#include <BALL/DATATYPE/GRAPH/molecularGraph.h>

Inheritance diagram for BALL::MolecularGraph:

Public Types
enum	ExportOptions { INCLUDE_ALL = -1 }
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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

Public Member Functions
	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)

Detailed Description

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:

AtomPtrMap atom_ptrs = get(boost::vertex_atom_ptr, graph);

const Atom* atom = boost::get(atom_ptrs, vertex_handle);

Definition at line 46 of file molecularGraph.h.