CDPL.Chem.MatchConstraintList Class Reference

Data structure storing a set of Chem.MatchConstraint objects together with a logical type. More...

Inheritance diagram for CDPL.Chem.MatchConstraintList:

Classes
class	Type
	Defines constants that describe the logical type of the match constraint list. More...

Public Member Functions
None	__init__ (MatchConstraintList list)
	Contructs a copy of the MatchConstraintList instance list. More...
None	__init__ (Type type=CDPL.Chem.Type.AND_LIST)
	Constructs the MatchConstraintList instance with the specified logical type. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
int	getSize ()
	Returns the number of elements stored in the list. More...
bool	isEmpty ()
	Tells whether the list is empty (getSize() == 0). More...
None	resize (int num_elem, MatchConstraint value)
	Inserts or erases elements at the end so that the size becomes num_elem. More...
None	reserve (int num_elem)
	Preallocates memory for (at least) num_elem elements. More...
int	getCapacity ()
	Returns the number of elements for which memory has been allocated. More...
None	clear ()
	Erases all elements.
MatchConstraintList	assign (MatchConstraintList list)
	Replaces the current state with a copy of the state of the MatchConstraintList instance list. More...
None	assign (int num_elem, MatchConstraint value)
	This function fills the array with num_elem copies of the given value. More...
None	addElement (MatchConstraint value)
	Adds a new element at the end of the list. More...
None	addElement (int id, Relation rel)
	Appends a new Chem.MatchConstraint element with the given identifier and relational constraint on the values of matching query/target attribute pairs. More...
None	addElement (int id, Relation rel, Base.Any val)
	Appends a new Chem.MatchConstraint element with the given identifier, relational constraint on the values of matching query/target attribute pairs and value of the query attribute. More...
None	addElements (MatchConstraintList values)
	Adds the elements of values to the end of the list. More...
None	insertElement (int idx, MatchConstraint value)
	Inserts a new element before the location specified by the index idx. More...
None	insertElements (int idx, int num_elem, MatchConstraint value)
	Inserts num_elem copies of value before the location specified by the index idx. More...
None	insertElements (int idx, MatchConstraintList values)
	Insert the elements of values before the location specified by the index idx. More...
None	popLastElement ()
	Removes the last element of the list. More...
None	removeElement (int idx)
	Removes the element at index idx. More...
None	removeElements (int begin_idx, int end_idx)
	Removes the elements at indices in the range [begin_idx, end_idx). More...
MatchConstraint	getFirstElement ()
	Returns the first element of the list. More...
MatchConstraint	getLastElement ()
	Returns the last element of the list. More...
MatchConstraint	getElement (int idx)
	Returns the element at index idx. More...
None	setElement (int idx, MatchConstraint value)
	Assigns a new value to the element at index idx. More...
Type	getType ()
	Returns the logical type of the match constraint list. More...
None	setType (Type type)
	Sets the logical type of the match constraint list. More...
None	__delitem__ (int idx)
	Removes the element at index idx. More...
MatchConstraint	__getitem__ (int idx)
	Returns the element at index idx. More...
int	__len__ ()
	Returns the number of elements stored in the list. More...
None	__setitem__ (int idx, MatchConstraint value)
	Assigns a new value to the element at index idx. More...
str	__str__ ()
	Returns a string representation of the MatchConstraintList instance. More...

Properties
	objectID = property(getObjectID)
	size = property(getSize)
	type = property(getType, setType)

Detailed Description

Data structure storing a set of Chem.MatchConstraint objects together with a logical type.

Match constraint lists are usually stored as object properties (e.g. Chem.AtomProperty.MATCH_CONSTRAINTS) and evaluated by code building corresponding Chem.MatchExpression implementation instances for substructure searching purposes.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Chem.MatchConstraintList.__init__

(

MatchConstraintList

list

)

Contructs a copy of the MatchConstraintList instance list.

Parameters

list	The MatchConstraintList instance to copy.

__init__() [2/2]

None CDPL.Chem.MatchConstraintList.__init__

(

Type

type = CDPL.Chem.Type.AND_LIST

)

Constructs the MatchConstraintList instance with the specified logical type.

Parameters

type	The logical type of the match constraint list.

Member Function Documentation

getObjectID()

int CDPL.Chem.MatchConstraintList.getObjectID

(

)

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

Different Python MatchConstraintList 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 MatchConstraintList 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.

getSize()

int CDPL.Chem.MatchConstraintList.getSize

(

)

Returns the number of elements stored in the list.

Returns

The size of the list.

isEmpty()

bool CDPL.Chem.MatchConstraintList.isEmpty

(

)

Tells whether the list is empty (getSize() == 0).

Returns

True if the list is empty, False otherwise.

resize()

None CDPL.Chem.MatchConstraintList.resize	(	int	num_elem,
		MatchConstraint	value
	)

Inserts or erases elements at the end so that the size becomes num_elem.

Parameters

num_elem	The new size.
value	The value for newly inserted elements.

reserve()

None CDPL.Chem.MatchConstraintList.reserve

(

int

num_elem

)

Preallocates memory for (at least) num_elem elements.

If num_elem is less than or equal to the current capacity, this call has no effect. Otherwise, it is a request for allocation of additional memory. If the request is successful, then the capacity is greater than or equal to num_elem. Otherwise, the capacity is unchanged. In either case, the number of elements will not change.

Parameters

num_elem

The number of elements to reserve memory for.

See also

getCapacity()

getCapacity()

int CDPL.Chem.MatchConstraintList.getCapacity

(

)

Returns the number of elements for which memory has been allocated.

The capacity is always greater than or equal to the number of currently stored elements.

Returns

The current capacity.

assign() [1/2]

MatchConstraintList CDPL.Chem.MatchConstraintList.assign

(

MatchConstraintList

list

)

Replaces the current state with a copy of the state of the MatchConstraintList instance list.

