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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;
/**
* This class provides a boost graph library representation of
* the molecular graph. It takes an AtomContainer as an input
* and creates an undirected graph modelling the atom connectivity.
* Bonds pointing into another atom container will be omited.
* The vertices of the graph are labeled with pointers to the original
* atoms; The edges are labeled with pointers to the original bonds.
*
* These properties can be obtained by using the following code:
* @code
* AtomPtrMap atom_ptrs = get(boost::vertex_atom_ptr, graph);
* const Atom* atom = boost::get(atom_ptrs, vertex_handle);
* @endcode
*/
class MolecularGraph
: public MolecularGraphBase
{
public:
///@TODO do something useful with this
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
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