[Python] Implementing ThermoPhase properties for setting / getting state

interfaces/cython/cantera/_cantera.pxd

@@ -254,6 +254,7 @@ cdef class _SolutionBase:
     cdef CxxThermoPhase* thermo
     cdef CxxKinetics* kinetics
     cdef CxxTransport* transport
+    cdef int thermoBasis
 
 cdef class Mixture:
     cdef CxxMultiPhase* mix

interfaces/cython/cantera/thermo.pyx

@@ -1,13 +1,51 @@
 cdef enum ThermoBasis:
-    mass = 0
-    molar = 1
+    massBasis = 0
+    molarBasis = 1
 
 ctypedef void (*thermoMethod1d)(CxxThermoPhase*, double*) except +
 
 cdef class ThermoPhase(_SolutionBase):
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+        self.thermoBasis = massBasis
+
     def report(self, show_thermo=True):
         return pystr(self.thermo.report(bool(show_thermo)))
 
+    def __call__(self):
+        print(self.report())
+
+    property basis:
+        def __get__(self):
+            if self.thermoBasis == massBasis:
+                return 'mass'
+            else:
+                return 'molar'
+
+        def __set__(self, value):
+            if value == 'mass':
+                self.thermoBasis = massBasis
+            elif value == 'molar':
+                self.thermoBasis = molarBasis
+            else:
+                raise ValueError("Valid choices are 'mass' or 'molar'.")
+
+    cdef double _massFactor(self):
+        """ Conversion factor from current basis to kg """
+        if self.thermoBasis == molarBasis:
+            return self.thermo.meanMolecularWeight()
+        else:
+            return 1.0
+
+    cdef double _moleFactor(self):
+        """ Conversion factor from current basis to moles """
+        if self.thermoBasis == massBasis:
+            return 1.0/self.thermo.meanMolecularWeight()
+        else:
+            return 1.0
+
+    ####### Composition, species, and elements ########
+
     property nElements:
         def __get__(self):
             return self.thermo.nElements()
@@ -28,17 +66,12 @@ cdef class ThermoPhase(_SolutionBase):
     def speciesIndex(self, name):
         return self.thermo.speciesIndex(stringify(name))
 
-    property P:
-        def __get__(self):
-            return self.thermo.pressure()
-
-    property T:
-        def __get__(self):
-            return self.thermo.temperature()
-
-    property rho:
-        def __get__(self):
-            return self.thermo.density()
+    def nAtoms(self, species, element):
+        if isinstance(element, str):
+            element = self.elementIndex(element)
+        if isinstance(species, str):
+            species = self.speciesIndex(species)
+        return self.thermo.nAtoms(species, element)
 
     cdef np.ndarray _getArray1(self, thermoMethod1d method):
         cdef np.ndarray[np.double_t, ndim=1] data = np.empty(self.nSpecies)
@@ -57,6 +90,9 @@ cdef class ThermoPhase(_SolutionBase):
         def __get__(self):
             return self._getArray1(thermo_getMolecularWeights)
 
+    def molecularWeight(self, int k):
+        return self.thermo.molecularWeight(k)
+
     property Y:
         def __get__(self):
             return self._getArray1(thermo_getMassFractions)
@@ -66,8 +102,11 @@ cdef class ThermoPhase(_SolutionBase):
             else:
                 self._setArray1(thermo_setMassFractions, Y)
 
-    def massFraction(self, int k):
-        return self.thermo.massFraction(k)
+    def massFraction(self, species):
+        if isinstance(species, str):
+            return self.thermo.massFraction(stringify(species))
+        else:
+            return self.thermo.massFraction(<int?>species)
 
     property X:
         def __get__(self):
@@ -78,8 +117,11 @@ cdef class ThermoPhase(_SolutionBase):
             else:
                 self._setArray1(thermo_setMoleFractions, X)
 
-    def moleFraction(self, int k):
-        return self.thermo.moleFraction(k)
+    def moleFraction(self, species):
+        if isinstance(species, str):
+            return self.thermo.moleFraction(stringify(species))
+        else:
+            return self.thermo.moleFraction(<int?>species)
 
     property concentrations:
         def __get__(self):
@@ -87,6 +129,200 @@ cdef class ThermoPhase(_SolutionBase):
         def __set__(self, C):
             self._setArray1(thermo_setConcentrations, C)
 
