ergo
AtomicGrid Class Reference

Public Member Functions

const RadialGridgetRadialGrid () const
 
real radius () const
 Returns "radius" of an atomic grid. More...
 
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 RadialGridrGrid
 

Constructor & Destructor Documentation

◆ AtomicGrid() [1/3]

AtomicGrid::AtomicGrid ( const AtomicGrid a)
inline

◆ AtomicGrid() [2/3]

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

◆ AtomicGrid() [3/3]

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

Member Function Documentation

◆ charge()

int AtomicGrid::charge ( ) const
inline

References RadialGrid::getCharge(), and rGrid.

◆ getPointCount()

unsigned AtomicGrid::getPointCount ( ) const
inline

References RadialGrid::getPointCount(), and 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 RadialGrid::getRadius(), and rGrid.

Referenced by Stream::saveAtomsRecursively().

Member Data Documentation

◆ center

◆ rGrid

const RadialGrid* AtomicGrid::rGrid
private

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