Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94InteractionData Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94InteractionData:

Public Member Functions

None __init__ ()
 Initializes the MMFF94InteractionData instance.
 
None __init__ (MMFF94InteractionData ia_data)
 Initializes a copy of the MMFF94InteractionData instance ia_data. More...
 
None clear ()
 
MMFF94BondStretchingInteractionList getBondStretchingInteractions ()
 
MMFF94AngleBendingInteractionList getAngleBendingInteractions ()
 
MMFF94StretchBendInteractionList getStretchBendInteractions ()
 
MMFF94OutOfPlaneBendingInteractionList getOutOfPlaneBendingInteractions ()
 
MMFF94TorsionInteractionList getTorsionInteractions ()
 
MMFF94ElectrostaticInteractionList getElectrostaticInteractions ()
 
MMFF94VanDerWaalsInteractionList getVanDerWaalsInteractions ()
 
MMFF94InteractionData assign (MMFF94InteractionData ia_data)
 Replaces the current state of self with a copy of the state of the MMFF94InteractionData instance ia_data. More...
 
None swap (MMFF94InteractionData ia_data)
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 

Properties

 objectID = property(getObjectID)
 
 bondStretchingInteractions = property(getBondStretchingInteractions)
 
 angleBendingInteractions = property(getAngleBendingInteractions)
 
 stretchBendInteractions = property(getStretchBendInteractions)
 
 outOfPlaneBendingInteractions = property(getOutOfPlaneBendingInteractions)
 
 torsionInteractions = property(getTorsionInteractions)
 
 electrostaticInteractions = property(getElectrostaticInteractions)
 
 vanDerWaalsInteractions = property(getVanDerWaalsInteractions)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ForceField.MMFF94InteractionData.__init__ ( MMFF94InteractionData  ia_data)

Initializes a copy of the MMFF94InteractionData instance ia_data.

Parameters
ia_dataThe MMFF94InteractionData instance to copy.

Member Function Documentation

◆ getBondStretchingInteractions()

MMFF94BondStretchingInteractionList CDPL.ForceField.MMFF94InteractionData.getBondStretchingInteractions ( )
Returns

◆ getAngleBendingInteractions()

MMFF94AngleBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getAngleBendingInteractions ( )
Returns

◆ getStretchBendInteractions()

MMFF94StretchBendInteractionList CDPL.ForceField.MMFF94InteractionData.getStretchBendInteractions ( )
Returns

◆ getOutOfPlaneBendingInteractions()

MMFF94OutOfPlaneBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getOutOfPlaneBendingInteractions ( )
Returns

◆ getTorsionInteractions()

MMFF94TorsionInteractionList CDPL.ForceField.MMFF94InteractionData.getTorsionInteractions ( )
Returns

◆ getElectrostaticInteractions()

MMFF94ElectrostaticInteractionList CDPL.ForceField.MMFF94InteractionData.getElectrostaticInteractions ( )
Returns

◆ getVanDerWaalsInteractions()

MMFF94VanDerWaalsInteractionList CDPL.ForceField.MMFF94InteractionData.getVanDerWaalsInteractions ( )
Returns

◆ assign()

MMFF94InteractionData CDPL.ForceField.MMFF94InteractionData.assign ( MMFF94InteractionData  ia_data)

Replaces the current state of self with a copy of the state of the MMFF94InteractionData instance ia_data.

Parameters
ia_dataThe MMFF94InteractionData instance to copy.
Returns
self

◆ swap()

None CDPL.ForceField.MMFF94InteractionData.swap ( MMFF94InteractionData  ia_data)
Parameters
ia_data

◆ getObjectID()

int CDPL.ForceField.MMFF94InteractionData.getObjectID ( )

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

Different Python MMFF94InteractionData 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 MMFF94InteractionData 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.