OBResidueIter Class Reference

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

#include <openbabel/obiter.h>

List of all members.

Public Member Functions

 OBResidueIter ()
 OBResidueIter (OBMol *mol)
 OBResidueIter (OBMol &mol)
 OBResidueIter (const OBResidueIter &ri)
 ~OBResidueIter ()
OBResidueIter & operator= (const OBResidueIter &ri)
 operator bool () const
OBResidueIter & operator++ ()
OBResidueIter operator++ (int)
OBResidue * operator-> () const
OBResidue & operator* () const

Detailed Description

Iterate over all residues in an OBMol.

To facilitate iteration through all residues in a molecule, without resorting to residue indexes (which may change in the future) a variety of iterator classes and methods are provided.

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

      \#define FOR_RESIDUES_OF_MOL(r,m)     for( OBResidueIter     r(m); r; ++r )

Here is an example: 

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

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

         if (r->GetName() == resname && r->GetNum() == rnum) 
         {
            // got a match, let's go to work
            ...
         }
      }

Constructor & Destructor Documentation

OBResidueIter (  )  [inline]

OBResidueIter ( OBMol *  mol  ) 

OBResidueIter ( OBMol &  mol  ) 

OBResidueIter ( const OBResidueIter &  ri  ) 

~OBResidueIter (  )  [inline]

Member Function Documentation

OBResidueIter & operator= ( const OBResidueIter &  ri  ) 

operator bool (  )  const [inline]

Returns:
Whether the iterator can still advance (i.e., visit more residues)

OBResidueIter & operator++ (  ) 

Preincrement -- advance to the next residue and return.

Referenced by OBResidueIter::operator++().

OBResidueIter operator++ ( int   ) 

Postincrement -- return the current state and advance to the next residue.

OBResidue* operator-> (  )  const [inline]

Returns:
a pointer to the current residue

OBResidue& operator* (  )  const [inline]

Returns:
a reference to the current residue

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