CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94AngleBendingInteractionParameterizer instance.
None	__init__ (MMFF94AngleBendingInteractionParameterizer parameterizer)
	Initializes a copy of the MMFF94AngleBendingInteractionParameterizer instance parameterizer. More...
None	__init__ (Chem.MolecularGraph molgraph, MMFF94AngleBendingInteractionList ia_list, bool strict)
	Initializes the MMFF94AngleBendingInteractionParameterizer 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	setBondTypeIndexFunction (MMFF94BondTypeIndexFunction func)
None	setAromaticRingSetFunction (MMFF94RingSetFunction func)
None	setAngleBendingParameterTable (MMFF94AngleBendingParameterTable table)
None	setBondStretchingParameterTable (MMFF94BondStretchingParameterTable table)
None	setBondStretchingRuleParameterTable (MMFF94BondStretchingRuleParameterTable table)
None	setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table)
None	setParameterAtomTypeMap (MMFF94PrimaryToParameterAtomTypeMap map)
MMFF94AngleBendingInteractionParameterizer	assign (MMFF94AngleBendingInteractionParameterizer parameterizer)
	Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteractionParameterizer instance parameterizer. More...
None	parameterize (Chem.MolecularGraph molgraph, MMFF94AngleBendingInteractionList ia_list, bool strict)

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.__init__

(

MMFF94AngleBendingInteractionParameterizer

parameterizer

)

Initializes a copy of the MMFF94AngleBendingInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94AngleBendingInteractionParameterizer instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.__init__	(	Chem.MolecularGraph	molgraph,
		MMFF94AngleBendingInteractionList	ia_list,
		bool	strict
	)

Initializes the MMFF94AngleBendingInteractionParameterizer instance.

Parameters

molgraph
ia_list
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.getObjectID

(

)

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

Different Python MMFF94AngleBendingInteractionParameterizer 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 MMFF94AngleBendingInteractionParameterizer 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.MMFF94AngleBendingInteractionParameterizer.setFilterFunction

(

InteractionFilterFunction3

func

)

Parameters

func

setAtomTypeFunction()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setAtomTypeFunction

(

MMFF94NumericAtomTypeFunction

func

)

Parameters

func

setBondTypeIndexFunction()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setBondTypeIndexFunction

(

MMFF94BondTypeIndexFunction

func

)

Parameters

func

setAromaticRingSetFunction()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setAromaticRingSetFunction

(

MMFF94RingSetFunction

func

)

Parameters

func

setAngleBendingParameterTable()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setAngleBendingParameterTable

(

MMFF94AngleBendingParameterTable

table

)

Parameters

table

setBondStretchingParameterTable()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setBondStretchingParameterTable

(

MMFF94BondStretchingParameterTable

table

)

Parameters

table

setBondStretchingRuleParameterTable()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setBondStretchingRuleParameterTable

(

MMFF94BondStretchingRuleParameterTable

table

)

Parameters

table

setAtomTypePropertyTable()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setAtomTypePropertyTable

(

MMFF94AtomTypePropertyTable

table

)

Parameters

table

setParameterAtomTypeMap()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.setParameterAtomTypeMap

(

MMFF94PrimaryToParameterAtomTypeMap

map

)

Parameters

map

assign()

MMFF94AngleBendingInteractionParameterizer CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.assign

(

MMFF94AngleBendingInteractionParameterizer

parameterizer

)

Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteractionParameterizer instance parameterizer.

Parameters

parameterizer

The MMFF94AngleBendingInteractionParameterizer instance to copy.

Returns

self

parameterize()

None CDPL.ForceField.MMFF94AngleBendingInteractionParameterizer.parameterize	(	Chem.MolecularGraph	molgraph,
		MMFF94AngleBendingInteractionList	ia_list,
		bool	strict
	)

Parameters

molgraph
ia_list
strict