Create SolutionBase object in C++

include/cantera/base/Solution.h

@@ -0,0 +1,70 @@
+//! @file Solution.h
+
+// This file is part of Cantera. See License.txt in the top-level directory or
+// at https://cantera.org/license.txt for license and copyright information.
+
+#ifndef CT_SOLUTION_H
+#define CT_SOLUTION_H
+
+#include "cantera/base/ctexceptions.h"
+
+namespace Cantera
+{
+
+class ThermoPhase;
+class Kinetics;
+class Transport;
+
+//! A container class holding managers for all pieces defining a phase
+class Solution : public std::enable_shared_from_this<Solution>
+{
+private:
+    Solution();
+
+public:
+    ~Solution() {}
+    Solution(const Solution&) = delete;
+    Solution& operator=(const Solution&) = delete;
+
+    static shared_ptr<Solution> create() {
+        return shared_ptr<Solution>( new Solution );
+    }
+
+    //! Return the name of this Solution object
+    std::string name() const;
+
+    //! Set the name of this Solution object
+    void setName(const std::string& name);
+
+    //! Set the ThermoPhase object
+    void setThermoPhase(shared_ptr<ThermoPhase> thermo);
+
+    //! Set the Kinetics object
+    void setKinetics(shared_ptr<Kinetics> kinetics);
+
+    //! Set the Transport object
+    void setTransport(shared_ptr<Transport> transport);
+
+    //! Accessor for the ThermoPhase object
+    ThermoPhase& thermo() {
+        return *m_thermo;
+    }
+
+    //! Accessor for the Kinetics object
+    Kinetics& kinetics() {
+        return *m_kinetics;
+    }
+
+    //! Accessor for the Transport object
+    Transport& transport() {
+        return *m_transport;
+    }
+
+protected:
+    shared_ptr<ThermoPhase> m_thermo;  //!< ThermoPhase manager
+    shared_ptr<Kinetics> m_kinetics;  //!< Kinetics manager
+    shared_ptr<Transport> m_transport;  //!< Transport manager
+};
+
+}
+#endif

include/cantera/kinetics/Kinetics.h

@@ -19,6 +19,8 @@
 namespace Cantera
 {
 
+class Solution;
+
 /**
  * @defgroup chemkinetics Chemical Kinetics
  */
@@ -814,6 +816,11 @@ class Kinetics
     void selectPhase(const doublereal* data, const thermo_t* phase,
                      doublereal* phase_data);
 
+    //! Set root Solution holding all phase information
+    virtual void setRoot(std::shared_ptr<Solution> root) {
+        m_root = root;
+    }
+
 protected:
     //! Cache for saved calculations within each Kinetics object.
     ValueCache m_cache;
@@ -935,6 +942,9 @@ class Kinetics
 
     //! @see skipUndeclaredThirdBodies()
     bool m_skipUndeclaredThirdBodies;
+
+    //! reference to Solution
+    std::weak_ptr<Solution> m_root;
 };
 
 }

include/cantera/thermo/Phase.h

@@ -29,6 +29,8 @@ namespace Cantera
  * support thermodynamic calculations (see \ref thermoprops).
  */
 
+class Solution;
+
 //! Class Phase is the base class for phases of matter, managing the species and
 //! elements in a phase, as well as the independent variables of temperature,
 //! mass density, species mass/mole fraction, and other generalized forces and
@@ -66,15 +68,11 @@ namespace Cantera
  * operate on a state vector, which is in general of length (2 + nSpecies()).
  * The first two entries of the state vector are temperature and density.
  *
- * A species name may be referred to via three methods:
- *
- *    -   "speciesName"
- *    -   "PhaseId:speciesName"
- *    -   "phaseName:speciesName"
- *    .
- *
- * The first two methods of naming may not yield a unique species within
- * complicated assemblies of %Cantera Phases.
+ * A species name is referred to via speciesName(), which is unique within a
+ * given phase. Note that within multiphase mixtures (MultiPhase()), both a
+ * phase name/index as well as species name are required to access information
+ * about a species in a particular phase. For surfaces, the species names are
+ * unique among the phases.
  *
  * @todo
  *   - Make the concept of saving state vectors more general, so that it can
@@ -122,30 +120,31 @@ class Phase
      */
     void setXMLdata(XML_Node& xmlPhase);
 
