#include <AtomDensityGridCalculator.hpp>

Public Types
typedef std::shared_ptr< AtomDensityGridCalculator >	SharedPointer

typedef std::function< double(const Math::Vector3D &, const Math::Vector3D &, const Chem::Atom &)>	DensityFunction

typedef std::function< double(const Math::DVector &)>	DensityCombinationFunction

Public Member Functions
	AtomDensityGridCalculator ()

	AtomDensityGridCalculator (const AtomDensityGridCalculator &calc)

	AtomDensityGridCalculator (const DensityFunction &func)

	AtomDensityGridCalculator (const DensityFunction &density_func, const DensityCombinationFunction &comb_func)

void	setDistanceCutoff (double dist)

double	getDistanceCutoff () const

void	setDensityFunction (const DensityFunction &func)

const DensityFunction &	getDensityFunction () const

void	setDensityCombinationFunction (const DensityCombinationFunction &func)

const DensityCombinationFunction &	getDensityCombinationFunction () 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)

AtomDensityGridCalculator &	operator= (const AtomDensityGridCalculator &calc)

Static Public Attributes
static constexpr double	DEF_DISTANCE_CUTOFF = 4.5

Detailed Description

AtomDensityGridCalculator.

Member Typedef Documentation

◆ SharedPointer

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

◆ DensityFunction

typedef std::function<double(const Math::Vector3D&, const Math::Vector3D&, const Chem::Atom&)> CDPL::GRAIL::AtomDensityGridCalculator::DensityFunction

◆ DensityCombinationFunction

typedef std::function<double(const Math::DVector&)> CDPL::GRAIL::AtomDensityGridCalculator::DensityCombinationFunction

Constructor & Destructor Documentation

◆ AtomDensityGridCalculator() [1/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( )

◆ AtomDensityGridCalculator() [2/4]

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

◆ AtomDensityGridCalculator() [3/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( const DensityFunction & func )

◆ AtomDensityGridCalculator() [4/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator	(	const DensityFunction &	density_func,
		const DensityCombinationFunction &	comb_func
	)

Member Function Documentation

◆ setDistanceCutoff()

void CDPL::GRAIL::AtomDensityGridCalculator::setDistanceCutoff ( double dist )

◆ getDistanceCutoff()

double CDPL::GRAIL::AtomDensityGridCalculator::getDistanceCutoff ( ) const

◆ setDensityFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::setDensityFunction ( const DensityFunction & func )

◆ getDensityFunction()

const DensityFunction& CDPL::GRAIL::AtomDensityGridCalculator::getDensityFunction ( ) const

◆ setDensityCombinationFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::setDensityCombinationFunction ( const DensityCombinationFunction & func )

◆ getDensityCombinationFunction()

const DensityCombinationFunction& CDPL::GRAIL::AtomDensityGridCalculator::getDensityCombinationFunction ( ) const

◆ setAtom3DCoordinatesFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::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::AtomDensityGridCalculator::getAtom3DCoordinatesFunction ( ) const

◆ calculate()

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

◆ operator=()

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

Member Data Documentation

◆ DEF_DISTANCE_CUTOFF

constexpr double CDPL::GRAIL::AtomDensityGridCalculator::DEF_DISTANCE_CUTOFF = 4.5

staticconstexpr

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

AtomDensityGridCalculator.hpp

Public Types

Public Member Functions

Static Public Attributes