CDPL.ForceField.MMFF94InteractionData Class Reference

Container holding the full set of MMFF94 interaction parameters for a molecular graph. More...

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 ()
	Removes all stored interactions from every interaction list.
MMFF94BondStretchingInteractionList	getBondStretchingInteractions ()
	Returns the list of MMFF94 bond-stretching interactions. More...
MMFF94AngleBendingInteractionList	getAngleBendingInteractions ()
	Returns the list of MMFF94 angle-bending interactions. More...
MMFF94StretchBendInteractionList	getStretchBendInteractions ()
	Returns the list of MMFF94 stretch-bend interactions. More...
MMFF94OutOfPlaneBendingInteractionList	getOutOfPlaneBendingInteractions ()
	Returns the list of MMFF94 out-of-plane bending interactions. More...
MMFF94TorsionInteractionList	getTorsionInteractions ()
	Returns the list of MMFF94 torsion interactions. More...
MMFF94ElectrostaticInteractionList	getElectrostaticInteractions ()
	Returns the list of MMFF94 electrostatic interactions. More...
MMFF94VanDerWaalsInteractionList	getVanDerWaalsInteractions ()
	Returns the list of MMFF94 Van der Waals interactions. More...
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)
	Swaps the contents (all interaction lists) of this instance with ia_data. More...
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)

Detailed Description

Container holding the full set of MMFF94 interaction parameters for a molecular graph.

The class aggregates the seven per-interaction lists that together describe the energy expression of the MMFF94 force field (bond stretching, angle bending, stretch-bend coupling, out-of-plane bending, torsion, electrostatic and Van der Waals interactions). Instances are typically produced by ForceField.MMFF94InteractionParameterizer and consumed by ForceField.MMFF94EnergyCalculator or ForceField.MMFF94GradientCalculator.

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 the list of MMFF94 bond-stretching interactions.

Returns

A reference to the bond-stretching interaction list.

getAngleBendingInteractions()

MMFF94AngleBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getAngleBendingInteractions

(

)

Returns the list of MMFF94 angle-bending interactions.

Returns

A reference to the angle-bending interaction list.

getStretchBendInteractions()

MMFF94StretchBendInteractionList CDPL.ForceField.MMFF94InteractionData.getStretchBendInteractions

(

)

Returns the list of MMFF94 stretch-bend interactions.

Returns

A reference to the stretch-bend interaction list.

getOutOfPlaneBendingInteractions()

MMFF94OutOfPlaneBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getOutOfPlaneBendingInteractions

(

)

Returns the list of MMFF94 out-of-plane bending interactions.

Returns

A reference to the out-of-plane bending interaction list.

getTorsionInteractions()

MMFF94TorsionInteractionList CDPL.ForceField.MMFF94InteractionData.getTorsionInteractions

(

)

Returns the list of MMFF94 torsion interactions.

Returns

A reference to the torsion interaction list.

getElectrostaticInteractions()

MMFF94ElectrostaticInteractionList CDPL.ForceField.MMFF94InteractionData.getElectrostaticInteractions

(

)

Returns the list of MMFF94 electrostatic interactions.

Returns

A reference to the electrostatic interaction list.

getVanDerWaalsInteractions()

MMFF94VanDerWaalsInteractionList CDPL.ForceField.MMFF94InteractionData.getVanDerWaalsInteractions

(

)

Returns the list of MMFF94 Van der Waals interactions.

Returns

A reference to the Van der Waals interaction list.

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

)

Swaps the contents (all interaction lists) of this instance with ia_data.

Parameters

ia_data

The other interaction data instance.

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.