CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94VanDerWaalsInteractionParameterizer instance.
None	__init__ (MMFF94VanDerWaalsInteractionParameterizer parameterizer)
	Initializes a copy of the MMFF94VanDerWaalsInteractionParameterizer instance parameterizer. More...
None	__init__ (Chem.MolecularGraph molgraph, MMFF94VanDerWaalsInteractionList ia_list, bool strict)
	Initializes the MMFF94VanDerWaalsInteractionParameterizer instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setFilterFunction (InteractionFilterFunction2 func)
None	setAtomTypeFunction (MMFF94NumericAtomTypeFunction func)
None	setTopologicalDistanceFunction (TopologicalAtomDistanceFunction func)
None	setVanDerWaalsParameterTable (MMFF94VanDerWaalsParameterTable table)
MMFF94VanDerWaalsInteractionParameterizer	assign (MMFF94VanDerWaalsInteractionParameterizer parameterizer)
	Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteractionParameterizer instance parameterizer. More...
None	parameterize (Chem.MolecularGraph molgraph, MMFF94VanDerWaalsInteractionList ia_list, bool strict)

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.__init__

(

MMFF94VanDerWaalsInteractionParameterizer

parameterizer

)

Initializes a copy of the MMFF94VanDerWaalsInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94VanDerWaalsInteractionParameterizer instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.__init__	(	Chem.MolecularGraph	molgraph,
		MMFF94VanDerWaalsInteractionList	ia_list,
		bool	strict
	)

Initializes the MMFF94VanDerWaalsInteractionParameterizer instance.

Parameters

molgraph
ia_list
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.getObjectID

(

)

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

Different Python MMFF94VanDerWaalsInteractionParameterizer 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 MMFF94VanDerWaalsInteractionParameterizer 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.

setFilterFunction()

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.setFilterFunction

(

InteractionFilterFunction2

func

)

Parameters

func

setAtomTypeFunction()

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.setAtomTypeFunction

(

MMFF94NumericAtomTypeFunction

func

)

Parameters

func

setTopologicalDistanceFunction()

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.setTopologicalDistanceFunction

(

TopologicalAtomDistanceFunction

func

)

Parameters

func

setVanDerWaalsParameterTable()

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.setVanDerWaalsParameterTable

(

MMFF94VanDerWaalsParameterTable

table

)

Parameters

table

assign()

MMFF94VanDerWaalsInteractionParameterizer CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.assign

(

MMFF94VanDerWaalsInteractionParameterizer

parameterizer

)

Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94VanDerWaalsInteractionParameterizer instance to copy.

Returns

self

parameterize()

None CDPL.ForceField.MMFF94VanDerWaalsInteractionParameterizer.parameterize	(	Chem.MolecularGraph	molgraph,
		MMFF94VanDerWaalsInteractionList	ia_list,
		bool	strict
	)

Parameters

molgraph
ia_list
strict