Update ReactorSurface / generalize ReactorBase

include/cantera/clib/ctreactor.h

@@ -76,15 +76,9 @@ extern "C" {
     CANTERA_CAPI int wall_setVelocity(int i, int n);
     CANTERA_CAPI int wall_setEmissivity(int i, double epsilon);
 
-    CANTERA_CAPI int reactorsurface_new(const char* name);
-    CANTERA_CAPI int reactorsurface_del(int i);
-    CANTERA_CAPI int reactorsurface_name(int i, int len, char* nbuf);
-    CANTERA_CAPI int reactorsurface_setName(int i, const char* name);
     CANTERA_CAPI int reactorsurface_install(int i, int n);
-    CANTERA_CAPI int reactorsurface_setkinetics(int i, int n);
     CANTERA_CAPI double reactorsurface_area(int i);
     CANTERA_CAPI int reactorsurface_setArea(int i, double v);
-    CANTERA_CAPI int reactorsurface_addSensitivityReaction(int i, int rxn);
 
     CANTERA_CAPI int ct_clearReactors();
 

include/cantera/zeroD/Reactor.h

@@ -66,6 +66,10 @@ class Reactor : public ReactorBase
         return true;
     }
 
+    void setInitialVolume(double vol) override {
+        m_vol = vol;
+    }
+
     void setChemistry(bool cflag=true) override {
         m_chem = cflag;
     }
@@ -145,13 +149,11 @@ class Reactor : public ReactorBase
     //! Set the state of the reactor to correspond to the state vector *y*.
     virtual void updateState(double* y);
 
-    //! Number of sensitivity parameters associated with this reactor
+    //! Number of sensitivity parameters associated with this reactor.
     //! (including walls)
-    virtual size_t nSensParams() const;
+    size_t nSensParams() const override;
 
-    //! Add a sensitivity parameter associated with the reaction number *rxn*
-    //! (in the homogeneous phase).
-    virtual void addSensitivityReaction(size_t rxn);
+    void addSensitivityReaction(size_t rxn) override;
 
     //! Add a sensitivity parameter associated with the enthalpy formation of
     //! species *k* (in the homogeneous phase)
@@ -228,6 +230,8 @@ class Reactor : public ReactorBase
     virtual bool preconditionerSupported() const {return false;};
 
 protected:
+    //! @deprecated To be removed after %Cantera 3.2. Use constructor with
+    //!     Solution object instead.
     void setKinetics(Kinetics& kin) override;
 
     //! Return the index in the solution vector for this reactor of the species
@@ -272,7 +276,6 @@ class Reactor : public ReactorBase
 
     double m_Qdot = 0.0; //!< net heat transfer into the reactor, through walls [W]
 
-    double m_mass = 0.0; //!< total mass
     vector<double> m_work;
 
     //! Production rates of gas phase species on surfaces [kmol/s]
@@ -287,9 +290,6 @@ class Reactor : public ReactorBase
 
     vector<double> m_advancelimits; //!< Advance step limit
 
-    // Data associated each sensitivity parameter
-    vector<SensitivityParameter> m_sensParams;
-
     //! Vector of triplets representing the jacobian
     vector<Eigen::Triplet<double>> m_jac_trips;
 };

include/cantera/zeroD/ReactorBase.h

@@ -40,9 +40,9 @@
 };
 
 /**
- * Base class for stirred reactors. Allows using any substance model, with
- * arbitrary inflow, outflow, heat loss/gain, surface chemistry, and volume
- * change.
+ * Base class for reactor objects. Allows using any substance model, with arbitrary
+ * inflow, outflow, heat loss/gain, surface chemistry, and volume change, whenever
+ * defined.
  * @ingroup reactorGroup
  */
 class ReactorBase
@@ -87,9 +87,10 @@
     //! @name Methods to set up a simulation
     //! @{
 
-    //! Set the initial reactor volume. By default, the volume is 1.0 m^3.
-    void setInitialVolume(double vol) {
-        m_vol = vol;
+    //! Set the initial reactor volume.
+    virtual void setInitialVolume(double vol) {
+        throw NotImplementedError("ReactorBase::setInitialVolume",
+            "Volume is undefined for reactors of type '{}'.", type());
     }
 
     //! Enable or disable changes in reactor composition due to chemical reactions.
@@ -103,26 +104,23 @@
     }
 
     //! Connect an inlet FlowDevice to this reactor
-    void addInlet(FlowDevice& inlet);
+    virtual void addInlet(FlowDevice& inlet);
 
     //! Connect an outlet FlowDevice to this reactor
-    void addOutlet(FlowDevice& outlet);
+    virtual void addOutlet(FlowDevice& outlet);
 
