OBMolBondBFSIter Class Reference

#include <openbabel/obiter.h>

Public Member Functions
	OBMolBondBFSIter ()
	OBMolBondBFSIter (OBMol *mol, int StartIndex=0)
	OBMolBondBFSIter (OBMol &mol, int StartIndex=0)
	OBMolBondBFSIter (const OBMolBondBFSIter &ai)
	~OBMolBondBFSIter ()
OBMolBondBFSIter &	operator= (const OBMolBondBFSIter &ai)
	operator bool () const
OBMolBondBFSIter &	operator++ ()
OBMolBondBFSIter	operator++ (int)
OBBond *	operator-> () const
OBBond &	operator* () const
int	CurrentDepth () const

Detailed Description

Iterate over all bonds in an OBMol in a breadth-first search (BFS)

Since

version 2.3

To facilitate iteration through all bonds in a molecule, without resorting to bond indexes (which will change in the future), a variety of iterator methods are provided.

This class provides a breadth-first search ordering of bonds. When one connected component is exhausted, the iterator will start at another until all bonds are visited. No guarantee is made as to the ordering of iteration through connected components.

The iterator maintains an internal queue and list of visited atoms. As such it may not be appropriate for memory-constrained situations when iterating through large molecules.

Use of this iterator has been made significantly easier by a series of macros in the obiter.h header file:

\#define FOR_BONDBFS_OF_MOL(a,m)     for( OBMolBondBFSIter     a(m); a; ++a )

Here is an example:

#include <openbabel/obiter.h>
#include <openbabel/mol.h>

OpenBabel::OBMol mol;
FOR_BONDBFS_OF_MOL(b, mol)
{
   // The variable b behaves like OBBond* when used with -> and * but
   // but needs to be explicitly converted when appearing as a parameter
   // in a function call - use &*a

}

Constructor & Destructor Documentation

OBMolBondBFSIter() [1/4]

OBMolBondBFSIter ( )

inline

OBMolBondBFSIter() [2/4]

OBMolBondBFSIter	(	OBMol *	mol,
		int	StartIndex = 0
	)

OBMolBondBFSIter() [3/4]

OBMolBondBFSIter	(	OBMol &	mol,
		int	StartIndex = 0
	)

OBMolBondBFSIter() [4/4]

OBMolBondBFSIter

(

const OBMolBondBFSIter &

ai

)

~OBMolBondBFSIter()

~OBMolBondBFSIter ( )

inline

Member Function Documentation

operator=()

OBMolBondBFSIter & operator=

(

const OBMolBondBFSIter &

ai

)

operator bool()

operator bool ( ) const

inline

Returns

Whether the iterator can still advance (i.e., visit more atoms)

operator++() [1/2]

OBMolBondBFSIter & operator++

(

)

Preincrement – advance to the next atom in the BFS list and return.

Referenced by OBMolBondBFSIter::operator++(), OBMolBondIter::operator++(), OBAtomAtomIter::operator++(), OBAtomBondIter::operator++(), and OBResidueIter::operator++().

operator++() [2/2]

OBMolBondBFSIter operator++

(

int

)

Postincrement – return the current atom and advance to the next atom.

operator->()

OBBond* operator-> ( ) const

inline

Returns

a pointer to the current atom

operator*()

OBBond& operator* ( ) const

inline

Returns

a reference to the current atom

CurrentDepth()

int CurrentDepth

(

)

const

Returns

the current depth of the iterator

Since

version 2.2

---

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

• obiter.h
• obiter.cpp