Function representation of a Gaussian shape, used to evaluate the shape's density, volume, surface area and related quantities at arbitrary 3D positions. More...

#include <GaussianShapeFunction.hpp>

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

Public Member Functions
	GaussianShapeFunction ()
	Constructs the `GaussianShapeFunction` instance without an associated shape. More...

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

	GaussianShapeFunction (const GaussianShape &shape)
	Constructs the `GaussianShapeFunction` instance associated with shape. More...

	~GaussianShapeFunction ()
	Destructor. More...

void	setMaxOrder (std::size_t max_order)
	Sets the maximum order of the Gaussian-product expansion. More...

std::size_t	getMaxOrder () const
	Returns the currently configured maximum order of the Gaussian-product expansion. More...

void	setDistanceCutoff (double cutoff)
	Sets the distance cutoff for pruning negligible Gaussian-product contributions. More...

double	getDistanceCutoff () const
	Returns the currently configured distance cutoff. More...

void	setShape (const GaussianShape &shape)
	Associates the function with the Gaussian shape shape. More...

const GaussianShape *	getShape () const
	Returns a pointer to the associated Gaussian shape (or `nullptr` if none is associated). More...

void	reset ()
	Resets the function by discarding the cached Gaussian-product expansion. More...

void	transform (const Math::Matrix4D &xform)
	Applies an affine transformation to the element positions of the associated shape. More...

const Math::Vector3D &	getElementPosition (std::size_t idx) const
	Returns the 3D position of the element at index idx. More...

void	getElementPositions (Math::Vector3DArray &coords) const
	Returns the 3D positions of all elements of the associated shape. More...

double	calcDensity (const Math::Vector3D &pos) const
	Evaluates the Gaussian density of the shape at the 3D position pos. More...

double	calcVolume () const
	Calculates the total volume enclosed by the Gaussian shape. More...

double	calcSurfaceArea () const
	Calculates the total surface area of the Gaussian shape. More...

double	calcSurfaceArea (std::size_t elem_idx) const
	Calculates the surface area contribution of the single element at index elem_idx. More...

void	calcCentroid (Math::Vector3D &ctr) const
	Calculates the centroid of the Gaussian shape. More...

void	calcQuadrupoleTensor (const Math::Vector3D &ctr, Math::Matrix3D &quad_tensor) const
	Calculates the quadrupole tensor of the Gaussian shape with respect to the reference point ctr. More...

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

Static Public Attributes
static constexpr std::size_t	DEF_MAX_PRODUCT_ORDER = 6
	Default maximum order of the Gaussian-product expansion. More...

static constexpr double	DEF_DISTANCE_CUTOFF = 0.0
	Default distance cutoff for pruning negligible Gaussian-product contributions. More...

Friends
class	FastGaussianShapeOverlapFunction

class	ExactGaussianShapeOverlapFunction

Detailed Description

Function representation of a Gaussian shape, used to evaluate the shape's density, volume, surface area and related quantities at arbitrary 3D positions.

Internally the function maintains a list of Gaussian products (up to a configurable order) derived from the underlying Shape::GaussianShape. The list is built when the shape is supplied via setShape() (or one of the corresponding constructors).

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ GaussianShapeFunction() [1/3]

CDPL::Shape::GaussianShapeFunction::GaussianShapeFunction ( )

Constructs the GaussianShapeFunction instance without an associated shape.

◆ GaussianShapeFunction() [2/3]

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

Constructs a copy of the GaussianShapeFunction instance func.

Parameters

func	The `GaussianShapeFunction` to copy.

◆ GaussianShapeFunction() [3/3]

CDPL::Shape::GaussianShapeFunction::GaussianShapeFunction ( const GaussianShape & shape )

Constructs the GaussianShapeFunction instance associated with shape.

Parameters

shape The Gaussian shape.

◆ ~GaussianShapeFunction()

CDPL::Shape::GaussianShapeFunction::~GaussianShapeFunction ( )

Destructor.

Member Function Documentation

◆ setMaxOrder()

void CDPL::Shape::GaussianShapeFunction::setMaxOrder ( std::size_t max_order )

Sets the maximum order of the Gaussian-product expansion.

Parameters

max_order The maximum order.

◆ getMaxOrder()

std::size_t CDPL::Shape::GaussianShapeFunction::getMaxOrder ( ) const

Returns the currently configured maximum order of the Gaussian-product expansion.

Returns: The configured maximum order.

◆ setDistanceCutoff()

void CDPL::Shape::GaussianShapeFunction::setDistanceCutoff ( double cutoff )

Sets the distance cutoff for pruning negligible Gaussian-product contributions.

Parameters

cutoff The cutoff distance.

◆ getDistanceCutoff()

double CDPL::Shape::GaussianShapeFunction::getDistanceCutoff ( ) const

Returns the currently configured distance cutoff.

Returns: The configured distance cutoff.

◆ setShape()

void CDPL::Shape::GaussianShapeFunction::setShape ( const GaussianShape & shape )

Associates the function with the Gaussian shape shape.

