CDPL.ForceField.MMFF94TorsionInteractionParameterizer Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94TorsionInteractionParameterizer:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94TorsionInteractionParameterizer instance.
None	__init__ (MMFF94TorsionInteractionParameterizer parameterizer)
	Initializes a copy of the MMFF94TorsionInteractionParameterizer instance parameterizer. More...
None	__init__ (Chem.MolecularGraph molgraph, MMFF94TorsionInteractionList ia_list, bool strict)
	Initializes the MMFF94TorsionInteractionParameterizer instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setFilterFunction (InteractionFilterFunction4 func)
None	setAtomTypeFunction (MMFF94NumericAtomTypeFunction func)
None	setBondTypeIndexFunction (MMFF94BondTypeIndexFunction func)
None	setAromaticRingSetFunction (MMFF94RingSetFunction func)
None	setTorsionParameterTable (MMFF94TorsionParameterTable table)
None	setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table)
None	setParameterAtomTypeMap (MMFF94PrimaryToParameterAtomTypeMap map)
MMFF94TorsionInteractionParameterizer	assign (MMFF94TorsionInteractionParameterizer parameterizer)
	Replaces the current state of self with a copy of the state of the MMFF94TorsionInteractionParameterizer instance parameterizer. More...
None	parameterize (Chem.MolecularGraph molgraph, MMFF94TorsionInteractionList ia_list, bool strict)

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.__init__

(

MMFF94TorsionInteractionParameterizer

parameterizer

)

Initializes a copy of the MMFF94TorsionInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94TorsionInteractionParameterizer instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.__init__	(	Chem.MolecularGraph	molgraph,
		MMFF94TorsionInteractionList	ia_list,
		bool	strict
	)

Initializes the MMFF94TorsionInteractionParameterizer instance.

Parameters

molgraph
ia_list
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94TorsionInteractionParameterizer.getObjectID

(

)

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

Different Python MMFF94TorsionInteractionParameterizer 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 MMFF94TorsionInteractionParameterizer 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.MMFF94TorsionInteractionParameterizer.setFilterFunction

(

InteractionFilterFunction4

func

)

Parameters

func

setAtomTypeFunction()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setAtomTypeFunction

(

MMFF94NumericAtomTypeFunction

func

)

Parameters

func

setBondTypeIndexFunction()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setBondTypeIndexFunction

(

MMFF94BondTypeIndexFunction

func

)

Parameters

func

setAromaticRingSetFunction()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setAromaticRingSetFunction

(

MMFF94RingSetFunction

func

)

Parameters

func

setTorsionParameterTable()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setTorsionParameterTable

(

MMFF94TorsionParameterTable

table

)

Parameters

table

setAtomTypePropertyTable()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setAtomTypePropertyTable

(

MMFF94AtomTypePropertyTable

table

)

Parameters

table

setParameterAtomTypeMap()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.setParameterAtomTypeMap

(

MMFF94PrimaryToParameterAtomTypeMap

map

)

Parameters

map

assign()

MMFF94TorsionInteractionParameterizer CDPL.ForceField.MMFF94TorsionInteractionParameterizer.assign

(

MMFF94TorsionInteractionParameterizer

parameterizer

)

Replaces the current state of self with a copy of the state of the MMFF94TorsionInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94TorsionInteractionParameterizer instance to copy.

Returns

self

parameterize()

None CDPL.ForceField.MMFF94TorsionInteractionParameterizer.parameterize	(	Chem.MolecularGraph	molgraph,
		MMFF94TorsionInteractionList	ia_list,
		bool	strict
	)

Parameters

molgraph
ia_list
strict