Update reactor API

include/cantera/clib/ctreactor.h

@@ -51,7 +51,9 @@ extern "C" {
     CANTERA_CAPI int flowdev_new(const char* type);
     CANTERA_CAPI int flowdev_del(int i);
     CANTERA_CAPI int flowdev_install(int i, int n, int m);
+    //! @deprecated To be removed after Cantera 3.0; replaced by flowdev_setPrimary
     CANTERA_CAPI int flowdev_setMaster(int i, int n);
+    CANTERA_CAPI int flowdev_setPrimary(int i, int n);
     CANTERA_CAPI double flowdev_massFlowRate(int i);
     CANTERA_CAPI int flowdev_setMassFlowCoeff(int i, double v);
     CANTERA_CAPI int flowdev_setValveCoeff(int i, double v);
@@ -62,8 +64,12 @@ extern "C" {
     CANTERA_CAPI int wall_new(const char* type);
     CANTERA_CAPI int wall_del(int i);
     CANTERA_CAPI int wall_install(int i, int n, int m);
+    //! @deprecated Only used by traditional MATLAB toolbox
     CANTERA_CAPI double wall_vdot(int i, double t);
+    CANTERA_CAPI double wall_expansionRate(int i);
+    //! @deprecated Only used by traditional MATLAB toolbox
     CANTERA_CAPI double wall_Q(int i, double t);
+    CANTERA_CAPI double wall_heatRate(int i);
     CANTERA_CAPI double wall_area(int i);
     CANTERA_CAPI int wall_setArea(int i, double v);
     CANTERA_CAPI int wall_setThermalResistance(int i, double rth);

include/cantera/numerics/Func1.h

@@ -132,7 +132,7 @@ class Func1
         return "functor";
     }
 
-    //! Returns a string describing the type of the function
+    //! Returns a string with the class name of the functor
     //! @since  New in Cantera 3.0.
     string typeName() const;
 

include/cantera/zeroD/FlowDevice.h

@@ -77,16 +77,43 @@ class FlowDevice
         return *m_out;
     }
 
+    //! Return current value of the pressure function.
+    /*!
+     * The mass flow rate [kg/s] is calculated given the pressure drop [Pa] and a
+     * coefficient set by a flow device specific function; unless a user-defined
+     * pressure function is set, this is the pressure difference across the device.
+     * The calculation of mass flow rate depends to the flow device.
+     * @since New in Cantera 3.0.
+     */
+    double evalPressureFunction();
+
     //! Set a function of pressure that is used in determining the
     //! mass flow rate through the device. The evaluation of mass flow
     //! depends on the derived flow device class.
     virtual void setPressureFunction(Func1* f);
 
+    //! Return current value of the time function.
+    /*!
+     * The mass flow rate [kg/s] is calculated for a Flow device, and multiplied by a
+     * function of time, which returns 1.0 unless a user-defined function is provided.
+     * The calculation of mass flow rate depends on the flow device.
+     * @since New in Cantera 3.0.
+     */
+    double evalTimeFunction();
+
     //! Set a function of time that is used in determining
     //! the mass flow rate through the device. The evaluation of mass flow
     //! depends on the derived flow device class.
     virtual void setTimeFunction(Func1* g);
 
+    //! Set current reactor network time
+    /*!
+     * @since New in Cantera 3.0.
+     */
+    void setSimTime(double time) {
+        m_time = time;
+    }
+
 protected:
     double m_mdot = Undef;
 
@@ -99,6 +126,9 @@ class FlowDevice
     //! Coefficient set by derived classes; used by updateMassFlowRate
     double m_coeff = 1.0;
 
+    //! Current reactor network time
+    double m_time = 0.;
+
 private:
     size_t m_nspin = 0;
     size_t m_nspout = 0;

include/cantera/zeroD/Reactor.h

@@ -261,8 +261,8 @@ class Reactor : public ReactorBase
     //! Update the state of SurfPhase objects attached to this reactor
     virtual void updateSurfaceState(double* y);
 
-    //! Update the state information needed by connected reactors and flow
-    //! devices. Called from updateState().
+    //! Update the state information needed by connected reactors, flow devices,
+    //! and reactor walls. Called from updateState().
     //! @param updatePressure  Indicates whether to update #m_pressure. Should
     //!     `true` for reactors where the pressure is a dependent property,
     //!     calculated from the state, and `false` when the pressure is constant

include/cantera/zeroD/ReactorDelegator.h

@@ -29,21 +29,21 @@ class ReactorAccessor
     virtual void setNEq(size_t n) = 0;
 
     //! Get the net rate of volume change (for example, from moving walls) [m^3/s]
-    virtual double vdot() const = 0;
+    virtual double expansionRate() const = 0;
 
