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Public Member Functions | Private Attributes
ShellTree Class Reference

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

List of all members.

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::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 BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, ShellSpecStruct_::centerCoords, getBoundingBox(), shells, and init().

Referenced by init().

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

Constructs the ShellTree.

References init().

ShellTree::~ShellTree ( ) [inline]

References smaller, and larger.

Member Function Documentation

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

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

Referenced by getOverlappingWith(), and ErgoMolInfo::getBlocks().

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

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

Referenced by ShellTree().

Member Data Documentation

int ShellTree::dividingDimension [private]

Referenced by init(), and getOverlappingWith().

ergo_real ShellTree::dividingValue [private]

Referenced by init(), and getOverlappingWith().

ShellTree* ShellTree::larger [private]

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

ergo_real ShellTree::maxRadius [private]

upper limit of ownShell radius.

Referenced by init(), and getOverlappingWith().

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 init(), and getOverlappingWith().

const ShellSpecStruct* ShellTree::shells [private]

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

ShellTree* ShellTree::smaller [private]

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

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