OBMolAtomIter Class Reference

Iterate over all atoms in an OBMol. More...

#include <openbabel/obiter.h>

List of all members.

Public Member Functions

 OBMolAtomIter ()
 OBMolAtomIter (OBMol *mol)
 OBMolAtomIter (OBMol &mol)
 OBMolAtomIter (const OBMolAtomIter &ai)
 ~OBMolAtomIter ()
OBMolAtomIteroperator= (const OBMolAtomIter &ai)
 operator bool () const
OBMolAtomIteroperator++ ()
OBMolAtomIter operator++ (int)
OBAtomoperator-> () const
OBAtomoperator* () 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>

      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 (  ) [inline]
OBMolAtomIter ( OBMol mol )
OBMolAtomIter ( OBMol mol )
OBMolAtomIter ( const OBMolAtomIter ai )
~OBMolAtomIter (  ) [inline]

Member Function Documentation

OBMolAtomIter & operator= ( const OBMolAtomIter ai )
operator bool (  ) const [inline]
Returns:
Whether the iterator can still advance (i.e., visit more atoms)
OBMolAtomIter & operator++ (  )

Preincrement iterator -- advance to next atom and return.

OBMolAtomIter operator++ ( int   )

Postincrement iterator -- return the current atom and advance.

OBAtom* operator-> (  ) const [inline]
Returns:
a pointer to the current atom
OBAtom& operator* (  ) const [inline]
Returns:
a reference to the current atom

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