Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Types | Public Member Functions | List of all members
CDPL::Chem::SpatialEntityAlignment< T > Class Template Reference

SpatialEntityAlignment. More...

#include <SpatialEntityAlignment.hpp>

+ Inheritance diagram for CDPL::Chem::SpatialEntityAlignment< T >:

Public Types

typedef T EntityType
 The actual entity type. More...
 
typedef TopologicalAlignment::ConstEntityIterator ConstEntityIterator
 A constant iterator over the stored entities. More...
 
typedef std::function< bool(const Util::STPairArray &)> TopologicalAlignmentConstraintFunction
 A generic wrapper class used to store a user-defined predicate to restrict allowed topological entity alignments. More...
 
typedef std::function< const Math::Vector3D &(const EntityType &)> Entity3DCoordinatesFunction
 A generic wrapper class used to store a user-defined entity 3D-coordinates function. More...
 
typedef std::function< double(const EntityType &)> EntityWeightFunction
 A generic wrapper class used to store a user-defined entity alignment weight function. More...
 
typedef TopologicalAlignment::EntityMatchFunction EntityMatchFunction
 A generic wrapper class used to store a user-defined topological entity match constraint function. More...
 
typedef TopologicalAlignment::EntityPairMatchFunction EntityPairMatchFunction
 A generic wrapper class used to store a user-defined entity-pair match constraint function. More...
 

Public Member Functions

 SpatialEntityAlignment ()
 Constructs the SpatialEntityAlignment instance. More...
 
virtual ~SpatialEntityAlignment ()
 Virtual destructor. More...
 
void setMinTopologicalMappingSize (std::size_t min_size)
 Specifies the minimum number of topologically mapped entities that is required to enable a subsequent spatial alignment. More...
 
std::size_t getMinTopologicalMappingSize ()
 Returns the minimum number of topologically mapped entities that is required to enable a subsequent spatial alignment. More...
 
void setEntity3DCoordinatesFunction (const Entity3DCoordinatesFunction &func)
 Specifies a function for the retrieval of entity 3D-coordinates. More...
 
const Entity3DCoordinatesFunctiongetEntity3DCoordinatesFunction () const
 Returns the function that was registered for the retrieval of entity 3D-coordinates. More...
 
void setEntityWeightFunction (const EntityWeightFunction &func)
 Specifies a function for the retrieval of entity weights for spatial alignment. More...
 
const EntityWeightFunctiongetEntityWeightFunction () const
 Returns the function that was registered for the retrieval of entity weights for spatial alignment. More...
 
void setTopAlignmentConstraintFunction (const TopologicalAlignmentConstraintFunction &func)
 Specifies a function for restricting allowed topological entity alignments. More...
 
const TopologicalAlignmentConstraintFunctiongetTopAlignmentConstraintFunction () const
 Returns the function that was registered for restricting allowed topological entity alignments. More...
 
void setEntityMatchFunction (const EntityMatchFunction &func)
 Specifies a function for restricting allowed topological entity mappings in the search for alignment solutions. More...
 
const EntityMatchFunctiongetEntityMatchFunction () const
 Returns the function that was registered for restricting allowed topological 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 EntityPairMatchFunctiongetEntityPairMatchFunction () const
 Returns the function that was registered for checking the compatibility of entity-pairs. More...
 
void performExhaustiveSearch (bool exhaustive)
 
bool exhaustiveSearchPerformed () const
 
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 EntityTypegetEntity (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 ()
 Searches for the next alignment solution. More...
 
void reset ()
 
const Math::Matrix4DgetTransform () const
 Returns the alignment transformation matrix that was calculated in the last successful call to nextAlignment(). More...
 
const Util::STPairArraygetTopologicalMapping () const
 Returns the topological entity mapping resulting from the last successful call to nextAlignment(). More...
 

Detailed Description

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

SpatialEntityAlignment.

Member Typedef Documentation

◆ EntityType

template<typename T >
typedef T CDPL::Chem::SpatialEntityAlignment< T >::EntityType

The actual entity type.

◆ ConstEntityIterator

A constant iterator over the stored entities.

◆ TopologicalAlignmentConstraintFunction

template<typename T >
typedef std::function<bool(const Util::STPairArray&)> CDPL::Chem::SpatialEntityAlignment< T >::TopologicalAlignmentConstraintFunction

A generic wrapper class used to store a user-defined predicate to restrict allowed topological entity alignments.

◆ Entity3DCoordinatesFunction

template<typename T >
typedef std::function<const Math::Vector3D&(const EntityType&)> CDPL::Chem::SpatialEntityAlignment< T >::Entity3DCoordinatesFunction

A generic wrapper class used to store a user-defined entity 3D-coordinates function.

◆ EntityWeightFunction

template<typename T >
typedef std::function<double(const EntityType&)> CDPL::Chem::SpatialEntityAlignment< T >::EntityWeightFunction

A generic wrapper class used to store a user-defined entity alignment weight function.

◆ EntityMatchFunction

template<typename T >
typedef TopologicalAlignment::EntityMatchFunction CDPL::Chem::SpatialEntityAlignment< T >::EntityMatchFunction

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

◆ EntityPairMatchFunction

template<typename T >
typedef TopologicalAlignment::EntityPairMatchFunction CDPL::Chem::SpatialEntityAlignment< T >::EntityPairMatchFunction

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

Constructor & Destructor Documentation

◆ SpatialEntityAlignment()

Constructs the SpatialEntityAlignment instance.

◆ ~SpatialEntityAlignment()

template<typename T >
virtual CDPL::Chem::SpatialEntityAlignment< T >::~SpatialEntityAlignment ( )
inlinevirtual

Virtual destructor.

