BondIterators.h
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//
// Copyright (C) 2002-2006 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
/*! \file BondIterators.h
\brief various tools for iterating over a molecule's Bonds
<b>WARNING:</b> If you go changing the molecule underneath one of
these iterators you will be sad...
*/
#ifndef _RD_BOND_ITERATORS_H
#define _RD_BOND_ITERATORS_H
#include "ROMol.h"
namespace RDKit {
//! \brief iterator for a molecule's bonds, currently BiDirectional,
//! but it theoretically ought to be RandomAccess.
class BondIterator_ {
// FIX: I'm not pleased with the lack of internal testing code
// (PREs and the like) in here
public:
BondIterator_() : _mol(NULL){};
BondIterator_(ROMol *mol);
BondIterator_(ROMol *mol, ROMol::EDGE_ITER pos);
BondIterator_(const BondIterator_ &other);
BondIterator_ &operator=(const BondIterator_ &other);
bool operator==(const BondIterator_ &other) const;
bool operator!=(const BondIterator_ &other) const;
Bond *operator*() const;
// pre-increment
BondIterator_ &operator++();
BondIterator_ operator++(int);
// pre-decrement
BondIterator_ &operator--();
BondIterator_ operator--(int);
private:
ROMol::EDGE_ITER _beg, _end, _pos;
ROMol *_mol;
};
//! \brief const iterator for a molecule's bonds, currently BiDirectional,
//! but it theoretically ought to be RandomAccess.
class ConstBondIterator_ {
public:
ConstBondIterator_() : _mol(NULL){};
ConstBondIterator_(ROMol const *mol);
ConstBondIterator_(ROMol const *mol, ROMol::EDGE_ITER pos);
ConstBondIterator_(const ConstBondIterator_ &other);
ConstBondIterator_ &operator=(const ConstBondIterator_ &other);
bool operator==(const ConstBondIterator_ &other) const;
bool operator!=(const ConstBondIterator_ &other) const;
Bond const *operator*() const;
// pre-increment
ConstBondIterator_ &operator++();
ConstBondIterator_ operator++(int);
// pre-decrement
ConstBondIterator_ &operator--();
ConstBondIterator_ operator--(int);
private:
ROMol::EDGE_ITER _beg, _end, _pos;
ROMol const *_mol;
};
}
#endif
RDKit::ConstBondIterator_::ConstBondIterator_
ConstBondIterator_()
Definition: BondIterators.h:53
RDKit::BondIterator_::BondIterator_
BondIterator_()
Definition: BondIterators.h:30
ROMol.h
Defines the primary molecule class ROMol as well as associated typedefs.
RDKit::BondIterator_
iterator for a molecule&#39;s bonds, currently BiDirectional, but it theoretically ought to be RandomAcce...
Definition: BondIterators.h:26
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::BondIterator_::operator=
BondIterator_ & operator=(const BondIterator_ &other)
RDKit::BondIterator_::operator==
bool operator==(const BondIterator_ &other) const
RDKit::ConstBondIterator_
const iterator for a molecule&#39;s bonds, currently BiDirectional, but it theoretically ought to be Rand...
Definition: BondIterators.h:51
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::BondIterator_::operator*
Bond * operator*() const
RDKit::Bond
class for representing a bond
Definition: Bond.h:46
RDKit::BondIterator_::operator--
BondIterator_ & operator--()
RDKit::BondIterator_::operator!=
bool operator!=(const BondIterator_ &other) const
RDKit::BondIterator_::operator++
BondIterator_ & operator++()