OBResidueIter Class Reference

#include <openbabel/obiter.h>

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>

OpenBabel::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() [1/4]

OBResidueIter ( )

inline

OBResidueIter() [2/4]

OBResidueIter

(

OBMol *

mol

)

OBResidueIter() [3/4]

OBResidueIter

(

OBMol &

mol

)

OBResidueIter() [4/4]

OBResidueIter

(

const OBResidueIter &

ri

)

~OBResidueIter()

~OBResidueIter ( )

inline

Member Function Documentation

operator=()

OBResidueIter & operator=

(

const OBResidueIter &

ri

)

operator bool()

operator bool ( ) const

inline

Returns

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

operator++() [1/2]

OBResidueIter & operator++

(

)

Preincrement – advance to the next residue and return.

operator++() [2/2]

OBResidueIter operator++

(

int

)

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

operator->()

OBResidue* operator-> ( ) const

inline

Returns

a pointer to the current residue

operator*()

OBResidue& operator* ( ) const

inline

Returns

a reference to the current residue

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

• obiter.h
• obiter.cpp