Parameters

list	The MatchConstraintList instance to copy.

Returns

self.

assign() [2/2]

None CDPL.Chem.MatchConstraintList.assign	(	int	num_elem,
		MatchConstraint	value
	)

This function fills the array with num_elem copies of the given value.

Note that the assignment completely changes the array and the new size is the same as the number of elements assigned. Old data will be lost.

Parameters

num_elem	The number of elements to be assigned.
value	The value to be assigned.

addElement() [1/3]

None CDPL.Chem.MatchConstraintList.addElement

(

MatchConstraint

value

)

Adds a new element at the end of the list.

Parameters

value

The value of the new element.

addElement() [2/3]

None CDPL.Chem.MatchConstraintList.addElement	(	int	id,
		Relation	rel
	)

Appends a new Chem.MatchConstraint element with the given identifier and relational constraint on the values of matching query/target attribute pairs.

Parameters

id	The identifier of the match constraint.
rel	The relational constraint on the values of matching query/target attribute pairs.

addElement() [3/3]

None CDPL.Chem.MatchConstraintList.addElement	(	int	id,
		Relation	rel,
		Base.Any	val
	)

Appends a new Chem.MatchConstraint element with the given identifier, relational constraint on the values of matching query/target attribute pairs and value of the query attribute.

Parameters

id	The identifier of the match constraint.
rel	The relational constraint on the values of matching query/target attribute pairs.
val	The value of the query attribute.

addElements()

None CDPL.Chem.MatchConstraintList.addElements

(

MatchConstraintList

values

)

Adds the elements of values to the end of the list.

Parameters

values

The MatchConstraintList instance providing the elements to add.

insertElement()

None CDPL.Chem.MatchConstraintList.insertElement	(	int	idx,
		MatchConstraint	value
	)

Inserts a new element before the location specified by the index idx.

Parameters

idx	The location where to insert the new element.
value	The value of the element to insert.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()].

insertElements() [1/2]

None CDPL.Chem.MatchConstraintList.insertElements	(	int	idx,
		int	num_elem,
		MatchConstraint	value
	)

Inserts num_elem copies of value before the location specified by the index idx.

Parameters

idx	The location where to insert the new elements.
num_elem	The number of elements to insert.
value	The value of the elements to insert.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()].

insertElements() [2/2]

None CDPL.Chem.MatchConstraintList.insertElements	(	int	idx,
		MatchConstraintList	values
	)

Insert the elements of values before the location specified by the index idx.

Parameters

idx	The zero-based insertion index.
values	The MatchConstraintList instance providing the elements to insert.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()].

popLastElement()

None CDPL.Chem.MatchConstraintList.popLastElement

(

)

Removes the last element of the list.

Exceptions

Base.OperationFailed

if the list is empty.

removeElement()

None CDPL.Chem.MatchConstraintList.removeElement

(

int

idx

)

Removes the element at index idx.

Parameters

idx	The zero-based index of the element to remove.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

removeElements()

None CDPL.Chem.MatchConstraintList.removeElements	(	int	begin_idx,
		int	end_idx
	)

Removes the elements at indices in the range [begin_idx, end_idx).

Parameters

begin_idx	The zero-based index range start.
end_idx	The zero-based index range end.

Exceptions

Base.IndexError

if begin_idx or end_idx is not in the range [0, getSize()] or end_idx < begin_idx.

getFirstElement()

MatchConstraint CDPL.Chem.MatchConstraintList.getFirstElement

(

)

Returns the first element of the list.

Returns

The first element.

Exceptions

Base.OperationFailed

if the list is empty.

getLastElement()

MatchConstraint CDPL.Chem.MatchConstraintList.getLastElement

(

)

Returns the last element of the list.

Returns

The last element.

Exceptions

Base.OperationFailed

if the list is empty.

getElement()

MatchConstraint CDPL.Chem.MatchConstraintList.getElement

(

int

idx

)

Returns the element at index idx.

The method is equivalent to __getitem__().

Parameters

idx	The zero-based index of the element.

Returns

The value of the element.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

setElement()

None CDPL.Chem.MatchConstraintList.setElement	(	int	idx,
		MatchConstraint	value
	)

Assigns a new value to the element at index idx.

Parameters

idx	The zero-based index of the element.
value	The new value of the element after assignment.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

getType()

Type CDPL.Chem.MatchConstraintList.getType

(

)

Returns the logical type of the match constraint list.

Returns

The logical type of the match constraint list.

setType()

None CDPL.Chem.MatchConstraintList.setType

(

Type

type

)

Sets the logical type of the match constraint list.

Parameters

type	The logical type of the match constraint list.

__delitem__()

None CDPL.Chem.MatchConstraintList.__delitem__

(

int

idx

)

Removes the element at index idx.

Parameters

idx	The zero-based index of the element to remove.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

__getitem__()

MatchConstraint CDPL.Chem.MatchConstraintList.__getitem__

(

int

idx

)

Returns the element at index idx.

Parameters

idx	The zero-based index of the element.

Returns

The value of the element.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

__len__()

int CDPL.Chem.MatchConstraintList.__len__

(

)

Returns the number of elements stored in the list.

Returns

The size of the list.

__setitem__()

None CDPL.Chem.MatchConstraintList.__setitem__	(	int	idx,
		MatchConstraint	value
	)

Assigns a new value to the element at index idx.

Parameters

idx	The zero-based index of the element.
value	The new value of the element after assignment.

Exceptions

Base.IndexError

if idx is not in the range [0, getSize()).

__str__()

str CDPL.Chem.MatchConstraintList.__str__

(

)

Returns a string representation of the MatchConstraintList instance.

Returns

The generated string representation.