Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | Friends | List of all members
CDPL::Shape::GaussianShapeFunction Class Reference

#include <GaussianShapeFunction.hpp>

Public Types

typedef std::shared_ptr< GaussianShapeFunctionSharedPointer
 

Public Member Functions

 GaussianShapeFunction ()
 
 GaussianShapeFunction (const GaussianShapeFunction &func)
 
 GaussianShapeFunction (const GaussianShape &shape)
 
 ~GaussianShapeFunction ()
 
void setMaxOrder (std::size_t max_order)
 
std::size_t getMaxOrder () const
 
void setDistanceCutoff (double cutoff)
 
double getDistanceCutoff () const
 
void setShape (const GaussianShape &shape)
 
const GaussianShapegetShape () const
 
void reset ()
 
void transform (const Math::Matrix4D &xform)
 
const Math::Vector3DgetElementPosition (std::size_t idx) const
 
void getElementPositions (Math::Vector3DArray &coords) const
 
double calcDensity (const Math::Vector3D &pos) const
 
double calcVolume () const
 
double calcSurfaceArea () const
 
double calcSurfaceArea (std::size_t elem_idx) const
 
void calcCentroid (Math::Vector3D &ctr) const
 
void calcQuadrupoleTensor (const Math::Vector3D &ctr, Math::Matrix3D &quad_tensor) const
 
GaussianShapeFunctionoperator= (const GaussianShapeFunction &func)
 

Static Public Attributes

static constexpr std::size_t DEF_MAX_PRODUCT_ORDER = 6
 
static constexpr double DEF_DISTANCE_CUTOFF = 0.0
 

Friends

class FastGaussianShapeOverlapFunction
 
class ExactGaussianShapeOverlapFunction
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ GaussianShapeFunction() [1/3]

CDPL::Shape::GaussianShapeFunction::GaussianShapeFunction ( )

◆ GaussianShapeFunction() [2/3]

CDPL::Shape::GaussianShapeFunction::GaussianShapeFunction ( const GaussianShapeFunction func)

◆ GaussianShapeFunction() [3/3]

CDPL::Shape::GaussianShapeFunction::GaussianShapeFunction ( const GaussianShape shape)

◆ ~GaussianShapeFunction()

CDPL::Shape::GaussianShapeFunction::~GaussianShapeFunction ( )

Member Function Documentation

◆ setMaxOrder()

void CDPL::Shape::GaussianShapeFunction::setMaxOrder ( std::size_t  max_order)

◆ getMaxOrder()

std::size_t CDPL::Shape::GaussianShapeFunction::getMaxOrder ( ) const

◆ setDistanceCutoff()

void CDPL::Shape::GaussianShapeFunction::setDistanceCutoff ( double  cutoff)

◆ getDistanceCutoff()

double CDPL::Shape::GaussianShapeFunction::getDistanceCutoff ( ) const

◆ setShape()

void CDPL::Shape::GaussianShapeFunction::setShape ( const GaussianShape shape)

◆ getShape()

const GaussianShape* CDPL::Shape::GaussianShapeFunction::getShape ( ) const

◆ reset()

void CDPL::Shape::GaussianShapeFunction::reset ( )

◆ transform()

void CDPL::Shape::GaussianShapeFunction::transform ( const Math::Matrix4D xform)

◆ getElementPosition()

const Math::Vector3D& CDPL::Shape::GaussianShapeFunction::getElementPosition ( std::size_t  idx) const

◆ getElementPositions()

void CDPL::Shape::GaussianShapeFunction::getElementPositions ( Math::Vector3DArray coords) const

◆ calcDensity()

double CDPL::Shape::GaussianShapeFunction::calcDensity ( const Math::Vector3D pos) const

◆ calcVolume()

double CDPL::Shape::GaussianShapeFunction::calcVolume ( ) const

◆ calcSurfaceArea() [1/2]

double CDPL::Shape::GaussianShapeFunction::calcSurfaceArea ( ) const

◆ calcSurfaceArea() [2/2]

double CDPL::Shape::GaussianShapeFunction::calcSurfaceArea ( std::size_t  elem_idx) const

◆ calcCentroid()

void CDPL::Shape::GaussianShapeFunction::calcCentroid ( Math::Vector3D ctr) const

◆ calcQuadrupoleTensor()

void CDPL::Shape::GaussianShapeFunction::calcQuadrupoleTensor ( const Math::Vector3D ctr,
Math::Matrix3D quad_tensor 
) const

◆ operator=()

GaussianShapeFunction& CDPL::Shape::GaussianShapeFunction::operator= ( const GaussianShapeFunction func)

Friends And Related Function Documentation

◆ FastGaussianShapeOverlapFunction

friend class FastGaussianShapeOverlapFunction
friend

◆ ExactGaussianShapeOverlapFunction

friend class ExactGaussianShapeOverlapFunction
friend

Member Data Documentation

◆ DEF_MAX_PRODUCT_ORDER

constexpr std::size_t CDPL::Shape::GaussianShapeFunction::DEF_MAX_PRODUCT_ORDER = 6
staticconstexpr

◆ DEF_DISTANCE_CUTOFF

constexpr double CDPL::Shape::GaussianShapeFunction::DEF_DISTANCE_CUTOFF = 0.0
staticconstexpr

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