Functor for the evaluation of the generalized-bell atom density contribution of an atom at a query position. More...

#include <GeneralizedBellAtomDensity.hpp>

Public Member Functions
	GeneralizedBellAtomDensity (double probe_radius=DEF_PROBE_RADIUS, double rad_scaling_factor=DEF_RADIUS_SCALING_FACTOR)
	Constructs a `GeneralizedBellAtomDensity` instance with the given configuration. More...

double	getProbeRadius () const
	Returns the currently configured probe sphere radius. More...

double	getRadiusScalingFactor () const
	Returns the currently configured Van der Waals radius scaling factor. More...

double	operator() (const Math::Vector3D &pos, const Math::Vector3D &atom_pos, const Chem::Atom &atom) const
	Evaluates the atom density contribution of atom at the query position pos. More...

Static Public Attributes
static constexpr double	DEF_PROBE_RADIUS = 0.0
	Default probe sphere radius. More...

static constexpr double	DEF_RADIUS_SCALING_FACTOR = 1.0
	Default scaling factor applied to atom Van der Waals radii. More...

Detailed Description

Functor for the evaluation of the generalized-bell atom density contribution of an atom at a query position.

The density falls off with distance from the atom according to a generalized bell function parameterized by the atom's Van der Waals radius (scaled by a configurable factor) and the radius of a probe sphere.

Constructor & Destructor Documentation

◆ GeneralizedBellAtomDensity()

CDPL::GRAIL::GeneralizedBellAtomDensity::GeneralizedBellAtomDensity	(	double	probe_radius = `DEF_PROBE_RADIUS`,
		double	rad_scaling_factor = `DEF_RADIUS_SCALING_FACTOR`
	)

inline

Constructs a GeneralizedBellAtomDensity instance with the given configuration.

Parameters

probe_radius	The probe sphere radius.
rad_scaling_factor	The scaling factor applied to atom Van der Waals radii.

Member Function Documentation

◆ getProbeRadius()

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

Returns the currently configured probe sphere radius.

Returns: The configured probe sphere radius.

◆ getRadiusScalingFactor()

double CDPL::GRAIL::GeneralizedBellAtomDensity::getRadiusScalingFactor ( ) const

Returns the currently configured Van der Waals radius scaling factor.

Returns: The configured scaling factor.

◆ operator()()

double CDPL::GRAIL::GeneralizedBellAtomDensity::operator()	(	const Math::Vector3D &	pos,
		const Math::Vector3D &	atom_pos,
		const Chem::Atom &	atom
	)		const

Evaluates the atom density contribution of atom at the query position pos.

Parameters

pos	The 3D query position.
atom_pos	The 3D position of atom.
atom	The atom whose density contribution is evaluated.

Returns: The calculated atom density value.

Member Data Documentation

◆ DEF_PROBE_RADIUS

constexpr double CDPL::GRAIL::GeneralizedBellAtomDensity::DEF_PROBE_RADIUS = 0.0

staticconstexpr

Default probe sphere radius.

◆ DEF_RADIUS_SCALING_FACTOR

constexpr double CDPL::GRAIL::GeneralizedBellAtomDensity::DEF_RADIUS_SCALING_FACTOR = 1.0