OBMolAtomIter Class Reference

#include <openbabel/obiter.h>

List of all members.

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

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>

      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

Member Function Documentation

• obiter.h
• obiter.cpp