#include <displacements.h>

Collaboration diagram for madness::BoxSurfaceDisplacementRange< NDIM >:

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Classes
class	Iterator
	Iterator class for lazy generation of surface points. More...

Public Types
using	Displacement = Key< NDIM >

using	Filter = std::function< bool(Level, const PointPattern &, std::optional< Displacement > &)>
	this callable filters out points and/or displacements; note that the displacement is optional (this use case supports filtering based on point pattern onlu) and non-const to make it possible for the filter function to update the displacement (e.g. to map it back to the simulation cell)

using	Point = Key< NDIM >

using	PointPattern = Vector< std::optional< Translation >, NDIM >

Public Member Functions
	BoxSurfaceDisplacementRange (const Key< NDIM > &center, const std::array< std::optional< std::int64_t >, NDIM > &box_radius, const std::array< std::optional< std::int64_t >, NDIM > &surface_thickness, const array_of_bools< NDIM > &is_periodic, Filter filter={})
	Constructs a box with different sizes for each dimension.

auto	begin () const
	Returns an iterator to the beginning of the surface points.

const std::array< std::optional< int64_t >, NDIM > &	box_radius () const

const Key< NDIM > &	center () const

auto	end () const
	Returns an iterator to the end of the surface points.

const array_of_bools< NDIM > &	is_periodic () const

const Displacement &	probing_displacement () const

const std::array< std::optional< int64_t >, NDIM > &	surface_thickness () const

Private Types
using	Box = std::array< std::pair< Translation, Translation >, NDIM >

using	BoxRadius = std::array< std::optional< Translation >, NDIM >

using	Hollowness = std::array< bool, NDIM >

using	Periodicity = array_of_bools< NDIM >

using	SurfaceThickness = std::array< std::optional< Translation >, NDIM >

Private Attributes
Box	box_
	box bounds in each dimension

BoxRadius	box_radius_
	halved size of the box in each dimension

Point	center_
	Center point of the box.

Filter	filter_
	optional filter function

Hollowness	hollowness_
	does box contain non-surface points along each dimension?

Periodicity	is_periodic_
	which dimensions are periodic?

Displacement	probing_displacement_
	displacement to a nearby point on the surface; it may not be able to pass the filter, but is sufficiently representative of the surface displacements to allow screening with isotropic kernels

SurfaceThickness	surface_thickness_
	surface thickness in each dimension

Friends
class	Iterator

Detailed Description

template<std::size_t NDIM>
class madness::BoxSurfaceDisplacementRange< NDIM >

Generates points at the finite-thickness surface of an N-dimensional box [C1-L1,C1+L1]x...x[CN-LN,CN+LN] centered at point {C1,...CN} in Z^N. For finite thickness T={T1,...,TN} point {x1,...,xN} is at the surface face perpendicular to axis i xi>=Ci-Li-Ti and xi<=Ci-Li+Ti OR xi>=Ci+Li-Ti and xi<=Ci+Li+Ti. For dimensions with unlimited size the point coordinates are limited to [0,2^n], with n being the level of the box.

Member Typedef Documentation

◆ Box

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Box = std::array<std::pair<Translation, Translation>, NDIM>

private

◆ BoxRadius

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::BoxRadius = std::array<std::optional<Translation>, NDIM>

private

◆ Displacement

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Displacement = Key<NDIM>

◆ Filter

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Filter = std::function<bool(Level, const PointPattern&, std::optional<Displacement>&)>

this callable filters out points and/or displacements; note that the displacement is optional (this use case supports filtering based on point pattern onlu) and non-const to make it possible for the filter function to update the displacement (e.g. to map it back to the simulation cell)

◆ Hollowness

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Hollowness = std::array<bool, NDIM>

private

◆ Periodicity

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Periodicity = array_of_bools<NDIM>

private

◆ Point

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::Point = Key<NDIM>

◆ PointPattern

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::PointPattern = Vector<std::optional<Translation>, NDIM>

◆ SurfaceThickness

template<std::size_t NDIM>

using madness::BoxSurfaceDisplacementRange< NDIM >::SurfaceThickness = std::array<std::optional<Translation>, NDIM>

private

Constructor & Destructor Documentation

◆ BoxSurfaceDisplacementRange()

template<std::size_t NDIM>

madness::BoxSurfaceDisplacementRange< NDIM >::BoxSurfaceDisplacementRange	(	const Key< NDIM > &	center,
		const std::array< std::optional< std::int64_t >, NDIM > &	box_radius,
		const std::array< std::optional< std::int64_t >, NDIM > &	surface_thickness,
		const array_of_bools< NDIM > &	is_periodic,
		Filter	filter = `{}`
	)

inlineexplicit

Constructs a box with different sizes for each dimension.

