CDPL.Chem.TopologicalAtomAlignment Class Reference

Inheritance diagram for CDPL.Chem.TopologicalAtomAlignment:

Public Member Functions
None	__init__ ()
	Initializes the TopologicalAtomAlignment instance.
None	__init__ (TopologicalAtomAlignment alignment)
	Initializes a copy of the TopologicalAtomAlignment instance alignment. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setEntityMatchFunction (ForceField.InteractionFilterFunction2 func)
ForceField.InteractionFilterFunction2	getEntityMatchFunction ()
None	setEntityPairMatchFunction (ForceField.InteractionFilterFunction4 func)
ForceField.InteractionFilterFunction4	getEntityPairMatchFunction ()
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	reset ()
bool	nextAlignment (Util.STPairArray mapping)
TopologicalAtomAlignment	assign (TopologicalAtomAlignment alignment)
	Replaces the current state of self with a copy of the state of the TopologicalAtomAlignment instance alignment. More...

Properties
	objectID = property(getObjectID)
	entityMatchFunction = property(getEntityMatchFunction, setEntityMatchFunction)
	entityPairMatchFunction = property(getEntityPairMatchFunction, setEntityPairMatchFunction)

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.TopologicalAtomAlignment.__init__

(

TopologicalAtomAlignment

alignment

)

Initializes a copy of the TopologicalAtomAlignment instance alignment.

Parameters

alignment

The TopologicalAtomAlignment instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.TopologicalAtomAlignment.getObjectID

(

)

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

Different Python TopologicalAtomAlignment 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 TopologicalAtomAlignment 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.

setEntityMatchFunction()

None CDPL.Chem.TopologicalAtomAlignment.setEntityMatchFunction

(

ForceField.InteractionFilterFunction2

func

)

Parameters

func

getEntityMatchFunction()

ForceField.InteractionFilterFunction2 CDPL.Chem.TopologicalAtomAlignment.getEntityMatchFunction

(

)

Returns

setEntityPairMatchFunction()

None CDPL.Chem.TopologicalAtomAlignment.setEntityPairMatchFunction

(

ForceField.InteractionFilterFunction4

func

)

Parameters

func

getEntityPairMatchFunction()

ForceField.InteractionFilterFunction4 CDPL.Chem.TopologicalAtomAlignment.getEntityPairMatchFunction

(

)

Returns

addEntity()

None CDPL.Chem.TopologicalAtomAlignment.addEntity	(	Atom	entity,
		bool	first_set
	)

Parameters

entity
first_set

clearEntities()

None CDPL.Chem.TopologicalAtomAlignment.clearEntities

(

bool

first_set

)

Parameters

first_set

getNumEntities()

int CDPL.Chem.TopologicalAtomAlignment.getNumEntities

(

bool

first_set

)

Parameters

first_set

Returns

getEntities()

object CDPL.Chem.TopologicalAtomAlignment.getEntities

(

bool

first_set

)

Parameters

first_set

Returns

getEntity()

Atom CDPL.Chem.TopologicalAtomAlignment.getEntity	(	int	idx,
		bool	first_set
	)

Parameters

idx
first_set

Returns

nextAlignment()

bool CDPL.Chem.TopologicalAtomAlignment.nextAlignment

(

Util.STPairArray

mapping

)

Parameters

mapping

Returns

assign()

TopologicalAtomAlignment CDPL.Chem.TopologicalAtomAlignment.assign

(

TopologicalAtomAlignment

alignment

)

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

Parameters

alignment

The TopologicalAtomAlignment instance to copy.

Returns

self