ShellTree Class Reference

Class that allows to find in NLogN time all shells that overlap with a given box. More...

Public Member Functions
	ShellTree (const BasisInfoStruct &bis_, const real *rShells_)
	root node constructor.
	ShellTree (const BasisInfoStruct &bis_, const real *rshell, const std::list< int > &activeShells, const Box &bb)
	Constructs the ShellTree.
	~ShellTree ()
void	init (const BasisInfoStruct &bis_, const real *rShells_, const std::list< int > &activeShells, const Box &bb)
void	getOverlappingWith (const real *center, real cellsz, std::map< int, int > &res) const

Private Attributes
const ShellSpecStruct *	shells
ShellTree *	smaller
ShellTree *	larger
ergo_real	dividingValue
int	dividingDimension
std::map< int, ergo_real >	ownShells
	set only for leaves, i.e.
ergo_real	maxRadius
	upper limit of ownShell radius.

Detailed Description

Class that allows to find in NLogN time all shells that overlap with a given box.

Constructor & Destructor Documentation

ShellTree() [1/2]

ShellTree::ShellTree	(	const BasisInfoStruct &	bis_,
		const real *	rShells )

root node constructor.

It does some initalization work and passes on the ball to the leave constructors.

References ShellSpecStruct::centerCoords, getBoundingBox(), init(), larger, maxRadius, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, shells, and smaller.

Referenced by init().

ShellTree() [2/2]

ShellTree::ShellTree	(	const BasisInfoStruct &	bis_,
		const real *	rshell,
		const std::list< int > &	activeShells,
		const Box &	bb )

Constructs the ShellTree.

References init(), larger, maxRadius, shells, and smaller.

~ShellTree()

ShellTree::~ShellTree ( )

inline

References larger, and smaller.

Member Function Documentation

getOverlappingWith()

void ShellTree::getOverlappingWith	(	const real *	center,
		real	cellsz,
		std::map< int, int > &	res ) const

References distance(), dividingDimension, dividingValue, larger, maxRadius, ownShells, shells, and smaller.

init()

void ShellTree::init	(	const BasisInfoStruct &	bis_,
		const real *	rShells_,
		const std::list< int > &	activeShells,
		const Box &	bb )

References dividingDimension, dividingValue, Box::getMaxDim(), Box::hi, larger, Box::lo, maxRadius, ownShells, shells, ShellTree(), and smaller.

Referenced by ShellTree(), and ShellTree().

Member Data Documentation

dividingDimension

int ShellTree::dividingDimension

private

Referenced by getOverlappingWith(), and init().

dividingValue

ergo_real ShellTree::dividingValue

private

Referenced by getOverlappingWith(), and init().

larger

ShellTree* ShellTree::larger

private

Referenced by getOverlappingWith(), init(), ShellTree(), ShellTree(), and ~ShellTree().

maxRadius

ergo_real ShellTree::maxRadius

private

upper limit of ownShell radius.

Referenced by getOverlappingWith(), init(), ShellTree(), and ShellTree().

ownShells

std::map<int,ergo_real> ShellTree::ownShells

private

set only for leaves, i.e.

such ShellTree objects that have smaller and larger fields set to NULL. Tree node contains a shell

Referenced by getOverlappingWith(), and init().

shells

const ShellSpecStruct* ShellTree::shells

private

Referenced by getOverlappingWith(), init(), ShellTree(), and ShellTree().

smaller

ShellTree* ShellTree::smaller

private

Referenced by getOverlappingWith(), init(), ShellTree(), ShellTree(), and ~ShellTree().

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

• source/dft/dft_common.cc