Test fail when setTemperature is abstracted from PengRobinson to Mixt…

…ureFugacityTP
decaluwe · Dec 30, 2019 · bbedc50 · bbedc50
1 parent d6af231
commit bbedc50
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Showing 7 changed files with 48 additions and 40 deletions.
diff --git a/include/cantera/thermo/MixtureFugacityTP.h b/include/cantera/thermo/MixtureFugacityTP.h
@@ -260,14 +260,14 @@ class MixtureFugacityTP : public ThermoPhase
     virtual void getStandardVolumes(doublereal* vol) const;
     // @}
 
-    //! Set the temperature of the phase
-    /*!
-     * Currently this passes down to setState_TP(). It does not make sense to
-     * calculate the standard state without first setting T and P.
-     *
-     * @param temp  Temperature (kelvin)
-     */
-    virtual void setTemperature(const doublereal temp);
+    // //! Set the temperature of the phase
+    // /*!
+    //  * Currently this passes down to setState_TP(). It does not make sense to
+    //  * calculate the standard state without first setting T and P.
+    //  *
+    //  * @param temp  Temperature (kelvin)
+    //  */
+    // virtual void setTemperature(const doublereal temp);
 
     //! Set the internally stored pressure (Pa) at constant temperature and
     //! composition
@@ -306,6 +306,7 @@ class MixtureFugacityTP : public ThermoPhase
     virtual void setState_TPX(doublereal t, doublereal p, const doublereal* x);
 
 protected:
+    virtual void setTemperature(const double temp);
     virtual void compositionChanged();
     void setMoleFractions_NoState(const doublereal* const x);
 
@@ -545,6 +546,14 @@ class MixtureFugacityTP : public ThermoPhase
 
     virtual void updateMixingExpressions();
 
+    //! Update the a and b parameters
+    /*!
+     *  The a and the b parameters depend on the mole fraction and the
+     *  temperature. This function updates the internal numbers based on the
+     *  state of the object.
+     */
+    void updateAB();
+
 
     //! Solve the cubic equation of state
     /*!

diff --git a/include/cantera/thermo/PengRobinson.h b/include/cantera/thermo/PengRobinson.h
@@ -104,7 +104,7 @@ class PengRobinson : public MixtureFugacityTP
 
 protected:
 
-    virtual void setTemperature(const double temp);
+    // virtual void setTemperature(const double temp);
     virtual void compositionChanged();
 
 public:

diff --git a/include/cantera/thermo/RedlichKwongMFTP.h b/include/cantera/thermo/RedlichKwongMFTP.h
@@ -74,7 +74,7 @@ class RedlichKwongMFTP : public MixtureFugacityTP
 
 protected:
 
-    virtual void setTemperature(const doublereal temp);
+    // virtual void setTemperature(const doublereal temp);
     virtual void compositionChanged();
 
 public:

diff --git a/src/thermo/MixtureFugacityTP.cpp b/src/thermo/MixtureFugacityTP.cpp
@@ -243,16 +243,17 @@ bool MixtureFugacityTP::addSpecies(shared_ptr<Species> spec)
     return added;
 }
 
-void MixtureFugacityTP::setTemperature(const doublereal temp)
+void MixtureFugacityTP::setPressure(doublereal p)
 {
-    _updateReferenceStateThermo();
-    setState_TR(temperature(), density());
+    setState_TP(temperature(), p);
 }
 
-void MixtureFugacityTP::setPressure(doublereal p)
+ void MixtureFugacityTP::setTemperature(const doublereal temp)
 {
-    setState_TP(temperature(), p);
- }
+    Phase::setTemperature(temp);
+    _updateReferenceStateThermo();
+    updateAB();
+}
 
 void MixtureFugacityTP::compositionChanged()
 {
@@ -537,6 +538,10 @@ doublereal MixtureFugacityTP::densityCalc(doublereal TKelvin, doublereal presPa,
     return densBase;
 }
 
+void MixtureFugacityTP::updateAB()
+{
+}
+
 void MixtureFugacityTP::updateMixingExpressions()
 {
 }

diff --git a/src/thermo/PengRobinson.cpp b/src/thermo/PengRobinson.cpp
@@ -176,12 +176,12 @@ double PengRobinson::pressure() const
     return pp;
 }
 
