#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	Point = Key< NDIM >

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

using	Validator = std::function< bool(Level, const PointPattern &, std::optional< Displacement > &)>

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_lattice_summed, Validator validator={})
	Constructs a box with different radii and thicknesses 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_lattice_summed () 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, in half-SimulationCells.

Point	center_
	Center point of the box.

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

Periodicity	is_lattice_summed_
	which dimensions are lattice summed?

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, measured in boxes. Real-space surface size is thus n-dependent.

Validator	validator_
	optional validator function

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. N.B. "points" are really boxes in the standard MADNESS sense, which we'll call "primitive boxes" to disambiguate from box as the product of intervals mentioned above,

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>

◆ 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

◆ Validator

template<std::size_t NDIM>

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

this callable returns whether a given primitive box (or hyperface if only one coordinate is provided) can be filtered out. if screening a primitive box, the corresponding displacement should be provided both for further screening and for the displacement to be updated, if displacements are translated to connect two cells in the box. the validator should normally be a BoxSurfaceDisplacementFilter object. anything else is probably a hack.

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_lattice_summed,
		Validator	validator = `{}`
	)

inlineexplicit

Constructs a box with different radii and thicknesses for each dimension.

Parameters

center	Center primitive box of the box. All displacements will share the `n` of this arg.
box_radius	Box radius in each dimension, in half-SimulationCells. Omit for dim `i` to signal that the bound for dim `i` is simply the simulation cell.
surface_thickness	Surface thickness in each dimension, measured in number of addl. boxes on each half of the surface box proper. Omit for dim `i` if and only if omitted in `box_radius`
is_lattice_summed	whether each dimension is lattice summed; along lattice summed dimensions only one side of the box is iterated over.
validator	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: surface_radius[d]>0 && surface_thickness[d]<=surface_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_lattice_summed()

template<std::size_t NDIM>

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

inline

Returns: flags indicating whether each dimension is lattice summed

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

◆ 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, in half-SimulationCells.

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().

◆ 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(), and madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::next_surface_layer().

◆ is_lattice_summed_

template<std::size_t NDIM>

Periodicity madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed_

private

which dimensions are lattice summed?

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::is_lattice_summed(), 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, measured in boxes. Real-space surface size is thus n-dependent.

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().

◆ validator_

template<std::size_t NDIM>

Validator madness::BoxSurfaceDisplacementRange< NDIM >::validator_

private

optional validator function

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

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

◆ Hollowness

◆ Periodicity

◆ Point

◆ PointPattern

◆ SurfaceThickness

◆ Validator

Constructor & Destructor Documentation

◆ BoxSurfaceDisplacementRange()

Member Function Documentation

◆ begin()

◆ box_radius()

◆ center()

◆ end()

◆ is_lattice_summed()

◆ probing_displacement()

◆ surface_thickness()

Friends And Related Symbol Documentation

◆ Iterator

Member Data Documentation

◆ box_

◆ box_radius_

◆ center_

◆ hollowness_

◆ is_lattice_summed_

◆ probing_displacement_

◆ surface_thickness_

◆ validator_