Inheritance diagram for CDPL.Chem.SpatialAtomAlignment:

Public Member Functions
None	__init__ ()
	Initializes the `SpatialAtomAlignment` instance.

None	__init__ (SpatialAtomAlignment alignment)
	Initializes a copy of the `SpatialAtomAlignment` instance alignment. More...

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

None	setEntityMatchFunction (BoolAtom2Functor func)

BoolAtom2Functor	getEntityMatchFunction ()

None	setEntityPairMatchFunction (ForceField.InteractionFilterFunction4 func)

ForceField.InteractionFilterFunction4	getEntityPairMatchFunction ()

None	setTopAlignmentConstraintFunction (BoolSTPairArrayFunctor func)

BoolSTPairArrayFunctor	getTopAlignmentConstraintFunction ()

None	setEntity3DCoordinatesFunction (Atom3DCoordinatesFunction func)

Atom3DCoordinatesFunction	getEntity3DCoordinatesFunction ()

None	setEntityWeightFunction (ForceField.MMFF94AtomChargeFunction func)

ForceField.MMFF94AtomChargeFunction	getEntityWeightFunction ()

None	performExhaustiveSearch (bool exhaustive)

bool	exhaustiveSearchPerformed ()

None	addEntity (Atom entity, bool first_set)

None	clearEntities (bool first_set)

int	getNumEntities (bool first_set)

object	getEntities (bool first_set)

Atom	getEntity (int idx, bool first_set)

None	setMinTopologicalMappingSize (int min_size)

int	getMinTopologicalMappingSize ()

None	reset ()

bool	nextAlignment ()

Math.Matrix4D	getTransform ()

SpatialAtomAlignment	assign (SpatialAtomAlignment alignment)
	Replaces the current state of self with a copy of the state of the `SpatialAtomAlignment` instance alignment. More...

Util.STPairArray	getTopologicalMapping ()

Properties
	objectID = property(getObjectID)

	topMapping = property(getTopologicalMapping)

	minTopologicalMappingSize = property(getMinTopologicalMappingSize, setMinTopologicalMappingSize)

	exhaustiveSearch = property(exhaustiveSearchPerformed, performExhaustiveSearch)

	transform = property(getTransform)

	entityMatchFunction = property(getEntityMatchFunction, setEntityMatchFunction)

	entityPairMatchFunction = property(getEntityPairMatchFunction, setEntityPairMatchFunction)

	topAlignmentConstraintFunction = property(getTopAlignmentConstraintFunction, setTopAlignmentConstraintFunction)

	entityCoordsFunction = property(getEntity3DCoordinatesFunction, setEntity3DCoordinatesFunction)

	entityWeightFunction = property(getEntityWeightFunction, setEntityWeightFunction)

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.SpatialAtomAlignment.__init__ ( SpatialAtomAlignment alignment )

Initializes a copy of the SpatialAtomAlignment instance alignment.

Parameters

alignment The SpatialAtomAlignment instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.SpatialAtomAlignment.getObjectID ( )

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

Different Python SpatialAtomAlignment 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 SpatialAtomAlignment 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.

◆ assign()

SpatialAtomAlignment CDPL.Chem.SpatialAtomAlignment.assign ( SpatialAtomAlignment alignment )

Replaces the current state of self with a copy of the state of the SpatialAtomAlignment instance alignment.