-    //! Return a reference to the *n*-th inlet FlowDevice connected to this
-    //! reactor.
+    //! Return a reference to the *n*-th inlet FlowDevice connected to this reactor.
     FlowDevice& inlet(size_t n = 0);
 
-    //! Return a reference to the *n*-th outlet FlowDevice connected to this
-    //! reactor.
+    //! Return a reference to the *n*-th outlet FlowDevice connected to this reactor.
     FlowDevice& outlet(size_t n = 0);
 
     //! Return the number of inlet FlowDevice objects connected to this reactor.
     size_t nInlets() {
         return m_inlet.size();
     }
 
-    //! Return the number of outlet FlowDevice objects connected to this
-    //! reactor.
+    //! Return the number of outlet FlowDevice objects connected to this reactor.
     size_t nOutlets() {
         return m_outlet.size();
     }
@@ -138,15 +136,14 @@
      *  this reactor is to the right of the wall. This method is called
      *  automatically for both the left and right reactors by WallBase::install.
      */
-    void addWall(WallBase& w, int lr);
+    virtual void addWall(WallBase& w, int lr);
 
     //! Return a reference to the *n*-th Wall connected to this reactor.
     WallBase& wall(size_t n);
 
     virtual void addSurface(ReactorSurface* surf);
 
-    //! Return a reference to the *n*-th ReactorSurface connected to this
-    //! reactor
+    //! Return a reference to the *n*-th ReactorSurface connected to this reactor.
     ReactorSurface* surface(size_t n);
 
     //! Return the number of surfaces in a reactor
@@ -167,10 +164,13 @@
     //! reactor's current state.
     void restoreState();
 
-    //! Set the state of the reactor to correspond to the state of the
-    //! associated ThermoPhase object. This is the inverse of restoreState().
-    //! Calling this will trigger integrator reinitialization.
-    virtual void syncState();
+    //! Set the state of the reactor to the associated ThermoPhase object.
+    //! This method is the inverse of restoreState() and will trigger integrator
+    //! reinitialization.
+    //! The method needs to be implemented by a ReactorBase specialization.
+    virtual void syncState() {
+        throw NotImplementedError("ReactorBase::syncState");
+    }
 
     //! return a reference to the contents.
     ThermoPhase& contents() {
@@ -239,7 +239,7 @@
 
     //! Returns the mass (kg) of the reactor's contents.
     double mass() const {
-        return m_vol * density();
+        return m_mass;
     }
 
     //! Return the vector of species mass fractions.
@@ -268,6 +268,16 @@
     //! Set the ReactorNet that this reactor belongs to.
     void setNetwork(ReactorNet* net);
 
+    //! Add a sensitivity parameter associated with the reaction number *rxn*
+    virtual void addSensitivityReaction(size_t rxn) {
+        throw NotImplementedError("ReactorBase::addSensitivityReaction");
+    }
+
+    //! Number of sensitivity parameters associated with this reactor.
+    virtual size_t nSensParams() const {
+        return m_sensParams.size();
+    }
+
 protected:
     //! Specify the mixture contained in the reactor. Note that a pointer to
     //! this substance is stored, and as the integration proceeds, the state of
@@ -277,6 +287,8 @@
 
     //! Specify the kinetics manager for the reactor. Called by setSolution().
     //! @since New in %Cantera 3.1.
+    //! @deprecated  To be removed after %Cantera 3.2. Superseded by instantiation of
+    //!              ReactorBase with Solution object.
     virtual void setKinetics(Kinetics& kin) {
         throw NotImplementedError("ReactorBase::setKinetics");
     }
@@ -285,7 +297,8 @@
     size_t m_nsp = 0;
 
     ThermoPhase* m_thermo = nullptr;
-    double m_vol = 1.0; //!< Current volume of the reactor [m^3]
+    double m_vol = 0.0; //!< Current volume of the reactor [m^3]
+    double m_mass = 0.0; //!< Current mass of the reactor [kg]
     double m_enthalpy = 0.0; //!< Current specific enthalpy of the reactor [J/kg]
     double m_intEnergy = 0.0; //!< Current internal energy of the reactor [J/kg]
     double m_pressure = 0.0; //!< Current pressure in the reactor [Pa]
@@ -306,6 +319,9 @@
 
     //! Composite thermo/kinetics/transport handler
     shared_ptr<Solution> m_solution;
+
+    // Data associated each sensitivity parameter
+    vector<SensitivityParameter> m_sensParams;
 };
 }
 

include/cantera/zeroD/ReactorSurface.h

@@ -11,37 +11,22 @@
 namespace Cantera
 {
 
-class Kinetics;
 class SurfPhase;
 
