OBMolAngleIter Class Reference

#include <openbabel/obiter.h>

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

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>

OpenBabel::OBMol mol;
OpenBabel::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());
}

Constructor & Destructor Documentation

OBMolAngleIter() [1/4]

OBMolAngleIter ( )

inline

OBMolAngleIter() [2/4]

OBMolAngleIter

(

OBMol *

mol

)

OBMolAngleIter() [3/4]

OBMolAngleIter

(

OBMol &

mol

)

OBMolAngleIter() [4/4]

OBMolAngleIter

(

const OBMolAngleIter &

ai

)

~OBMolAngleIter()

~OBMolAngleIter ( )

inline

Member Function Documentation

operator=()

OBMolAngleIter & operator=

(

const OBMolAngleIter &

ai

)

operator bool()

operator bool ( ) const

inline

Returns

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

operator++()

OBMolAngleIter & operator++

(

)

Preincrement – advance to the next angle and return.

operator*()

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