OBMolAtomIter Class Reference

#include <openbabel/obiter.h>

Public Member Functions
	OBMolAtomIter ()
	OBMolAtomIter (OBMol *mol)
	OBMolAtomIter (OBMol &mol)
	OBMolAtomIter (const OBMolAtomIter &ai)
	~OBMolAtomIter ()
OBMolAtomIter &	operator= (const OBMolAtomIter &ai)
	operator bool () const
OBMolAtomIter &	operator++ ()
OBMolAtomIter	operator++ (int)
OBAtom *	operator-> () const
OBAtom &	operator* () const

Detailed Description

Iterate over all atoms in an OBMol.

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

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

\#define FOR_ATOMS_OF_MOL(a,m)     for( OBMolAtomIter     a(m); a; ++a )

Here is an example:

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

OpenBabel::OBMol mol;
double exactMass = 0.0;
FOR_ATOMS_OF_MOL(a, mol)
{
   // The variable a behaves like OBAtom* when used with -> and * but
   // but needs to be explicitly converted when appearing as a parameter
   // in a function call - use &*a

   exactMass +=  a->GetExactMass();
}

Constructor & Destructor Documentation

OBMolAtomIter() [1/4]

OBMolAtomIter ( )

inline

OBMolAtomIter() [2/4]

OBMolAtomIter

(

OBMol *

mol

)

OBMolAtomIter() [3/4]

OBMolAtomIter

(

OBMol &

mol

)

OBMolAtomIter() [4/4]

OBMolAtomIter

(

const OBMolAtomIter &

ai

)

~OBMolAtomIter()

~OBMolAtomIter ( )

inline

Member Function Documentation

operator=()

OBMolAtomIter & operator=

(

const OBMolAtomIter &

ai

)

operator bool()

operator bool ( ) const

inline

Returns

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

operator++() [1/2]

OBMolAtomIter & operator++

(

)

Preincrement iterator – advance to next atom and return.

operator++() [2/2]

OBMolAtomIter operator++

(

int

)

Postincrement iterator – return the current atom and advance.

operator->()

OBAtom* operator-> ( ) const

inline

Returns

a pointer to the current atom

operator*()

OBAtom& operator* ( ) const

inline

Returns

a reference to the current atom

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

• obiter.h
• obiter.cpp