OBResidueAtomIter Class Reference

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

#include <openbabel/obiter.h>

List of all members.

Public Member Functions
	OBResidueAtomIter ()
	OBResidueAtomIter (OBResidue *res)
	OBResidueAtomIter (OBResidue &res)
	OBResidueAtomIter (const OBResidueAtomIter &ri)
	~OBResidueAtomIter ()
OBResidueAtomIter &	operator= (const OBResidueAtomIter &ri)
	operator bool () const
OBResidueAtomIter &	operator++ ()
OBResidueAtomIter	operator++ (int)
OBAtom *	operator-> () const
OBAtom &	operator* () const

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Detailed Description

Iterate over all atoms in an OBResidue.

To facilitate iteration through all atoms in a residue, without resorting to atom 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_ATOMS_OF_RESIDUE(a,r)     for( OBResidueAtomIter     a(r); a; ++a )

Here is an example:

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

      OBMol mol;
      double residueMass = 0.0;
      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)
         {
            FOR_ATOMS_OF_RESIDUE(a, &*r)
            {
               residueMass += a->GetMass();
            }
         }
      }

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Constructor & Destructor Documentation

OBResidueAtomIter

(

)

[inline]

OBResidueAtomIter

(

OBResidue *

res )

OBResidueAtomIter

(

OBResidue &

res )

OBResidueAtomIter

(

const OBResidueAtomIter &

ri )

~OBResidueAtomIter

(

)

[inline]

---

Member Function Documentation

OBResidueAtomIter & operator=

(

const OBResidueAtomIter &

ri )

operator bool

(

)

const [inline]

Returns:

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

OBResidueAtomIter & operator++

(

)

Preincrement -- advance to the next atom (if any) and return.

Referenced by OBResidueAtomIter::operator++().

OBResidueAtomIter operator++

(

int

)

Postincrement -- return the current state and advance to the next atom (if any)

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

• obiter.h
• obiter.cpp