Implementation of MoleReactor and ConstantPressureMoleReactor

doc/sphinx/cython/zerodim.rst

@@ -42,6 +42,10 @@ Reactor
 ^^^^^^^
 .. autoclass:: Reactor
 
+MoleReactor
+^^^^^^^^^^^
+.. autoclass:: MoleReactor(contents=None, *, name=None, energy='on')
+
 IdealGasReactor
 ^^^^^^^^^^^^^^^
 .. autoclass:: IdealGasReactor(contents=None, *, name=None, energy='on')
@@ -54,6 +58,10 @@ ConstPressureReactor
 ^^^^^^^^^^^^^^^^^^^^
 .. autoclass:: ConstPressureReactor(contents=None, *, name=None, energy='on')
 
+ConstPressureMoleReactor
+^^^^^^^^^^^^^^^^^^^^^^^^
+.. autoclass:: ConstPressureMoleReactor(contents=None, *, name=None, energy='on')
+
 IdealGasConstPressureReactor
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 .. autoclass:: IdealGasConstPressureReactor(contents=None, *, name=None, energy='on')
@@ -82,6 +90,22 @@ ExtensibleIdealGasConstPressureReactor
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 .. autoclass:: ExtensibleIdealGasConstPressureReactor(contents=None, *, name=None, energy='on')
 
+ExtensibleMoleReactor
+^^^^^^^^^^^^^^^^^^^^^
+.. autoclass:: ExtensibleMoleReactor(contents=None, *, name=None, energy='on')
+
+ExtensibleIdealGasMoleReactor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+.. autoclass:: ExtensibleIdealGasMoleReactor(contents=None, *, name=None, energy='on')
+
+ExtensibleConstPressureMoleReactor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+.. autoclass:: ExtensibleConstPressureMoleReactor(contents=None, *, name=None, energy='on')
+
+ExtensibleIdealGasConstPressureMoleReactor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+.. autoclass:: ExtensibleIdealGasConstPressureMoleReactor(contents=None, *, name=None, energy='on')
+
 Walls
 -----
 

include/cantera/zeroD/ConstPressureMoleReactor.h

@@ -0,0 +1,46 @@
+//! @file ConstPressureMoleReactor.h
+
+// This file is part of Cantera. See License.txt in the top-level directory or
+// at https://cantera.org/license.txt for license and copyright information.
+
+#ifndef CT_CONSTPRESSMOLE_REACTOR_H
+#define CT_CONSTPRESSMOLE_REACTOR_H
+
+#include "cantera/zeroD/MoleReactor.h"
+
+namespace Cantera
+{
+
+/*!
+ * ConstPressureMoleReactor is a class for constant-pressure reactors
+ * which use a state of moles.
+ * @since New in Cantera 3.0
+ */
+class ConstPressureMoleReactor : public MoleReactor
+{
+public:
+    ConstPressureMoleReactor() {}
+
+    virtual std::string type() const {
+        return "ConstPressureMoleReactor";
+    };
+
+    virtual size_t componentIndex(const std::string& nm) const;
+
+    virtual std::string componentName(size_t k);
+
+    virtual void getState(double* y);
+
+    virtual void initialize(double t0 = 0.0);
+
+    virtual void eval(double t, double* LHS, double* RHS);
+
+    virtual void updateState(double* y);
+
+protected:
+    const size_t m_sidx = 1;
+};
+
+}
+
+#endif

include/cantera/zeroD/IdealGasConstPressureMoleReactor.h

@@ -6,7 +6,7 @@
 #ifndef CT_IDEALGASCONSTPRESSMOLE_REACTOR_H
 #define CT_IDEALGASCONSTPRESSMOLE_REACTOR_H
 
-#include "cantera/zeroD/MoleReactor.h"
+#include "cantera/zeroD/ConstPressureMoleReactor.h"
 
 namespace Cantera
 {
@@ -15,7 +15,7 @@ namespace Cantera
  * IdealGasConstPressureMoleReactor is a class for ideal gas constant-pressure reactors
  * which use a state of moles.
  */
-class IdealGasConstPressureMoleReactor : public MoleReactor
+class IdealGasConstPressureMoleReactor : public ConstPressureMoleReactor
 {
 public:
     IdealGasConstPressureMoleReactor() {}
@@ -47,8 +47,6 @@ class IdealGasConstPressureMoleReactor : public MoleReactor
 
 protected:
     vector_fp m_hk; //!< Species molar enthalpies
-
-    const size_t m_sidx = 1;
 };
 
