ggl::chem::GS_chem Class Reference

Interface molecule graph storage. More...

#include <GS_chem.hh>

Inheritance diagram for ggl::chem::GS_chem:

Data Structures
class	edge_is_in_component
class	node_is_in_component

Public Member Functions
virtual void	add (const Molecule &graph)
virtual void	addMolecule (const Molecule &mol)=0
virtual	~GS_chem ()

Protected Types
typedef boost::filtered_graph < Molecule, edge_is_in_component, node_is_in_component >	ComponentGraph
typedef std::vector< int >	ComponentIdVec
typedef boost::property_map < Molecule, PropNodeIndex > ::const_type	IndexMap
	the type of a constant index map of a Molecule boost graph More...

Detailed Description

  An abstract interface for the storage of molecule objects.
  For instance, it is used by ggl::MR_ApplyRule to store the
  molecule graphs resulting from graph grammar ggl::chem::ChemRule
  applications.

Author

Martin Mann (c) 2011 http://www.bioinf.uni-freiburg.de/~mmann/

Definition at line 26 of file GS_chem.hh.

Member Typedef Documentation

typedef boost::filtered_graph< Molecule , edge_is_in_component , node_is_in_component > ggl::chem::GS_chem::ComponentGraph

protected

a component graph definition if more than one connected component present is present and it is needed to split the graph to report into its components

Definition at line 128 of file GS_chem.hh.

typedef std::vector<int> ggl::chem::GS_chem::ComponentIdVec

protected

the container type used to represent the connected component id for each node

Definition at line 32 of file GS_chem.hh.

typedef boost::property_map<Molecule, PropNodeIndex>::const_type ggl::chem::GS_chem::IndexMap

protected

Definition at line 35 of file GS_chem.hh.

Constructor & Destructor Documentation

virtual ggl::chem::GS_chem::~GS_chem ( )

inlinevirtual

Definition at line 132 of file GS_chem.hh.

Member Function Documentation

virtual void ggl::chem::GS_chem::add ( const Molecule &  graph )

virtual

The reported graphs is split into its individual independent components. Each component is forwarded to addMolecule to be implemented by any sub class.

Parameters

graph

the graph object to add that encodes one or more molecules

Implements ggl::Graph_Storage.

virtual void ggl::chem::GS_chem::addMolecule ( const Molecule &  mol )

pure virtual

Adds a single molecule graph to the storage.

Parameters

mol	the molecule graph to add

Implemented in ggl::chem::GS_SMILES_MOLp< SMILES_MOL_MAP >, ggl::chem::GS_SMILES_MOLp< Smiles2GraphMap >, ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >, ggl::chem::GS_SMILES_MOL< SMILES_MOL_MAP >, ggl::chem::GS_SMILES_OB_MOL< SMILES_MOL_MAP >, ggl::chem::GS_MolCheck, ggl::chem::GS_SMILES< STL_INSERTER >, and ggl::chem::GS_SMILES_OB< STL_INSERTER >.

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The documentation for this class was generated from the following file:

• src/ggl/chem/GS_chem.hh