OBMolAngleIter Class Reference

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

#include <openbabel/obiter.h>

List of all members.

Public Member Functions
	OBMolAngleIter ()
	OBMolAngleIter (OBMol *mol)
	OBMolAngleIter (OBMol &mol)
	OBMolAngleIter (const OBMolAngleIter &ai)
	~OBMolAngleIter ()
OBMolAngleIter &	operator= (const OBMolAngleIter &ai)
	operator bool () const
OBMolAngleIter &	operator++ ()
std::vector< unsigned int >	operator* () const

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Detailed Description

Iterate over all angles in an OBMol.

Since:

version 2.1

To facilitate iteration through all angles 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_ANGLES_OF_MOL(a,m)     for( OBMolAngleIter     a(m); a; a++ )

Here is an example:

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

      OBMol mol;
      OBAtom *a, *b, *c;
      double ang;

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

         b = _mol.GetAtom((*angle)[0] + 1);
         a = _mol.GetAtom((*angle)[1] + 1);
         c = _mol.GetAtom((*angle)[2] + 1);
         ang = a->GetAngle(b->GetIdx(), c->GetIdx());
      }

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Constructor & Destructor Documentation

OBMolAngleIter

(

)

[inline]

OBMolAngleIter

(

OBMol *

mol )

OBMolAngleIter

(

OBMol &

mol )

OBMolAngleIter

(

const OBMolAngleIter &

ai )

~OBMolAngleIter

(

)

[inline]

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Member Function Documentation

OBMolAngleIter & operator=

(

const OBMolAngleIter &

ai )

operator bool

(

)

const [inline]

Returns:

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

OBMolAngleIter & operator++

(

)

Preincrement -- advance to the next angle and return.

std::vector<unsigned int> operator*

(

)

const [inline]

Returns:

A vector of three atom indexes specifying the angle

See also:

OBAtom::GetIdx()

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

• obiter.h
• obiter.cpp