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