BALL::MolecularGraph Class Reference

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

Inheritance diagram for BALL::MolecularGraph:

Public Types
enum	ExportOptions { INCLUDE_ALL = -1 }
	@TODO do something useful with this More...
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< MolecularGraphBaseMolecularGraphBase, boost::vertex_atom_ptr_t >::type	AtomPtrMap
typedef boost::property_map< MolecularGraphBaseMolecularGraphBase, boost::edge_bond_ptr_t >::type	BondPtrMap
typedef boost::property_map< MolecularGraphBaseMolecularGraphBase, boost::vertex_atom_ptr_t >::const_type	ConstAtomPtrMap
typedef boost::property_map< MolecularGraphBaseMolecularGraphBase, 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.

Member Typedef Documentation

AtomPtrMap

typedef boost::property_map<MolecularGraphBaseMolecularGraphBase,boost::vertex_atom_ptr_t>::type BALL::MolecularGraph::AtomPtrMap

Definition at line 58 of file molecularGraph.h.

BondPtrMap

typedef boost::property_map<MolecularGraphBaseMolecularGraphBase,boost::edge_bond_ptr_t>::type BALL::MolecularGraph::BondPtrMap

Definition at line 59 of file molecularGraph.h.

ConstAtomPtrMap

typedef boost::property_map<MolecularGraphBaseMolecularGraphBase,boost::vertex_atom_ptr_t>::const_type BALL::MolecularGraph::ConstAtomPtrMap

Definition at line 60 of file molecularGraph.h.

ConstBondPtrMap

typedef boost::property_map<MolecularGraphBaseMolecularGraphBase,boost::edge_bond_ptr_t>::const_type BALL::MolecularGraph::ConstBondPtrMap

Definition at line 61 of file molecularGraph.h.

Edge

typedef boost::graph_traits<MolecularGraph>::edge_descriptor BALL::MolecularGraph::Edge

Definition at line 54 of file molecularGraph.h.

EdgeIterator

typedef boost::graph_traits<MolecularGraph>::edge_iterator BALL::MolecularGraph::EdgeIterator

Definition at line 57 of file molecularGraph.h.

EditableGraph

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

Definition at line 63 of file molecularGraph.h.

Vertex

typedef boost::graph_traits<MolecularGraph>::vertex_descriptor BALL::MolecularGraph::Vertex

Definition at line 53 of file molecularGraph.h.

VertexIterator

typedef boost::graph_traits<MolecularGraph>::vertex_iterator BALL::MolecularGraph::VertexIterator

Definition at line 56 of file molecularGraph.h.

Member Enumeration Documentation

ExportOptions

enum BALL::MolecularGraph::ExportOptions

@TODO do something useful with this

Enumerator
INCLUDE_ALL

Definition at line 51 of file molecularGraph.h.

Constructor & Destructor Documentation

MolecularGraph()

BALL::MolecularGraph::MolecularGraph	(	AtomContainer &	ac,
		ExportOptions	opt = INCLUDE_ALL )

Member Function Documentation

editableCopy()

void BALL::MolecularGraph::editableCopy

(

EditableGraph &

eg

)

getEdge()

const Edge & BALL::MolecularGraph::getEdge

(

const Bond *

bond

)

const

getVertex()

const Vertex & BALL::MolecularGraph::getVertex

(

const Atom *

atom

)

const