CDPL::GRAIL::BuriednessGridCalculator Class Reference

Calculator that fills a spatial grid with per-cell buriedness scores derived from GRAIL::BuriednessScore. More...

#include <BuriednessGridCalculator.hpp>

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

Public Member Functions
	BuriednessGridCalculator ()
	Constructs the BuriednessGridCalculator instance. More...
	BuriednessGridCalculator (const BuriednessGridCalculator &calc)
	Constructs a copy of the BuriednessGridCalculator instance calc. More...
void	setProbeRadius (double radius)
	Sets the probe sphere radius used by the underlying GRAIL::BuriednessScore. More...
double	getProbeRadius () const
	Returns the currently configured probe sphere radius. More...
void	setMinVdWSurfaceDistance (double dist)
	Sets the minimum required distance between a ray and the Van der Waals surface of an atom. More...
double	getMinVdWSurfaceDistance () const
	Returns the currently configured minimum distance to the Van der Waals surface of an atom. More...
void	setNumTestRays (std::size_t num_rays)
	Sets the number of test rays cast from each grid cell. More...
std::size_t	getNumTestRays () const
	Returns the currently configured number of test rays. 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 buriedness value at each cell of grid for the given atoms. More...
BuriednessGridCalculator &	operator= (const BuriednessGridCalculator &calc)
	Copy assignment operator. More...

Detailed Description

Calculator that fills a spatial grid with per-cell buriedness scores derived from GRAIL::BuriednessScore.

For each grid cell, the buriedness score with respect to the surrounding atoms is computed and stored. The configurable parameters (probe radius, minimum Van der Waals surface distance, number of test rays) are forwarded to the underlying BuriednessScore instance.

Member Typedef Documentation

SharedPointer

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

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

Constructor & Destructor Documentation

BuriednessGridCalculator() [1/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator

(

)

Constructs the BuriednessGridCalculator instance.

BuriednessGridCalculator() [2/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator

(

const BuriednessGridCalculator &

calc

)

Constructs a copy of the BuriednessGridCalculator instance calc.

Parameters

calc	The BuriednessGridCalculator to copy.

Member Function Documentation

setProbeRadius()

void CDPL::GRAIL::BuriednessGridCalculator::setProbeRadius

(

double

radius

)

Sets the probe sphere radius used by the underlying GRAIL::BuriednessScore.

Parameters

radius

The probe sphere radius.

getProbeRadius()

double CDPL::GRAIL::BuriednessGridCalculator::getProbeRadius

(

)

const

Returns the currently configured probe sphere radius.

Returns

The configured probe sphere radius.

setMinVdWSurfaceDistance()

void CDPL::GRAIL::BuriednessGridCalculator::setMinVdWSurfaceDistance

(

double

dist

)

Sets the minimum required distance between a ray and the Van der Waals surface of an atom.

Parameters

dist	The minimum distance to the Van der Waals surface.

getMinVdWSurfaceDistance()

double CDPL::GRAIL::BuriednessGridCalculator::getMinVdWSurfaceDistance

(

)

const

Returns the currently configured minimum distance to the Van der Waals surface of an atom.

Returns

The configured minimum distance to the Van der Waals surface.

setNumTestRays()

void CDPL::GRAIL::BuriednessGridCalculator::setNumTestRays

(

std::size_t

num_rays

)

Sets the number of test rays cast from each grid cell.

Parameters

num_rays

The number of test rays.

getNumTestRays()

std::size_t CDPL::GRAIL::BuriednessGridCalculator::getNumTestRays

(

)

const

Returns the currently configured number of test rays.

Returns

The configured number of test rays.

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

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

Returns

The configured atom 3D-coordinates function.

calculate()

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

Calculates the buriedness value at each cell of grid for the given atoms.

Parameters

atoms	The atoms used as the environment for the buriedness calculation.
grid	The output grid populated with per-cell buriedness scores.

operator=()

BuriednessGridCalculator& CDPL::GRAIL::BuriednessGridCalculator::operator=

(

const BuriednessGridCalculator &

calc

)

Copy assignment operator.

Parameters

calc	The other BuriednessGridCalculator instance.

Returns

A reference to itself.

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

• BuriednessGridCalculator.hpp