Common interface for data structures that support a random access to stored Chem::Bond instances. More...

#include <BondContainer.hpp>

Inheritance diagram for CDPL::Chem::BondContainer:

Public Types
typedef Util::IndexedElementIterator< const Bond, ConstBondAccessor >	ConstBondIterator
	A constant random access iterator used to iterate over the stored `const` Chem::Bond instances. More...

typedef Util::IndexedElementIterator< Bond, BondAccessor >	BondIterator
	A mutable random access iterator used to iterate over the stored Chem::Bond instances. More...

Public Member Functions
virtual std::size_t	getNumBonds () const =0
	Returns the number of bonds. More...

virtual const Bond &	getBond (std::size_t idx) const =0
	Returns a `const` reference to the bond at index idx. More...

virtual Bond &	getBond (std::size_t idx)=0
	Returns a non-`const` reference to the bond at index idx. More...

ConstBondIterator	getBondsBegin () const
	Returns a constant iterator pointing to the beginning of the stored `const` Chem::Bond instances. More...

ConstBondIterator	getBondsEnd () const
	Returns a constant iterator pointing to the end of the stored `const` Chem::Bond instances. More...

BondIterator	getBondsBegin ()
	Returns a mutable iterator pointing to the beginning of the stored Chem::Bond instances. More...

BondIterator	getBondsEnd ()
	Returns a mutable iterator pointing to the end of the stored Chem::Bond instances. More...

ConstBondIterator	begin () const
	Returns a constant iterator pointing to the beginning of the stored `const` Chem::Bond instances. More...

ConstBondIterator	end () const
	Returns a constant iterator pointing to the end of the stored `const` Chem::Bond instances. More...

BondIterator	begin ()
	Returns a mutable iterator pointing to the beginning of the stored Chem::Bond instances. More...

BondIterator	end ()
	Returns a mutable iterator pointing to the end of the stored Chem::Bond instances. More...

virtual bool	containsBond (const Bond &bond) const =0
	Tells whether the specified bond is part of the bond sequence. More...

virtual std::size_t	getBondIndex (const Bond &bond) const =0
	Returns the index of the specified bond. More...

virtual void	orderBonds (const BondCompareFunction &func)=0
	Orders the bonds according to criteria implemented by the provided bond comparison function. More...

const BondContainer &	getBonds () const
	Returns a `const` reference to itself. More...

BondContainer &	getBonds ()
	Returns a reference to itself. More...

Protected Member Functions
virtual	~BondContainer ()
	Virtual destructor. More...

BondContainer &	operator= (const BondContainer &cntnr)
	Replaces the current set of properties by a copy of the properties of the container cntnr. More...

Detailed Description

Common interface for data structures that support a random access to stored Chem::Bond instances.

Implementations have to guarantee that a given Chem::Bond instance is stored only once and its index is unique amongst all contained Chem::Bond instances. Otherwise algorithms that rely on this behaviour may not work correctly!

Member Typedef Documentation

◆ ConstBondIterator

typedef Util::IndexedElementIterator<const Bond, ConstBondAccessor> CDPL::Chem::BondContainer::ConstBondIterator

A constant random access iterator used to iterate over the stored const Chem::Bond instances.

◆ BondIterator

typedef Util::IndexedElementIterator<Bond, BondAccessor> CDPL::Chem::BondContainer::BondIterator

A mutable random access iterator used to iterate over the stored Chem::Bond instances.

Constructor & Destructor Documentation

◆ ~BondContainer()

virtual CDPL::Chem::BondContainer::~BondContainer ( )

inlineprotectedvirtual

Virtual destructor.

Member Function Documentation

◆ getNumBonds()

virtual std::size_t CDPL::Chem::BondContainer::getNumBonds ( ) const

pure virtual

Returns the number of bonds.

Returns: The number of bonds.

Implemented in CDPL::Chem::Atom, CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ getBond() [1/2]

virtual const Bond& CDPL::Chem::BondContainer::getBond ( std::size_t idx ) const

pure virtual

Returns a const reference to the bond at index idx.

Parameters

idx	The zero-based index of the bond to return.

Returns: A const reference to the bond at the specified index.

Exceptions

Base::IndexError if idx is not in the range [0, getNumBonds()).

Implemented in CDPL::Chem::Atom, CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ getBond() [2/2]

virtual Bond& CDPL::Chem::BondContainer::getBond ( std::size_t idx )

pure virtual

Returns a non-const reference to the bond at index idx.

Parameters

idx	The zero-based index of the bond to return.

