Wrap up GasKinetics

doc/sphinx/cython/kinetics.rst

@@ -20,8 +20,10 @@ InterfaceKinetics
 Reactions
 ---------
 
-These classes contain the definition of a single reaction and its associated
-rate expression, independent of a specific `Kinetics` object.
+These classes contain the definition of a single reaction, independent of a specific
+`Kinetics` object. For legacy objects (CTI/XML input), each class integrates associated
+rate expressions, whereas for the new, YAML-based implementation, reaction rate
+evaluation is handled by dedicated `ReactionRate` objects.
 
 Reaction
 ^^^^^^^^
@@ -73,26 +75,83 @@ BlowersMaselInterfaceReaction
 .. autoclass:: BlowersMaselInterfaceReaction(reactants='', products='')
    :no-undoc-members:
 
-Auxilliary Reaction Data
-------------------------
+Reaction Rates
+---------------------------------------
+
+ReactionRate
+^^^^^^^^^^^^
+.. autoclass:: ReactionRate()
+
+ArrheniusRate
+^^^^^^^^^^^^^
+.. autoclass:: ArrheniusRate(A, b, Ea)
+   :no-undoc-members:
+
+BlowersMaselRate
+^^^^^^^^^^^^^^^^
+.. autoclass:: BlowersMaselRate(A, b, Ea, w)
+   :no-undoc-members:
+
+FalloffRate
+^^^^^^^^^^^
+.. autoclass:: FalloffRate()
+   :no-undoc-members:
+
+LindemannRate
+^^^^^^^^^^^^^
+.. autoclass:: LindemannRate(low, high, falloff_coeffs)
+   :no-undoc-members:
+
+TroeRate
+^^^^^^^^
+.. autoclass:: TroeRate(low, high, falloff_coeffs)
+   :no-undoc-members:
+
+SriRate
+^^^^^^^
+.. autoclass:: SriRate(low, high, falloff_coeffs)
+   :no-undoc-members:
+
+TsangRate
+^^^^^^^^^
+.. autoclass:: TsangRate(low, high, falloff_coeffs)
+   :no-undoc-members:
+
+PlogRate
+^^^^^^^^
+.. autoclass:: PlogRate(rates)
+   :no-undoc-members:
+
+ChebyshevRate
+^^^^^^^^^^^^^
+.. autoclass:: ChebyshevRate(temperature_range, pressure_range, data)
+   :no-undoc-members:
+
+CustomRate
+^^^^^^^^^^
+.. autoclass:: CustomRate(k)
+   :no-undoc-members:
+
+Auxilliary Reaction Data (legacy only)
+--------------------------------------
 
 Arrhenius
 ^^^^^^^^^
 .. autoclass:: Arrhenius(A, b, E)
 
 Falloff
 ^^^^^^^
-.. autoclass:: Falloff(coeffs=(), init=True)
+.. autoclass:: Falloff(params=(), init=True)
    :no-undoc-members:
 
 TroeFalloff
 ^^^^^^^^^^^
-.. autoclass:: TroeFalloff(coeffs=(), init=True)
+.. autoclass:: TroeFalloff(params=(), init=True)
    :no-undoc-members:
 
 SriFalloff
 ^^^^^^^^^^
-.. autoclass:: SriFalloff(coeffs=(), init=True)
+.. autoclass:: SriFalloff(params=(), init=True)
    :no-undoc-members:
 
 BlowersMasel

include/cantera/base/Units.h

@@ -59,6 +59,10 @@ class Units
 
     bool operator==(const Units& other) const;
 
+    //! Return dimension of primary unit component
+    //! ("mass", "length", "time", "temperature", "current" or "quantity")
+    double dimension(const std::string& primary) const;
+
 private:
     //! Scale the unit by the factor `k`
     void scale(double k) { m_factor *= k; }
@@ -77,6 +81,56 @@ class Units
 };
 
 
+//! Unit aggregation utility
+/*!
+ *  Provides functions for updating and calculating effective units from a stack
+ *  of unit-exponent pairs. Matching units are aggregated, where a standard unit
+ *  simplifies access when joining exponents. The utility is used in the context
+ *  of effective reaction rate units.
+ *
+ * @internal Helper utility class.
+ *
+ * @warning This class is an experimental part of the %Cantera API and
+ *    may be changed or removed without notice.
+ */
+struct UnitStack
+{
+    UnitStack(const Units& standardUnits) {
+        stack.reserve(2); // covers memory requirements for most applications
+        stack.emplace_back(standardUnits, 0.);
+    }
+
+    //! Alternative constructor allows for direct assignment of vector
+    UnitStack(std::initializer_list<std::pair<Units, double>> units)
+        : stack(units) {}
+
+    //! Size of UnitStack
+    int size() const { return stack.size(); }
+
+    //! Get standard unit used by UnitStack
+    Units standardUnits() const;
+
+    //! Set standard units
+    void setStandardUnits(Units& standardUnits);
+
+    //! Effective exponent of standard unit
+    double standardExponent() const;
+
+    //! Join (update) exponent of standard units, where the updated exponent is
+    //! the sum of the pre-existing exponent and the exponent passed as the argument.
+    void join(double exponent);
+
+    //! Update exponent of item with matching units; if it does not exist,
+    //! add unit-exponent pair at end of stack
+    void update(const Units& units, double exponent);
+
+    //! Calculate product of units-exponent stack
+    Units product() const;
+
+    std::vector<std::pair<Units, double>> stack; //!< Stack uses vector of pairs
+};
+
+
 //! Unit conversion utility
 /*!
  * Provides functions for converting dimensional values from a given unit system.

include/cantera/base/global.h

@@ -119,6 +119,11 @@ std::string gitCommit();
  */
 std::string canteraRoot();
 
+//! Returns true if Cantera was compiled in debug mode. Used for handling some cases
+//! where behavior tested in the test suite changes depending on whether the `NDEBUG`
+//! preprocessor macro is defined.
+bool debugModeEnabled();
+
 /*!
  * @defgroup logs Diagnostic Output
  *

include/cantera/base/utilities.h

@@ -188,6 +188,19 @@ const U& getValue(const std::map<T, U>& m, const T& key, const U& default_val) {
     return (iter == m.end()) ? default_val : iter->second;
 }
 
+//! A macro for generating member function detectors, which can then be used in
+//! combination with `std::enable_if` to allow selection of a particular template
+//! specialization based on the presence of that member function. See MultiBulkRate for
+//! examples of use.
+#define CT_DEFINE_HAS_MEMBER(detector_name, func_name)                   \
+    template <typename T>                                                \
+    struct detector_name {                                               \
+        typedef char (& yes)[1], (& no)[2];                              \
+        template <typename C> static yes check(decltype(&C::func_name)); \
+        template <typename> static no check(...);                        \
+        static bool const value = sizeof(check<T>(0)) == sizeof(yes);    \
+    };
+
 }
 
 #endif

include/cantera/cython/wrappers.h

@@ -170,6 +170,8 @@ KIN_1D(getDeltaSSEnthalpy)
 KIN_1D(getDeltaSSGibbs)
 KIN_1D(getDeltaSSEntropy)
 
+KIN_1D(getThirdBodyConcentrations)
+
 KIN_1D(getCreationRates)
 KIN_1D(getDestructionRates)
 KIN_1D(getNetProductionRates)