-    /*! @name Name and ID
-     * Class Phase contains two strings that identify a phase. The ID is the
-     * value of the ID attribute of the XML phase node that is used to
-     * initialize a phase when it is read. The name field is also initialized
-     * to the value of the ID attribute of the XML phase node.
+    /*! @name Name
+     * Class Phase uses the string name to identify a phase. The name is the
+     * value of the corresponding key in the phase map (in YAML), name (in
+     * CTI), or id (in XML) that is used to initialize a phase when it is read.
      *
      * However, the name field may be changed to another value during the
-     * course of a calculation. For example, if a phase is located in two
-     * places, but has the same constitutive input, the IDs of the two phases
-     * will be the same, but the names of the two phases may be different.
-     *
-     * It is an error to have two phases in a single problem with the same name
-     * and ID (or the name from one phase being the same as the id of
-     * another phase). Thus, it is expected that there is a 1-1 correspondence
-     * between names and unique phases within a Cantera problem.
+     * course of a calculation. For example, if duplicates of a phase object
+     * are instantiated and used in multiple places (e.g. a ReactorNet), they
+     * will have the same constitutive input, i.e. the names of the phases will
+     * be the same. Note that this is not a problem for Cantera internally;
+     * however, a user may want to rename phase objects in order to clarify.
      */
     //!@{
 
     //! Return the string id for the phase.
+    /*!
+     * @deprecated To be removed after Cantera 2.5.
+     */
     std::string id() const;
 
     //! Set the string id for the phase.
     /*!
      *    @param id String id of the phase
+     *
+     * @deprecated To be removed after Cantera 2.5.
      */
     void setID(const std::string& id);
 
@@ -758,6 +757,11 @@ class Phase
         m_caseSensitiveSpecies = cflag;
     }
 
+    //! Set root Solution holding all phase information
+    virtual void setRoot(std::shared_ptr<Solution> root) {
+        m_root = root;
+    }
+
 protected:
     //! Cached for saved calculations within each ThermoPhase.
     /*!
@@ -870,6 +874,9 @@ class Phase
 
     //! Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1)
     vector_fp m_entropy298;
+
+    //! reference to Solution
+    std::weak_ptr<Solution> m_root;
 };
 
 }

include/cantera/transport/TransportBase.h

@@ -74,6 +74,8 @@ const VelocityBasis VB_SPECIES_2 = 2;
 const VelocityBasis VB_SPECIES_3 = 3;
 //@}
 
+class Solution;
+
 //! Base class for transport property managers.
 /*!
  * All classes that compute transport properties for a single phase derive from
@@ -654,6 +656,11 @@ class Transport
      */
     virtual void setThermo(thermo_t& thermo);
 
+    //! Set root Solution holding all phase information
+    virtual void setRoot(std::shared_ptr<Solution> root) {
+        m_root = root;
+    }
+
 protected:
     //! Enable the transport object for use.
     /*!
@@ -680,6 +687,9 @@ class Transport
     //! Velocity basis from which diffusion velocities are computed.
     //! Defaults to the mass averaged basis = -2
     int m_velocityBasis;
+
+    //! reference to Solution
+    std::weak_ptr<Solution> m_root;
 };
 
 }

interfaces/cython/cantera/_cantera.pxd

@@ -120,17 +120,26 @@ cdef extern from "cantera/thermo/Species.h" namespace "Cantera":
     cdef shared_ptr[CxxSpecies] CxxNewSpecies "newSpecies" (CxxAnyMap&) except +translate_exception
     cdef vector[shared_ptr[CxxSpecies]] CxxGetSpecies "getSpecies" (CxxAnyValue&) except +translate_exception
 
+
+cdef extern from "cantera/base/Solution.h" namespace "Cantera":
+    cdef cppclass CxxSolution "Cantera::Solution":
+        CxxSolution()
+        string name()
+        void setName(string)
+        void setThermoPhase(shared_ptr[CxxThermoPhase])
+        void setKinetics(shared_ptr[CxxKinetics])
+        void setTransport(shared_ptr[CxxTransport])
+
+    cdef shared_ptr[CxxSolution] CxxNewSolution "Cantera::Solution::create" ()
+
+
 cdef extern from "cantera/thermo/ThermoPhase.h" namespace "Cantera":
     cdef cppclass CxxThermoPhase "Cantera::ThermoPhase":
         CxxThermoPhase()
 
         # miscellaneous
         string type()
         string report(cbool, double) except +translate_exception
-        string name()
-        void setName(string)
-        string id()
-        void setID(string)
         double minTemp() except +translate_exception
         double maxTemp() except +translate_exception
         double refPressure() except +translate_exception
@@ -928,6 +937,8 @@ cdef class GasTransportData:
     cdef _assign(self, shared_ptr[CxxTransportData] other)
 
 cdef class _SolutionBase:
+    cdef shared_ptr[CxxSolution] _base
+    cdef CxxSolution* base
     cdef shared_ptr[CxxThermoPhase] _thermo
     cdef CxxThermoPhase* thermo
     cdef shared_ptr[CxxKinetics] _kinetics