OBMolPairIter Class Reference

#include <openbabel/obiter.h>

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

Detailed Description

Iterate over all pairs of atoms (>1-4) in an OBMol.

Since

version 2.1.

To facilitate iteration through all pairs of atoms in a molecule, without resorting to bond indexes (which may change in the future), a variety of iterators are provided. These pairs of atoms are separated by 4 atoms or more (i.e., these are non-bonded interactions).

This has been made significantly easier by a series of macros in the obiter.h header file:

\#define FOR_PAIRS_OF_MOL(p,m)     for( OBMolPairIter     p(m); p; p++ )

Here is an example:

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

OpenBabel::OBMol mol;
OpenBabel::OBAtom *a, *b;
double rab;

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

   a = mol.GetAtom(p->first);
   b = mol.GetAtom(p->second);
   rab = a->GetDistance(b);
}

Constructor & Destructor Documentation

OBMolPairIter() [1/4]

OBMolPairIter ( )

inline

OBMolPairIter() [2/4]

OBMolPairIter

(

OBMol *

mol

)

OBMolPairIter() [3/4]

OBMolPairIter

(

OBMol &

mol

)

OBMolPairIter() [4/4]

OBMolPairIter

(

const OBMolPairIter &

ai

)

~OBMolPairIter()

~OBMolPairIter ( )

inline

Member Function Documentation

operator=()

OBMolPairIter & operator=

(

const OBMolPairIter &

ai

)

operator bool()

operator bool ( ) const

inline

Returns

Whether the iterator can still advance (i.e., visit more 1-4 atom pairs)

operator++()

OBMolPairIter & operator++

(

)

Preincrement – advance to the next 1-4 atom pair and return.

operator*()

std::vector<unsigned int> operator* ( ) const

inline

Returns

A vector of two atom indexes specifying the 1-4 atom pair

See also

OBAtom::GetIdx()

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

• obiter.h
• obiter.cpp