#include <TopologicalEntityAlignment.hpp>

Inheritance diagram for CDPL::Chem::TopologicalEntityAlignment< T >:

Public Types
typedef T	EntityType
	The actual entity type. More...

typedef std::vector< const EntityType * >	EntitySet
	The container storing the entities to align. More...

typedef boost::indirect_iterator< typename EntitySet::const_iterator, const EntityType >	ConstEntityIterator
	A constant iterator over the stored entities. More...

typedef std::function< bool(const EntityType &, const EntityType &)>	EntityMatchFunction
	A generic wrapper class used to store a user-defined entity match constraint function. More...

typedef std::function< bool(const EntityType &, const EntityType &, const EntityType &, const EntityType &)>	EntityPairMatchFunction
	A generic wrapper class used to store a user-defined entity-pair match constraint function. More...

Public Member Functions
	TopologicalEntityAlignment ()
	Constructs the `TopologicalEntityAlignment` instance. More...

virtual	~TopologicalEntityAlignment ()
	Virtual destructor. More...

void	setEntityMatchFunction (const EntityMatchFunction &func)
	Specifies a function for restricting allowed entity mappings in the search for alignment solutions. More...

const EntityMatchFunction &	getEntityMatchFunction () const
	Returns the function that was registered for restricting allowed entity mappings. More...

void	setEntityPairMatchFunction (const EntityPairMatchFunction &func)
	Specifies a function for checking the compatibility of entity-pairs in the search for alignment solutions. More...

const EntityPairMatchFunction &	getEntityPairMatchFunction () const
	Returns the function that was registered for checking the compatibility of entity-pairs. More...

void	addEntity (const EntityType &entity, bool first_set)
	Adds an entity to the specified alignment entity set. More...

void	clearEntities (bool first_set)
	Removes all entities in the specified alignment entity set. More...

std::size_t	getNumEntities (bool first_set) const
	Returns the number of entities in the specified alignment entity set. More...

ConstEntityIterator	getEntitiesBegin (bool first_set) const
	Returns a constant iterator pointing to the beginning of the entities stored in the specified set. More...

ConstEntityIterator	getEntitiesEnd (bool first_set) const
	Returns a constant iterator pointing to the end of the entities stored in the specified set. More...

const EntityType &	getEntity (std::size_t idx, bool first_set) const
	Returns a non-`const` reference to the stored entity at index idx in the specified set. More...

bool	nextAlignment (Util::STPairArray &mapping)
	Searches for the next alignment solution and stores the corresponding mapping of the entities in the first set to the entities in the second set in the map provided as an argument. More...

void	reset ()

Detailed Description

template<typename T>
class CDPL::Chem::TopologicalEntityAlignment< T >

TopologicalEntityAlignment.

Member Typedef Documentation

◆ EntityType

template<typename T >

typedef T CDPL::Chem::TopologicalEntityAlignment< T >::EntityType

The actual entity type.

◆ EntitySet

template<typename T >

typedef std::vector<const EntityType*> CDPL::Chem::TopologicalEntityAlignment< T >::EntitySet

The container storing the entities to align.

◆ ConstEntityIterator

template<typename T >

typedef boost::indirect_iterator<typename EntitySet::const_iterator, const EntityType> CDPL::Chem::TopologicalEntityAlignment< T >::ConstEntityIterator

A constant iterator over the stored entities.

◆ EntityMatchFunction

template<typename T >

typedef std::function<bool(const EntityType&, const EntityType&)> CDPL::Chem::TopologicalEntityAlignment< T >::EntityMatchFunction

A generic wrapper class used to store a user-defined entity match constraint function.

◆ EntityPairMatchFunction

template<typename T >

typedef std::function<bool(const EntityType&, const EntityType&, const EntityType&, const EntityType&)> CDPL::Chem::TopologicalEntityAlignment< T >::EntityPairMatchFunction

A generic wrapper class used to store a user-defined entity-pair match constraint function.

Constructor & Destructor Documentation

◆ TopologicalEntityAlignment()

template<typename T >

CDPL::Chem::TopologicalEntityAlignment< T >::TopologicalEntityAlignment ( )

inline

Constructs the TopologicalEntityAlignment instance.

◆ ~TopologicalEntityAlignment()

template<typename T >

virtual CDPL::Chem::TopologicalEntityAlignment< T >::~TopologicalEntityAlignment ( )

inlinevirtual

Virtual destructor.

Member Function Documentation

◆ setEntityMatchFunction()

template<typename T >

void CDPL::Chem::TopologicalEntityAlignment< T >::setEntityMatchFunction ( const EntityMatchFunction & func )

Specifies a function for restricting allowed entity mappings in the search for alignment solutions.

Parameters

func	The constraint check function.

◆ getEntityMatchFunction()

template<typename T >

const CDPL::Chem::TopologicalEntityAlignment< T >::EntityMatchFunction & CDPL::Chem::TopologicalEntityAlignment< T >::getEntityMatchFunction

Returns the function that was registered for restricting allowed entity mappings.

