OBMolTorsionIter Class Reference

#include <openbabel/obiter.h>

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

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>

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

Constructor & Destructor Documentation

OBMolTorsionIter() [1/4]

OBMolTorsionIter ( )

inline

OBMolTorsionIter() [2/4]

OBMolTorsionIter

(

OBMol *

mol

)

OBMolTorsionIter() [3/4]

OBMolTorsionIter

(

OBMol &

mol

)

OBMolTorsionIter() [4/4]

OBMolTorsionIter

(

const OBMolTorsionIter &

ai

)

~OBMolTorsionIter()

~OBMolTorsionIter ( )

inline

Member Function Documentation

operator=()

OBMolTorsionIter & operator=

(

const OBMolTorsionIter &

ai

)

operator bool()

operator bool ( ) const

inline

Returns

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

operator++()

OBMolTorsionIter & operator++

(

)

Preincrement – advance to the next torsion and return.

operator*()

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