CDPL.ForceField.MMFF94StretchBendInteractionParameterizer Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94StretchBendInteractionParameterizer:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94StretchBendInteractionParameterizer instance.
None	__init__ (MMFF94StretchBendInteractionParameterizer parameterizer)
	Initializes a copy of the MMFF94StretchBendInteractionParameterizer instance parameterizer. More...
None	__init__ (Chem.MolecularGraph molgraph, MMFF94BondStretchingInteractionList bs_ia_list, MMFF94AngleBendingInteractionList ab_ia_list, MMFF94StretchBendInteractionList ia_list, bool strict)
	Initializes the MMFF94StretchBendInteractionParameterizer instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setFilterFunction (InteractionFilterFunction3 func)
None	setAtomTypeFunction (MMFF94NumericAtomTypeFunction func)
None	setStretchBendParameterTable (MMFF94StretchBendParameterTable table)
None	setDefaultStretchBendParameterTable (MMFF94DefaultStretchBendParameterTable table)
None	setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table)
MMFF94StretchBendInteractionParameterizer	assign (MMFF94StretchBendInteractionParameterizer parameterizer)
	Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteractionParameterizer instance parameterizer. More...
None	parameterize (Chem.MolecularGraph molgraph, MMFF94BondStretchingInteractionList bs_ia_list, MMFF94AngleBendingInteractionList ab_ia_list, MMFF94StretchBendInteractionList ia_list, bool strict)

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.__init__

(

MMFF94StretchBendInteractionParameterizer

parameterizer

)

Initializes a copy of the MMFF94StretchBendInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94StretchBendInteractionParameterizer instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.__init__	(	Chem.MolecularGraph	molgraph,
		MMFF94BondStretchingInteractionList	bs_ia_list,
		MMFF94AngleBendingInteractionList	ab_ia_list,
		MMFF94StretchBendInteractionList	ia_list,
		bool	strict
	)

Initializes the MMFF94StretchBendInteractionParameterizer instance.

Parameters

molgraph
bs_ia_list
ab_ia_list
ia_list
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.getObjectID

(

)

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

Different Python MMFF94StretchBendInteractionParameterizer 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 MMFF94StretchBendInteractionParameterizer 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.MMFF94StretchBendInteractionParameterizer.setFilterFunction

(

InteractionFilterFunction3

func

)

Parameters

func

setAtomTypeFunction()

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.setAtomTypeFunction

(

MMFF94NumericAtomTypeFunction

func

)

Parameters

func

setStretchBendParameterTable()

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.setStretchBendParameterTable

(

MMFF94StretchBendParameterTable

table

)

Parameters

table

setDefaultStretchBendParameterTable()

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.setDefaultStretchBendParameterTable

(

MMFF94DefaultStretchBendParameterTable

table

)

Parameters

table

setAtomTypePropertyTable()

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.setAtomTypePropertyTable

(

MMFF94AtomTypePropertyTable

table

)

Parameters

table

assign()

MMFF94StretchBendInteractionParameterizer CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.assign

(

MMFF94StretchBendInteractionParameterizer

parameterizer

)

Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94StretchBendInteractionParameterizer instance to copy.

Returns

self

parameterize()

None CDPL.ForceField.MMFF94StretchBendInteractionParameterizer.parameterize	(	Chem.MolecularGraph	molgraph,
		MMFF94BondStretchingInteractionList	bs_ia_list,
		MMFF94AngleBendingInteractionList	ab_ia_list,
		MMFF94StretchBendInteractionList	ia_list,
		bool	strict
	)

Parameters

molgraph
bs_ia_list
ab_ia_list
ia_list
strict