CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry:

Public Member Functions
None	__init__ ()
	Initializes the Entry instance.
None	__init__ (Entry entry)
	Initializes a copy of the Entry instance entry. More...
None	__init__ (int atom_type, float atom_pol, float eff_el_num, float fact_a, float fact_g, HDonorAcceptorType don_acc_type)
	Initializes the Entry instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
Entry	assign (Entry entry)
	Replaces the current state of self with a copy of the state of the Entry instance entry. More...
int	getAtomType ()
float	getAtomicPolarizability ()
	Returns the atomic polarizability parameter. More...
float	getEffectiveElectronNumber ()
	Returns the Slater-Kirkwood effective number of valence electrons parameter. More...
float	getFactorA ()
	Returns the scaling factor A parameter. More...
float	getFactorG ()
	Returns the scaling factor G parameter. More...
HDonorAcceptorType	getHDonorAcceptorType ()
bool	__nonzero__ ()
bool	__bool__ ()

Properties
	objectID = property(getObjectID)
	atomType = property(getAtomType)
	atomicPolarizability = property(getAtomicPolarizability)
	effElectronNumber = property(getEffectiveElectronNumber)
	factorA = property(getFactorA)
	factorG = property(getFactorG)
	hDonorAcceptorType = property(getHDonorAcceptorType)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__init__

(

Entry

entry

)

Initializes a copy of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__init__	(	int	atom_type,
		float	atom_pol,
		float	eff_el_num,
		float	fact_a,
		float	fact_g,
		HDonorAcceptorType	don_acc_type
	)

Initializes the Entry instance.

Parameters

atom_type
atom_pol
eff_el_num
fact_a
fact_g
don_acc_type

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getObjectID

(

)

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

Different Python Entry 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 Entry 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.

assign()

Entry CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.assign

(

Entry

entry

)

Replaces the current state of self with a copy of the state of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

Returns

self

getAtomType()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getAtomType

(

)

Returns

getAtomicPolarizability()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getAtomicPolarizability

(

)

Returns the atomic polarizability parameter.

Returns

The atomic polarizability.

getEffectiveElectronNumber()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getEffectiveElectronNumber

(

)

Returns the Slater-Kirkwood effective number of valence electrons parameter.

Returns

The Slater-Kirkwood effective number of valence electrons.

getFactorA()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getFactorA

(

)

Returns the scaling factor A parameter.

Returns

The scaling factor A.

getFactorG()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getFactorG

(

)

Returns the scaling factor G parameter.

Returns

The scaling factor G

getHDonorAcceptorType()

HDonorAcceptorType CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getHDonorAcceptorType

(

)

Returns

__nonzero__()

bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__nonzero__

(

)

Returns

__bool__()

bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__bool__

(

)

Returns