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...
*/
#include <RDGeneral/export.h>
#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 RDKIT_GRAPHMOL_EXPORT BondIterator_ {
// FIX: I'm not pleased with the lack of internal testing code
// (PREs and the like) in here
public:
BondIterator_() {}
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{nullptr};
};
//! \brief const iterator for a molecule's bonds, currently BiDirectional,
//! but it theoretically ought to be RandomAccess.
class RDKIT_GRAPHMOL_EXPORT ConstBondIterator_ {
public:
ConstBondIterator_() {}
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{nullptr};
};
} // namespace RDKit
#endif
ROMol.h
Defines the primary molecule class ROMol as well as associated typedefs.
RDKit::BondIterator_
iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAcce...
Definition: BondIterators.h:27
RDKit::BondIterator_::BondIterator_
BondIterator_(ROMol *mol)
RDKit::BondIterator_::operator++
BondIterator_ & operator++()
RDKit::BondIterator_::operator=
BondIterator_ & operator=(const BondIterator_ &other)
RDKit::BondIterator_::operator!=
bool operator!=(const BondIterator_ &other) const
RDKit::BondIterator_::BondIterator_
BondIterator_(const BondIterator_ &other)
RDKit::BondIterator_::BondIterator_
BondIterator_()
Definition: BondIterators.h:31
RDKit::BondIterator_::operator++
BondIterator_ operator++(int)
RDKit::BondIterator_::operator--
BondIterator_ & operator--()
RDKit::BondIterator_::BondIterator_
BondIterator_(ROMol *mol, ROMol::EDGE_ITER pos)
RDKit::BondIterator_::operator*
Bond * operator*() const
RDKit::BondIterator_::operator--
BondIterator_ operator--(int)
RDKit::BondIterator_::operator==
bool operator==(const BondIterator_ &other) const
RDKit::Bond
class for representing a bond
Definition: Bond.h:46
RDKit::ConstBondIterator_
const iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be Rand...
Definition: BondIterators.h:52
RDKit::ConstBondIterator_::operator*
Bond const * operator*() const
RDKit::ConstBondIterator_::operator--
ConstBondIterator_ operator--(int)
RDKit::ConstBondIterator_::operator++
ConstBondIterator_ & operator++()
RDKit::ConstBondIterator_::ConstBondIterator_
ConstBondIterator_(const ConstBondIterator_ &other)
RDKit::ConstBondIterator_::operator--
ConstBondIterator_ & operator--()
RDKit::ConstBondIterator_::ConstBondIterator_
ConstBondIterator_(ROMol const *mol, ROMol::EDGE_ITER pos)
RDKit::ConstBondIterator_::ConstBondIterator_
ConstBondIterator_(ROMol const *mol)
RDKit::ConstBondIterator_::operator=
ConstBondIterator_ & operator=(const ConstBondIterator_ &other)
RDKit::ConstBondIterator_::operator==
bool operator==(const ConstBondIterator_ &other) const
RDKit::ConstBondIterator_::operator++
ConstBondIterator_ operator++(int)
RDKit::ConstBondIterator_::ConstBondIterator_
ConstBondIterator_()
Definition: BondIterators.h:54
RDKit::ConstBondIterator_::operator!=
bool operator!=(const ConstBondIterator_ &other) const
RDKit::ROMol
Definition: ROMol.h:178
export.h
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:209
RDKit
Std stuff.
Definition: Abbreviations.h:18