Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Descr::BurdenMatrixGenerator Class Reference

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

BurdenMatrixGenerator.

See also
[BURMA]

Member Typedef Documentation

◆ 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() [1/2]

CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator ( )

Constructs the BurdenMatrixGenerator instance.

◆ BurdenMatrixGenerator() [2/2]

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

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

Parameters
molgraphThe molecular graph for which to generate the Burden matrix.
mtxThe generated Burden matrix of the specified molecular graph.

Member Function Documentation

◆ 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
funcA 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
molgraphThe molecular graph for which to generate the Burden matrix.
mtxThe generated Burden matrix of the specified molecular graph.

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