ -488,7 +491,7 @@ class SriRate final : public FalloffRate
         return 2;
     }
 
-    virtual const std::string type() const {
+    virtual const std::string subType() const override {
         return "SRI";
     }
 
@@ -597,7 +600,7 @@ class TsangRate final : public FalloffRate
         return 1;
     }
 
-    virtual const std::string type() const {
+    virtual const std::string subType() const override {
         return "Tsang";
     }
 

include/cantera/kinetics/ReactionRate.h

@@ -83,6 +83,11 @@ class ReactionRate
     //! String identifying reaction rate specialization
     virtual const std::string type() const = 0;
 
+    //! String identifying sub-type of reaction rate specialization
+    virtual const std::string subType() const {
+        return "";
+    }
+
     //! Set parameters
     //! @param node  AnyMap object containing reaction rate specification
     //! @param units  unit definitions specific to rate information

interfaces/cython/cantera/reaction.pxd

@@ -32,6 +32,7 @@ cdef extern from "cantera/kinetics/ReactionRate.h" namespace "Cantera":
     cdef cppclass CxxReactionRate "Cantera::ReactionRate":
         CxxReactionRate()
         string type()
+        string subType()
         double eval(double) except +translate_exception
         double eval(double, double) except +translate_exception
         double eval(double, vector[double]&) except +translate_exception

interfaces/cython/cantera/reaction.pyx

@@ -37,6 +37,11 @@ cdef class ReactionRate:
         def __get__(self):
             return pystr(self.rate.type())
 
+    property sub_type:
+        """ Get the C++ ReactionRate sub-type """
+        def __get__(self):
+            return pystr(self.rate.subType())
+
     @staticmethod
     cdef wrap(shared_ptr[CxxReactionRate] rate):
         """
@@ -53,8 +58,10 @@ cdef class ReactionRate:
             # update global reaction class registry
             register_subclasses(ReactionRate)
 
-        # identify class
-        rate_type = pystr(rate.get().type())
+        # identify class (either subType or type)
+        rate_type = pystr(rate.get().subType())
+        if rate_type == "":
+            rate_type = pystr(rate.get().type())
         cls = _reaction_rate_class_registry.get(rate_type, ReactionRate)
 
         # wrap C++ reaction rate

interfaces/cython/cantera/test/test_jacobian.py

@@ -386,7 +386,7 @@ class TestFalloff(HydrogenOxygen, utilities.CanteraTest):
     # Fall-off reaction
     rxn_idx = 21
     equation = "2 OH (+M) <=> H2O2 (+M)"
-    rate_type = "Troe"
+    rate_type = "falloff"
     rtol = 1e-4
 
 

interfaces/cython/cantera/test/test_kinetics.py

@@ -1177,7 +1177,7 @@ def test_falloff(self):
         r = ct.Reaction("OH:2", "H2O2:1",
                         ct.TroeRate(low_rate, high_rate, [0.7346, 94, 1756, 5182]),
                         third_body=tb)
-        self.assertEqual(r.rate.type, "Troe")
+        self.assertEqual(r.rate.type, "falloff")
 
         gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
                            species=self.species, reactions=[r])
@@ -1500,11 +1500,11 @@ def test_modify_falloff(self):
         gas = ct.Solution('gri30.yaml', transport_model=None)
         gas.TPX = 1100, 3 * ct.one_atm, 'CH4:1.0, O2:0.4, CO2:0.1, H2O:0.05'
         r0 = gas.reaction(11)
-        self.assertEqual(r0.rate.type, "Lindemann")
+        self.assertEqual(r0.rate.type, "falloff")
         # these two reactions happen to have the same third-body efficiencies
         r1 = gas.reaction(49)
         r2 = gas.reaction(53)
-        self.assertEqual(r2.rate.type, "Troe")
+        self.assertEqual(r2.rate.type, "falloff")
         self.assertEqual(r1.third_body.efficiencies, r2.third_body.efficiencies)
         r2.rate = r1.rate
 

interfaces/cython/cantera/test/test_reaction.py

@@ -409,6 +409,7 @@ def test_from_parts(self):
 
 class FalloffRateTests(ReactionRateTests):
     # test Falloff rate expressions
+    _type = "falloff"
     _n_data = [0] # list of valid falloff coefficient array lengths
 
     @classmethod
@@ -469,7 +470,6 @@ class TestLindemannRate(FalloffRateTests, utilities.CanteraTest):
     # test Lindemann rate expressions
 
     _cls = ct.LindemannRate
-    _type = "Lindemann"
     _index = 7
     _parts = {
         "falloff_coeffs": [],
@@ -495,7 +495,6 @@ class TestTroeRate(FalloffRateTests, utilities.CanteraTest):
     # test Troe rate expressions
 
     _cls = ct.TroeRate
-    _type = "Troe"
     _index = 2
     _parts = {"falloff_coeffs": [0.7346, 94.0, 1756.0, 5182.0]}
     _input = {
@@ -528,7 +527,6 @@ class TestSriRate(FalloffRateTests, utilities.CanteraTest):
     # test SRI rate expressions
 
