[Equil] Deprecate get/setElementPotentials

include/cantera/equil/ChemEquil.h

@@ -123,6 +123,8 @@ public:
      */
     int equilibrate(thermo_t& s, const char* XY, vector_fp& elMoles,
                     int loglevel = 0);
+
+    //! @deprecated To be removed after Cantera 2.4.
     const vector_fp& elementPotentials() const {
         return m_lambda;
     }
@@ -266,6 +268,7 @@ protected:
     vector_fp m_molefractions;
 
     //! Current value of the dimensional element potentials. length = #m_mm
+    //! @deprecated To be removed after Cantera 2.4.
     vector_fp m_lambda;
 
     //! Current value of the sum of the element abundances given the current

include/cantera/thermo/ThermoPhase.h

@@ -1618,10 +1618,12 @@ protected:
     doublereal m_phi;
 
     //! Vector of element potentials. Length equal to number of elements.
+    //! @deprecated To be removed after Cantera 2.4.
     vector_fp m_lambdaRRT;
 
     //! Boolean indicating whether there is a valid set of saved element
     //! potentials for this phase
+    //! @deprecated To be removed after Cantera 2.4.
     bool m_hasElementPotentials;
 
     //! Boolean indicating whether a charge neutrality condition is a necessity

interfaces/cython/cantera/thermo.pyx

@@ -1331,6 +1331,9 @@ cdef class ThermoPhase(_SolutionBase):
         defined for equilibrium states. This method first sets the composition
         to a state of equilibrium at constant T and P, then computes the
         element potentials for this equilibrium state.
+
+        .. deprecated:: 2.3
+            To be removed after Cantera 2.4.
         """
         self.equilibrate('TP')
         cdef np.ndarray[np.double_t, ndim=1] data = np.zeros(self.n_elements)

src/equil/ChemEquil.cpp

@@ -585,9 +585,6 @@ int ChemEquil::equilibrate(thermo_t& s, const char* XYstr,
                 adjustEloc(s, elMolesGoal);
             }
 
-            // Save the calculated and converged element potentials to the
-            // original ThermoPhase object.
-            s.setElementPotentials(m_lambda);
             if (s.temperature() > s.maxTemp() + 1.0 ||
                     s.temperature() < s.minTemp() - 1.0) {
                 writelog("Warning: Temperature ({} K) outside valid range of "

src/thermo/ThermoPhase.cpp

@@ -702,7 +702,11 @@ void ThermoPhase::equilibrate(const std::string& XY, const std::string& solver,
                 throw CanteraError("ThermoPhase::equilibrate",
                     "ChemEquil solver failed. Return code: {}", ret);
             }
-            setElementPotentials(E.elementPotentials());
+            m_lambdaRRT.resize(nElements());
+            for (size_t m = 0; m < nElements(); m++) {
+                m_lambdaRRT[m] = E.elementPotentials()[m] / RT();
+            }
+            m_hasElementPotentials = true;
             debuglog("ChemEquil solver succeeded\n", log_level);
             return;
         } catch (std::exception& err) {
@@ -733,6 +737,8 @@ void ThermoPhase::equilibrate(const std::string& XY, const std::string& solver,
 
 void ThermoPhase::setElementPotentials(const vector_fp& lambda)
 {
+    warn_deprecated("ThermoPhase::setElementPotentials",
+        "To be removed after Cantera 2.4");
     size_t mm = nElements();
     if (lambda.size() < mm) {
         throw CanteraError("setElementPotentials", "lambda too small");
@@ -746,6 +752,8 @@ void ThermoPhase::setElementPotentials(const vector_fp& lambda)
 
 bool ThermoPhase::getElementPotentials(doublereal* lambda) const
 {
+    warn_deprecated("ThermoPhase::getElementPotentials",
+        "To be removed after Cantera 2.4");
     if (m_hasElementPotentials) {
         scale(m_lambdaRRT.begin(), m_lambdaRRT.end(), lambda, RT());
     }

test/thermo/ThermoPhase_Test.cpp

@@ -23,29 +23,6 @@ public:
     }
 };
 
-TEST_F(ThermoPhase_Fixture, SetAndGetElementPotentials)
-{
-  initializeElements();
-
-  // Check that getElementPotentials returns false if no element potentials have been set yet.
-  vector_fp getLambda(3);
-  EXPECT_FALSE(test_phase.getElementPotentials(&getLambda[0]));
-
-  vector_fp tooSmall(2);
-  EXPECT_THROW(test_phase.setElementPotentials(tooSmall), CanteraError);
-
-  vector_fp setLambda(3);
-  setLambda[0] = 1.;
-  setLambda[1] = 2.;
-  setLambda[2] = 3.;
-  test_phase.setElementPotentials(setLambda);
-
-  EXPECT_TRUE(test_phase.getElementPotentials(&getLambda[0]));
-  EXPECT_DOUBLE_EQ(setLambda[0], getLambda[0]);
-  EXPECT_DOUBLE_EQ(setLambda[1], getLambda[1]);
-  EXPECT_DOUBLE_EQ(setLambda[2], getLambda[2]);
-}
-
 class TestThermoMethods : public testing::Test
 {
 public: