Chemical Data Processing Library C++ API - Version 1.1.1
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CDPL::MolProp::PEOESigmaChargeCalculator Class Reference

PEOESigmaChargeCalculator. More...

#include <PEOESigmaChargeCalculator.hpp>

Public Types

typedef std::shared_ptr< PEOESigmaChargeCalculatorSharedPointer
 

Public Member Functions

 PEOESigmaChargeCalculator ()
 Constructs the PEOESigmaChargeCalculator instance. More...
 
 PEOESigmaChargeCalculator (const Chem::MolecularGraph &molgraph)
 Constructs the PEOESigmaChargeCalculator instance and calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method. More...
 
void setNumIterations (std::size_t num_iter)
 Allows to specify the number of charge shifting iterations that have to be performed. More...
 
std::size_t getNumIterations () const
 Returns the number of performed charge shifting iterations. More...
 
void setDampingFactor (double factor)
 Allows to specify the applied damping factor. More...
 
double getDampingFactor () const
 Returns the applied damping factor. More...
 
void calculate (const Chem::MolecularGraph &molgraph)
 Calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method. More...
 
double getCharge (std::size_t idx) const
 Returns the calculated sigma charge of the atom with index idx. More...
 
double getElectronegativity (std::size_t idx) const
 Returns the calculated sigma electronegativity of the atom with index idx. More...
 

Static Public Attributes

static constexpr std::size_t DEF_NUM_ITERATIONS = 20
 
static constexpr double DEF_DAMPING_FACTOR = 0.48
 

Friends

class MHMOPiChargeCalculator
 

Detailed Description

PEOESigmaChargeCalculator.

See also
[PEOE]

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ PEOESigmaChargeCalculator() [1/2]

CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator ( )

Constructs the PEOESigmaChargeCalculator instance.

◆ PEOESigmaChargeCalculator() [2/2]

CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator ( const Chem::MolecularGraph molgraph)

Constructs the PEOESigmaChargeCalculator instance and calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.

Parameters
molgraphThe molecular graph for which to perform the calculations.

Member Function Documentation

◆ setNumIterations()

void CDPL::MolProp::PEOESigmaChargeCalculator::setNumIterations ( std::size_t  num_iter)

Allows to specify the number of charge shifting iterations that have to be performed.

Parameters
num_iterThe number of iterations to perform.
Note
By default, PEOESigmaChargeCalculator::DEF_NUM_ITERATIONS iterations are performed.

◆ getNumIterations()

std::size_t CDPL::MolProp::PEOESigmaChargeCalculator::getNumIterations ( ) const

Returns the number of performed charge shifting iterations.

Returns
The number of performed iterations.

◆ setDampingFactor()

void CDPL::MolProp::PEOESigmaChargeCalculator::setDampingFactor ( double  factor)

Allows to specify the applied damping factor.

Parameters
factorThe damping factor to apply.
Note
The default damping factor is specified by the constant PEOESigmaChargeCalculator::DEF_DAMPING_FACTOR.

◆ getDampingFactor()

double CDPL::MolProp::PEOESigmaChargeCalculator::getDampingFactor ( ) const

Returns the applied damping factor.

Returns
The applied damping factor.

◆ calculate()

void CDPL::MolProp::PEOESigmaChargeCalculator::calculate ( const Chem::MolecularGraph molgraph)

Calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.

Parameters
molgraphThe molecular graph for which to perform the calculations.

◆ getCharge()

double CDPL::MolProp::PEOESigmaChargeCalculator::getCharge ( std::size_t  idx) const

Returns the calculated sigma charge of the atom with index idx.

Parameters
idxThe index of the atom for which to return the charge.
Exceptions
Base::IndexErrorIf idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed.

◆ getElectronegativity()

double CDPL::MolProp::PEOESigmaChargeCalculator::getElectronegativity ( std::size_t  idx) const

Returns the calculated sigma electronegativity of the atom with index idx.

Parameters
idxThe index of the atom for which to return the electronegativity.
Exceptions
Base::IndexErrorIf idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed.

Friends And Related Function Documentation

◆ MHMOPiChargeCalculator

friend class MHMOPiChargeCalculator
friend

Member Data Documentation

◆ DEF_NUM_ITERATIONS

constexpr std::size_t CDPL::MolProp::PEOESigmaChargeCalculator::DEF_NUM_ITERATIONS = 20
staticconstexpr

◆ DEF_DAMPING_FACTOR

constexpr double CDPL::MolProp::PEOESigmaChargeCalculator::DEF_DAMPING_FACTOR = 0.48
staticconstexpr

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