#include <RDFCodeCalculator.hpp>

Inheritance diagram for CDPL::Descr::RDFCodeCalculator< T >:

Public Types
typedef T	EntityType

typedef std::function< double(const EntityType &, const EntityType &)>	EntityPairWeightFunction
	Type of the generic functor class used to store a user-defined entity pair weight function. More...

typedef std::function< const Math::Vector3D &(const EntityType &)>	Entity3DCoordinatesFunction
	Type of the generic functor class used to store a user-defined entity 3D coordinates function. More...

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

void	setSmoothingFactor (double factor)
	Allows to specify the smoothing factor used in the calculation of entity pair RDF contributions. More...

double	getSmoothingFactor () const
	Returns the smoothing factor used in the calculation of entity pair RDF contributions. More...

void	setScalingFactor (double factor)
	Allows to specify the scaling factor for the RDF code elements. More...

double	getScalingFactor () const
	Returns the scaling factor applied to the RDF code elements. More...

void	setStartRadius (double start_radius)
	Sets the starting value of the radius. More...

double	getStartRadius () const
	Returns the starting value of the radius. More...

void	setRadiusIncrement (double radius_inc)
	Sets the radius step size between successive RDF code elements. More...

double	getRadiusIncrement () const
	Returns the radius step size between successive RDF code elements. More...

void	setNumSteps (std::size_t num_steps)
	Sets the number of desired radius incrementation steps. More...

std::size_t	getNumSteps () const
	Returns the number of performed radius incrementation steps. More...

void	setEntityPairWeightFunction (const EntityPairWeightFunction &func)
	Allows to specify a custom entity pair weight function. More...

void	setEntity3DCoordinatesFunction (const Entity3DCoordinatesFunction &func)
	Allows to specify the entity 3D coordinates function. More...

void	enableDistanceToIntervalCenterRounding (bool enable)
	Allows to specify whether entity pair distances should be rounded to the nearest radius interval center. More...

bool	distanceToIntervalsCenterRoundingEnabled () const
	Tells whether entity pair distances get rounded to the nearest radius interval centers. More...

template<typename Iter , typename Vec >
void	calculate (Iter beg, Iter end, Vec &rdf_code)
	Calculates the RDF code of an entity sequence. More...

Detailed Description

template<typename T>
class CDPL::Descr::RDFCodeCalculator< T >

RDFCodeCalculator.

See also: [CITB, HBMD]

Member Typedef Documentation

◆ EntityType

template<typename T >

typedef T CDPL::Descr::RDFCodeCalculator< T >::EntityType

◆ EntityPairWeightFunction

template<typename T >

typedef std::function<double(const EntityType&, const EntityType&)> CDPL::Descr::RDFCodeCalculator< T >::EntityPairWeightFunction

Type of the generic functor class used to store a user-defined entity pair weight function.

The specified function (or function object) is required to take the two entitys (as a const reference to EntityType) as its arguments and return the weight of the entity pair as a floating-point value of type double (see [FUNWRP]).

◆ Entity3DCoordinatesFunction

template<typename T >

typedef std::function<const Math::Vector3D&(const EntityType&)> CDPL::Descr::RDFCodeCalculator< T >::Entity3DCoordinatesFunction

Type of the generic functor class used to store a user-defined entity 3D coordinates function.

The provided specified function (or function object) is required to take the entity (as a const reference to EntityType) as its argument and return the coordinates of the entity as a const reference to Math::Vector3D (see [FUNWRP]).

Constructor & Destructor Documentation

◆ RDFCodeCalculator()

template<typename T >

CDPL::Descr::RDFCodeCalculator< T >::RDFCodeCalculator

Constructs the RDFCodeCalculator instance.

Member Function Documentation

◆ setSmoothingFactor()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setSmoothingFactor ( double factor )

Allows to specify the smoothing factor used in the calculation of entity pair RDF contributions.

Parameters

factor The smoothing factor.

Note: The default value of the smoothing factor is 1.0.

◆ getSmoothingFactor()

template<typename T >

double CDPL::Descr::RDFCodeCalculator< T >::getSmoothingFactor

Returns the smoothing factor used in the calculation of entity pair RDF contributions.

Returns: The applied smoothing factor.

◆ setScalingFactor()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setScalingFactor ( double factor )

Allows to specify the scaling factor for the RDF code elements.

Parameters

factor The scaling factor.

Note: The default scaling factor is 1.0.

◆ getScalingFactor()

template<typename T >

double CDPL::Descr::RDFCodeCalculator< T >::getScalingFactor

Returns the scaling factor applied to the RDF code elements.

Returns: The applied scaling factor.