Parameters

center	Center of the box
box_radius	Box radius in each dimension
surface_thickness	Surface thickness in each dimension
is_periodic	whether each dimension is periodic; along periodic range-restricted dimensions only one side of the box is iterated over.
filter	Optional filter function (if returns false, displacement is dropped; default: no filter); it may update the displacement to make it valid as needed (e.g. map displacement to the simulation cell)

Precondition: box_radius[d]>0 && surface_thickness[d]<=box_radius[d]

Member Function Documentation

◆ begin()

template<std::size_t NDIM>

auto madness::BoxSurfaceDisplacementRange< NDIM >::begin ( ) const

inline

Returns an iterator to the beginning of the surface points.

Returns: Iterator pointing to the first surface point

References madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Begin.

Referenced by test_gconv().

◆ box_radius()

template<std::size_t NDIM>

const std::array< std::optional< int64_t >, NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::box_radius ( ) const

inline

Returns: the radius of the box in each dimension

References madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_.

◆ center()

template<std::size_t NDIM>

const Key< NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::center ( ) const

inline

References madness::BoxSurfaceDisplacementRange< NDIM >::center_.

◆ end()

template<std::size_t NDIM>

auto madness::BoxSurfaceDisplacementRange< NDIM >::end ( ) const

inline

Returns an iterator to the end of the surface points.

Returns: Iterator indicating the end of iteration

References madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::End.

Referenced by test_gconv().

◆ is_periodic()

template<std::size_t NDIM>

const array_of_bools< NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::is_periodic ( ) const

inline

Returns: flags indicating whether each dimension is periodic

References madness::BoxSurfaceDisplacementRange< NDIM >::is_periodic_.

◆ probing_displacement()

template<std::size_t NDIM>

const Displacement & madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement ( ) const

inline

Returns: 'probing" displacement to a nearby point on the surface; it may not necessarily be in the range of iteration (e.g., it may not be able to pass the filter) but is representative of the surface displacements for the purposes of screening

References madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement_.

◆ surface_thickness()

template<std::size_t NDIM>

const std::array< std::optional< int64_t >, NDIM > & madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness ( ) const

inline

Returns: the surface thickness in each dimension

References madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness_.

Friends And Related Symbol Documentation

◆ Iterator

template<std::size_t NDIM>

friend class Iterator

friend

Member Data Documentation

◆ box_

template<std::size_t NDIM>

Box madness::BoxSurfaceDisplacementRange< NDIM >::box_

private

box bounds in each dimension

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Iterator(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ box_radius_

template<std::size_t NDIM>

BoxRadius madness::BoxSurfaceDisplacementRange< NDIM >::box_radius_

private

halved size of the box in each dimension

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Iterator(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), and madness::BoxSurfaceDisplacementRange< NDIM >::box_radius().

◆ center_

template<std::size_t NDIM>

Point madness::BoxSurfaceDisplacementRange< NDIM >::center_

private

Center point of the box.

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::center(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::displacement(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ filter_

template<std::size_t NDIM>

Filter madness::BoxSurfaceDisplacementRange< NDIM >::filter_

private

optional filter function

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance_till_valid(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ hollowness_

template<std::size_t NDIM>

Hollowness madness::BoxSurfaceDisplacementRange< NDIM >::hollowness_

private

does box contain non-surface points along each dimension?

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ is_periodic_

template<std::size_t NDIM>

Periodicity madness::BoxSurfaceDisplacementRange< NDIM >::is_periodic_

private

which dimensions are periodic?

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::is_periodic(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim().

◆ probing_displacement_

template<std::size_t NDIM>

Displacement madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement_

private

displacement to a nearby point on the surface; it may not be able to pass the filter, but is sufficiently representative of the surface displacements to allow screening with isotropic kernels

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::probing_displacement().

◆ surface_thickness_

template<std::size_t NDIM>

SurfaceThickness madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness_

private

surface thickness in each dimension

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::Iterator(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::advance(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::reset_along_dim(), and madness::BoxSurfaceDisplacementRange< NDIM >::surface_thickness().

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

displacements.h

Classes

Public Types

Public Member Functions

Private Types

Private Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ Box

◆ BoxRadius

◆ Displacement

◆ Filter

◆ Hollowness

◆ Periodicity

◆ Point

◆ PointPattern

◆ SurfaceThickness

Constructor & Destructor Documentation

◆ BoxSurfaceDisplacementRange()

Member Function Documentation

◆ begin()

◆ box_radius()

◆ center()

◆ end()

◆ is_periodic()

◆ probing_displacement()

◆ surface_thickness()

Friends And Related Symbol Documentation

◆ Iterator

Member Data Documentation

◆ box_

◆ box_radius_

◆ center_

◆ filter_

◆ hollowness_

◆ is_periodic_

◆ probing_displacement_

◆ surface_thickness_