Member Function Documentation

◆ setMinTopologicalMappingSize()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setMinTopologicalMappingSize ( std::size_t  min_size)

Specifies the minimum number of topologically mapped entities that is required to enable a subsequent spatial alignment.

Parameters
min_sizeThe minimum required number of topologically mapped entities.

◆ getMinTopologicalMappingSize()

template<typename T >
std::size_t CDPL::Chem::SpatialEntityAlignment< T >::getMinTopologicalMappingSize

Returns the minimum number of topologically mapped entities that is required to enable a subsequent spatial alignment.

Returns
The minimum required number of topologically mapped entities.

◆ setEntity3DCoordinatesFunction()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setEntity3DCoordinatesFunction ( const Entity3DCoordinatesFunction func)

Specifies a function for the retrieval of entity 3D-coordinates.

Parameters
funcThe entity 3D-coordinates function.

◆ getEntity3DCoordinatesFunction()

template<typename T >
const CDPL::Chem::SpatialEntityAlignment< T >::Entity3DCoordinatesFunction & CDPL::Chem::SpatialEntityAlignment< T >::getEntity3DCoordinatesFunction

Returns the function that was registered for the retrieval of entity 3D-coordinates.

Returns
The registered entity 3D-coordinates function.

◆ setEntityWeightFunction()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setEntityWeightFunction ( const EntityWeightFunction func)

Specifies a function for the retrieval of entity weights for spatial alignment.

Parameters
funcThe entity weight function.

◆ getEntityWeightFunction()

template<typename T >
const CDPL::Chem::SpatialEntityAlignment< T >::EntityWeightFunction & CDPL::Chem::SpatialEntityAlignment< T >::getEntityWeightFunction

Returns the function that was registered for the retrieval of entity weights for spatial alignment.

Returns
The registered entity weight function.

◆ setTopAlignmentConstraintFunction()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setTopAlignmentConstraintFunction ( const TopologicalAlignmentConstraintFunction func)

Specifies a function for restricting allowed topological entity alignments.

Parameters
funcThe constraint check function.

◆ getTopAlignmentConstraintFunction()

template<typename T >
const CDPL::Chem::SpatialEntityAlignment< T >::TopologicalAlignmentConstraintFunction & CDPL::Chem::SpatialEntityAlignment< T >::getTopAlignmentConstraintFunction

Returns the function that was registered for restricting allowed topological entity alignments.

Returns
The registered constraint check function.

◆ setEntityMatchFunction()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setEntityMatchFunction ( const EntityMatchFunction func)

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

Parameters
funcThe constraint check function.

◆ getEntityMatchFunction()

template<typename T >
const CDPL::Chem::SpatialEntityAlignment< T >::EntityMatchFunction & CDPL::Chem::SpatialEntityAlignment< T >::getEntityMatchFunction

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

Returns
The registered constraint check function.

◆ setEntityPairMatchFunction()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::setEntityPairMatchFunction ( const EntityPairMatchFunction func)

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

Parameters
funcThe 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::SpatialEntityAlignment< T >::EntityPairMatchFunction & CDPL::Chem::SpatialEntityAlignment< T >::getEntityPairMatchFunction

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

Returns
The registered constraint check function.

◆ performExhaustiveSearch()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::performExhaustiveSearch ( bool  exhaustive)

◆ exhaustiveSearchPerformed()

template<typename T >
bool CDPL::Chem::SpatialEntityAlignment< T >::exhaustiveSearchPerformed

◆ addEntity()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::addEntity ( const EntityType entity,
bool  first_set 
)

Adds an entity to the specified alignment entity set.

Parameters
entityThe entity object to add.
first_setIf true, the entity is added to the first entity set, if false to the second one.

◆ clearEntities()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::clearEntities ( bool  first_set)

Removes all entities in the specified alignment entity set.

Parameters
first_setIf true, the first entity set is cleared, if false the second one.

◆ getNumEntities()

template<typename T >
std::size_t CDPL::Chem::SpatialEntityAlignment< T >::getNumEntities ( bool  first_set) const

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

Parameters
first_setIf true, the size of first entity set is returned, if false the size of the second one.

◆ getEntitiesBegin()

template<typename T >
CDPL::Chem::SpatialEntityAlignment< T >::ConstEntityIterator CDPL::Chem::SpatialEntityAlignment< T >::getEntitiesBegin ( bool  first_set) const

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

Parameters
first_setIf 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::SpatialEntityAlignment< T >::ConstEntityIterator CDPL::Chem::SpatialEntityAlignment< T >::getEntitiesEnd ( bool  first_set) const

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

Parameters
first_setIf 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::SpatialEntityAlignment< T >::EntityType & CDPL::Chem::SpatialEntityAlignment< 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
idxThe zero-based index of the entity instance to return.
first_settrue, 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::IndexErrorif 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::SpatialEntityAlignment< T >::nextAlignment

Searches for the next alignment solution.

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

◆ reset()

template<typename T >
void CDPL::Chem::SpatialEntityAlignment< T >::reset

◆ getTransform()

template<typename T >
const CDPL::Math::Matrix4D & CDPL::Chem::SpatialEntityAlignment< T >::getTransform

Returns the alignment transformation matrix that was calculated in the last successful call to nextAlignment().

A transformation of the positions of the entities in the second set aligns them spatially to the topologically mapped entities in the first set.

Returns
The alignment transformation matrix.

◆ getTopologicalMapping()

template<typename T >
const CDPL::Util::STPairArray & CDPL::Chem::SpatialEntityAlignment< T >::getTopologicalMapping

Returns the topological entity mapping resulting from the last successful call to nextAlignment().

Returns
The topological entity mapping as an array of pairs of entity indices.

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