 //! A surface where reactions can occur that is in contact with the bulk fluid of a
 //! Reactor.
-class ReactorSurface
+//! @ingroup reactorGroup
+class ReactorSurface : public ReactorBase
 {
 public:
-    ReactorSurface(const string& name="(none)") : m_name(name) {}
-    virtual ~ReactorSurface() = default;
-    ReactorSurface(const ReactorSurface&) = delete;
-    ReactorSurface& operator=(const ReactorSurface&) = delete;
+    ReactorSurface(shared_ptr<Solution> sol, const string& name="(none)");
+    using ReactorBase::ReactorBase; // inherit constructors
 
     //! String indicating the wall model implemented.
-    virtual string type() const {
+    string type() const override {
         return "ReactorSurface";
     }
 
-    //! Retrieve reactor surface name.
-    string name() const {
-        return m_name;
-    }
-
-    //! Set reactor surface name.
-    void setName(const string& name) {
-        m_name = name;
-    }
-
-    //! Set the default name of a wall. Returns `false` if it was previously set.
-    bool setDefaultName(map<string, int>& counts);
-
     //! Returns the surface area [m^2]
     double area() const;
 
@@ -50,7 +35,7 @@
 
     //! Accessor for the SurfPhase object
     SurfPhase* thermo() {
-        return m_thermo;
+        return m_surf;
     }
 
     //! Accessor for the InterfaceKinetics object
@@ -59,17 +44,31 @@
     }
 
     //! Set the InterfaceKinetics object for this surface
+    //! @deprecated To be removed after %Cantera 3.2. Use constructor with
+    //!     Solution object instead.
     void setKinetics(Kinetics* kin);
 
-    //! Set the reactor that this Surface interacts with
-    void setReactor(ReactorBase* reactor);
+    void addInlet(FlowDevice& inlet) override {
+        throw NotImplementedError("ReactorSurface::addInlet",
+            "Inlets are undefined for reactors of type '{}'.", type());
+    }
 
-    //! Number of sensitivity parameters associated with reactions on this
-    //! surface
-    size_t nSensParams() const {
-        return m_params.size();
+    void addOutlet(FlowDevice& outlet) override {
+        throw NotImplementedError("ReactorSurface::addOutlet",
+            "Outlets are undefined for reactors of type '{}'.", type());
     }
 
+    void addWall(WallBase& w, int lr) override {
+        throw NotImplementedError("ReactorSurface::addWall");
+    }
+
+    void addSurface(ReactorSurface* surf) override {
+        throw NotImplementedError("ReactorSurface::addSurface");
+    }
+
+    //! Set the reactor that this Surface interacts with
+    void setReactor(ReactorBase* reactor);
+
     //! Set the surface coverages. Array `cov` has length equal to the number of
     //! surface species.
     void setCoverages(const double* cov);
@@ -87,11 +86,9 @@
     //! Set the coverages and temperature in the surface phase object to the
     //! values for this surface. The temperature is set to match the bulk phase
     //! of the attached Reactor.
-    void syncState();
+    void syncState() override;
 
-    //! Enable calculation of sensitivities with respect to the rate constant
-    //! for reaction `i`.
-    void addSensitivityReaction(size_t i);
+    void addSensitivityReaction(size_t rxn) override;
 
     //! Set reaction rate multipliers. `params` is the global vector of
     //! sensitivity parameters. This function is called within
@@ -104,16 +101,22 @@
     void resetSensitivityParameters();
 
 protected:
-    string m_name;  //!< Reactor surface name.
-    bool m_defaultNameSet = false;  //!< `true` if default name has been previously set.
+    void setThermo(ThermoPhase& thermo) override {}
+
+    //! Set the InterfaceKinetics object for this surface.
+    //! Method is needed to prevent compiler warnings by disambiguating from the
+    //! non-protected variant.
+    //! @since New in %Cantera 3.2.
+    //! @deprecated To be removed after %Cantera 3.2. Use constructor with
+    //!     Solution object instead.
+    void setKinetics(Kinetics& kin) override;
 
     double m_area = 1.0;
 
-    SurfPhase* m_thermo = nullptr;
+    SurfPhase* m_surf = nullptr;
     Kinetics* m_kinetics = nullptr;
     ReactorBase* m_reactor = nullptr;
     vector<double> m_cov;
-    vector<SensitivityParameter> m_params;
 };
 
 }

include/cantera/zeroD/Reservoir.h

@@ -25,6 +25,8 @@
     }
 
     void initialize(double t0=0.0) override {}
+
+    void syncState() override {}
 };
 
 }