CDPL.MolProp.MHMOPiChargeCalculator Class Reference

MHMOPiChargeCalculator. More...

Inheritance diagram for CDPL.MolProp.MHMOPiChargeCalculator:

Public Member Functions
None	__init__ ()
	Initializes the MHMOPiChargeCalculator instance.
None	__init__ (Chem.MolecularGraph molgraph)
	Initializes the MHMOPiChargeCalculator instance. More...
None	__init__ (Chem.ElectronSystemList pi_sys_list, Chem.MolecularGraph molgraph)
	Initializes the MHMOPiChargeCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	localizedPiBonds (bool localized)
bool	localizedPiBonds ()
None	calculate (Chem.MolecularGraph molgraph)
None	calculate (Chem.ElectronSystemList pi_sys_list, Chem.MolecularGraph molgraph)
float	getElectronDensity (int atom_idx)
float	getCharge (int atom_idx)
float	getBondOrder (int bond_idx)
float	getEnergy ()

Properties
	objectID = property(getObjectID)
	locPiBonds = property(localizedPiBonds, localizedPiBonds)
	energy = property(getEnergy)

Detailed Description

MHMOPiChargeCalculator.

See also

[MHMO]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.MolProp.MHMOPiChargeCalculator.__init__

(

Chem.MolecularGraph

molgraph

)

Initializes the MHMOPiChargeCalculator instance.

Parameters

molgraph

__init__() [2/2]

None CDPL.MolProp.MHMOPiChargeCalculator.__init__	(	Chem.ElectronSystemList	pi_sys_list,
		Chem.MolecularGraph	molgraph
	)

Initializes the MHMOPiChargeCalculator instance.

Parameters

pi_sys_list
molgraph

Member Function Documentation

getObjectID()

int CDPL.MolProp.MHMOPiChargeCalculator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MHMOPiChargeCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MHMOPiChargeCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

localizedPiBonds() [1/2]

None CDPL.MolProp.MHMOPiChargeCalculator.localizedPiBonds

(

bool

localized

)

Parameters

localized

localizedPiBonds() [2/2]

bool CDPL.MolProp.MHMOPiChargeCalculator.localizedPiBonds

(

)

Parameters

localized

Returns

calculate() [1/2]

None CDPL.MolProp.MHMOPiChargeCalculator.calculate

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

calculate() [2/2]

None CDPL.MolProp.MHMOPiChargeCalculator.calculate	(	Chem.ElectronSystemList	pi_sys_list,
		Chem.MolecularGraph	molgraph
	)

Parameters

pi_sys_list
molgraph

getElectronDensity()

float CDPL.MolProp.MHMOPiChargeCalculator.getElectronDensity

(

int

atom_idx

)

Parameters

atom_idx

Returns

getCharge()

float CDPL.MolProp.MHMOPiChargeCalculator.getCharge

(

int

atom_idx

)

Parameters

atom_idx

Returns

getBondOrder()

float CDPL.MolProp.MHMOPiChargeCalculator.getBondOrder

(

int

bond_idx

)

Parameters

bond_idx

Returns

getEnergy()

float CDPL.MolProp.MHMOPiChargeCalculator.getEnergy

(

)

Returns