     _cls = ct.SriRate
-    _type = "SRI"
     _index = 8
     _parts = {"falloff_coeffs": [1.1, 700.0, 1234.0, 56.0, 0.7]}
     _input = {
@@ -550,7 +548,6 @@ class TestTsangRate(FalloffRateTests, utilities.CanteraTest):
     # test Tsang rate expressions
 
     _cls = ct.TsangRate
-    _type = "Tsang"
     _index = 9
     _parts = {"falloff_coeffs": [0.95, -1.0e-04]}
     _input = {
@@ -1264,7 +1261,7 @@ class TestTroe(ReactionTests, utilities.CanteraTest):
         }
     _3rd_body = ct.ThirdBody("(+M)", efficiencies={"AR": 0.7, "H2": 2.0, "H2O": 6.0})
     _index = 2
-    _rate_type = "Troe"
+    _rate_type = "falloff"
     _yaml = """
         equation: 2 OH (+ M) <=> H2O2 (+ M)  # Reaction 3
         type: falloff
@@ -1302,7 +1299,7 @@ class TestLindemann(ReactionTests, utilities.CanteraTest):
         }
     _3rd_body = ct.ThirdBody("(+M)", efficiencies={"AR": 0.7, "H2": 2.0, "H2O": 6.0})
     _index = 7
-    _rate_type = "Lindemann"
+    _rate_type = "falloff"
     _yaml = """
         equation: 2 OH (+ M) <=> H2O2 (+ M)  # Reaction 8
         duplicate: true
@@ -1337,7 +1334,7 @@ class TestChemicallyActivated(ReactionTests, utilities.CanteraTest):
         "high_P_rate_constant": {"A": 5.88E-14, "b": 6.721, "Ea": -12644997.768}
         }
     _index = 10
-    _rate_type = "Lindemann"
+    _rate_type = "chemically-activated"
     _yaml = """
         equation: H2O + OH (+M) <=> HO2 + H2 (+M)  # Reaction 11
         units: {length: cm, quantity: mol, activation-energy: cal/mol}

interfaces/cython/cantera/yaml2ck.py

@@ -428,69 +428,52 @@ def build_reactions_text(reactions: Iterable[ct.Reaction]):
                     )
                 )
 
-        elif reac.reaction_type.startswith("chemically-activated"):
+        elif reac.rate.type in ["falloff", "chemically-activated"]:
             rate = reac.rate
-            reaction_lines.append(
-                arrhenius_line.format(
-                    equation=reac.equation,
-                    max_reaction_length=max_reaction_length,
-                    A=rate.low_rate.pre_exponential_factor * unit_conversion_factor,
-                    b=rate.low_rate.temperature_exponent,
-                    E_a=rate.low_rate.activation_energy / CALORIES_CONSTANT,
-                )
-            )
-            unit_conversion_factor /= 1_000.0
-            reaction_lines.append(
-                high_line.format(
-                    A=rate.high_rate.pre_exponential_factor * unit_conversion_factor,
-                    b=rate.high_rate.temperature_exponent,
-                    E_a=rate.high_rate.activation_energy / CALORIES_CONSTANT,
-                )
-            )
-            if rate.type == "Troe":
-                reaction_lines.append(
-                    "TROE /"
-                    + " ".join(map(lambda s: format(s, ".7G"), rate.falloff_coeffs))
-                    + "/"
-                )
-            elif rate.type == "SRI":
-                reaction_lines.append(
-                    "SRI /"
-                    + " ".join(map(lambda s: format(s, ".7G"), rate.falloff_coeffs))
-                    + "/"
-                )
+            if reac.rate.type == "falloff":
+                rate1 = rate.high_rate
+                rate2 = rate.low_rate
+                unit_conversion_factor2 = unit_conversion_factor * 1_000.0
+                other_line = low_line
+            else:
+                rate1 = rate.low_rate
+                rate2 = rate.high_rate
+                unit_conversion_factor2 = unit_conversion_factor / 1_000.0
+                other_line = high_line
 
-        elif reac.reaction_type.startswith("falloff"):
-            rate = reac.rate
             reaction_lines.append(
                 arrhenius_line.format(
                     equation=reac.equation,
                     max_reaction_length=max_reaction_length,
-                    A=rate.high_rate.pre_exponential_factor * unit_conversion_factor,
-                    b=rate.high_rate.temperature_exponent,
-                    E_a=rate.high_rate.activation_energy / CALORIES_CONSTANT,
+                    A=rate1.pre_exponential_factor * unit_conversion_factor,
+                    b=rate1.temperature_exponent,
+                    E_a=rate1.activation_energy / CALORIES_CONSTANT,
                 )
             )
-            unit_conversion_factor *= 1_000.0
             reaction_lines.append(
-                low_line.format(
-                    A=rate.low_rate.pre_exponential_factor * unit_conversion_factor,
-                    b=rate.low_rate.temperature_exponent,
-                    E_a=rate.low_rate.activation_energy / CALORIES_CONSTANT,
+                other_line.format(
+                    A=rate2.pre_exponential_factor * unit_conversion_factor2,
+                    b=rate2.temperature_exponent,
+                    E_a=rate2.activation_energy / CALORIES_CONSTANT,
                 )
             )
-            if rate.type == "Troe":
+
+            if reac.rate.sub_type == "Troe":
                 reaction_lines.append(
                     "TROE /"
                     + " ".join(map(lambda s: format(s, ".7G"), rate.falloff_coeffs))
                     + "/"
                 )
-            elif rate.type == "SRI":
+            elif reac.rate.sub_type == "SRI":
                 reaction_lines.append(
                     "SRI /"
-                    + " ".join(map(lambda s: format(s, ".7G"), rate.falloff_coeffs))
+                        + " ".join(map(lambda s: format(s, ".7G"), rate.falloff_coeffs))
                     + "/"
                 )
+            elif reac.rate.sub_type != "Lindemann":
+                raise ValueError(
+                    f"Unable to convert reaction type: '{reac.reaction_type}'"
+                )
 
