CDPL::MolProp::MHMOPiChargeCalculator Class Reference

Calculator that uses a Modified Hückel Molecular Orbital (MHMO) treatment to compute pi-electron densities, pi-charges, pi-bond orders and the total pi-electron energy of a molecular graph. More...

#include <MHMOPiChargeCalculator.hpp>

Public Types
typedef std::shared_ptr< MHMOPiChargeCalculator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MHMOPiChargeCalculator instances. More...

Public Member Functions
	MHMOPiChargeCalculator ()
	Constructs the MHMOPiChargeCalculator instance. More...
	MHMOPiChargeCalculator (const Chem::MolecularGraph &molgraph)
	Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for molgraph. More...
	MHMOPiChargeCalculator (const Chem::ElectronSystemList &pi_sys_list, const Chem::MolecularGraph &molgraph)
	Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for the given pi-electron systems of molgraph. More...
	MHMOPiChargeCalculator (const MHMOPiChargeCalculator &)=delete
	~MHMOPiChargeCalculator ()
	Destructor. More...
MHMOPiChargeCalculator &	operator= (const MHMOPiChargeCalculator &)=delete
void	localizedPiBonds (bool localized)
	Specifies whether the calculation shall use localized pi-bonds. More...
bool	localizedPiBonds () const
	Tells whether the calculation uses localized pi-bonds. More...
void	calculate (const Chem::MolecularGraph &molgraph)
	Performs the MHMO calculation for molgraph, perceiving the pi-electron systems on the fly. More...
void	calculate (const Chem::ElectronSystemList &pi_sys_list, const Chem::MolecularGraph &molgraph)
	Performs the MHMO calculation for the given pi-electron systems of molgraph. More...
double	getElectronDensity (std::size_t atom_idx) const
	Returns the calculated pi-electron density of the atom at index atom_idx. More...
double	getCharge (std::size_t atom_idx) const
	Returns the calculated pi-charge of the atom at index atom_idx. More...
double	getBondOrder (std::size_t bond_idx) const
	Returns the calculated pi-bond order of the bond at index bond_idx. More...
double	getEnergy () const
	Returns the total pi-electron energy of the molecular graph from the last calculation. More...

Detailed Description

Calculator that uses a Modified Hückel Molecular Orbital (MHMO) treatment to compute pi-electron densities, pi-charges, pi-bond orders and the total pi-electron energy of a molecular graph.

The calculator can either perceive the pi-electron systems of the molecular graph itself (via Chem::ElectronSystemList) or accept a pre-computed list of pi-systems. The MHMO parameter set follows the parameterization described in the PhD thesis of Thomas Kleinöder (Computer Chemistry Center, Univ. Erlangen-Nuremberg, 2005).

See also

[MHMO]

Member Typedef Documentation

SharedPointer

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

A reference-counted smart pointer [SHPTR] for dynamically allocated MHMOPiChargeCalculator instances.

Constructor & Destructor Documentation

MHMOPiChargeCalculator() [1/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator

(

)

Constructs the MHMOPiChargeCalculator instance.

MHMOPiChargeCalculator() [2/4]

CDPL::MolProp::MHMOPiChargeCalculator::MHMOPiChargeCalculator

(

const Chem::MolecularGraph &

molgraph

)

Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for molgraph.

The pi-electron systems are perceived from molgraph.

Parameters

molgraph

The molecular graph for which to perform the MHMO calculation.

MHMOPiChargeCalculator() [3/4]

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

Constructs the MHMOPiChargeCalculator instance and performs the MHMO calculation for the given pi-electron systems of molgraph.

Parameters

pi_sys_list	The list of pi-electron systems.
molgraph	The molecular graph.

MHMOPiChargeCalculator() [4/4]

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

delete

~MHMOPiChargeCalculator()

CDPL::MolProp::MHMOPiChargeCalculator::~MHMOPiChargeCalculator

(

)

Destructor.

Member Function Documentation

operator=()

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

delete

localizedPiBonds() [1/2]

void CDPL::MolProp::MHMOPiChargeCalculator::localizedPiBonds

(

bool

localized

)

Specifies whether the calculation shall use localized pi-bonds.

Parameters

localized

If true, conjugated pi-systems are treated as a set of localized pi-bonds.

localizedPiBonds() [2/2]

bool CDPL::MolProp::MHMOPiChargeCalculator::localizedPiBonds

(

)

const

Tells whether the calculation uses localized pi-bonds.

Returns

true if the calculation uses localized pi-bonds, and false otherwise.

calculate() [1/2]

void CDPL::MolProp::MHMOPiChargeCalculator::calculate

(

const Chem::MolecularGraph &

molgraph

)

Performs the MHMO calculation for molgraph, perceiving the pi-electron systems on the fly.

Parameters

molgraph

The molecular graph for which to perform the MHMO calculation.

calculate() [2/2]

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

Performs the MHMO calculation for the given pi-electron systems of molgraph.

Parameters

pi_sys_list	The list of pi-electron systems.
molgraph	The molecular graph.

getElectronDensity()

double CDPL::MolProp::MHMOPiChargeCalculator::getElectronDensity

(

std::size_t

atom_idx

)

const

Returns the calculated pi-electron density of the atom at index atom_idx.

Parameters

atom_idx

The zero-based atom index.

Returns

The calculated pi-electron density.

Exceptions

Base::IndexError

if atom_idx is out of bounds.

getCharge()

double CDPL::MolProp::MHMOPiChargeCalculator::getCharge

(

std::size_t

atom_idx

)

const

Returns the calculated pi-charge of the atom at index atom_idx.

Parameters

atom_idx

The zero-based atom index.

Returns

The calculated pi-charge.

Exceptions

Base::IndexError

if atom_idx is out of bounds.

getBondOrder()

double CDPL::MolProp::MHMOPiChargeCalculator::getBondOrder

(

std::size_t

bond_idx

)

const

Returns the calculated pi-bond order of the bond at index bond_idx.

Parameters

bond_idx

The zero-based bond index.

Returns

The calculated pi-bond order.

Exceptions

Base::IndexError

if bond_idx is out of bounds.

getEnergy()

double CDPL::MolProp::MHMOPiChargeCalculator::getEnergy

(

)

const

Returns the total pi-electron energy of the molecular graph from the last calculation.

Returns

The total pi-electron energy.

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

• MHMOPiChargeCalculator.hpp