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_data

The 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_data

The 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.