     //! Set the net rate of volume change (for example, from moving walls) [m^3/s]
-    virtual void setVdot(double v) = 0;
+    virtual void setExpansionRate(double v) = 0;
 
     //! Get the net heat transfer rate (for example, through walls) into the
     //! reactor [W]. This value is initialized and calculated as part of
     //! Reactor::evalWalls().
-    virtual double qdot() const = 0;
+    virtual double heatRate() const = 0;
 
     //! Set the net heat transfer rate (for example, through walls) into the
     //! reactor [W]. For a value set using this method to affect the calculations done
     //! by Reactor::eval, this method should be called in either a "replace" or "after"
     //! delegate for Reactor::evalWalls().
-    virtual void setQdot(double q) = 0;
+    virtual void setHeatRate(double q) = 0;
 
     //! Set the state of the thermo object to correspond to the state of the reactor
     virtual void restoreThermoState() = 0;
@@ -160,19 +160,19 @@ class ReactorDelegator : public Delegator, public R, public ReactorAccessor
         R::m_nv = n;
     }
 
-    virtual double vdot() const override {
+    virtual double expansionRate() const override {
         return R::m_vdot;
     }
 
-    virtual void setVdot(double v) override {
+    virtual void setExpansionRate(double v) override {
         R::m_vdot = v;
     }
 
-    virtual double qdot() const override {
+    virtual double heatRate() const override {
         return R::m_Qdot;
     }
 
-    virtual void setQdot(double q) override {
+    virtual void setHeatRate(double q) override {
         R::m_Qdot = q;
     }
 

include/cantera/zeroD/ReactorNet.h

@@ -51,6 +51,14 @@ class ReactorNet : public FuncEval
     //! state as the initial condition.
     void setInitialTime(double time);
 
+    //! Get the initial value of the independent variable (typically time).
+    /*!
+     * @since New in Cantera 3.0.
+     */
+    double getInitialTime() const {
+        return m_initial_time;
+    }
+
     //! Get the maximum integrator step.
     double maxTimeStep() {
         return m_maxstep;
@@ -316,6 +324,9 @@ class ReactorNet : public FuncEval
     //! on the type of reactors in the network.
     double m_time = 0.0;
 
+    //! The initial value of the independent variable in the system.
+    double m_initial_time = 0.0;
+
     bool m_init = false;
     bool m_integrator_init = false; //!< True if integrator initialization is current
     size_t m_nv = 0;

include/cantera/zeroD/Wall.h

@@ -40,17 +40,44 @@ class WallBase
     /*!
      * This method is called by Reactor::evalWalls(). Base class method
      * does nothing (that is, constant volume), but may be overloaded.
+     * @deprecated To be removed after Cantera 3.0; replaceable by expansionRate.
      */
     virtual double vdot(double t) {
+        warn_deprecated("WallBase::vdot",
+            "To be removed after Cantera 3.0; replaceable by 'expansionRate'.");
+        return 0.0;
+    }
+
+    //! Rate of volume change (m^3/s) for the adjacent reactors at current reactor
+    //! network time.
+    /*!
+     * This method is called by Reactor::evalWalls(). Base class method
+     * does nothing (that is, constant volume), but may be overloaded.
+     * @since New in Cantera 3.0.
+     */
+    virtual double expansionRate() {
         return 0.0;
     }
 
     //! Heat flow rate through the wall (W).
     /*!
      * This method is called by Reactor::evalWalls(). Base class method
      * does nothing (that is, an adiabatic wall), but may be overloaded.
+     * @deprecated To be removed after Cantera 3.0; replaceable by heatRate.
      */
     virtual double Q(double t) {
+        warn_deprecated("WallBase::Q",
+            "To be removed after Cantera 3.0; replaceable by 'heatRate'.");
+        return 0.0;
+    }
+
+    //! Heat flow rate through the wall (W) at current reactor network time.
+    /*!
+     * This method is called by Reactor::evalWalls(). Base class method
+     * does nothing (that is, an adiabatic wall), but may be overloaded.
+     * @since New in Cantera 3.0.
+     */
+    virtual double heatRate() {
         return 0.0;
     }
 
@@ -83,12 +110,23 @@ class WallBase
         return *m_right;
     }
 
+    //! Set current reactor network time
+    /*!
+     * @since New in Cantera 3.0.
+     */
+    void setSimTime(double time) {
+        m_time = time;
+    }
+
 protected:
     ReactorBase* m_left = nullptr;
     ReactorBase* m_right = nullptr;
 
     std::vector<ReactorSurface> m_surf;
 
+    //! current reactor network time
+    double m_time = 0.0;
+
     double m_area = 1.0;
 };
 
