RDFCodeCalculator implementation for the calculation of atom-centered radial distribution function (RDF) codes of chemical structures. More...

#include <AtomRDFCodeCalculator.hpp>

Inheritance diagram for CDPL::Descr::AtomRDFCodeCalculator:

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

	AtomRDFCodeCalculator (const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
	Constructs the `AtomRDFCodeCalculator` instance and calculates the RDF code of the atoms provided by cntnr. More...

void	calculate (const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
	Calculates the RDF code of the atoms provided by cntnr. More...

Public Member Functions inherited from CDPL::Descr::RDFCodeCalculator< Chem::Atom >
	RDFCodeCalculator ()
	Constructs the `RDFCodeCalculator` instance. More...

void	setSmoothingFactor (double factor)
	Allows to specify the smoothing factor used in the calculation of entity pair RDF contributions. More...

double	getSmoothingFactor () const
	Returns the smoothing factor used in the calculation of entity pair RDF contributions. More...

void	setScalingFactor (double factor)
	Allows to specify the scaling factor for the RDF code elements. More...

double	getScalingFactor () const
	Returns the scaling factor applied to the RDF code elements. More...

void	setStartRadius (double start_radius)
	Sets the starting value of the radius. More...

double	getStartRadius () const
	Returns the starting value of the radius. More...

void	setRadiusIncrement (double radius_inc)
	Sets the radius step size between successive RDF code elements. More...

double	getRadiusIncrement () const
	Returns the radius step size between successive RDF code elements. More...

void	setNumSteps (std::size_t num_steps)
	Sets the number of desired radius incrementation steps. More...

std::size_t	getNumSteps () const
	Returns the number of performed radius incrementation steps. More...

void	setEntityPairWeightFunction (const EntityPairWeightFunction &func)
	Allows to specify a custom entity pair weight function. More...

void	setEntity3DCoordinatesFunction (const Entity3DCoordinatesFunction &func)
	Allows to specify the entity 3D coordinates function. More...

void	enableDistanceToIntervalCenterRounding (bool enable)
	Allows to specify whether entity pair distances should be rounded to the nearest radius interval center. More...

bool	distanceToIntervalsCenterRoundingEnabled () const
	Tells whether entity pair distances get rounded to the nearest radius interval centers. More...

void	calculate (Iter beg, Iter end, Vec &rdf_code)
	Calculates the RDF code of an entity sequence. More...

Additional Inherited Members
Public Types inherited from CDPL::Descr::RDFCodeCalculator< Chem::Atom >
typedef Chem::Atom	EntityType

typedef std::function< double(const EntityType &, const EntityType &)>	EntityPairWeightFunction
	Type of the generic functor class used to store a user-defined entity pair weight function. More...

typedef std::function< const Math::Vector3D &(const EntityType &)>	Entity3DCoordinatesFunction
	Type of the generic functor class used to store a user-defined entity 3D coordinates function. More...

Detailed Description

RDFCodeCalculator implementation for the calculation of atom-centered radial distribution function (RDF) codes of chemical structures.

AtomRDFCodeCalculator is a specialization of RDFCodeCalculator for entities of type Chem::Atom. The atom 3D coordinates accessor function is preset to Chem::get3DCoordinates() and the entity-pair weight function as well as any other RDF calculation parameters can be configured via the inherited setter methods of the base class.

See also: [CITB, HBMD]

Constructor & Destructor Documentation

◆ AtomRDFCodeCalculator() [1/2]

CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator ( )

Constructs the AtomRDFCodeCalculator instance.

◆ AtomRDFCodeCalculator() [2/2]

CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	rdf_code
	)

Constructs the AtomRDFCodeCalculator instance and calculates the RDF code of the atoms provided by cntnr.

The calculated RDF code is stored in the vector rdf_code.

Parameters

cntnr	The container with the atoms for which to calculate the RDF code.
rdf_code	The vector where to store the calculated RDF code.

Member Function Documentation

◆ calculate()

void CDPL::Descr::AtomRDFCodeCalculator::calculate	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	rdf_code
	)

Calculates the RDF code of the atoms provided by cntnr.