         else:
             raise ValueError(f"Unknown reaction type: '{reac.reaction_type}'")

src/kinetics/BulkKinetics.cpp

@@ -136,9 +136,14 @@ bool BulkKinetics::addReaction(shared_ptr<Reaction> r, bool resize)
     }
 
     shared_ptr<ReactionRate> rate = r->rate();
+    std::string rtype = rate->subType();
+    if (rtype == "") {
+        rtype = rate->type();
+    }
+
     // If necessary, add new MultiRate evaluator
-    if (m_bulk_types.find(rate->type()) == m_bulk_types.end()) {
-        m_bulk_types[rate->type()] = m_bulk_rates.size();
+    if (m_bulk_types.find(rtype) == m_bulk_types.end()) {
+        m_bulk_types[rtype] = m_bulk_rates.size();
         m_bulk_rates.push_back(rate->newMultiRate());
         m_bulk_rates.back()->resize(m_kk, nReactions(), nPhases());
     }
@@ -148,7 +153,7 @@ bool BulkKinetics::addReaction(shared_ptr<Reaction> r, bool resize)
     rate->setContext(*r, *this);
 
     // Add reaction rate to evaluator
-    size_t index = m_bulk_types[rate->type()];
+    size_t index = m_bulk_types[rtype];
     m_bulk_rates[index]->add(nReactions() - 1, *rate);
 
     // Add reaction to third-body evaluator
@@ -186,14 +191,19 @@ void BulkKinetics::modifyReaction(size_t i, shared_ptr<Reaction> rNew)
     Kinetics::modifyReaction(i, rNew);
 
     shared_ptr<ReactionRate> rate = rNew->rate();
+    std::string rtype = rate->subType();
+    if (rtype == "") {
+        rtype = rate->type();
+    }
+
     // Ensure that MultiRate evaluator is available
-    if (m_bulk_types.find(rate->type()) == m_bulk_types.end()) {
+    if (m_bulk_types.find(rtype) == m_bulk_types.end()) {
         throw CanteraError("BulkKinetics::modifyReaction",
-                "Evaluator not available for type '{}'.", rate->type());
+                "Evaluator not available for type '{}'.", rtype);
     }
 
     // Replace reaction rate to evaluator
-    size_t index = m_bulk_types[rate->type()];
+    size_t index = m_bulk_types[rtype];
     rate->setRateIndex(i);
     rate->setContext(*rNew, *this);
 

src/kinetics/InterfaceKinetics.cpp

@@ -428,15 +428,20 @@ bool InterfaceKinetics::addReaction(shared_ptr<Reaction> r_base, bool resize)
     rate->setRateIndex(nReactions() - 1);
     rate->setContext(*r_base, *this);
 
+    std::string rtype = rate->subType();
+    if (rtype == "") {
+        rtype = rate->type();
+    }
+
     // If necessary, add new interface MultiRate evaluator
-    if (m_interfaceTypes.find(rate->type()) == m_interfaceTypes.end()) {
-        m_interfaceTypes[rate->type()] = m_interfaceRates.size();
+    if (m_interfaceTypes.find(rtype) == m_interfaceTypes.end()) {
+        m_interfaceTypes[rtype] = m_interfaceRates.size();
         m_interfaceRates.push_back(rate->newMultiRate());
         m_interfaceRates.back()->resize(m_kk, nReactions(), nPhases());
     }
 
     // Add reaction rate to evaluator
-    size_t index = m_interfaceTypes[rate->type()];
+    size_t index = m_interfaceTypes[rtype];
     m_interfaceRates[index]->add(nReactions() - 1, *rate);
 
     return true;
@@ -450,7 +455,11 @@ void InterfaceKinetics::modifyReaction(size_t i, shared_ptr<Reaction> r_base)
     rate->setRateIndex(i);
     rate->setContext(*r_base, *this);
 
-    const auto& rtype = rate->type();
+    std::string rtype = rate->subType();
+    if (rtype == "") {
+        rtype = rate->type();
+    }
+
     // Ensure that interface MultiRate evaluator is available
     if (!m_interfaceTypes.count(rtype)) {
         throw CanteraError("InterfaceKinetics::modifyReaction",