Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94ElectrostaticInteraction Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94ElectrostaticInteraction:

Public Member Functions

None __init__ (MMFF94ElectrostaticInteraction iactn)
 Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn. More...
 
None __init__ (int atom1_idx, int atom2_idx, float atom1_chg, float atom2_chg, float scale_fact, float de_const, float dist_expo)
 Initializes the MMFF94ElectrostaticInteraction instance. More...
 
int getAtom1Index ()
 
int getAtom2Index ()
 
float getAtom1Charge ()
 
float getAtom2Charge ()
 
float getScalingFactor ()
 
float getDielectricConstant ()
 
float getDistanceExponent ()
 
MMFF94ElectrostaticInteraction assign (MMFF94ElectrostaticInteraction iactn)
 Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction instance iactn. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 

Properties

 objectID = property(getObjectID)
 
 atom1Index = property(getAtom1Index)
 
 atom2Index = property(getAtom2Index)
 
 atom1Charge = property(getAtom1Charge)
 
 atom2Charge = property(getAtom2Charge)
 
 scalingFactor = property(getScalingFactor)
 
 dielectricConstant = property(getDielectricConstant)
 
 distanceExponent = property(getDistanceExponent)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__ ( MMFF94ElectrostaticInteraction  iactn)

Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn.

Parameters
iactnThe MMFF94ElectrostaticInteraction instance to copy.

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__ ( int  atom1_idx,
int  atom2_idx,
float  atom1_chg,
float  atom2_chg,
float  scale_fact,
float  de_const,
float  dist_expo 
)

Initializes the MMFF94ElectrostaticInteraction instance.

Parameters
atom1_idx
atom2_idx
atom1_chg
atom2_chg
scale_fact
de_const
dist_expo

Member Function Documentation

◆ getAtom1Index()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Index ( )
Returns

◆ getAtom2Index()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Index ( )
Returns

◆ getAtom1Charge()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Charge ( )
Returns

◆ getAtom2Charge()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Charge ( )
Returns

◆ getScalingFactor()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getScalingFactor ( )
Returns

◆ getDielectricConstant()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDielectricConstant ( )
Returns

◆ getDistanceExponent()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDistanceExponent ( )
Returns

◆ assign()

MMFF94ElectrostaticInteraction CDPL.ForceField.MMFF94ElectrostaticInteraction.assign ( MMFF94ElectrostaticInteraction  iactn)

Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction instance iactn.

Parameters
iactnThe MMFF94ElectrostaticInteraction instance to copy.
Returns
self

◆ getObjectID()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getObjectID ( )

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

Different Python MMFF94ElectrostaticInteraction 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 MMFF94ElectrostaticInteraction 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.