CDPL::Descr::AutoCorrelation2DVectorCalculator Class Reference

AutoCorrelation2DVectorCalculator. More...

#include <AutoCorrelation2DVectorCalculator.hpp>

Public Types
typedef std::function< double(const Chem::Atom &, const Chem::Atom &)>	AtomPairWeightFunction
	Type of the generic functor class used to store user-defined atom pair weight functions. More...

Public Member Functions
	AutoCorrelation2DVectorCalculator ()
	Constructs the AutoCorrelation2DVectorCalculator instance. More...
	AutoCorrelation2DVectorCalculator (const Chem::MolecularGraph &molgraph, Math::DVector &corr_vec)
	Constructs the AutoCorrelation2DVectorCalculator instance and calculates the autocorrelation vector of the molecular graph molgraph. More...
void	setMaxDistance (std::size_t max_dist)
	Allows to specify that maximum bond path length to consider. More...
std::size_t	getMaxDistance () const
	Returns the maximum considered bond path length. More...
void	setAtomPairWeightFunction (const AtomPairWeightFunction &func)
	Allows to specify a custom atom pair weight function. More...
void	calculate (const Chem::MolecularGraph &molgraph, Math::DVector &corr_vec)
	Calculates the topological autocorrelation vector of the molecular graph molgraph. More...

Detailed Description

AutoCorrelation2DVectorCalculator.

See also

[AUCOR, HBMD]

Member Typedef Documentation

AtomPairWeightFunction

typedef std::function<double(const Chem::Atom&, const Chem::Atom&)> CDPL::Descr::AutoCorrelation2DVectorCalculator::AtomPairWeightFunction

Type of the generic functor class used to store user-defined atom pair weight functions.

The provided atom pair weight function (or function object) is required to take the two atoms (as a const reference to Chem::Atom) as its arguments and return the weight of the atom pair as a floating-point value of type double (see [FUNWRP]).

Constructor & Destructor Documentation

AutoCorrelation2DVectorCalculator() [1/2]

CDPL::Descr::AutoCorrelation2DVectorCalculator::AutoCorrelation2DVectorCalculator

(

)

Constructs the AutoCorrelation2DVectorCalculator instance.

AutoCorrelation2DVectorCalculator() [2/2]

CDPL::Descr::AutoCorrelation2DVectorCalculator::AutoCorrelation2DVectorCalculator	(	const Chem::MolecularGraph &	molgraph,
		Math::DVector &	corr_vec
	)

Constructs the AutoCorrelation2DVectorCalculator instance and calculates the autocorrelation vector of the molecular graph molgraph.

The calculated autocorrelation vector can be retrieved by a call to getResult().

Parameters

molgraph	The molecular graph for which to calculate the autocorrelation vector.
corr_vec	The calculated autocorrelation vector.

Member Function Documentation

setMaxDistance()

void CDPL::Descr::AutoCorrelation2DVectorCalculator::setMaxDistance

(

std::size_t

max_dist

)

Allows to specify that maximum bond path length to consider.

Parameters

max_dist

The maximum considered bond path length.

Note

The default value is 0 which signals no path length limit.

getMaxDistance()

std::size_t CDPL::Descr::AutoCorrelation2DVectorCalculator::getMaxDistance

(

)

const

Returns the maximum considered bond path length.

Returns

The maximum considered bond path length.

setAtomPairWeightFunction()

void CDPL::Descr::AutoCorrelation2DVectorCalculator::setAtomPairWeightFunction

(

const AtomPairWeightFunction &

func

)

Allows to specify a custom atom pair weight function.

Parameters

func	An AutoCorrelation2DVectorCalculator::AtomPairWeightFunction instance that wraps the target function.

Note

The default atom pair weight function returns the product of the atom types (see namespace Chem::AtomType).

calculate()

void CDPL::Descr::AutoCorrelation2DVectorCalculator::calculate	(	const Chem::MolecularGraph &	molgraph,
		Math::DVector &	corr_vec
	)

Calculates the topological autocorrelation vector of the molecular graph molgraph.

The elements of the calculated vector provide the sum of the weights of all atom pairs with a topological distance equal to the element index. The size of the vector is limited by the topological diameter of the molecular graph or the specified maximum considered bond path length (

See also

setMaxDistance()).

Parameters

molgraph	The molecular graph for which to calculate the autocorrelation vector.
corr_vec	The calculated autocorrelation vector.

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

• AutoCorrelation2DVectorCalculator.hpp