molecularGraph.h

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#ifndef BALL_DATATYPE_MOLECULARGRAPH_H
#define BALL_DATATYPE_MOLECULARGRAPH_H

#include <boost/graph/properties.hpp>
#include <boost/graph/graph_traits.hpp>
#include <boost/graph/adjacency_list.hpp>
#include <boost/graph/copy.hpp>

#include <list>

#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif

#ifndef BALL_DATATYPE_GRAPH_GRAPHALGORITHMS_H
# include <BALL/DATATYPE/GRAPH/graphAlgorithms.h>
#endif

namespace BALL
{
  //Forward declarations
  class Atom;
  class Bond;
  class AtomContainer;

  //Define a properly adjusted boost graph type
  typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS,
                                boost::property<boost::vertex_atom_ptr_t, const Atom*>,
                                boost::property<boost::edge_bond_ptr_t, const Bond*>
  > MolecularGraphBase;

  class MolecularGraph 
    : public MolecularGraphBase
  {
    public:
      enum ExportOptions { INCLUDE_ALL = -1 };

      typedef boost::graph_traits<MolecularGraph>::vertex_descriptor Vertex;
      typedef boost::graph_traits<MolecularGraph>::edge_descriptor   Edge;

      typedef boost::graph_traits<MolecularGraph>::vertex_iterator VertexIterator;
      typedef boost::graph_traits<MolecularGraph>::edge_iterator   EdgeIterator;
      typedef boost::property_map<MolecularGraphBase, boost::vertex_atom_ptr_t>::type AtomPtrMap;
      typedef boost::property_map<MolecularGraphBase, boost::edge_bond_ptr_t>::type   BondPtrMap;
      typedef boost::property_map<MolecularGraphBase, boost::vertex_atom_ptr_t>::const_type ConstAtomPtrMap;
      typedef boost::property_map<MolecularGraphBase, boost::edge_bond_ptr_t>::const_type   ConstBondPtrMap;

      typedef GRAPH::GraphTraits<MolecularGraph>::EditableGraph EditableGraph;

      MolecularGraph(AtomContainer& ac, ExportOptions opt = INCLUDE_ALL);

      const Edge&   getEdge  (const Bond* bond) const;
      const Vertex& getVertex(const Atom* atom) const;

      void editableCopy(EditableGraph& eg);

    private:
      std::map<const Bond*, Edge>   bond_to_edge_;
      std::map<const Atom*, Vertex> atom_to_vertex_;
  };

  typedef GRAPH::GraphTraits<MolecularGraph> MolecularGraphTraits;
  typedef MolecularGraph::EditableGraph EditableMolecularGraph;
}

#endif //BALL_DATATYPE_MOLECULARGRAPH_H