◆ setStartRadius()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setStartRadius ( double start_radius )

Sets the starting value of the radius.

Parameters

start_radius The starting value of the radius.

Note: The default starting radius is 0.0Å.

◆ getStartRadius()

template<typename T >

double CDPL::Descr::RDFCodeCalculator< T >::getStartRadius

Returns the starting value of the radius.

Returns: The current radius starting value.

◆ setRadiusIncrement()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setRadiusIncrement ( double radius_inc )

Sets the radius step size between successive RDF code elements.

Parameters

radius_inc The radius step size.

Note: The default radius step size is 0.1Å.

◆ getRadiusIncrement()

template<typename T >

double CDPL::Descr::RDFCodeCalculator< T >::getRadiusIncrement

Returns the radius step size between successive RDF code elements.

Returns: The applied radius step size.

◆ setNumSteps()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setNumSteps ( std::size_t num_steps )

Sets the number of desired radius incrementation steps.

The number of performed radius incrementation steps defines the size of the calculated RDF code vector which is equal to the number of steps plus 1.

Parameters

num_steps The number of radius incrementation steps.

Note: The default number of steps is 99.

◆ getNumSteps()

template<typename T >

std::size_t CDPL::Descr::RDFCodeCalculator< T >::getNumSteps

Returns the number of performed radius incrementation steps.

Returns: The number of performed radius incrementation steps.

◆ setEntityPairWeightFunction()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setEntityPairWeightFunction ( const EntityPairWeightFunction & func )

Allows to specify a custom entity pair weight function.

Parameters

func	A RDFCodeCalculator::EntityPairWeightFunction instance that wraps the target function.

Note: The default entity pair weight function returns the value 1.

◆ setEntity3DCoordinatesFunction()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::setEntity3DCoordinatesFunction ( const Entity3DCoordinatesFunction & func )

Allows to specify the entity 3D coordinates function.

Parameters

func	A RDFCodeCalculator::Entity3DCoordinatesFunction instance that wraps the target function.

Note: The coordinates function must be specified before calling calculate(), otherwise a zero distance for each entity pair will be used for the calculation.

◆ enableDistanceToIntervalCenterRounding()

template<typename T >

void CDPL::Descr::RDFCodeCalculator< T >::enableDistanceToIntervalCenterRounding ( bool enable )

Allows to specify whether entity pair distances should be rounded to the nearest radius interval center.

Parameters

enable true if pair distances should be rounded, and false otherwise.

Note: The default setting is not to round the entity pair distances.

◆ distanceToIntervalsCenterRoundingEnabled()

template<typename T >

bool CDPL::Descr::RDFCodeCalculator< T >::distanceToIntervalsCenterRoundingEnabled

Tells whether entity pair distances get rounded to the nearest radius interval centers.

Returns: true if pair distances get rounded, and false otherwise.

◆ calculate()

template<typename T >

template<typename Iter , typename Vec >

void CDPL::Descr::RDFCodeCalculator< T >::calculate	(	Iter	beg,
		Iter	end,
		Vec &	rdf_code
	)

Calculates the RDF code of an entity sequence.

The elements of the returned RDF code vector correspond to the values of the radial distribution function at different radii. The first element provides the RDF value at the start radius (see setStartRadius()) which gets incremented by the radius step size (see setRadiusIncrement()) for each successive element. The total number of calculated RDF values (corresponds to the RDF code vector's length) is given by the specified number of incrementation steps (see setNumSteps()) plus 1.

Parameters

beg	An iterator pointing to the beginning of the entity sequence.
end	An iterator pointing one past the end of the entity sequence.
rdf_code	The calculated RDF code vector.

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

RDFCodeCalculator.hpp

Public Types

Public Member Functions

Detailed Description

template<typename T> class CDPL::Descr::RDFCodeCalculator< T >

Member Typedef Documentation

◆ EntityType

◆ EntityPairWeightFunction

◆ Entity3DCoordinatesFunction

Constructor & Destructor Documentation

◆ RDFCodeCalculator()

Member Function Documentation

◆ setSmoothingFactor()

◆ getSmoothingFactor()

◆ setScalingFactor()

◆ getScalingFactor()

◆ setStartRadius()

◆ getStartRadius()

◆ setRadiusIncrement()

◆ getRadiusIncrement()

◆ setNumSteps()

◆ getNumSteps()

◆ setEntityPairWeightFunction()

◆ setEntity3DCoordinatesFunction()

◆ enableDistanceToIntervalCenterRounding()

◆ distanceToIntervalsCenterRoundingEnabled()

◆ calculate()

template<typename T>
class CDPL::Descr::RDFCodeCalculator< T >