CDPL.ForceField.MMFF94VanDerWaalsInteraction Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsInteraction:

Classes
class	HDonorAcceptorType

Public Member Functions
None	__init__ (MMFF94VanDerWaalsInteraction iactn)
	Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn. More...
None	__init__ (int atom1_idx, int atom2_idx, MMFF94VanDerWaalsAtomParameters atom_params1, MMFF94VanDerWaalsAtomParameters atom_params2, float expo, float fact_b, float beta, float fact_darad, float fact_daeps)
	Initializes the MMFF94VanDerWaalsInteraction instance. More...
int	getAtom1Index ()
int	getAtom2Index ()
float	getEIJ ()
float	getRIJ ()
float	getRIJPow7 ()
MMFF94VanDerWaalsInteraction	assign (MMFF94VanDerWaalsInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction 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)
	eIJ = property(getEIJ)
	rIJ = property(getRIJ)
	rIJPow7 = property(getRIJPow7)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__

(

MMFF94VanDerWaalsInteraction

iactn

)

Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn.

Parameters

iactn

The MMFF94VanDerWaalsInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__	(	int	atom1_idx,
		int	atom2_idx,
		MMFF94VanDerWaalsAtomParameters	atom_params1,
		MMFF94VanDerWaalsAtomParameters	atom_params2,
		float	expo,
		float	fact_b,
		float	beta,
		float	fact_darad,
		float	fact_daeps
	)

Initializes the MMFF94VanDerWaalsInteraction instance.

Parameters

atom1_idx
atom2_idx
atom_params1
atom_params2
expo
fact_b
beta
fact_darad
fact_daeps

Member Function Documentation

getAtom1Index()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom1Index

(

)

Returns

getAtom2Index()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom2Index

(

)

Returns

getEIJ()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getEIJ

(

)

Returns

getRIJ()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJ

(

)

Returns

getRIJPow7()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJPow7

(

)

Returns

assign()

MMFF94VanDerWaalsInteraction CDPL.ForceField.MMFF94VanDerWaalsInteraction.assign

(

MMFF94VanDerWaalsInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction instance iactn.

Parameters

iactn

The MMFF94VanDerWaalsInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getObjectID

(

)

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

Different Python MMFF94VanDerWaalsInteraction 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 MMFF94VanDerWaalsInteraction 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.