CDPL::MolProp::PEOESigmaChargeCalculator Class Reference

PEOESigmaChargeCalculator. More...

#include <PEOESigmaChargeCalculator.hpp>

Public Types
typedef std::shared_ptr< PEOESigmaChargeCalculator >	SharedPointer

Public Member Functions
	PEOESigmaChargeCalculator ()
	Constructs the PEOESigmaChargeCalculator instance. More...
	PEOESigmaChargeCalculator (const PEOESigmaChargeCalculator &)=delete
	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...
PEOESigmaChargeCalculator &	operator= (const PEOESigmaChargeCalculator &)=delete
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

typedef std::shared_ptr<PEOESigmaChargeCalculator> CDPL::MolProp::PEOESigmaChargeCalculator::SharedPointer

Constructor & Destructor Documentation

PEOESigmaChargeCalculator() [1/3]

CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator

(

)

Constructs the PEOESigmaChargeCalculator instance.

PEOESigmaChargeCalculator() [2/3]

CDPL::MolProp::PEOESigmaChargeCalculator::PEOESigmaChargeCalculator ( const PEOESigmaChargeCalculator &  )

delete

PEOESigmaChargeCalculator() [3/3]

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

molgraph

The molecular graph for which to perform the calculations.

Member Function Documentation

operator=()

PEOESigmaChargeCalculator& CDPL::MolProp::PEOESigmaChargeCalculator::operator= ( const PEOESigmaChargeCalculator &  )

delete

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_iter

The 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

factor

The 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

molgraph

The 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

idx	The index of the atom for which to return the charge.

Exceptions

Base::IndexError

If 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

idx	The index of the atom for which to return the electronegativity.

Exceptions

Base::IndexError

If 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

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

• PEOESigmaChargeCalculator.hpp