#include <BuriednessGridCalculator.hpp>

Public Types
typedef std::shared_ptr< BuriednessGridCalculator >	SharedPointer

Public Member Functions
	BuriednessGridCalculator ()

	BuriednessGridCalculator (const BuriednessGridCalculator &calc)

void	setProbeRadius (double radius)

double	getProbeRadius () const

void	setMinVdWSurfaceDistance (double dist)

double	getMinVdWSurfaceDistance () const

void	setNumTestRays (std::size_t num_rays)

std::size_t	getNumTestRays () const

void	setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
	Specifies a function for the retrieval of atom 3D-coordinates for grid calculation. More...

const Chem::Atom3DCoordinatesFunction &	getAtom3DCoordinatesFunction () const

void	calculate (const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)

BuriednessGridCalculator &	operator= (const BuriednessGridCalculator &calc)

Detailed Description

BuriednessGridCalculator.

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<BuriednessGridCalculator> CDPL::GRAIL::BuriednessGridCalculator::SharedPointer

Constructor & Destructor Documentation

◆ BuriednessGridCalculator() [1/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator ( )

◆ BuriednessGridCalculator() [2/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator ( const BuriednessGridCalculator & calc )

Member Function Documentation

◆ setProbeRadius()

void CDPL::GRAIL::BuriednessGridCalculator::setProbeRadius ( double radius )

◆ getProbeRadius()

double CDPL::GRAIL::BuriednessGridCalculator::getProbeRadius ( ) const

◆ setMinVdWSurfaceDistance()

void CDPL::GRAIL::BuriednessGridCalculator::setMinVdWSurfaceDistance ( double dist )

◆ getMinVdWSurfaceDistance()

double CDPL::GRAIL::BuriednessGridCalculator::getMinVdWSurfaceDistance ( ) const

◆ setNumTestRays()

void CDPL::GRAIL::BuriednessGridCalculator::setNumTestRays ( std::size_t num_rays )

◆ getNumTestRays()

std::size_t CDPL::GRAIL::BuriednessGridCalculator::getNumTestRays ( ) const

◆ setAtom3DCoordinatesFunction()

void CDPL::GRAIL::BuriednessGridCalculator::setAtom3DCoordinatesFunction ( const Chem::Atom3DCoordinatesFunction & func )

Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.

Parameters

func	The atom 3D-coordinates function.

◆ getAtom3DCoordinatesFunction()

const Chem::Atom3DCoordinatesFunction& CDPL::GRAIL::BuriednessGridCalculator::getAtom3DCoordinatesFunction ( ) const

◆ calculate()

void CDPL::GRAIL::BuriednessGridCalculator::calculate	(	const Chem::AtomContainer &	atoms,
		Grid::DSpatialGrid &	grid
	)

◆ operator=()

BuriednessGridCalculator& CDPL::GRAIL::BuriednessGridCalculator::operator= ( const BuriednessGridCalculator & calc )

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

BuriednessGridCalculator.hpp

Public Types

Public Member Functions