@@ -108,6 +146,10 @@ class Wall : public WallBase
         return "Wall";
     }
 
+    //! Wall velocity \f$ v(t) \f$ at current reactor network time.
+    //! @since New in Cantera 3.0.
+    double velocity() const;
+
     //! Set the wall velocity to a specified function of time, \f$ v(t) \f$.
     void setVelocity(Func1* f=0) {
         if (f) {
@@ -125,9 +167,29 @@ class Wall : public WallBase
      * area, and *F(t)* is a specified function of time. Positive values for
      * `vdot` correspond to increases in the volume of reactor on left, and
      * decreases in the volume of the reactor on the right.
+     * @deprecated Still used by traditional MATLAB toolbox; replaceable by
+     *      expansionRate.
      */
     virtual double vdot(double t);
 
+    //! Rate of volume change (m^3/s) for the adjacent reactors.
+    /*!
+     * The volume rate of change is given by
+     * \f[
+     *     \dot V = K A (P_{left} - P_{right}) + F(t)
+     * \f]
+     * where *K* is the specified expansion rate coefficient, *A* is the wall area,
+     * and and *F(t)* is a specified function evaluated at the current network time.
+     * Positive values for `expansionRate` correspond to increases in the volume of
+     * reactor on left, and decreases in the volume of the reactor on the right.
+     * @since New in Cantera 3.0.
+     */
+    virtual double expansionRate();
+
+    //! Heat flux function \f$ q_0(t) \f$ evaluated at current reactor network time.
+    //! @since New in Cantera 3.0.
+    double heatFlux() const;
+
     //! Specify the heat flux function \f$ q_0(t) \f$.
     void setHeatFlux(Func1* q) {
         m_qf = q;
@@ -142,9 +204,23 @@ class Wall : public WallBase
      * where *h* is the heat transfer coefficient, *A* is the wall area, and
      * *G(t)* is a specified function of time. Positive values denote a flux
      * from left to right.
+     * @deprecated Still used by traditional MATLAB toolbox; replaceable by heatRate.
      */
     virtual double Q(double t);
 
+    //! Heat flow rate through the wall (W).
+    /*!
+     * The heat flux is given by
+     * \f[
+     *     Q = h A (T_{left} - T_{right}) + A G(t)
+     * \f]
+     * where *h* is the heat transfer coefficient, *A* is the wall area, and
+     * *G(t)* is a specified function of time evaluated at the current network
+     * time. Positive values denote a flux from left to right.
+     * @since New in Cantera 3.0.
+     */
+    virtual double heatRate();
+
     void setThermalResistance(double Rth) {
         m_rrth = 1.0/Rth;
     }

include/cantera/zeroD/flowControllers.h

@@ -57,7 +57,7 @@ class MassFlowController : public FlowDevice
 
 /**
  * A class for flow controllers where the flow rate is equal to the flow rate
- * of a "master" mass flow controller plus a correction proportional to the
+ * of a primary mass flow controller plus a correction proportional to the
  * pressure difference between the inlet and outlet.
  */
 class PressureController : public FlowDevice
@@ -69,15 +69,21 @@ class PressureController : public FlowDevice
         return "PressureController";
     }
 
-
     virtual bool ready() {
-        return FlowDevice::ready() && m_master != 0;
+        return FlowDevice::ready() && m_primary != 0;
     }
 
-    void setMaster(FlowDevice* master) {
-        m_master = master;
+    //! Set the primary mass flow controller.
+    /*!
+     * @since New in Cantera 3.0.
+     */
+    void setPrimary(FlowDevice* primary) {
+        m_primary = primary;
     }
 
+    //! @deprecated To be removed after Cantera 3.0; replaced by setPrimary.
+    void setMaster(FlowDevice* master);
+
     virtual void setTimeFunction(Func1* g) {
         throw NotImplementedError("PressureController::setTimeFunction");
     }
@@ -86,11 +92,11 @@ class PressureController : public FlowDevice
     //! rate
     /*!
      * *c* has units of kg/s/Pa. The mass flow rate is computed as:
-     * \f[\dot{m} = \dot{m}_{master} + c f(\Delta P) \f]
+     * \f[\dot{m} = \dot{m}_{primary} + c f(\Delta P) \f]
      * where *f* is a functions of pressure drop that is set by
      * `setPressureFunction`. If no functions is specified, the mass flow
      * rate defaults to:
-     * \f[\dot{m} = \dot{m}_{master} + c \Delta P \f]
+     * \f[\dot{m} = \dot{m}_{primary} + c \Delta P \f]
      */
     void setPressureCoeff(double c) {
         m_coeff = c;
@@ -104,7 +110,7 @@ class PressureController : public FlowDevice
     virtual void updateMassFlowRate(double time);
 
 protected:
-    FlowDevice* m_master = nullptr;
+    FlowDevice* m_primary = nullptr;
 };
 
 //! Supply a mass flow rate that is a function of the pressure drop across the