Shape::GaussianShapeOverlapFunction implementation that evaluates the overlap analytically using the full Gaussian-product expansion (no approximations). More...

#include <ExactGaussianShapeOverlapFunction.hpp>

Inheritance diagram for CDPL::Shape::ExactGaussianShapeOverlapFunction:

Public Types
typedef std::shared_ptr< ExactGaussianShapeOverlapFunction >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `ExactGaussianShapeOverlapFunction` instances. More...

Public Types inherited from CDPL::Shape::GaussianShapeOverlapFunction
typedef std::shared_ptr< GaussianShapeOverlapFunction >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `GaussianShapeOverlapFunction` instances. More...

typedef std::function< bool(std::size_t)>	ColorFilterFunction
	Type of the function used to filter color (pharmacophore) features by type. More...

typedef std::function< bool(std::size_t, std::size_t)>	ColorMatchFunction
	Type of the function used to decide whether two color features match. More...

Public Member Functions
	ExactGaussianShapeOverlapFunction ()
	Constructs the `ExactGaussianShapeOverlapFunction` instance without associated shape functions. More...

	ExactGaussianShapeOverlapFunction (const ExactGaussianShapeOverlapFunction &func)
	Constructs a copy of the `ExactGaussianShapeOverlapFunction` instance func. More...

	ExactGaussianShapeOverlapFunction (const GaussianShapeFunction &ref_shape_func, const GaussianShapeFunction &ovl_shape_func)
	Constructs the `ExactGaussianShapeOverlapFunction` instance with the given reference and aligned shape functions. More...

	~ExactGaussianShapeOverlapFunction ()
	Destructor. More...

void	setShapeFunction (const GaussianShapeFunction &func, bool is_ref)
	Specifies the reference or aligned shape function used by the overlap evaluation. More...

const GaussianShapeFunction *	getShapeFunction (bool ref) const
	Returns the reference or aligned shape function. More...

void	setColorMatchFunction (const ColorMatchFunction &func)
	Specifies the function used to decide whether two color features match. More...

const ColorMatchFunction &	getColorMatchFunction () const
	Returns the currently configured color-match function. More...

void	setColorFilterFunction (const ColorFilterFunction &func)
	Specifies the function used to filter color features by type. More...

const ColorFilterFunction &	getColorFilterFunction () const
	Returns the currently configured color-filter function. More...

double	calcSelfOverlap (bool ref) const
	Calculates the shape-only self-overlap of the reference or aligned shape function. More...

double	calcColorSelfOverlap (bool ref) const
	Calculates the color self-overlap of the reference or aligned shape function. More...

double	calcOverlap () const
	Calculates the shape-only overlap of the reference and aligned shape functions. More...

double	calcColorOverlap () const
	Calculates the color overlap of the reference and aligned shape functions. More...

double	calcOverlap (const Math::Vector3DArray &coords) const
	Calculates the shape-only overlap with the aligned shape element positions taken from coords. More...

double	calcColorOverlap (const Math::Vector3DArray &coords) const
	Calculates the color overlap with the aligned shape element positions taken from coords. More...

double	calcOverlapGradient (const Math::Vector3DArray &coords, Math::Vector3DArray &grad) const
	Calculates the shape overlap with the aligned shape element positions taken from coords and returns the gradient with respect to those positions. More...

ExactGaussianShapeOverlapFunction &	operator= (const ExactGaussianShapeOverlapFunction &func)
	Copy assignment operator. More...

Public Member Functions inherited from CDPL::Shape::GaussianShapeOverlapFunction
virtual	~GaussianShapeOverlapFunction ()
	Virtual destructor. More...

Additional Inherited Members
Protected Member Functions inherited from CDPL::Shape::GaussianShapeOverlapFunction
	GaussianShapeOverlapFunction ()

	GaussianShapeOverlapFunction (const GaussianShapeOverlapFunction &func)

GaussianShapeOverlapFunction &	operator= (const GaussianShapeOverlapFunction &func)

Detailed Description

Shape::GaussianShapeOverlapFunction implementation that evaluates the overlap analytically using the full Gaussian-product expansion (no approximations).

The exact evaluation is more accurate but typically slower than Shape::FastGaussianShapeOverlapFunction.

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<ExactGaussianShapeOverlapFunction> CDPL::Shape::ExactGaussianShapeOverlapFunction::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated ExactGaussianShapeOverlapFunction instances.

Constructor & Destructor Documentation

◆ ExactGaussianShapeOverlapFunction() [1/3]

CDPL::Shape::ExactGaussianShapeOverlapFunction::ExactGaussianShapeOverlapFunction ( )

Constructs the ExactGaussianShapeOverlapFunction instance without associated shape functions.

◆ ExactGaussianShapeOverlapFunction() [2/3]

CDPL::Shape::ExactGaussianShapeOverlapFunction::ExactGaussianShapeOverlapFunction ( const ExactGaussianShapeOverlapFunction & func )

Constructs a copy of the ExactGaussianShapeOverlapFunction instance func.

Parameters

func	The `ExactGaussianShapeOverlapFunction` to copy.

◆ ExactGaussianShapeOverlapFunction() [3/3]

CDPL::Shape::ExactGaussianShapeOverlapFunction::ExactGaussianShapeOverlapFunction	(	const GaussianShapeFunction &	ref_shape_func,
		const GaussianShapeFunction &	ovl_shape_func
	)

Constructs the ExactGaussianShapeOverlapFunction instance with the given reference and aligned shape functions.

