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

iactn

The 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

iactn

The 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.