Returns: The registered constraint check function.

◆ setEntityPairMatchFunction()

template<typename T >

void CDPL::Chem::TopologicalEntityAlignment< T >::setEntityPairMatchFunction ( const EntityPairMatchFunction & func )

Specifies a function for checking the compatibility of entity-pairs in the search for alignment solutions.

Parameters

func	The constraint check function.

Note: This function gets only called for pairs with already matching first and second entities.

◆ getEntityPairMatchFunction()

template<typename T >

const CDPL::Chem::TopologicalEntityAlignment< T >::EntityPairMatchFunction & CDPL::Chem::TopologicalEntityAlignment< T >::getEntityPairMatchFunction

Returns the function that was registered for checking the compatibility of entity-pairs.

Returns: The registered constraint check function.

◆ addEntity()

template<typename T >

void CDPL::Chem::TopologicalEntityAlignment< T >::addEntity	(	const EntityType &	entity,
		bool	first_set
	)

Adds an entity to the specified alignment entity set.

Parameters

entity	The entity object to add.
first_set	If `true`, the entity is added to the first entity set, if `false` to the second one.

Note: Adding the same entity instance more than once has no effect.

◆ clearEntities()

template<typename T >

void CDPL::Chem::TopologicalEntityAlignment< T >::clearEntities ( bool first_set )

Removes all entities in the specified alignment entity set.

Parameters

first_set If true, the first entity set is cleared, if false the second one.

◆ getNumEntities()

template<typename T >

std::size_t CDPL::Chem::TopologicalEntityAlignment< T >::getNumEntities ( bool first_set ) const

Returns the number of entities in the specified alignment entity set.

Parameters

first_set If true, the size of first entity set is returned, if false the size of the second one.

◆ getEntitiesBegin()

template<typename T >

CDPL::Chem::TopologicalEntityAlignment< T >::ConstEntityIterator CDPL::Chem::TopologicalEntityAlignment< T >::getEntitiesBegin ( bool first_set ) const

Returns a constant iterator pointing to the beginning of the entities stored in the specified set.

Parameters

first_set If true, an iterator for first entity set is returned, if false for the second one.

Returns: A constant iterator pointing to the beginning of the entities stored in the specified set.

◆ getEntitiesEnd()

template<typename T >

CDPL::Chem::TopologicalEntityAlignment< T >::ConstEntityIterator CDPL::Chem::TopologicalEntityAlignment< T >::getEntitiesEnd ( bool first_set ) const

Returns a constant iterator pointing to the end of the entities stored in the specified set.

Parameters

first_set If true, an iterator for first entity set is returned, if false for the second one.

Returns: A constant iterator pointing to the end of the entities stored in the specified set.

◆ getEntity()

template<typename T >

const CDPL::Chem::TopologicalEntityAlignment< T >::EntityType & CDPL::Chem::TopologicalEntityAlignment< T >::getEntity	(	std::size_t	idx,
		bool	first_set
	)		const

Returns a non-const reference to the stored entity at index idx in the specified set.

Parameters

idx	The zero-based index of the entity instance to return.
first_set	`true`, if the entity to return is stored in the first set. `false`, if stored in the second set.

Returns: A non-const reference to the entity stored at index idx in the specified set.

Exceptions

Base::IndexError if the number of entities in the specified set is zero or idx is not in the range [0, getNumEntities() - 1].

◆ nextAlignment()

template<typename T >

bool CDPL::Chem::TopologicalEntityAlignment< T >::nextAlignment ( Util::STPairArray & mapping )

Searches for the next alignment solution and stores the corresponding mapping of the entities in the first set to the entities in the second set in the map provided as an argument.

Parameters

mapping The map where the entitiy mapping of the found alignment solution has to be stored.

Returns: true if a new alignment solution could be found, and false otherwise.

◆ reset()

template<typename T >

void CDPL::Chem::TopologicalEntityAlignment< T >::reset

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

TopologicalEntityAlignment.hpp

Public Types

Public Member Functions

Detailed Description

template<typename T> class CDPL::Chem::TopologicalEntityAlignment< T >

Member Typedef Documentation

◆ EntityType

◆ EntitySet

◆ ConstEntityIterator

◆ EntityMatchFunction

◆ EntityPairMatchFunction

Constructor & Destructor Documentation

◆ TopologicalEntityAlignment()

◆ ~TopologicalEntityAlignment()

Member Function Documentation

◆ setEntityMatchFunction()

◆ getEntityMatchFunction()

◆ setEntityPairMatchFunction()

◆ getEntityPairMatchFunction()

◆ addEntity()

◆ clearEntities()

◆ getNumEntities()

◆ getEntitiesBegin()

◆ getEntitiesEnd()

◆ getEntity()

◆ nextAlignment()

◆ reset()

template<typename T>
class CDPL::Chem::TopologicalEntityAlignment< T >