CDPL::MolProp::MHMOPiChargeCalculator Class Reference

MHMOPiChargeCalculator. More...

#include <MHMOPiChargeCalculator.hpp>

Public Types
typedef std::shared_ptr< MHMOPiChargeCalculator >	SharedPointer

Public Member Functions
	MHMOPiChargeCalculator ()
	MHMOPiChargeCalculator (const Chem::MolecularGraph &molgraph)
	MHMOPiChargeCalculator (const Chem::ElectronSystemList &pi_sys_list, const Chem::MolecularGraph &molgraph)
	MHMOPiChargeCalculator (const MHMOPiChargeCalculator &)=delete
	~MHMOPiChargeCalculator ()
MHMOPiChargeCalculator &	operator= (const MHMOPiChargeCalculator &)=delete
void	localizedPiBonds (bool localized)
bool	localizedPiBonds () const
void	calculate (const Chem::MolecularGraph &molgraph)
void	calculate (const Chem::ElectronSystemList &pi_sys_list, const Chem::MolecularGraph &molgraph)
double	getElectronDensity (std::size_t atom_idx) const
double	getCharge (std::size_t atom_idx) const
double	getBondOrder (std::size_t bond_idx) const
double	getEnergy () const

Detailed Description

MHMOPiChargeCalculator.

See also

[MHMO]

Member Typedef Documentation

SharedPointer

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

Constructor & Destructor Documentation

MHMOPiChargeCalculator() [1/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator

(

)

MHMOPiChargeCalculator() [2/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator

(

const Chem::MolecularGraph &

molgraph

)

MHMOPiChargeCalculator() [3/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator	(	const Chem::ElectronSystemList &	pi_sys_list,
		const Chem::MolecularGraph &	molgraph
	)

MHMOPiChargeCalculator() [4/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator ( const MHMOPiChargeCalculator &  )

delete

~MHMOPiChargeCalculator()

CDPL::MolProp::MHMOPiChargeCalculator::~MHMOPiChargeCalculator

(

)

Member Function Documentation

operator=()

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

delete

localizedPiBonds() [1/2]

void CDPL::MolProp::MHMOPiChargeCalculator::localizedPiBonds

(

bool

localized

)

localizedPiBonds() [2/2]

bool CDPL::MolProp::MHMOPiChargeCalculator::localizedPiBonds

(

)

const

calculate() [1/2]

void CDPL::MolProp::MHMOPiChargeCalculator::calculate

(

const Chem::MolecularGraph &

molgraph

)

calculate() [2/2]

void CDPL::MolProp::MHMOPiChargeCalculator::calculate	(	const Chem::ElectronSystemList &	pi_sys_list,
		const Chem::MolecularGraph &	molgraph
	)

getElectronDensity()

double CDPL::MolProp::MHMOPiChargeCalculator::getElectronDensity

(

std::size_t

atom_idx

)

const

getCharge()

double CDPL::MolProp::MHMOPiChargeCalculator::getCharge

(

std::size_t

atom_idx

)

const

getBondOrder()

double CDPL::MolProp::MHMOPiChargeCalculator::getBondOrder

(

std::size_t

bond_idx

)

const

getEnergy()

double CDPL::MolProp::MHMOPiChargeCalculator::getEnergy

(

)

const

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

• MHMOPiChargeCalculator.hpp