Abstract base class for functions evaluating the overlap between two Gaussian shape functions. More...

#include <GaussianShapeOverlapFunction.hpp>

Inheritance diagram for CDPL::Shape::GaussianShapeOverlapFunction:

Public Types
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
virtual	~GaussianShapeOverlapFunction ()
	Virtual destructor. More...

virtual void	setShapeFunction (const GaussianShapeFunction &func, bool is_ref)=0
	Specifies the reference or aligned shape function used by the overlap evaluation. More...

virtual const GaussianShapeFunction *	getShapeFunction (bool ref) const =0
	Returns the reference or aligned shape function. More...

virtual void	setColorMatchFunction (const ColorMatchFunction &func)=0
	Specifies the function used to decide whether two color features match. More...

virtual const ColorMatchFunction &	getColorMatchFunction () const =0
	Returns the currently configured color-match function. More...

virtual void	setColorFilterFunction (const ColorFilterFunction &func)=0
	Specifies the function used to filter color features by type. More...

virtual const ColorFilterFunction &	getColorFilterFunction () const =0
	Returns the currently configured color-filter function. More...

virtual double	calcSelfOverlap (bool ref) const =0
	Calculates the shape-only self-overlap of the reference or aligned shape function. More...

virtual double	calcColorSelfOverlap (bool ref) const =0
	Calculates the color self-overlap of the reference or aligned shape function. More...

virtual double	calcOverlap () const =0
	Calculates the shape-only overlap of the reference and aligned shape functions. More...

virtual double	calcColorOverlap () const =0
	Calculates the color overlap of the reference and aligned shape functions. More...

virtual double	calcOverlap (const Math::Vector3DArray &coords) const =0
	Calculates the shape-only overlap with the aligned shape element positions taken from coords. More...

virtual double	calcColorOverlap (const Math::Vector3DArray &coords) const =0
	Calculates the color overlap with the aligned shape element positions taken from coords. More...

virtual double	calcOverlapGradient (const Math::Vector3DArray &coords, Math::Vector3DArray &grad) const =0
	Calculates the shape overlap with the aligned shape element positions taken from coords and returns the gradient with respect to those positions. More...

Protected Member Functions
	GaussianShapeOverlapFunction ()

	GaussianShapeOverlapFunction (const GaussianShapeOverlapFunction &func)

GaussianShapeOverlapFunction &	operator= (const GaussianShapeOverlapFunction &func)

Detailed Description

Abstract base class for functions evaluating the overlap between two Gaussian shape functions.

Concrete subclasses (e.g. Shape::ExactGaussianShapeOverlapFunction, Shape::FastGaussianShapeOverlapFunction) implement the overlap evaluation using different trade-offs of accuracy vs. speed.

Member Typedef Documentation

◆ SharedPointer

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

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

◆ ColorFilterFunction

typedef std::function<bool(std::size_t)> CDPL::Shape::GaussianShapeOverlapFunction::ColorFilterFunction

Type of the function used to filter color (pharmacophore) features by type.

◆ ColorMatchFunction

typedef std::function<bool(std::size_t, std::size_t)> CDPL::Shape::GaussianShapeOverlapFunction::ColorMatchFunction

Type of the function used to decide whether two color features match.

Constructor & Destructor Documentation

◆ ~GaussianShapeOverlapFunction()

virtual CDPL::Shape::GaussianShapeOverlapFunction::~GaussianShapeOverlapFunction ( )

inlinevirtual

Virtual destructor.

◆ GaussianShapeOverlapFunction() [1/2]

CDPL::Shape::GaussianShapeOverlapFunction::GaussianShapeOverlapFunction ( )

inlineprotected

◆ GaussianShapeOverlapFunction() [2/2]

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

inlineprotected

Member Function Documentation

◆ setShapeFunction()

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

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ getShapeFunction()

virtual const GaussianShapeFunction* CDPL::Shape::GaussianShapeOverlapFunction::getShapeFunction ( bool ref ) const

pure 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).

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ setColorMatchFunction()

virtual void CDPL::Shape::GaussianShapeOverlapFunction::setColorMatchFunction ( const ColorMatchFunction & func )

pure virtual

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

Parameters

func	The color-match function.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ getColorMatchFunction()

virtual const ColorMatchFunction& CDPL::Shape::GaussianShapeOverlapFunction::getColorMatchFunction ( ) const

pure virtual

Returns the currently configured color-match function.

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

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ setColorFilterFunction()

virtual void CDPL::Shape::GaussianShapeOverlapFunction::setColorFilterFunction ( const ColorFilterFunction & func )

pure virtual

Specifies the function used to filter color features by type.

Parameters

func	The color-filter function.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ getColorFilterFunction()

virtual const ColorFilterFunction& CDPL::Shape::GaussianShapeOverlapFunction::getColorFilterFunction ( ) const

pure virtual

Returns the currently configured color-filter function.

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

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcSelfOverlap()

virtual double CDPL::Shape::GaussianShapeOverlapFunction::calcSelfOverlap ( bool ref ) const

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcColorSelfOverlap()

virtual double CDPL::Shape::GaussianShapeOverlapFunction::calcColorSelfOverlap ( bool ref ) const

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcOverlap() [1/2]

virtual double CDPL::Shape::GaussianShapeOverlapFunction::calcOverlap ( ) const

pure virtual

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

Returns: The shape overlap value.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcColorOverlap() [1/2]

virtual double CDPL::Shape::GaussianShapeOverlapFunction::calcColorOverlap ( ) const

pure virtual

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

Returns: The color overlap value.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcOverlap() [2/2]

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

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcColorOverlap() [2/2]

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

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ calcOverlapGradient()

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

pure 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.

Implemented in CDPL::Shape::FastGaussianShapeOverlapFunction, and CDPL::Shape::ExactGaussianShapeOverlapFunction.

◆ operator=()

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

inlineprotected

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

GaussianShapeOverlapFunction.hpp

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ SharedPointer

◆ ColorFilterFunction

◆ ColorMatchFunction

Constructor & Destructor Documentation

◆ ~GaussianShapeOverlapFunction()

◆ GaussianShapeOverlapFunction() [1/2]

◆ GaussianShapeOverlapFunction() [2/2]

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=()