Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType > Class Template Reference

Periodic boundary conditions. More...

#include <celllistimpl.h>

Inheritance diagram for Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >:

Collaboration diagram for Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >:

Public Types
using	GridType = typename AbstractNeighborGrid< TGridType >::GridType
Public Types inherited from Faunus::CellList::Grid::GridBase< TGridType >
using	GridType = typename AbstractGrid< TGridType >::GridType
Public Types inherited from Faunus::CellList::Grid::AbstractGrid< TGridType >
using	GridType = TGridType
Public Types inherited from Faunus::CellList::Grid::AbstractNeighborGrid< TGridType >
using	GridType = TGridType

Public Member Functions
CellCoord	coordinates (const CellIndex index) const override
	Compute the cell coordinates from the cell index. More...
CellIndex	index (const CellCoord &coordinates) const override
	Compute the cell index from the cell coordinates. More...
CellCoord	coordinatesAt (const Point &position) const override
	Compute cell coordinates from a spatial position. More...
CellIndex	indexAt (const Point &position) const override
	Compute the cell index from the spatial position. More...
bool	isCell (const CellCoord &) const override
	Verifies if coordinates are valid in the grid. More...
bool	isCellAt (const Point &) const override
	Verifies if spatial coordinates are in the box. More...
bool	isNeighborCell ([[maybe_unused]] const CellCoord &coordinates, const CellCoord &offset) const override
	Verifies if offseted coordinates are valid taking into account periodic boundary conditions. More...
	PeriodicBoundaryGrid (const Point &box, SpaceAxis cell_dimension)
Public Member Functions inherited from Faunus::CellList::Grid::GridBase< TGridType >
CellIndex	size () const override
	GridBase (const Point &box, SpaceAxis minimal_cell_dimension)
Public Member Functions inherited from Faunus::CellList::Grid::AbstractNeighborGrid< TGridType >
virtual bool	isNeighborCell (const CellCoord &coordinates, const CellCoord &offset) const =0

Additional Inherited Members
Protected Member Functions inherited from Faunus::CellList::Grid::GridBase< TGridType >
const CellCoord &	getCellListEnd () const
const Point &	getBox () const
const Point &	getCell () const

Detailed Description

template<typename TGridType>
class Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >

Periodic boundary conditions.

Both spatial coordinates and cell coordinates are first converted to the original image and then evaluated. To avoid repeated cell inclusion by completing a full circle in periodic boundary conditions, offsets are limited in both directions assuming symetry.

Todo:

Currently only full or none PBC is supperted. To support geometries like a slit, more fine distingtion is needed.

Template Parameters

TGridType

a cell grid type declaration

Member Function Documentation

coordinates()

template<typename TGridType >

CellCoord Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::coordinates ( const CellIndex  index ) const

inlineoverridevirtual

Compute the cell coordinates from the cell index.

⌊ (index mod cell_index_to_coordinates) / cell_coordinates_to_index ⌋

Parameters

index

Returns

cell coordinates

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

coordinatesAt()

template<typename TGridType >

CellCoord Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::coordinatesAt ( const Point &  position ) const

inlineoverridevirtual

Compute cell coordinates from a spatial position.

⌊ position / cell_dimension ⌋

Parameters

position

Returns

cell coordinates

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

index()

template<typename TGridType >

CellIndex Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::index ( const CellCoord &  coordinates ) const

inlineoverridevirtual

Compute the cell index from the cell coordinates.

coordinates mod cell_list_end

Parameters

coordinates

cell coordinates

Returns

cell index

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

indexAt()

template<typename TGridType >

CellIndex Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::indexAt ( const Point &  position ) const

inlineoverridevirtual

Compute the cell index from the spatial position.

Parameters

position

spatial position

Returns

cell index

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

isCell()

template<typename TGridType >

bool Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::isCell ( const CellCoord &  ) const

inlineoverridevirtual

Verifies if coordinates are valid in the grid.

Any coordinates are valid under full PBC.

Parameters

coordinates

Returns

always true

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

isCellAt()

template<typename TGridType >

bool Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::isCellAt ( const Point &  ) const

inlineoverridevirtual

Verifies if spatial coordinates are in the box.

Any coordinates are valid under full PBC.

Parameters

point

Returns

always true

Reimplemented from Faunus::CellList::Grid::GridBase< TGridType >.

isNeighborCell()

template<typename TGridType >

bool Faunus::CellList::Grid::PeriodicBoundaryGrid< TGridType >::isNeighborCell ( [[maybe_unused] ] const CellCoord &  coordinates, const CellCoord &  offset  ) const

inlineoverride

Verifies if offseted coordinates are valid taking into account periodic boundary conditions.

Symmetric offsets around the reference cell are assumed. To avoid repeated inclusion of a cell, the offset is limited to be at most the half of the cell grid, with an attention paid to the odd and even number of cells.

Parameters

coordinates
offset

Returns

true if cell coordinates are valid, false otherwise

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

• src/celllistimpl.h