#include <ClassIDGraph.hh>

Inheritance diagram for ggl::chem::ClassIDGraph:

Public Types
typedef std::vector< size_t >	CompLabel

typedef size_t	IndexType
	Type for global indicex of nodes in the graph. More...

Public Member Functions
	ClassIDGraph (const sgm::Graph_Interface &molGraph, const size_t leadingZeros)

virtual Edge_iterator	getEdgesBegin (const IndexType &i, const IndexType &j) const

virtual Edge_iterator	getEdgesEnd (const IndexType &i, const IndexType &j) const

virtual std::string	getNodeLabel (const IndexType &i) const

virtual size_t	getNodeNumber (void) const

virtual OutEdge_iterator	getOutEdgesBegin (const IndexType &i) const

virtual OutEdge_iterator	getOutEdgesEnd (const IndexType &i) const

virtual bool	operator!= (const Graph_Interface &toCompare) const

virtual bool	operator== (const Graph_Interface &toCompare) const

virtual	~ClassIDGraph ()

Static Public Member Functions
static size_t	connectedComponents (const Graph_Interface &g, CompLabel &compID)

Static Protected Member Functions
static void	labelAdjacentNodes (const Graph_Interface &g, const size_t curNode, CompLabel &compID, const size_t label)

Protected Attributes
size_t	classIdLength

const sgm::Graph_Interface &	oriGraph

Detailed Description

Graph wrapper that adds the atom node ID as class information to each atom node label. The class ID string length is the length of the node number string plus a given number of leading zeros. For instance a graph with 12 atoms nodes and two leading zeros will have class ID '0001' to '0012'.

NOTE: existing class information is extended with the generated class ID string.

Author: Martin Mann - 2013

Definition at line 23 of file ClassIDGraph.hh.

Member Typedef Documentation

typedef std::vector<size_t> sgm::Graph_Interface::CompLabel

inherited

Definition at line 284 of file Graph_Interface.hh.

typedef size_t sgm::Graph_Interface::IndexType

inherited

Definition at line 23 of file Graph_Interface.hh.

Constructor & Destructor Documentation

ggl::chem::ClassIDGraph::ClassIDGraph	(	const sgm::Graph_Interface &	molGraph,
		const size_t	leadingZeros
	)

inline

Construction

Parameters

molGraph	the molecule graph to wrap
leadingZeros	the number of leading zeros in the class ID

Definition at line 37 of file ClassIDGraph.hh.

virtual ggl::chem::ClassIDGraph::~ClassIDGraph ( )

inlinevirtual

Destruction

Definition at line 54 of file ClassIDGraph.hh.

Member Function Documentation

static size_t sgm::Graph_Interface::connectedComponents	(	const Graph_Interface &	g,
		CompLabel &	compID
	)

staticinherited

Computes the connected components of a given graph. It stores the connected component ID of each node within the provided container and returns the number of components.

Parameters

g	the graph to check for connected components
compID	the container to store the component ID information within

Returns: the number of connected components within g

virtual Edge_iterator sgm::Graph_Interface::getEdgesBegin	(	const IndexType &	i,
		const IndexType &	j
	)		const

virtualinherited

Access to the label of a specified edge

Parameters

i	the index of the first end node of interest
j	the index of the second end node of interest

Returns: the edge iterator pointing to the first edge between node i and j or to getEdgesEnd(i,j) if no edge exists

virtual Edge_iterator sgm::Graph_Interface::getEdgesEnd	(	const IndexType &	i,
		const IndexType &	j
	)		const

virtualinherited

Access to the label of a specified edge

Parameters

i	the index of the first end node of interest
j	the index of the second end node of interest

Returns: the edge iterator pointing to the first edge between node i and j or to getEdgesEnd(i,j) if no edge exists

virtual std::string ggl::chem::ClassIDGraph::getNodeLabel ( const IndexType & i ) const

inlinevirtual

Access to the label of a specified node

Parameters

i	the index of the node of interest

Returns: a string representation of the node label

Implements sgm::Graph_Interface.

Definition at line 91 of file ClassIDGraph.hh.

virtual size_t ggl::chem::ClassIDGraph::getNodeNumber ( void ) const

inlinevirtual

Access to the number of nodes of the graph

Returns: the overall node number

Implements sgm::Graph_Interface.

Definition at line 62 of file ClassIDGraph.hh.

virtual OutEdge_iterator ggl::chem::ClassIDGraph::getOutEdgesBegin ( const IndexType & i ) const

inlinevirtual

Access to iteration begin for the edge in the adjacency list of a specified node

Parameters

i	the index of the node of interest

Returns: the iterator to the first edge within the adjacency of i

Implements sgm::Graph_Interface.

Definition at line 72 of file ClassIDGraph.hh.

virtual OutEdge_iterator ggl::chem::ClassIDGraph::getOutEdgesEnd ( const IndexType & i ) const

inlinevirtual

Access to iteration end for the edge in the adjacency list of a specified node

Parameters

i	the index of the node of interest

Returns: the iterator the end of the adjacency iteration of i

Implements sgm::Graph_Interface.

Definition at line 82 of file ClassIDGraph.hh.

static void sgm::Graph_Interface::labelAdjacentNodes	(	const Graph_Interface &	g,
		const size_t	curNode,
		CompLabel &	compID,
		const size_t	label
	)

staticprotectedinherited

Performs a depths-first-search labeling of all accessible nodes starting from curNode within g. The reached nodes are labeled with the given label in the component ID container compID

Parameters

the	graph to screen
curNode	the node to start the search from
compID	the container to store the component ID information within
label	the component ID to be used for all nodes of the connected component reachable from curNode

virtual bool sgm::Graph_Interface::operator!= ( const Graph_Interface & toCompare ) const

virtualinherited

Interface inequality comparison : NOTE : this function checks whether the interfaces of two graphs are identical or not, i.e. nodes with same index are equal and the order of adjacent edges is the same. This function performs NO GRAPH ISOMORPHISM !!! Thus, slight changes in the node order etc. will result in a non-equal interface!

Parameters

toCompare the Graph_Interface to compare to

Returns: true if both graph interfaces are different

virtual bool sgm::Graph_Interface::operator== ( const Graph_Interface & toCompare ) const

virtualinherited

Interface equality comparison : NOTE : this function checks whether the interfaces of two graphs are identical or not, i.e. nodes with same index are equal and the order of adjacent edges is the same. This function performs NO GRAPH ISOMORPHISM !!! Thus, slight changes in the node order etc. will result in a non-equal interface!

Parameters

toCompare the Graph_Interface to compare to

Returns: true if both graph interfaces are equal

Field Documentation

size_t ggl::chem::ClassIDGraph::classIdLength

protected

Definition at line 28 of file ClassIDGraph.hh.

const sgm::Graph_Interface& ggl::chem::ClassIDGraph::oriGraph

protected

Definition at line 26 of file ClassIDGraph.hh.

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

src/ggl/chem/ClassIDGraph.hh

Public Types

Public Member Functions

Static Public Member Functions

Static Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Field Documentation