CDPL::GRAIL::BuriednessScore Class Reference

BuriednessScore. More...

#include <BuriednessScore.hpp>

Public Member Functions
	BuriednessScore (double probe_radius=DEF_PROBE_RADIUS, double min_vdw_surf_dist=DEF_MIN_VDW_SURFACE_DISTANCE, std::size_t num_test_rays=DEF_NUM_TEST_RAYS)
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 buriedness calculation. More...
const Chem::Atom3DCoordinatesFunction &	getAtom3DCoordinatesFunction () const
double	operator() (const Math::Vector3D &pos, const Chem::AtomContainer &atoms)

Static Public Attributes
static constexpr double	DEF_PROBE_RADIUS = 8.0
static constexpr double	DEF_MIN_VDW_SURFACE_DISTANCE = 1.0
static constexpr std::size_t	DEF_NUM_TEST_RAYS = 200

Detailed Description

BuriednessScore.

Constructor & Destructor Documentation

BuriednessScore()

CDPL::GRAIL::BuriednessScore::BuriednessScore	(	double	probe_radius = DEF_PROBE_RADIUS,
		double	min_vdw_surf_dist = DEF_MIN_VDW_SURFACE_DISTANCE,
		std::size_t	num_test_rays = DEF_NUM_TEST_RAYS
	)

Member Function Documentation

setProbeRadius()

void CDPL::GRAIL::BuriednessScore::setProbeRadius

(

double

radius

)

getProbeRadius()

double CDPL::GRAIL::BuriednessScore::getProbeRadius

(

)

const

setMinVdWSurfaceDistance()

void CDPL::GRAIL::BuriednessScore::setMinVdWSurfaceDistance

(

double

dist

)

getMinVdWSurfaceDistance()

double CDPL::GRAIL::BuriednessScore::getMinVdWSurfaceDistance

(

)

const

setNumTestRays()

void CDPL::GRAIL::BuriednessScore::setNumTestRays

(

std::size_t

num_rays

)

getNumTestRays()

std::size_t CDPL::GRAIL::BuriednessScore::getNumTestRays

(

)

const

setAtom3DCoordinatesFunction()

void CDPL::GRAIL::BuriednessScore::setAtom3DCoordinatesFunction

(

const Chem::Atom3DCoordinatesFunction &

func

)

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

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

const Chem::Atom3DCoordinatesFunction& CDPL::GRAIL::BuriednessScore::getAtom3DCoordinatesFunction

(

)

const

operator()()

double CDPL::GRAIL::BuriednessScore::operator()	(	const Math::Vector3D &	pos,
		const Chem::AtomContainer &	atoms
	)

Member Data Documentation

DEF_PROBE_RADIUS

constexpr double CDPL::GRAIL::BuriednessScore::DEF_PROBE_RADIUS = 8.0

staticconstexpr

DEF_MIN_VDW_SURFACE_DISTANCE

constexpr double CDPL::GRAIL::BuriednessScore::DEF_MIN_VDW_SURFACE_DISTANCE = 1.0

staticconstexpr

DEF_NUM_TEST_RAYS

constexpr std::size_t CDPL::GRAIL::BuriednessScore::DEF_NUM_TEST_RAYS = 200

staticconstexpr

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

• BuriednessScore.hpp