[1D] Include transport derivatives when computing Jacobian for adjoint

include/cantera/oneD/Domain1D.h

@@ -539,6 +539,16 @@ public:
      */
     virtual void _finalize(const doublereal* x) {}
 
+    /**
+     * In some cases, for computational efficiency some properties (e.g.
+     * transport coefficients) may not be updated during Jacobian evaluations.
+     * Set this to `true` to force these properties to be udpated even while
+     * calculating Jacobian elements.
+     */
+    void forceFullUpdate(bool update) {
+        m_force_full_update = update;
+    }
+
 protected:
     doublereal m_rdt;
     size_t m_nv;
@@ -572,6 +582,7 @@ protected:
     vector_int m_td; //!< @deprecated To be removed after Cantera 2.3.
     std::vector<std::string> m_name;
     int m_bw;
+    bool m_force_full_update;
 };
 }
 

src/oneD/Domain1D.cpp

@@ -25,7 +25,8 @@ Domain1D::Domain1D(size_t nv, size_t points, double time) :
     m_jstart(0),
     m_left(0),
     m_right(0),
-    m_bw(-1)
+    m_bw(-1),
+    m_force_full_update(false)
 {
     resize(nv, points);
 }

src/oneD/Sim1D.cpp

@@ -569,7 +569,13 @@ void Sim1D::evalSSJacobian()
 
 void Sim1D::solveAdjoint(const double* b, double* lambda)
 {
+    for (auto& D : m_dom) {
+        D->forceFullUpdate(true);
+    }
     evalSSJacobian();
+    for (auto& D : m_dom) {
+        D->forceFullUpdate(false);
+    }
 
     // Form J^T
     size_t bw = bandwidth();

src/oneD/StFlow.cpp

@@ -268,10 +268,12 @@ void StFlow::eval(size_t jg, doublereal* xg,
     // ------------ update properties ------------
 
     updateThermo(x, j0, j1);
-    if (jg == npos) {
+    if (jg == npos || m_force_full_update) {
-        // update transport properties only if a Jacobian is not being evaluated
+        // update transport properties only if a Jacobian is not being
+        // evaluated, or if specifically requested
         updateTransport(x, j0, j1);
-
+    }
+    if (jg == npos) {
         double* Yleft = x + index(c_offset_Y, jmin);
         m_kExcessLeft = distance(Yleft, max_element(Yleft, Yleft + m_nsp));
         double* Yright = x + index(c_offset_Y, jmax);