CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94ElectrostaticInteractionParameterizer instance.
None	__init__ (MMFF94ElectrostaticInteractionParameterizer parameterizer)
	Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More...
None	__init__ (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict)
	Initializes the MMFF94ElectrostaticInteractionParameterizer instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setFilterFunction (InteractionFilterFunction2 func)
None	setAtomChargeFunction (MMFF94AtomChargeFunction func)
None	setTopologicalDistanceFunction (TopologicalAtomDistanceFunction func)
None	setDielectricConstant (float de_const)
None	setDistanceExponent (float dist_expo)
MMFF94ElectrostaticInteractionParameterizer	assign (MMFF94ElectrostaticInteractionParameterizer parameterizer)
	Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More...
None	parameterize (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict)

Static Public Attributes
float	DEF_DISTANCE_EXPONENT = 1.0
float	DEF_DIELECTRIC_CONSTANT = 1.0
float	DIELECTRIC_CONSTANT_WATER = 80.0

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__

(

MMFF94ElectrostaticInteractionParameterizer

parameterizer

)

Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94ElectrostaticInteractionParameterizer instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__	(	Chem.MolecularGraph	molgraph,
		MMFF94ElectrostaticInteractionList	ia_list,
		bool	strict
	)

Initializes the MMFF94ElectrostaticInteractionParameterizer instance.

Parameters

molgraph
ia_list
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.getObjectID

(

)

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

Different Python MMFF94ElectrostaticInteractionParameterizer 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 MMFF94ElectrostaticInteractionParameterizer 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.MMFF94ElectrostaticInteractionParameterizer.setFilterFunction

(

InteractionFilterFunction2

func

)

Parameters

func

setAtomChargeFunction()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setAtomChargeFunction

(

MMFF94AtomChargeFunction

func

)

Parameters

func

setTopologicalDistanceFunction()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setTopologicalDistanceFunction

(

TopologicalAtomDistanceFunction

func

)

Parameters

func

setDielectricConstant()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDielectricConstant

(

float

de_const

)

Parameters

de_const

setDistanceExponent()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDistanceExponent

(

float

dist_expo

)

Parameters

dist_expo

assign()

MMFF94ElectrostaticInteractionParameterizer CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.assign

(

MMFF94ElectrostaticInteractionParameterizer

parameterizer

)

Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94ElectrostaticInteractionParameterizer instance to copy.

Returns

self

parameterize()

None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.parameterize	(	Chem.MolecularGraph	molgraph,
		MMFF94ElectrostaticInteractionList	ia_list,
		bool	strict
	)

Parameters

molgraph
ia_list
strict