CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator Class Reference

MoleculeAutoCorr3DDescriptorCalculator. More...

#include <MoleculeAutoCorr3DDescriptorCalculator.hpp>

Public Types
typedef AutoCorr3DVectorCalculator::Entity3DCoordinatesFunction	Atom3DCoordinatesFunction
typedef std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int)>	AtomPairWeightFunction

Public Member Functions
	MoleculeAutoCorr3DDescriptorCalculator ()
	Constructs the MoleculeAutoCorr3DDescriptorCalculator instance. More...
	MoleculeAutoCorr3DDescriptorCalculator (const Chem::AtomContainer &cntnr, Math::DVector &descr)
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 descriptor vector elements. More...
double	getRadiusIncrement () const
	Returns the radius step size between successive AutoCorr3D 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	setAtom3DCoordinatesFunction (const Atom3DCoordinatesFunction &func)
	Allows to specify the atom coordinates function. More...
void	setAtomPairWeightFunction (const AtomPairWeightFunction &func)
	Allows to specify a custom atom pair weight function. More...
void	calculate (const Chem::AtomContainer &cntnr, Math::DVector &descr)

Detailed Description

MoleculeAutoCorr3DDescriptorCalculator.

Member Typedef Documentation

Atom3DCoordinatesFunction

typedef AutoCorr3DVectorCalculator::Entity3DCoordinatesFunction CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::Atom3DCoordinatesFunction

AtomPairWeightFunction

typedef std::function<double(const Chem::Atom&, const Chem::Atom&, unsigned int)> CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::AtomPairWeightFunction

Constructor & Destructor Documentation

MoleculeAutoCorr3DDescriptorCalculator() [1/2]

CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::MoleculeAutoCorr3DDescriptorCalculator

(

)

Constructs the MoleculeAutoCorr3DDescriptorCalculator instance.

MoleculeAutoCorr3DDescriptorCalculator() [2/2]

CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::MoleculeAutoCorr3DDescriptorCalculator	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	descr
	)

Member Function Documentation

setStartRadius()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setStartRadius

(

double

start_radius

)

Sets the starting value of the radius.

Parameters

start_radius

The starting value of the radius.

Note

The default starting radius is 0.0Å.

getStartRadius()

double CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getStartRadius

(

)

const

Returns the starting value of the radius.

Returns

The current radius starting value.

setRadiusIncrement()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setRadiusIncrement

(

double

radius_inc

)

Sets the radius step size between successive descriptor vector elements.

Parameters

radius_inc

The radius step size.

Note

The default radius step size is 0.1Å.

getRadiusIncrement()

double CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getRadiusIncrement

(

)

const

Returns the radius step size between successive AutoCorr3D code elements.

Returns

The applied radius step size.

setNumSteps()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setNumSteps

(

std::size_t

num_steps

)

Sets the number of desired radius incrementation steps.

The number of performed radius incrementation steps defines the size of the calculated descriptor vector which is equal to the number of steps.

Parameters

num_steps

The number of radius incrementation steps.

Note

The default number of steps is 99.

getNumSteps()

std::size_t CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getNumSteps

(

)

const

Returns the number of performed radius incrementation steps.

Returns

The number of performed radius incrementation steps.

setAtom3DCoordinatesFunction()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setAtom3DCoordinatesFunction

(

const Atom3DCoordinatesFunction &

func

)

Allows to specify the atom coordinates function.

Parameters

func	A Atom3DCoordinatesFunction instance that wraps the target function.

Note

The coordinates function must be specified before calling calculate(), otherwise a zero distance for each atom pair will be used for the calculation.

setAtomPairWeightFunction()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setAtomPairWeightFunction

(

const AtomPairWeightFunction &

func

)

Allows to specify a custom atom pair weight function.

Parameters

func	A AtomPairWeightFunction instance that wraps the target function.

calculate()

void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::calculate	(	const Chem::AtomContainer &	cntnr,
		Math::DVector &	descr
	)

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

• MoleculeAutoCorr3DDescriptorCalculator.hpp