 }

include/cantera/zeroD/MoleReactor.h

@@ -13,8 +13,7 @@ namespace Cantera
 
 /*!
  * MoleReactor is meant to serve the same purpose as the reactor class but with a state
- * vector composed of moles. It is currently not functional and only serves as a base
- * class for other reactors.
+ * vector composed of moles. It also serves as the base class for other mole reactors.
  */
 class MoleReactor : public Reactor
 {
@@ -27,19 +26,25 @@ class MoleReactor : public Reactor
 
     virtual void initialize(double t0 = 0.0);
 
-    virtual void eval(double t, double* LHS, double* RHS) {
-        throw NotImplementedError("MoleReactor::eval()");
-    }
+    virtual void getState(double* y);
 
-    size_t componentIndex(const std::string& nm) const {
-        throw NotImplementedError("MoleReactor::componentIndex");
-    }
+    virtual void updateState(double* y);
 
-    std::string componentName(size_t k) {
-        throw NotImplementedError("MoleReactor::componentName");
-    }
+    virtual void eval(double t, double* LHS, double* RHS);
+
+    size_t componentIndex(const std::string& nm) const;
+
+    std::string componentName(size_t k);
 
 protected:
+    //! Get moles of the system from mass fractions stored by thermo object
+    //! @param y vector for moles to be put into
+    virtual void getMoles(double* y);
+
+    //! Set internal mass variable based on moles given
+    //! @param y vector of moles of the system
+    virtual void setMassFromMoles(double* y);
+
     virtual void evalSurfaces(double* LHS, double* RHS, double* sdot);
 
     virtual void updateSurfaceState(double* y);

interfaces/cython/cantera/reactor.pxd

@@ -193,12 +193,18 @@ cdef class Reactor(ReactorBase):
     cdef CxxReactor* reactor
     cdef object _kinetics
 
+cdef class MoleReactor(Reactor):
+    pass
+
 cdef class Reservoir(ReactorBase):
     pass
 
 cdef class ConstPressureReactor(Reactor):
     pass
 
+cdef class ConstPressureMoleReactor(Reactor):
+    pass
+
 cdef class IdealGasReactor(Reactor):
     pass
 

interfaces/cython/cantera/reactor.pyx

@@ -369,6 +369,16 @@ cdef class Reactor(ReactorBase):
             limit = -1.
         self.reactor.setAdvanceLimit(stringify(name), limit)
 
+cdef class MoleReactor(Reactor):
+    """
+    A homogeneous zero-dimensional reactor with a mole based state vector. By default,
+    they are closed (no inlets or outlets), have fixed volume, and have adiabatic,
+    chemically-inert walls. These properties may all be changed by adding
+    appropriate components such as `Wall`, `MassFlowController` and `Valve`.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "MoleReactor"
 
 cdef class Reservoir(ReactorBase):
     """
@@ -386,6 +396,15 @@ cdef class ConstPressureReactor(Reactor):
     """
     reactor_type = "ConstPressureReactor"
 
+cdef class ConstPressureMoleReactor(Reactor):
+    """A homogeneous, constant pressure, zero-dimensional reactor with a mole based
+    state vector. The volume of the reactor changes as a function of time in order to
+    keep the pressure constant.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "ConstPressureMoleReactor"
+
 
 cdef class IdealGasReactor(Reactor):
     """ A constant volume, zero-dimensional reactor for ideal gas mixtures. """
@@ -613,6 +632,46 @@ cdef class ExtensibleIdealGasConstPressureReactor(ExtensibleReactor):
     reactor_type = "ExtensibleIdealGasConstPressureReactor"
 
 
+cdef class ExtensibleMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `MoleReactor` class.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "ExtensibleMoleReactor"
+
+
+cdef class ExtensibleIdealGasMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `IdealGasMoleReactor` class.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "ExtensibleIdealGasMoleReactor"
+
+
+cdef class ExtensibleConstPressureMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `ConstPressureMoleReactor` class.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "ExtensibleConstPressureMoleReactor"
+
+
+cdef class ExtensibleIdealGasConstPressureMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `IdealGasConstPressureMoleReactor` class.
+
+    .. versionadded:: 3.0
+    """
+    reactor_type = "ExtensibleIdealGasConstPressureMoleReactor"
+
+
 cdef class ReactorSurface:
     """
     Represents a surface in contact with the contents of a reactor.