CDPL::Chem::BondContainer Class Reference

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

Public Member Functions
virtual std::size_t	getNumBonds () const =0
	Returns the number of stored Chem::Bond objects. More...
virtual const Bond &	getBond (std::size_t idx) const =0
	Returns a const reference to the Chem::Bond instance 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 objects. More...
ConstBondIterator	getBondsEnd () const
	Returns a constant iterator pointing to the end of the stored const Chem::Bond objects. More...
BondIterator	getBondsBegin ()
	Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects. More...
BondIterator	getBondsEnd ()
	Returns a mutable iterator pointing to the end of the stored Chem::Bond objects. More...
ConstBondIterator	begin () const
	Returns a constant iterator pointing to the beginning of the stored const Chem::Bond objects. More...
ConstBondIterator	end () const
	Returns a constant iterator pointing to the end of the stored const Chem::Bond objects. More...
BondIterator	begin ()
	Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects. More...
BondIterator	end ()
	Returns a mutable iterator pointing to the end of the stored Chem::Bond objects. More...
virtual bool	containsBond (const Bond &bond) const =0
	Tells whether the specified Chem::Bond instance is stored in this container. More...
virtual std::size_t	getBondIndex (const Bond &bond) const =0
	Returns the index of the specified Chem::Bond instance in this container. More...
virtual void	orderBonds (const BondCompareFunction &func)=0
	Orders the stored 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)
	Assignment operator. More...

Detailed Description

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

Implementations have to guarantee that a given Chem::Bond object 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 objects.

BondIterator

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

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

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 stored Chem::Bond objects.

Returns

The number of stored Chem::Bond objects.

Implemented in CDPL::Chem::Molecule, 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 Chem::Bond instance at index idx.

Parameters

idx	The zero-based index of the Chem::Bond instance to return.

Returns

A const reference to the Chem::Bond instance at the specified index.

Exceptions

Base::IndexError

if the container is empty or idx is not in the range [0, getNumBonds() - 1].

Implemented in CDPL::Chem::Molecule, 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 Chem::Bond instance to return.

Returns

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

Exceptions

Base::IndexError

if the number of bonds is zero or idx is not in the range [0, getNumBonds() - 1].

Implemented in CDPL::Chem::Molecule, 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 objects.

Returns

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

getBondsEnd() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::getBondsEnd

(

)

const

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

Returns

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

getBondsBegin() [2/2]

BondIterator CDPL::Chem::BondContainer::getBondsBegin

(

)

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

Returns

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

getBondsEnd() [2/2]

BondIterator CDPL::Chem::BondContainer::getBondsEnd

(

)

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

Returns

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

begin() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::begin

(

)

const

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

Returns

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

end() [1/2]

ConstBondIterator CDPL::Chem::BondContainer::end

(

)

const

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

Returns

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

begin() [2/2]

BondIterator CDPL::Chem::BondContainer::begin

(

)

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

Returns

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

end() [2/2]

BondIterator CDPL::Chem::BondContainer::end

(

)

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

Returns

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

containsBond()

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

pure virtual

Tells whether the specified Chem::Bond instance is stored in this container.

Parameters

bond	The Chem::Bond instance to look for.

Returns

true if bond is stored in the container, and false otherwise.

Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Molecule, 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 Chem::Bond instance in this container.

Parameters

bond	The Chem::Bond instance for which to return the index.

Returns

The zero-based index of the specified Chem::Bond instance.

Exceptions

Base::ItemNotFound

if the specified Chem::Bond instance could not be found.

Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Molecule, 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 stored 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

Assignment operator.

Parameters

cntnr

The other container to copy.

Returns

A reference to itself.

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

• BondContainer.hpp