OBResidueAtomIter Class Reference

#include <openbabel/obiter.h>

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

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>

OpenBabel::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();
      }
   }
}

Constructor & Destructor Documentation

OBResidueAtomIter() [1/4]

OBResidueAtomIter ( )

inline

OBResidueAtomIter() [2/4]

OBResidueAtomIter

(

OBResidue *

res

)

OBResidueAtomIter() [3/4]

OBResidueAtomIter

(

OBResidue &

res

)

OBResidueAtomIter() [4/4]

OBResidueAtomIter

(

const OBResidueAtomIter &

ri

)

~OBResidueAtomIter()

~OBResidueAtomIter ( )

inline

Member Function Documentation

operator=()

OBResidueAtomIter & operator=

(

const OBResidueAtomIter &

ri

)

operator bool()

operator bool ( ) const

inline

Returns

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

operator++() [1/2]

OBResidueAtomIter & operator++

(

)

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

Referenced by OBResidueAtomIter::operator++().

operator++() [2/2]

OBResidueAtomIter operator++

(

int

)

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

operator->()

OBAtom* operator-> ( ) const

inline

Returns

a pointer to the current atom

operator*()

OBAtom& operator* ( ) const

inline

Returns

a reference to the current atom

---

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

• obiter.h
• obiter.cpp