#include <MHMOPiChargeCalculator.hpp>

Public Types
typedef std::shared_ptr< MHMOPiChargeCalculator >	SharedPointer

Public Member Functions
	MHMOPiChargeCalculator ()

	~MHMOPiChargeCalculator ()

	MHMOPiChargeCalculator (const Chem::MolecularGraph &molgraph)

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

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() [1/3]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator ( )

◆ ~MHMOPiChargeCalculator()

CDPL::MolProp::MHMOPiChargeCalculator::~MHMOPiChargeCalculator ( )

◆ MHMOPiChargeCalculator() [2/3]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator ( const Chem::MolecularGraph & molgraph )

◆ MHMOPiChargeCalculator() [3/3]

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

Member Function Documentation

◆ 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

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

MHMOPiChargeCalculator.hpp

Public Types

Public Member Functions