Add invalidateCache() function to ThermoPhase and Kinetics

This can be used to invalidate cached data after a change to underlying data
such as species thermo coefficients or reaction rate coefficients. Needs to be
user-accessible so that dependent objects can be updated manually.

include/cantera/kinetics/BulkKinetics.h

@@ -40,6 +40,7 @@ public:
     virtual bool ready() const;
 
     virtual void setMultiplier(size_t i, double f);
+    virtual void invalidateCache();
 
 protected:
     virtual void addElementaryReaction(ElementaryReaction& r);

include/cantera/kinetics/GasKinetics.h

@@ -55,6 +55,7 @@ public:
     virtual void modifyReaction(size_t i, shared_ptr<Reaction> rNew);
     virtual void finalize();
     virtual bool ready() const;
+    virtual void invalidateCache();
     //@}
 
     void updateROP();

include/cantera/kinetics/Kinetics.h

@@ -803,6 +803,8 @@ public:
         m_perturb[i] = f;
     }
 
+    virtual void invalidateCache() {};
+
     //@}
 
     /**

include/cantera/thermo/Phase.h

@@ -724,6 +724,10 @@ public:
         return m_stateNum;
     }
 
+    //! Invalidate any cached values which are normally updated only when a
+    //! change in state is detected
+    virtual void invalidateCache();
+
 protected:
     //! Cached for saved calculations within each ThermoPhase.
     /*!

include/cantera/thermo/ThermoPhase.h

@@ -1537,6 +1537,8 @@ public:
      */
     virtual void setStateFromXML(const XML_Node& state);
 
+    virtual void invalidateCache();
+
     //! @}
     //! @name  Derivatives of Thermodynamic Variables needed for Applications
     //! @{

interfaces/cython/cantera/_cantera.pxd

@@ -124,6 +124,7 @@ cdef extern from "cantera/thermo/ThermoPhase.h" namespace "Cantera":
         void addUndefinedElements() except +
         cbool addSpecies(shared_ptr[CxxSpecies]) except +
         void initThermo() except +
+        void invalidateCache() except +
 
         # basic thermodynamic properties
         double temperature() except +
@@ -361,6 +362,7 @@ cdef extern from "cantera/kinetics/Kinetics.h" namespace "Cantera":
         void addReaction(shared_ptr[CxxReaction]) except +
         void finalize() except +
         void modifyReaction(int, shared_ptr[CxxReaction]) except +
+        void invalidateCache() except +
 
         shared_ptr[CxxReaction] reaction(size_t) except +
         cbool isReversible(int) except +

src/kinetics/BulkKinetics.cpp

@@ -159,4 +159,11 @@ void BulkKinetics::setMultiplier(size_t i, double f) {
     m_ROP_ok = false;
 }
 
+void BulkKinetics::invalidateCache()
+{
+    Kinetics::invalidateCache();
+    m_ROP_ok = false;
+    m_temp += 0.13579;
+}
+
 }

src/kinetics/GasKinetics.cpp

@@ -402,4 +402,10 @@ bool GasKinetics::ready() const
     return m_finalized;
 }
 
+void GasKinetics::invalidateCache()
+{
+    BulkKinetics::invalidateCache();
+    m_pres += 0.13579;
+}
+
 }

src/kinetics/Kinetics.cpp

@@ -644,6 +644,7 @@ void Kinetics::modifyReaction(size_t i, shared_ptr<Reaction> rNew)
             rOld->productString(), rNew->productString());
     }
     m_reactions[i] = rNew;
+    invalidateCache();
 }
 
 shared_ptr<Reaction> Kinetics::reaction(size_t i)

src/thermo/Phase.cpp

@@ -864,4 +864,8 @@ bool Phase::ready() const
     return (m_kk > 0);
 }
 
+void Phase::invalidateCache() {
+    m_cache.clear();
+}
+
 } // namespace Cantera

src/thermo/ThermoPhase.cpp

@@ -757,6 +757,11 @@ void ThermoPhase::setStateFromXML(const XML_Node& state)
     }
 }
 
+void ThermoPhase::invalidateCache() {
+    Phase::invalidateCache();
+    m_tlast += 0.1234;
+}
+
 void ThermoPhase::equilibrate(const std::string& XY, const std::string& solver,
                               double rtol, int max_steps, int max_iter,
                               int estimate_equil, int log_level)