Parameters

shape The Gaussian shape.

◆ getShape()

const GaussianShape* CDPL::Shape::GaussianShapeFunction::getShape ( ) const

Returns a pointer to the associated Gaussian shape (or nullptr if none is associated).

Returns: A pointer to the associated Gaussian shape.

◆ reset()

void CDPL::Shape::GaussianShapeFunction::reset ( )

Resets the function by discarding the cached Gaussian-product expansion.

◆ transform()

void CDPL::Shape::GaussianShapeFunction::transform ( const Math::Matrix4D & xform )

Applies an affine transformation to the element positions of the associated shape.

Parameters

xform The 4x4 transformation matrix.

◆ getElementPosition()

const Math::Vector3D& CDPL::Shape::GaussianShapeFunction::getElementPosition ( std::size_t idx ) const

Returns the 3D position of the element at index idx.

Parameters

idx	The element index.

Returns: A const reference to the element 3D position.

Exceptions

Base::IndexError if no shape is associated with this function or idx is not in the range [0, getShape()->getNumElements() - 1].

◆ getElementPositions()

void CDPL::Shape::GaussianShapeFunction::getElementPositions ( Math::Vector3DArray & coords ) const

Returns the 3D positions of all elements of the associated shape.

Parameters

coords The output array of 3D positions.

◆ calcDensity()

double CDPL::Shape::GaussianShapeFunction::calcDensity ( const Math::Vector3D & pos ) const

Evaluates the Gaussian density of the shape at the 3D position pos.

Parameters

pos	The 3D position.

Returns: The Gaussian density value.

◆ calcVolume()

double CDPL::Shape::GaussianShapeFunction::calcVolume ( ) const

Calculates the total volume enclosed by the Gaussian shape.

Returns: The volume.

◆ calcSurfaceArea() [1/2]

double CDPL::Shape::GaussianShapeFunction::calcSurfaceArea ( ) const

Calculates the total surface area of the Gaussian shape.

Returns: The total surface area.

◆ calcSurfaceArea() [2/2]

double CDPL::Shape::GaussianShapeFunction::calcSurfaceArea ( std::size_t elem_idx ) const

Calculates the surface area contribution of the single element at index elem_idx.

Parameters

elem_idx The element index.

Returns: The element surface area.

◆ calcCentroid()

void CDPL::Shape::GaussianShapeFunction::calcCentroid ( Math::Vector3D & ctr ) const

Calculates the centroid of the Gaussian shape.

Parameters

ctr	The output centroid position.

◆ calcQuadrupoleTensor()

void CDPL::Shape::GaussianShapeFunction::calcQuadrupoleTensor	(	const Math::Vector3D &	ctr,
		Math::Matrix3D &	quad_tensor
	)		const

Calculates the quadrupole tensor of the Gaussian shape with respect to the reference point ctr.

Parameters

ctr	The reference point (typically the shape centroid).
quad_tensor	The output 3x3 quadrupole tensor.

◆ operator=()

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

Copy assignment operator.

Parameters

func	The other `GaussianShapeFunction` instance.

Returns: A reference to itself.

Friends And Related Function Documentation

◆ FastGaussianShapeOverlapFunction

friend class FastGaussianShapeOverlapFunction

friend

◆ ExactGaussianShapeOverlapFunction

friend class ExactGaussianShapeOverlapFunction

friend

Member Data Documentation

◆ DEF_MAX_PRODUCT_ORDER

constexpr std::size_t CDPL::Shape::GaussianShapeFunction::DEF_MAX_PRODUCT_ORDER = 6

staticconstexpr

Default maximum order of the Gaussian-product expansion.

◆ DEF_DISTANCE_CUTOFF

constexpr double CDPL::Shape::GaussianShapeFunction::DEF_DISTANCE_CUTOFF = 0.0

staticconstexpr

Default distance cutoff for pruning negligible Gaussian-product contributions.

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

GaussianShapeFunction.hpp

Public Types

Public Member Functions

Static Public Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ GaussianShapeFunction() [1/3]

◆ GaussianShapeFunction() [2/3]

◆ GaussianShapeFunction() [3/3]

◆ ~GaussianShapeFunction()

Member Function Documentation

◆ setMaxOrder()

◆ getMaxOrder()

◆ setDistanceCutoff()

◆ getDistanceCutoff()

◆ setShape()

◆ getShape()

◆ reset()

◆ transform()

◆ getElementPosition()

◆ getElementPositions()

◆ calcDensity()

◆ calcVolume()

◆ calcSurfaceArea() [1/2]

◆ calcSurfaceArea() [2/2]

◆ calcCentroid()

◆ calcQuadrupoleTensor()

◆ operator=()

Friends And Related Function Documentation

◆ FastGaussianShapeOverlapFunction

◆ ExactGaussianShapeOverlapFunction

Member Data Documentation

◆ DEF_MAX_PRODUCT_ORDER

◆ DEF_DISTANCE_CUTOFF