Returns: A non-const reference to the bond at the specified index.

Exceptions

Base::IndexError if idx is not in the range [0, getNumBonds()).

Implemented in CDPL::Chem::Atom, CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ getBondsBegin() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::getBondsBegin ( ) const

Returns a constant iterator pointing to the beginning of the stored const Chem::Bond instances.

Returns: A constant iterator pointing to the beginning of the stored const Chem::Bond instances.

◆ getBondsEnd() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::getBondsEnd ( ) const

Returns a constant iterator pointing to the end of the stored const Chem::Bond instances.

Returns: A constant iterator pointing to the end of the stored const Chem::Bond instances.

◆ getBondsBegin() [2/2]

BondIterator CDPL::Chem::BondContainer::getBondsBegin ( )

Returns a mutable iterator pointing to the beginning of the stored Chem::Bond instances.

Returns: A mutable iterator pointing to the beginning of the stored Chem::Bond instances.

◆ getBondsEnd() [2/2]

BondIterator CDPL::Chem::BondContainer::getBondsEnd ( )

Returns a mutable iterator pointing to the end of the stored Chem::Bond instances.

Returns: A mutable iterator pointing to the end of the stored Chem::Bond instances.

◆ begin() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::begin ( ) const

Returns a constant iterator pointing to the beginning of the stored const Chem::Bond instances.

Returns: A constant iterator pointing to the beginning of the stored const Chem::Bond instances.

◆ end() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::end ( ) const

Returns a constant iterator pointing to the end of the stored const Chem::Bond instances.

Returns: A constant iterator pointing to the end of the stored const Chem::Bond instances.

◆ begin() [2/2]

BondIterator CDPL::Chem::BondContainer::begin ( )

Returns a mutable iterator pointing to the beginning of the stored Chem::Bond instances.

Returns: A mutable iterator pointing to the beginning of the stored Chem::Bond instances.

◆ end() [2/2]

BondIterator CDPL::Chem::BondContainer::end ( )

Returns a mutable iterator pointing to the end of the stored Chem::Bond instances.

Returns: A mutable iterator pointing to the end of the stored Chem::Bond instances.

◆ containsBond()

virtual bool CDPL::Chem::BondContainer::containsBond ( const Bond & bond ) const

pure virtual

Tells whether the specified bond is part of the bond sequence.

Parameters

bond	The bond to look for.

Returns: true if bond is part of the sequence, and false otherwise.

Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Atom, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ getBondIndex()

virtual std::size_t CDPL::Chem::BondContainer::getBondIndex ( const Bond & bond ) const

pure virtual

Returns the index of the specified bond.

Parameters

bond	The bond for which to return the index.

Returns: The zero-based index of the specified bond.

Exceptions

Base::ItemNotFound if the specified bond could not be found.

Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Atom, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ orderBonds()

virtual void CDPL::Chem::BondContainer::orderBonds ( const BondCompareFunction & func )

pure virtual

Orders the bonds according to criteria implemented by the provided bond comparison function.

Parameters

func	The bond comparison function implementing the applied ordering criteria.

Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Fragment, CDPL::Chem::BasicMolecule, and CDPL::Chem::BasicAtom.

◆ getBonds() [1/2]

const BondContainer& CDPL::Chem::BondContainer::getBonds ( ) const

inline

Returns a const reference to itself.

Returns: A const reference to itself.

◆ getBonds() [2/2]

BondContainer& CDPL::Chem::BondContainer::getBonds ( )

inline

Returns a reference to itself.

Returns: A reference to itself.

◆ operator=()

BondContainer& CDPL::Chem::BondContainer::operator= ( const BondContainer & cntnr )

protected

Replaces the current set of properties by a copy of the properties of the container cntnr.

Parameters

cntnr The container to copy.

Returns: A reference to itself.

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

BondContainer.hpp

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ ConstBondIterator

◆ BondIterator

Constructor & Destructor Documentation

◆ ~BondContainer()

Member Function Documentation

◆ getNumBonds()

◆ getBond() [1/2]

◆ getBond() [2/2]

◆ getBondsBegin() [1/2]

◆ getBondsEnd() [1/2]

◆ getBondsBegin() [2/2]

◆ getBondsEnd() [2/2]

◆ begin() [1/2]

◆ end() [1/2]

◆ begin() [2/2]

◆ end() [2/2]

◆ containsBond()

◆ getBondIndex()

◆ orderBonds()

◆ getBonds() [1/2]

◆ getBonds() [2/2]

◆ operator=()