Read YAML using C++ newSolution in Python / access root level data

.github/workflows/main.yml

@@ -249,7 +249,7 @@ jobs:
         # use boost-cpp rather than boost from conda-forge
         run: |
           conda install -q sundials=${{ matrix.sundials-ver }} scons numpy ruamel.yaml \
-          cython boost-cpp fmt eigen yaml-cpp h5py pandas libgomp openblas
+          cython boost-cpp fmt eigen yaml-cpp h5py pandas libgomp openblas pytest
       - name: Build Cantera
         run: |
           scons build extra_inc_dirs=$CONDA_PREFIX/include:$CONDA_PREFIX/include/eigen3 \

include/cantera/base/Solution.h

@@ -7,14 +7,14 @@
 #define CT_SOLUTION_H
 
 #include "cantera/base/ctexceptions.h"
+#include "cantera/base/AnyMap.h"
 
 namespace Cantera
 {
 
 class ThermoPhase;
 class Kinetics;
 class Transport;
-class AnyMap;
 
 //! A container class holding managers for all pieces defining a phase
 class Solution : public std::enable_shared_from_this<Solution>
@@ -64,10 +64,22 @@ class Solution : public std::enable_shared_from_this<Solution>
 
     AnyMap parameters(bool withInput=false) const;
 
+    //! Access input data associated with header definition
+    const AnyMap& header() const;
+    AnyMap& header();
+
+    //! Retrieve source used for object creation; usually an input file name
+    const std::string source() const;
+
+    //! Overwrite source (only required if object is not created using newSolution)
+    void setSource(const std::string& source);
+
 protected:
     shared_ptr<ThermoPhase> m_thermo;  //!< ThermoPhase manager
     shared_ptr<Kinetics> m_kinetics;  //!< Kinetics manager
     shared_ptr<Transport> m_transport;  //!< Transport manager
+
+    AnyMap m_header;  //!< Additional input fields; usually from a YAML input file
 };
 
 //! Create and initialize a new Solution manager from an input file
@@ -87,5 +99,24 @@ shared_ptr<Solution> newSolution(const std::string& infile,
                                  const std::string& transport="",
                                  const std::vector<shared_ptr<Solution>>& adjacent={});
 
+//! Create and initialize a new Solution manager from AnyMap objects
+/*!
+ * This constructor wraps newPhase(), newKinetics() and
+ * newTransportMgr() routines for initialization.
+ *
+ * @param phaseNode the node containing the phase definition (i.e. thermo model,
+ *     list of species, and initial state)
+ * @param rootNode the root node of the tree containing the phase definition, which
+ *     will be used as the default location from which to read species definitions.
+ * @param transport name of the transport model.
+ * @param adjacent vector containing adjacent solution objects.
+ * @returns an initialized Solution object.
+ */
+shared_ptr<Solution> newSolution(AnyMap& phaseNode,
+                                 const AnyMap& rootNode=AnyMap(),
+                                 const std::string& transport="",
+                                 const std::vector<shared_ptr<Solution>>& adjacent={});
+
 }
+
 #endif

include/cantera/base/YamlWriter.h

@@ -7,6 +7,7 @@
 #define CT_YAMLWRITER_H
 
 #include "cantera/base/ct_defs.h"
+#include "cantera/base/AnyMap.h"
 #include "cantera/base/Units.h"
 
 namespace Cantera
@@ -23,6 +24,9 @@ class YamlWriter
 public:
     YamlWriter();
 
+    //! Include top-level information used in YAML header block
+    void setHeader(const AnyMap& header);
+
     //! Include a phase definition for the specified Solution object
     void addPhase(shared_ptr<Solution> soln);
 
@@ -66,6 +70,9 @@ class YamlWriter
     void setUnitSystem(const UnitSystem& units=UnitSystem());
 
 protected:
+    //! Top-level information used in YAML header block
+    AnyMap m_header;
+
     std::vector<shared_ptr<Solution>> m_phases;
 
     //! @see setPrecision()

include/cantera/kinetics/KineticsFactory.h

@@ -102,6 +102,15 @@ inline Kinetics* newKineticsMgr(const std::string& model)
     return KineticsFactory::factory()->newKinetics(model);
 }
 
+/**
+ *  Create a new Kinetics instance.
+ */
+inline shared_ptr<Kinetics> newKinetics(const std::string& model)
+{
+    shared_ptr<Kinetics> kin(KineticsFactory::factory()->newKinetics(model));
+    return kin;
+}
+
 /*!
  * Create a new kinetics manager, initialize it, and add reactions
  *

include/cantera/thermo/ThermoFactory.h

@@ -107,6 +107,17 @@ inline ThermoPhase* newThermoPhase(const std::string& model)
     return ThermoFactory::factory()->create(model);
 }
 
+//! Create a new ThermoPhase instance.
+/*!
+ * @param model   String to look up the model against
+ * @returns a shared pointer to a new ThermoPhase instance matching the model string.
+ */
+inline shared_ptr<ThermoPhase> newThermo(const std::string& model)
+{
+    ThermoPhase* tptr = ThermoFactory::factory()->create(model);
+    return shared_ptr<ThermoPhase> (tptr);
+}
+
 //! Create a new ThermoPhase object and initializes it according to the XML tree
 /*!
  * This routine first looks up the identity of the model for the solution