Parameters

ref_shape_func	The reference shape function.
ovl_shape_func	The aligned shape function.

◆ ~ExactGaussianShapeOverlapFunction()

CDPL::Shape::ExactGaussianShapeOverlapFunction::~ExactGaussianShapeOverlapFunction ( )

Destructor.

Member Function Documentation

◆ setShapeFunction()

void CDPL::Shape::ExactGaussianShapeOverlapFunction::setShapeFunction	(	const GaussianShapeFunction &	func,
		bool	is_ref
	)

virtual

Specifies the reference or aligned shape function used by the overlap evaluation.

Parameters

func	The shape function.
is_ref	If `true`, func is the reference shape function; otherwise the aligned shape function.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ getShapeFunction()

const GaussianShapeFunction* CDPL::Shape::ExactGaussianShapeOverlapFunction::getShapeFunction ( bool ref ) const

virtual

Returns the reference or aligned shape function.

Parameters

ref	If `true`, the reference shape function is returned; otherwise the aligned shape function.

Returns: A pointer to the requested shape function (or nullptr if none is associated).

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ setColorMatchFunction()

void CDPL::Shape::ExactGaussianShapeOverlapFunction::setColorMatchFunction ( const ColorMatchFunction & func )

virtual

Specifies the function used to decide whether two color features match.

Parameters

func	The color-match function.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ getColorMatchFunction()

const ColorMatchFunction& CDPL::Shape::ExactGaussianShapeOverlapFunction::getColorMatchFunction ( ) const

virtual

Returns the currently configured color-match function.

Returns: A const reference to the color-match function.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ setColorFilterFunction()

void CDPL::Shape::ExactGaussianShapeOverlapFunction::setColorFilterFunction ( const ColorFilterFunction & func )

virtual

Specifies the function used to filter color features by type.

Parameters

func	The color-filter function.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ getColorFilterFunction()

const ColorFilterFunction& CDPL::Shape::ExactGaussianShapeOverlapFunction::getColorFilterFunction ( ) const

virtual

Returns the currently configured color-filter function.

Returns: A const reference to the color-filter function.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcSelfOverlap()

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcSelfOverlap ( bool ref ) const

virtual

Calculates the shape-only self-overlap of the reference or aligned shape function.

Parameters

ref	If `true`, the reference self-overlap is returned; otherwise the aligned self-overlap.

Returns: The self-overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcColorSelfOverlap()

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcColorSelfOverlap ( bool ref ) const

virtual

Calculates the color self-overlap of the reference or aligned shape function.

Parameters

ref	If `true`, the reference color self-overlap is returned; otherwise the aligned color self-overlap.

Returns: The color self-overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcOverlap() [1/2]

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcOverlap ( ) const

virtual

Calculates the shape-only overlap of the reference and aligned shape functions.

Returns: The shape overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcColorOverlap() [1/2]

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcColorOverlap ( ) const

virtual

Calculates the color overlap of the reference and aligned shape functions.

Returns: The color overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcOverlap() [2/2]

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcOverlap ( const Math::Vector3DArray & coords ) const

virtual

Calculates the shape-only overlap with the aligned shape element positions taken from coords.

Parameters

coords The element 3D positions of the aligned shape.

Returns: The shape overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcColorOverlap() [2/2]

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcColorOverlap ( const Math::Vector3DArray & coords ) const

virtual

Calculates the color overlap with the aligned shape element positions taken from coords.

Parameters

coords The element 3D positions of the aligned shape.

Returns: The color overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ calcOverlapGradient()

double CDPL::Shape::ExactGaussianShapeOverlapFunction::calcOverlapGradient	(	const Math::Vector3DArray &	coords,
		Math::Vector3DArray &	grad
	)		const

virtual

Calculates the shape overlap with the aligned shape element positions taken from coords and returns the gradient with respect to those positions.

Parameters

coords	The element 3D positions of the aligned shape.
grad	The output element-wise gradient of the overlap.

Returns: The shape overlap value.

Implements CDPL::Shape::GaussianShapeOverlapFunction.

◆ operator=()

ExactGaussianShapeOverlapFunction& CDPL::Shape::ExactGaussianShapeOverlapFunction::operator= ( const ExactGaussianShapeOverlapFunction & func )

Copy assignment operator.

Parameters

func	The other `ExactGaussianShapeOverlapFunction` instance.

Returns: A reference to itself.

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

ExactGaussianShapeOverlapFunction.hpp

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ ExactGaussianShapeOverlapFunction() [1/3]

◆ ExactGaussianShapeOverlapFunction() [2/3]

◆ ExactGaussianShapeOverlapFunction() [3/3]

◆ ~ExactGaussianShapeOverlapFunction()

Member Function Documentation

◆ setShapeFunction()

◆ getShapeFunction()

◆ setColorMatchFunction()

◆ getColorMatchFunction()

◆ setColorFilterFunction()

◆ getColorFilterFunction()

◆ calcSelfOverlap()

◆ calcColorSelfOverlap()

◆ calcOverlap() [1/2]

◆ calcColorOverlap() [1/2]

◆ calcOverlap() [2/2]

◆ calcColorOverlap() [2/2]

◆ calcOverlapGradient()

◆ operator=()