Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Static Public Attributes | Properties | List of all members
CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer:

Public Member Functions

None __init__ ()
 Initializes the MMFF94ElectrostaticInteractionParameterizer instance.
 
None __init__ (MMFF94ElectrostaticInteractionParameterizer parameterizer)
 Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More...
 
None __init__ (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict)
 Initializes the MMFF94ElectrostaticInteractionParameterizer instance. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
None setFilterFunction (InteractionFilterFunction2 func)
 
None setAtomChargeFunction (MMFF94AtomChargeFunction func)
 
None setTopologicalDistanceFunction (TopologicalAtomDistanceFunction func)
 
None setDielectricConstant (float de_const)
 
None setDistanceExponent (float dist_expo)
 
MMFF94ElectrostaticInteractionParameterizer assign (MMFF94ElectrostaticInteractionParameterizer parameterizer)
 Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More...
 
None parameterize (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict)
 

Static Public Attributes

float DEF_DISTANCE_EXPONENT = 1.0
 
float DEF_DIELECTRIC_CONSTANT = 1.0
 
float DIELECTRIC_CONSTANT_WATER = 80.0
 

Properties

 objectID = property(getObjectID)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__ ( MMFF94ElectrostaticInteractionParameterizer  parameterizer)

Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.

Parameters
parameterizerThe MMFF94ElectrostaticInteractionParameterizer instance to copy.

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__ ( Chem.MolecularGraph  molgraph,
MMFF94ElectrostaticInteractionList  ia_list,
bool  strict 
)

Initializes the MMFF94ElectrostaticInteractionParameterizer instance.

Parameters
molgraph
ia_list
strict

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.getObjectID ( )

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

Different Python MMFF94ElectrostaticInteractionParameterizer 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 MMFF94ElectrostaticInteractionParameterizer 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.

◆ setFilterFunction()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setFilterFunction ( InteractionFilterFunction2  func)
Parameters
func

◆ setAtomChargeFunction()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setAtomChargeFunction ( MMFF94AtomChargeFunction  func)
Parameters
func

◆ setTopologicalDistanceFunction()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setTopologicalDistanceFunction ( TopologicalAtomDistanceFunction  func)
Parameters
func

◆ setDielectricConstant()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDielectricConstant ( float  de_const)
Parameters
de_const

◆ setDistanceExponent()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDistanceExponent ( float  dist_expo)
Parameters
dist_expo

◆ assign()

MMFF94ElectrostaticInteractionParameterizer CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.assign ( MMFF94ElectrostaticInteractionParameterizer  parameterizer)

Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.

Parameters
parameterizerThe MMFF94ElectrostaticInteractionParameterizer instance to copy.
Returns
self

◆ parameterize()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.parameterize ( Chem.MolecularGraph  molgraph,
MMFF94ElectrostaticInteractionList  ia_list,
bool  strict 
)
Parameters
molgraph
ia_list
strict