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RadialGrid Class Reference

A grid describing a radial grid for an atom with a specific charge. More...

Public Member Functions

 RadialGrid (int charge_, RadialScheme *rs, int angMin, int angMax)
int getCharge () const
real getRadius () const
unsigned getPointCount () const
 ~RadialGrid ()

Public Attributes

real * rad
 Array of radial grid points.
real * weights
 Array of the weights associated with the grid points.
int * nAngular
 array of sizes of corresponding angular grids.
int noOfRadPoints

Protected Member Functions

void setAngularFixed (int minAng, int maxAng)

Private Attributes

int charge

Detailed Description

A grid describing a radial grid for an atom with a specific charge.

Constructor & Destructor Documentation

◆ RadialGrid()

RadialGrid::RadialGrid ( int charge_,
RadialScheme * rs,
int angMin,
int angMax )

References charge, RadialScheme::generate(), RadialScheme::gridSize, nAngular, noOfRadPoints, rad, setAngularFixed(), and weights.

◆ ~RadialGrid()

RadialGrid::~RadialGrid ( )
inline

References nAngular, rad, and weights.

Member Function Documentation

◆ getCharge()

int RadialGrid::getCharge ( ) const
inline

References charge.

◆ getPointCount()

unsigned RadialGrid::getPointCount ( ) const
inline

References nAngular, and noOfRadPoints.

Referenced by Stream::addAtom().

◆ getRadius()

real RadialGrid::getRadius ( ) const
inline

References noOfRadPoints, and rad.

Referenced by Stream::addAtom().

◆ setAngularFixed()

void RadialGrid::setAngularFixed ( int minAng,
int maxAng )
protected

References BraggRadii, charge, ll_npoint(), ll_order(), nAngular, noOfRadPoints, and rad.

Referenced by RadialGrid().

Member Data Documentation

◆ charge

int RadialGrid::charge
private

Referenced by getCharge(), RadialGrid(), and setAngularFixed().

◆ nAngular

int* RadialGrid::nAngular

array of sizes of corresponding angular grids.

Referenced by getPointCount(), RadialGrid(), Stream::saveAtomGridInBox(), setAngularFixed(), and ~RadialGrid().

◆ noOfRadPoints

int RadialGrid::noOfRadPoints

Referenced by Stream::addAtom(), getPointCount(), getRadius(), RadialGrid(), Stream::saveAtomGridInBox(), and setAngularFixed().

◆ rad

real* RadialGrid::rad

Array of radial grid points.

Referenced by getRadius(), RadialGrid(), Stream::saveAtomGridInBox(), setAngularFixed(), and ~RadialGrid().

◆ weights

real* RadialGrid::weights

Array of the weights associated with the grid points.

Referenced by RadialGrid(), Stream::saveAtomGridInBox(), and ~RadialGrid().

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