CDPL::Descr::BurdenMatrixGenerator Class Reference

Calculation of the Burden matrix of a molecular graph. More...

#include <BurdenMatrixGenerator.hpp>

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

Public Member Functions
	BurdenMatrixGenerator ()
	Constructs the BurdenMatrixGenerator instance. More...
	BurdenMatrixGenerator (const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
	Constructs the BurdenMatrixGenerator instance and generates the Burden matrix of the molecular graph molgraph. More...
	BurdenMatrixGenerator (const BurdenMatrixGenerator &)=delete
BurdenMatrixGenerator &	operator= (const BurdenMatrixGenerator &)=delete
void	setAtomWeightFunction (const AtomWeightFunction &func)
	Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix. More...
void	generate (const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
	Generates the Burden matrix of the molecular graph molgraph. More...

Detailed Description

Calculation of the Burden matrix of a molecular graph.

The Burden matrix is a square matrix of dimension N × N, where N is the number of atoms of the molecular graph. The diagonal elements default to the atom type but can be replaced via a user-supplied atom weight function (see setAtomWeightFunction()). The off-diagonal elements encode the bond orders of the connecting bonds.

See also

[BURMA]

Member Typedef Documentation

AtomWeightFunction

typedef std::function<double(const Chem::Atom&)> CDPL::Descr::BurdenMatrixGenerator::AtomWeightFunction

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

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

Constructor & Destructor Documentation

BurdenMatrixGenerator() [1/3]

CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator

(

)

Constructs the BurdenMatrixGenerator instance.

BurdenMatrixGenerator() [2/3]

CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator	(	const Chem::MolecularGraph &	molgraph,
		Math::DMatrix &	mtx
	)

Constructs the BurdenMatrixGenerator instance and generates the Burden matrix of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the Burden matrix.
mtx	The generated Burden matrix of the specified molecular graph.

BurdenMatrixGenerator() [3/3]

CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator ( const BurdenMatrixGenerator &  )

delete

Member Function Documentation

operator=()

BurdenMatrixGenerator& CDPL::Descr::BurdenMatrixGenerator::operator= ( const BurdenMatrixGenerator &  )

delete

setAtomWeightFunction()

void CDPL::Descr::BurdenMatrixGenerator::setAtomWeightFunction

(

const AtomWeightFunction &

func

)

Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix.

Parameters

func	A BurdenMatrixGenerator::AtomWeightFunction instance that wraps the target function.

Note

By default, the diagonal elements of the Burden matrix are atom types (see namespace Chem::AtomType).

generate()

void CDPL::Descr::BurdenMatrixGenerator::generate	(	const Chem::MolecularGraph &	molgraph,
		Math::DMatrix &	mtx
	)

Generates the Burden matrix of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the Burden matrix.
mtx	The generated Burden matrix of the specified molecular graph.

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

• BurdenMatrixGenerator.hpp