Inheritance diagram for CDPL::Descr::AtomAutoCorrelation3DVectorCalculator:

Public Member Functions
	AtomAutoCorrelation3DVectorCalculator ()
	Constructs the `AtomAutoCorrelation3DVectorCalculator` instance. More...

	AtomAutoCorrelation3DVectorCalculator (const Chem::AtomContainer &cntnr, Math::DVector &vec)

void	calculate (const Chem::AtomContainer &cntnr, Math::DVector &vec)

Public Member Functions inherited from CDPL::Descr::AutoCorrelation3DVectorCalculator< Chem::Atom >
	AutoCorrelation3DVectorCalculator ()
	Constructs the `AutoCorrelation3DVectorCalculator` instance. 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 autocorrelation vector elements. More...

double	getRadiusIncrement () const
	Returns the radius step size between successive autocorrelation vector 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	calculate (Iter beg, Iter end, Vec &vec)
	Calculates the RDF code of an entity sequence. More...

Additional Inherited Members
Public Types inherited from CDPL::Descr::AutoCorrelation3DVectorCalculator< 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

Constructor & Destructor Documentation

CDPL::Descr::AtomAutoCorrelation3DVectorCalculator::AtomAutoCorrelation3DVectorCalculator ( )

Constructs the AtomAutoCorrelation3DVectorCalculator instance.

CDPL::Descr::AtomAutoCorrelation3DVectorCalculator::AtomAutoCorrelation3DVectorCalculator	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	vec
	)

void CDPL::Descr::AtomAutoCorrelation3DVectorCalculator::calculate	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	vec
	)

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