Add wrappers for Extensible...MoleReactor, update docs, comment fixes.

doc/sphinx/cython/zerodim.rst

@@ -90,6 +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
 -----
 

interfaces/cython/cantera/reactor.pyx

@@ -603,6 +603,38 @@ cdef class ExtensibleIdealGasConstPressureReactor(ExtensibleReactor):
     reactor_type = "ExtensibleIdealGasConstPressureReactor"
 
 
+cdef class ExtensibleMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `MoleReactor` class.
+    """
+    reactor_type = "ExtensibleMoleReactor"
+
+
+cdef class ExtensibleIdealGasMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `IdealGasMoleReactor` class.
+    """
+    reactor_type = "ExtensibleIdealGasMoleReactor"
+
+
+cdef class ExtensibleConstPressureMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `ConstPressureMoleReactor` class.
+    """
+    reactor_type = "ExtensibleConstPressureMoleReactor"
+
+
+cdef class ExtensibleIdealGasConstPressureMoleReactor(ExtensibleReactor):
+    """
+    A variant of `ExtensibleReactor` where the base behavior corresponds to the
+    `IdealGasConstPressureMoleReactor` class.
+    """
+    reactor_type = "ExtensibleIdealGasConstPressureMoleReactor"
+
+
 cdef class ReactorSurface:
     """
     Represents a surface in contact with the contents of a reactor.

src/zeroD/ConstPressureMoleReactor.cpp

@@ -23,9 +23,9 @@ void ConstPressureMoleReactor::getState(double* y)
                            "Error: reactor is empty.");
     }
     m_thermo->restoreState(m_state);
-    // get mass for calculations
+    // set mass to be used in getMoles function
     m_mass = m_thermo->density() * m_vol;
-    // set the first component to the temperature
+    // set the first array element to enthalpy
     y[0] = m_thermo->enthalpy_mass() * m_thermo->density() * m_vol;
     // get moles of species in remaining state
     getMoles(y + m_sidx);

src/zeroD/ReactorFactory.cpp

@@ -40,6 +40,14 @@ ReactorFactory::ReactorFactory()
         []() { return new ReactorDelegator<ConstPressureReactor>(); });
     reg("ExtensibleIdealGasConstPressureReactor",
         []() { return new ReactorDelegator<IdealGasConstPressureReactor>(); });
+    reg("ExtensibleMoleReactor",
+        []() { return new ReactorDelegator<MoleReactor>(); });
+    reg("ExtensibleConstPressureMoleReactor",
+        []() { return new ReactorDelegator<ConstPressureMoleReactor>(); });
+    reg("ExtensibleIdealGasMoleReactor",
+        []() { return new ReactorDelegator<IdealGasMoleReactor>(); });
+    reg("ExtensibleIdealGasConstPressureMoleReactor",
+        []() { return new ReactorDelegator<IdealGasConstPressureMoleReactor>(); });
     reg("IdealGasConstPressureMoleReactor", []() { return new
         IdealGasConstPressureMoleReactor(); });
     reg("IdealGasMoleReactor", []() { return new IdealGasMoleReactor(); });

test/python/test_reactor.py

@@ -222,8 +222,8 @@ def integrate(atol, rtol):
         n_baseline = integrate(1e-10, 1e-20)
         n_rtol = integrate(5e-7, 1e-20)
         n_atol = integrate(1e-10, 1e-5)
-        self.assertTrue(n_baseline > n_rtol, f"{n_baseline} is less than {n_rtol}")
-        self.assertTrue(n_baseline > n_atol, f"{n_baseline} is less than {n_atol}")
+        assert n_baseline > n_rtol
+        assert n_baseline > n_atol
 
     def test_advance_limits(self):
         P0 = 10 * ct.one_atm
@@ -825,7 +825,8 @@ def test_mole_reactor_surface_chem(self):
         net2 = ct.ReactorNet([r2,])
         net1.rtol = net2.rtol = 1e-9
         net1.atol = net2.atol = 1e-18
-        for i in np.arange(0.1, 1.1, 0.1):
+        # steady state occurs at ~0.002 seconds
+        for i in np.linspace(0, 0.0025, 50)[1:]:
             net1.advance(i)
             net2.advance(i)
             self.assertArrayNear(r1.thermo.Y, r2.thermo.Y, rtol=5e-4, atol=1e-6)