-void PengRobinson::setTemperature(const double temp)
-{
-    Phase::setTemperature(temp);
-    _updateReferenceStateThermo();
-    updateAB();
-}
+// void PengRobinson::setTemperature(const doublereal temp)
+// {
+//     Phase::setTemperature(temp);
+//     _updateReferenceStateThermo();
+//     updateAB();
+// }
 
 void PengRobinson::compositionChanged()
 {
@@ -918,12 +918,12 @@ void PengRobinson::updateAB()
     double temp = temperature();
     //Update aAlpha_i
     double sqt_alpha;
-    double criTemp = critTemperature();
-    double sqt_T_reduced = sqrt(temp / criTemp);
+    double critTemp = critTemperature();
+    double sqt_T_reduced = sqrt(temp / critTemp);
 
     // Update indiviual alpha
     for (size_t j = 0; j < m_kk; j++) {
-        sqt_alpha = 1 + kappa_vec_[j] * (1 - sqt_T_reduced);
+        sqt_alpha = 1. + kappa_vec_[j] * (1. - sqt_T_reduced);
         alpha_vec_Curr_[j] = sqt_alpha*sqt_alpha;
     }
 
@@ -932,7 +932,7 @@ void PengRobinson::updateAB()
         for (size_t j = 0; j < m_kk; j++) {
             size_t counter = i * m_kk + j;
             a_vec_Curr_[counter] = a_coeff_vec(0, counter);
-            aAlpha_vec_Curr_[counter] = sqrt(alpha_vec_Curr_[i] * alpha_vec_Curr_[j]) * a_coeff_vec(0, counter);
+            aAlpha_vec_Curr_[counter] = sqrt(alpha_vec_Curr_[i] * alpha_vec_Curr_[j]) * a_vec_Curr_[counter];
         }
     }
 
@@ -944,7 +944,7 @@ void PengRobinson::updateAB()
         m_b_current += moleFractions_[i] * b_vec_Curr_[i];
         for (size_t j = 0; j < m_kk; j++) {
             m_a_current += a_vec_Curr_[i * m_kk + j] * moleFractions_[i] * moleFractions_[j];
-                        m_aAlpha_current += aAlpha_vec_Curr_[i * m_kk + j] * moleFractions_[i] * moleFractions_[j];
+            m_aAlpha_current += aAlpha_vec_Curr_[i * m_kk + j] * moleFractions_[i] * moleFractions_[j];
         }
     }
 }

diff --git a/src/thermo/RedlichKwongMFTP.cpp b/src/thermo/RedlichKwongMFTP.cpp
@@ -166,13 +166,6 @@ doublereal RedlichKwongMFTP::pressure() const
     return pp;
 }
 
-void RedlichKwongMFTP::setTemperature(const doublereal temp)
-{
-    Phase::setTemperature(temp);
-    _updateReferenceStateThermo();
-    updateAB();
-}
-
 void RedlichKwongMFTP::compositionChanged()
 {
     MixtureFugacityTP::compositionChanged();

diff --git a/test/thermo/PengRobinson_Test.cpp b/test/thermo/PengRobinson_Test.cpp
@@ -185,21 +185,22 @@ TEST_F(PengRobinson_Test, getPressure)
     double acc_factor = 0.228;
     double pres_theoretical, kappa, alpha, mv;
     const double rho = 1.0737; 
+
+    set_r(1.);        
     const double Tcrit = test_phase->critTemperature();
 
     //Calculate kappa value 
     kappa = 0.37464 + 1.54226*acc_factor - 0.26992*acc_factor*acc_factor;
 
     for (int i = 0; i<10; i++)
     {
-        const double temp = 296 + i * 2;
-        set_r(0.999);        
-        test_phase->setState_TR(temp, 1.0737);
-        mv = 1 / rho * test_phase->meanMolecularWeight();
+        const double temp = 296 + i * 2.;
+        test_phase->setState_TR(temp, rho);
+        mv =  test_phase->meanMolecularWeight() / rho ;
         //Calculate pressure using Peng-Robinson EoS
-        alpha = pow(1 + kappa*(1 - sqrt(temp / Tcrit)), 2);
+        alpha = pow(1. + kappa*(1 - sqrt(temp / Tcrit)), 2.);
         pres_theoretical = GasConstant*temp / (mv - b_coeff) - a_coeff*alpha / (mv*mv + 2*b_coeff*mv - b_coeff*b_coeff);
-        EXPECT_NEAR(test_phase->pressure(), pres_theoretical, 2);
+        EXPECT_NEAR(test_phase->pressure(), pres_theoretical, 1.e-8);
     }
 }
 };