CDPL::Descr::AutoCorrelation3DVectorCalculator< T > Class Template Reference

AutoCorrelation3DVectorCalculator. More...

#include <AutoCorrelation3DVectorCalculator.hpp>

Inheritance diagram for CDPL::Descr::AutoCorrelation3DVectorCalculator< 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
	AutoCorrelation3DVectorCalculator ()
	Constructs the AutoCorrelation3DVectorCalculator instance. 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 autocorrelation vector elements. More...
double	getRadiusIncrement () const
	Returns the radius step size between successive autocorrelation vector 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...
template<typename Iter , typename Vec >
void	calculate (Iter beg, Iter end, Vec &vec)
	Calculates the RDF code of an entity sequence. More...

Detailed Description

template<typename T>
class CDPL::Descr::AutoCorrelation3DVectorCalculator< T >

AutoCorrelation3DVectorCalculator.

Member Typedef Documentation

EntityType

template<typename T >

typedef T CDPL::Descr::AutoCorrelation3DVectorCalculator< T >::EntityType

EntityPairWeightFunction

template<typename T >

typedef std::function<double(const EntityType&, const EntityType&)> CDPL::Descr::AutoCorrelation3DVectorCalculator< 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::AutoCorrelation3DVectorCalculator< 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

AutoCorrelation3DVectorCalculator()

template<typename T >

CDPL::Descr::AutoCorrelation3DVectorCalculator< T >::AutoCorrelation3DVectorCalculator

Constructs the AutoCorrelation3DVectorCalculator instance.

Member Function Documentation

setStartRadius()

template<typename T >

void CDPL::Descr::AutoCorrelation3DVectorCalculator< 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::AutoCorrelation3DVectorCalculator< T >::getStartRadius

Returns the starting value of the radius.

Returns

The current radius starting value.

setRadiusIncrement()

template<typename T >

void CDPL::Descr::AutoCorrelation3DVectorCalculator< T >::setRadiusIncrement

(

double

radius_inc

)

Sets the radius step size between successive autocorrelation vector elements.

Parameters

radius_inc

The radius step size.

Note

The default radius step size is 0.1Å.

getRadiusIncrement()

template<typename T >

double CDPL::Descr::AutoCorrelation3DVectorCalculator< T >::getRadiusIncrement

Returns the radius step size between successive autocorrelation vector elements.

Returns

The applied radius step size.

setNumSteps()

template<typename T >

void CDPL::Descr::AutoCorrelation3DVectorCalculator< 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 autocorrelation 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::AutoCorrelation3DVectorCalculator< 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::AutoCorrelation3DVectorCalculator< T >::setEntityPairWeightFunction

(

const EntityPairWeightFunction &

func

)

Allows to specify a custom entity pair weight function.

Parameters

func	A AutoCorrelation3DVectorCalculator::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::AutoCorrelation3DVectorCalculator< T >::setEntity3DCoordinatesFunction

(

const Entity3DCoordinatesFunction &

func

)

Allows to specify the entity 3D coordinates function.

Parameters

func	A AutoCorrelation3DVectorCalculator::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.

calculate()

template<typename T >

template<typename Iter , typename Vec >

void CDPL::Descr::AutoCorrelation3DVectorCalculator< T >::calculate	(	Iter	beg,
		Iter	end,
		Vec &	vec
	)

Calculates the RDF code of an entity sequence.

The elements of the returned vector correspond to the values of the 3D autocorrelation function for the different interval centers. The total number of calculated vector elements is given by the specified number of incrementation steps (see setNumSteps()).

Parameters

beg	An iterator pointing to the beginning of the entity sequence.
end	An iterator pointing one past the end of the entity sequence.
vec	The calculated 3D autocorrelation vector.

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

• AutoCorrelation3DVectorCalculator.hpp