Calculator that fills a spatial grid with combined per-atom density contributions. More...

#include <AtomDensityGridCalculator.hpp>

Public Types
typedef std::shared_ptr< AtomDensityGridCalculator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `AtomDensityGridCalculator` instances. More...

typedef std::function< double(const Math::Vector3D &, const Math::Vector3D &, const Chem::Atom &)>	DensityFunction
	Type of the generic functor that evaluates the density contribution of an atom at a query position. More...

typedef std::function< double(const Math::DVector &)>	DensityCombinationFunction
	Type of the generic functor that combines per-atom density contributions into a single value. More...

Public Member Functions
	AtomDensityGridCalculator ()
	Constructs the `AtomDensityGridCalculator` instance. More...

	AtomDensityGridCalculator (const AtomDensityGridCalculator &calc)
	Constructs a copy of the `AtomDensityGridCalculator` instance calc. More...

	AtomDensityGridCalculator (const DensityFunction &func)
	Constructs the `AtomDensityGridCalculator` instance with the given density function. More...

	AtomDensityGridCalculator (const DensityFunction &density_func, const DensityCombinationFunction &comb_func)
	Constructs the `AtomDensityGridCalculator` instance with the given density and density-combination functions. More...

void	setDistanceCutoff (double dist)
	Sets the distance cutoff beyond which atoms are not considered. More...

double	getDistanceCutoff () const
	Returns the currently configured distance cutoff. More...

void	setDensityFunction (const DensityFunction &func)
	Sets the density function used to evaluate per-atom contributions. More...

const DensityFunction &	getDensityFunction () const
	Returns the currently configured density function. More...

void	setDensityCombinationFunction (const DensityCombinationFunction &func)
	Sets the function used to combine per-atom density contributions. More...

const DensityCombinationFunction &	getDensityCombinationFunction () const
	Returns the currently configured density-combination function. More...

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
	Returns the function used for the retrieval of atom 3D-coordinates. More...

void	calculate (const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)
	Calculates the combined per-atom density at each cell of grid for the given atoms. More...

AtomDensityGridCalculator &	operator= (const AtomDensityGridCalculator &calc)
	Copy assignment operator. More...

Static Public Attributes
static constexpr double	DEF_DISTANCE_CUTOFF = 4.5
	Default cutoff distance beyond which atoms are not considered. More...

Detailed Description

Calculator that fills a spatial grid with combined per-atom density contributions.

For each grid cell, the density contributions of all atoms within the configured cutoff distance are evaluated using a user-supplied density function and combined into a single cell value via a user-supplied combination function (defaulting to a sum).

Member Typedef Documentation

◆ SharedPointer

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

A reference-counted smart pointer [SHPTR] for dynamically allocated AtomDensityGridCalculator instances.

◆ DensityFunction

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

Type of the generic functor that evaluates the density contribution of an atom at a query position.

◆ DensityCombinationFunction

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

Type of the generic functor that combines per-atom density contributions into a single value.

Constructor & Destructor Documentation

◆ AtomDensityGridCalculator() [1/4]

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

Constructs the AtomDensityGridCalculator instance.

◆ AtomDensityGridCalculator() [2/4]

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

Constructs a copy of the AtomDensityGridCalculator instance calc.

Parameters

calc	The `AtomDensityGridCalculator` to copy.

◆ AtomDensityGridCalculator() [3/4]

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

Constructs the AtomDensityGridCalculator instance with the given density function.

Parameters

func	The density function.

◆ AtomDensityGridCalculator() [4/4]

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

Constructs the AtomDensityGridCalculator instance with the given density and density-combination functions.

Parameters

density_func	The density function.
comb_func	The function used to combine per-atom density contributions.

Member Function Documentation

◆ setDistanceCutoff()

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

Sets the distance cutoff beyond which atoms are not considered.

Parameters

dist	The cutoff distance.

◆ getDistanceCutoff()

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

Returns the currently configured distance cutoff.

Returns: The configured cutoff distance.

◆ setDensityFunction()

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

Sets the density function used to evaluate per-atom contributions.

Parameters

func	The density function.

◆ getDensityFunction()

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

Returns the currently configured density function.

Returns: The configured density function.

◆ setDensityCombinationFunction()

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

Sets the function used to combine per-atom density contributions.

Parameters

func	The density-combination function.

◆ getDensityCombinationFunction()

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

Returns the currently configured density-combination function.

Returns: The configured density-combination function.

◆ 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

Returns the function used for the retrieval of atom 3D-coordinates.

Returns: The configured atom 3D-coordinates function.

◆ calculate()

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

Calculates the combined per-atom density at each cell of grid for the given atoms.

Parameters

atoms	The atoms contributing to the density.
grid	The output grid populated with per-cell density values.

◆ operator=()

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

Copy assignment operator.

Parameters

calc	The other `AtomDensityGridCalculator` instance.

Returns: A reference to itself.

Member Data Documentation

◆ DEF_DISTANCE_CUTOFF

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

staticconstexpr

Default cutoff distance beyond which atoms are not considered.

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

AtomDensityGridCalculator.hpp

Public Types

Public Member Functions

Static Public Attributes

Detailed Description

Member Typedef Documentation

◆ SharedPointer

◆ DensityFunction

◆ DensityCombinationFunction

Constructor & Destructor Documentation

◆ AtomDensityGridCalculator() [1/4]

◆ AtomDensityGridCalculator() [2/4]

◆ AtomDensityGridCalculator() [3/4]

◆ AtomDensityGridCalculator() [4/4]

Member Function Documentation

◆ setDistanceCutoff()

◆ getDistanceCutoff()

◆ setDensityFunction()

◆ getDensityFunction()

◆ setDensityCombinationFunction()

◆ getDensityCombinationFunction()

◆ setAtom3DCoordinatesFunction()

◆ getAtom3DCoordinatesFunction()

◆ calculate()

◆ operator=()

Member Data Documentation

◆ DEF_DISTANCE_CUTOFF