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AtomicGrid Class Reference

Public Member Functions

const RadialGrid & getRadialGrid () const
real radius () const
 Returns "radius" of an atomic grid.
int charge () const
unsigned getPointCount () const
 AtomicGrid (const AtomicGrid &a)
 AtomicGrid (const real c[3], const RadialGrid *rg)
 AtomicGrid (const Atom &atom, const RadialGrid *rg)

Public Attributes

Vector3D center

Private Attributes

const RadialGrid * rGrid

Constructor & Destructor Documentation

◆ AtomicGrid() [1/3]

AtomicGrid::AtomicGrid ( const AtomicGrid & a)
inline

References AtomicGrid(), center, and rGrid.

Referenced by AtomicGrid().

◆ AtomicGrid() [2/3]

AtomicGrid::AtomicGrid ( const real c[3],
const RadialGrid * rg )
inline

References center, and rGrid.

◆ AtomicGrid() [3/3]

AtomicGrid::AtomicGrid ( const Atom & atom,
const RadialGrid * rg )
inline

References center, and rGrid.

Member Function Documentation

◆ charge()

int AtomicGrid::charge ( ) const
inline

References rGrid.

◆ getPointCount()

unsigned AtomicGrid::getPointCount ( ) const
inline

References rGrid.

Referenced by Stream::addAtom().

◆ getRadialGrid()

const RadialGrid & AtomicGrid::getRadialGrid ( ) const
inline

References rGrid.

Referenced by Stream::saveAtomGridInBox().

◆ radius()

real AtomicGrid::radius ( ) const
inline

Returns "radius" of an atomic grid.

It stretches really bit longer than the last grid point.

References rGrid.

Referenced by Stream::saveAtomsRecursively().

Member Data Documentation

◆ center

Vector3D AtomicGrid::center

Referenced by AtomicGrid(), AtomicGrid(), AtomicGrid(), Stream::saveAtomGridInBox(), and Stream::saveAtomsRecursively().

◆ rGrid

const RadialGrid* AtomicGrid::rGrid
private

Referenced by AtomicGrid(), AtomicGrid(), AtomicGrid(), charge(), getPointCount(), getRadialGrid(), and radius().

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