+    ######## Read-only thermodynamic properties ########
+
+    property P:
+        def __get__(self):
+            return self.thermo.pressure()
+
+    property T:
+        def __get__(self):
+            return self.thermo.temperature()
+
+    property density:
+        def __get__(self):
+            return self.thermo.density() / self._massFactor()
+    property density_mass:
+        def __get__(self):
+            return self.thermo.density()
+    property density_mole:
+        def __get__(self):
+            return self.thermo.molarDensity()
+
+    property v:
+        def __get__(self):
+            return self._massFactor() / self.thermo.density()
+    property volume_mass:
+        def __get__(self):
+            return 1.0 / self.thermo.density()
+    property volume_mole:
+        def __get__(self):
+            return self.thermo.molarVolume()
+
+    property u:
+        def __get__(self):
+            return self.thermo.intEnergy_mole() * self._moleFactor()
+    property intEnergy_mole:
+        def __get__(self):
+            return self.thermo.intEnergy_mole()
+    property intEnergy_mass:
+        def __get__(self):
+            return self.thermo.intEnergy_mass()
+
+    property h:
+        def __get__(self):
+            return self.thermo.enthalpy_mole() * self._moleFactor()
+    property enthalpy_mole:
+        def __get__(self):
+            return self.thermo.enthalpy_mole()
+    property enthalpy_mass:
+        def __get__(self):
+            return self.thermo.enthalpy_mass()
+
+    property s:
+        def __get__(self):
+            return self.thermo.entropy_mole() * self._moleFactor()
+    property entropy_mole:
+        def __get__(self):
+            return self.thermo.entropy_mole()
+    property entropy_mass:
+        def __get__(self):
+            return self.thermo.entropy_mass()
+
+    property g:
+        def __get__(self):
+            return self.thermo.gibbs_mole() * self._moleFactor()
+    property gibbs_mole:
+        def __get__(self):
+            return self.thermo.gibbs_mole()
+
+    property gibbs_mass:
+        def __get__(self):
+            return self.thermo.gibbs_mass()
+
+    property cv:
+        def __get__(self):
+            return self.thermo.cv_mole() * self._moleFactor()
+    property cv_mole:
+        def __get__(self):
+            return self.thermo.cv_mole()
+    property cv_mass:
+        def __get__(self):
+            return self.thermo.cv_mass()
+
+    property cp:
+        def __get__(self):
+            return self.thermo.cp_mole() * self._moleFactor()
+    property cp_mole:
+        def __get__(self):
+            return self.thermo.cp_mole()
+    property cp_mass:
+        def __get__(self):
+            return self.thermo.cp_mass()
+
+    ######## Methods to get/set the complete thermodynamic state ########
+
+    property TD:
+        def __get__(self):
+            return self.T, self.density
+        def __set__(self, values):
+            self.thermo.setState_TR(values[0], values[1] * self._massFactor())
+
+    property TDX:
+        def __get__(self):
+            return self.T, self.density, self.X
+        def __set__(self, values):
+            self.X = values[2]
+            self.TD = values[:2]
+
+    property TDY:
+        def __get__(self):
+            return self.T, self.density, self.Y
+        def __set__(self, values):
+            self.Y = values[2]
+            self.TD = values[:2]
+
+    property TP:
+        def __get__(self):
+            return self.T, self.P
+        def __set__(self, values):
+            self.thermo.setState_TP(values[0], values[1])
+
+    property TPX:
+        def __get__(self):
+            return self.T, self.P, self.X
+        def __set__(self, values):
+            self.X = values[2]
+            self.TP = values[:2]
+
+    property TPY:
+        def __get__(self):
+            return self.T, self.P, self.Y
+        def __set__(self, values):
+            self.Y = values[2]
+            self.TP = values[:2]
+
+    property UV:
+        def __get__(self):
+            return self.u, self.v
+        def __set__(self, values):
+            self.thermo.setState_UV(values[0] / self._massFactor(),
+                                    values[1] / self._massFactor())
+
+    property UVX:
+        def __get__(self):
+            return self.u, self.v, self.X
+        def __set__(self, values):
+            self.X = values[2]
+            self.UV = values[:2]
+
+    property UVY:
+        def __get__(self):
+            return self.u, self.v, self.Y
+        def __set__(self, values):
+            self.Y = values[2]
+            self.UV = values[:2]
+
+    property HP:
+        def __get__(self):
+            return self.h, self.P
+        def __set__(self, values):
+            self.thermo.setState_HP(values[0] / self._massFactor(), values[1])
+
+    property HPX:
+        def __get__(self):
+            return self.h, self.P, self.X
+        def __set__(self, values):
+            self.X = values[2]
+            self.HP = values[:2]
+
+    property HPY:
+        def __get__(self):
+            return self.h, self.P, self.Y
+        def __set__(self, values):
+            self.Y = values[2]
+            self.HP = values[:2]
+
+    property SP:
+        def __get__(self):
+            return self.s, self.P
+        def __set__(self, values):
+            self.thermo.setState_SP(values[0] / self._massFactor(), values[1])
+
+    property SPX:
+        def __get__(self):
+            return self.s, self.P, self.X
+        def __set__(self, values):
+            self.X = values[2]
+            self.SP = values[:2]
+
+    property SPY:
+        def __get__(self):
+            return self.s, self.P, self.Y
+        def __set__(self, values):
+            self.Y = values[2]
+            self.SP = values[:2]
+
 
 cdef class InterfacePhase(ThermoPhase):
     cdef CxxSurfPhase* surf
@@ -113,14 +349,28 @@ cdef class PureFluid(ThermoPhase):
 
     property critDensity:
         def __get__(self):
-            return self.thermo.critDensity()
+            return self.thermo.critDensity() / self._massFactor()
 
-    property vaporFraction:
+    property Psat:
+        def __get__(self):
+            return self.thermo.satPressure(self.T)
+
+    property Tsat:
+        def __get__(self):
+            return self.thermo.satTemperature(self.P)
+
+    property X:
         def __get__(self):
             return self.thermo.vaporFraction()
 
-    def _setState_Psat(self, double P, double x):
-        self.thermo.setState_Psat(P, x)
+    property TX:
+        def __get__(self):
+            return self.T, self.X
+        def __set__(self, values):
+            self.thermo.setState_Tsat(values[0], values[1])
 
-    def _setState_Tsat(self, double T, double x):
-        self.thermo.setState_Tsat(T, x)
+    property PX:
+        def __get__(self):
+            return self.P, self.X
+        def __set__(self, values):
+            self.thermo.setState_Psat(values[0], values[1])