OBMolTorsionIter Class Reference

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

#include <openbabel/obiter.h>

List of all members.

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

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Detailed Description

Iterate over all torsions in an OBMol.

Since:

version 2.1

To facilitate iteration through all torsions 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_TORSIONS_OF_MOL(t,m)  for( OBMolTorsionIter   t(m); t; t++ )

Here is an example:

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

      OBMol mol;
      OBAtom *a, *b, *c, *d;
      double tor;

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

         a = _mol.GetAtom((*t)[0] + 1); // indices in vector start from 0!!!
         b = _mol.GetAtom((*t)[1] + 1);
         c = _mol.GetAtom((*t)[2] + 1);
         d = _mol.GetAtom((*t)[3] + 1);
         tor = mol.GetTorsion(a->GetIdx(), b->GetIdx(), c->GetIdx(), d->GetIdx());
      }

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Constructor & Destructor Documentation

OBMolTorsionIter

(

)

[inline]

OBMolTorsionIter

(

OBMol *

mol )

OBMolTorsionIter

(

OBMol &

mol )

OBMolTorsionIter

(

const OBMolTorsionIter &

ai )

~OBMolTorsionIter

(

)

[inline]

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Member Function Documentation

OBMolTorsionIter & operator=

(

const OBMolTorsionIter &

ai )

operator bool

(

)

const [inline]

Returns:

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

OBMolTorsionIter & operator++

(

)

Preincrement -- advance to the next torsion and return.

std::vector<unsigned int> operator*

(

)

const [inline]

Returns:

A vector of four atom indexes specifying the torsion

See also:

OBAtom::GetIdx()

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

• obiter.h
• obiter.cpp