[Thermo] Keep PureFluidPhase state data consistent

Previously, calls to setTemperature, setDensity, and setState_TR did not result in the underlying Substance object being updated. In addition, the isothermalCompressibility and thermalExpansionCoeff methods did not synchronize the state. Now, setting the state of the PureFluidPhase object always sets the state of the Substance object, and no synchronization is required in property calculation functions.
Cantera · Aug 3, 2018 · fb68cae · fb68cae
1 parent b5b542d
commit fb68cae
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Showing 3 changed files with 23 additions and 22 deletions.
diff --git a/include/cantera/thermo/PureFluidPhase.h b/include/cantera/thermo/PureFluidPhase.h
@@ -68,6 +68,8 @@ class PureFluidPhase : public ThermoPhase
      * @param p  Pressure (Pa)
      */
     virtual void setPressure(doublereal p);
+    virtual void setTemperature(double T);
+    virtual void setDensity(double rho);
 
     virtual void getChemPotentials(doublereal* mu) const {
         mu[0] = gibbs_mole();
@@ -178,9 +180,6 @@ class PureFluidPhase : public ThermoPhase
      */
     void Set(tpx::PropertyPair::type n, double x, double y) const;
 
-    //! Sets the state using a TPX::TV call
-    void setTPXState() const;
-
 private:
     //! Pointer to the underlying tpx object Substance that does the work
     mutable std::unique_ptr<tpx::Substance> m_sub;

diff --git a/interfaces/cython/cantera/test/test_purefluid.py b/interfaces/cython/cantera/test/test_purefluid.py
@@ -138,6 +138,11 @@ def test_thermal_expansion_coeff_lowP(self):
         self.assertNear(ref.thermal_expansion_coeff,
                         self.water.thermal_expansion_coeff, 1e-5)
 
+    def test_thermal_expansion_coeff_TD(self):
+        for T in [440, 550, 660]:
+            self.water.TD = T, 0.1
+            self.assertNear(T * self.water.thermal_expansion_coeff, 1.0, 1e-2)
+
     def test_fd_properties_twophase(self):
         self.water.TX = 400, 0.1
         self.assertEqual(self.water.cp, np.inf)

diff --git a/src/thermo/PureFluidPhase.cpp b/src/thermo/PureFluidPhase.cpp
@@ -85,60 +85,60 @@ double PureFluidPhase::maxTemp(size_t k) const
 
 doublereal PureFluidPhase::enthalpy_mole() const
 {
-    setTPXState();
     return m_sub->h() * m_mw;
 }
 
 doublereal PureFluidPhase::intEnergy_mole() const
 {
-    setTPXState();
     return m_sub->u() * m_mw;
 }
 
 doublereal PureFluidPhase::entropy_mole() const
 {
-    setTPXState();
     return m_sub->s() * m_mw;
 }
 
 doublereal PureFluidPhase::gibbs_mole() const
 {
-    setTPXState();
     return m_sub->g() * m_mw;
 }
 
 doublereal PureFluidPhase::cp_mole() const
 {
-    setTPXState();
     return m_sub->cp() * m_mw;
 }
 
 doublereal PureFluidPhase::cv_mole() const
 {
-    setTPXState();
     return m_sub->cv() * m_mw;
 }
 
 doublereal PureFluidPhase::pressure() const
 {
-    setTPXState();
     return m_sub->P();
 }
 
 void PureFluidPhase::setPressure(doublereal p)
 {
     Set(tpx::PropertyPair::TP, temperature(), p);
-    setDensity(1.0/m_sub->v());
+    ThermoPhase::setDensity(1.0/m_sub->v());
 }
 
-void PureFluidPhase::Set(tpx::PropertyPair::type n, double x, double y) const
+void PureFluidPhase::setTemperature(double T)
 {
-    m_sub->Set(n, x, y);
+    ThermoPhase::setTemperature(T);
+    Set(tpx::PropertyPair::TV, T, m_sub->v());
 }
 
-void PureFluidPhase::setTPXState() const
+void PureFluidPhase::setDensity(double rho)
 {
-    Set(tpx::PropertyPair::TV, temperature(), 1.0/density());
+    ThermoPhase::setDensity(rho);
+    Set(tpx::PropertyPair::TV, m_sub->Temp(), 1.0/rho);
+}
+
+void PureFluidPhase::Set(tpx::PropertyPair::type n, double x, double y) const
+{
+    m_sub->Set(n, x, y);
 }
 
 doublereal PureFluidPhase::isothermalCompressibility() const
@@ -356,24 +356,21 @@ doublereal PureFluidPhase::satPressure(doublereal t)
 
 doublereal PureFluidPhase::vaporFraction() const
 {
-    setTPXState();
     return m_sub->x();
 }
 
 void PureFluidPhase::setState_Tsat(doublereal t, doublereal x)
 {
-    setTemperature(t);
-    setTPXState();
     Set(tpx::PropertyPair::TX, t, x);
-    setDensity(1.0/m_sub->v());
+    ThermoPhase::setTemperature(t);
+    ThermoPhase::setDensity(1.0/m_sub->v());
 }
 
 void PureFluidPhase::setState_Psat(doublereal p, doublereal x)
 {
-    setTPXState();
     Set(tpx::PropertyPair::PX, p, x);
-    setTemperature(m_sub->Temp());
-    setDensity(1.0/m_sub->v());
+    ThermoPhase::setTemperature(m_sub->Temp());
+    ThermoPhase::setDensity(1.0/m_sub->v());
 }
 
 std::string PureFluidPhase::report(bool show_thermo, doublereal threshold) const