Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
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
entryThe 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
entryThe 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