CDPL.Chem.AtomMatchExpressionList Class Reference

Container for the storage and evaluation of logical match expression lists. More...

Inheritance diagram for CDPL.Chem.AtomMatchExpressionList:

Public Member Functions
None	__init__ ()
	Creates an empty list.
None	__init__ (AtomMatchExpressionList expr)
	Contructs a copy of the AtomMatchExpressionList instance expr. 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, AtomMatchExpression 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.
AtomMatchExpressionList	assign (AtomMatchExpressionList list)
	Replaces the current state with a copy of the state of the AtomMatchExpressionList instance list. More...
None	assign (int num_elem, AtomMatchExpression value)
	This function fills the array with num_elem copies of the given value. More...
None	addElement (AtomMatchExpression value)
	Adds a new element at the end of the list. More...
None	addElements (AtomMatchExpressionList values)
	Adds the elements of values to the end of the list. More...
None	insertElement (int idx, AtomMatchExpression value)
	Inserts a new element before the location specified by the index idx. More...
None	insertElements (int idx, int num_elem, AtomMatchExpression value)
	Inserts num_elem copies of value before the location specified by the index idx. More...
None	insertElements (int idx, AtomMatchExpressionList 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...
AtomMatchExpression	getFirstElement ()
	Returns the first element of the list. More...
AtomMatchExpression	getLastElement ()
	Returns the last element of the list. More...
AtomMatchExpression	getElement (int idx)
	Returns the element at index idx. More...
None	setElement (int idx, AtomMatchExpression value)
	Assigns a new value to the element at index idx. More...
bool	requiresAtomBondMapping ()
	Tells whether the expression list requires a reevaluation after a query to target atom mapping candidate has been found. More...
None	__delitem__ (int idx)
	Removes the element at index idx. More...
AtomMatchExpression	__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, AtomMatchExpression value)
	Assigns a new value to the element at index idx. More...
bool	__eq__ (object expr)
	Returns the result of the comparison operation self == expr. More...
bool	__ne__ (object expr)
	Returns the result of the comparison operation self != expr. More...
Public Member Functions inherited from CDPL.Chem.AtomMatchExpression
bool	__call__ (Atom query_atom, MolecularGraph query_molgraph, Atom target_atom, MolecularGraph target_molgraph, Base.Any aux_data)
	Performs an evaluation of the expression for the given query and target objects. More...
bool	__call__ (Atom query_atom, MolecularGraph query_molgraph, Atom target_atom, MolecularGraph target_molgraph, AtomBondMapping mapping, Base.Any aux_data)
	Performs an evaluation of the expression for the given query and target objects under consideration of the provided candidate atom/bond mapping. More...

Properties
	objectID = property(getObjectID)
	size = property(getSize)
Properties inherited from CDPL.Chem.AtomMatchExpression
	objectID = property(getObjectID)

Detailed Description

Container for the storage and evaluation of logical match expression lists.

AtomMatchExpressionList allows for a concatenation of multiple Chem.AtomMatchExpression instances that get evaluated in turn according to some logic. The actual logic of expression list evaluation has to be implemented by subclasses by overriding the virtual function call operator methods of the Chem.AtomMatchExpression interface.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.AtomMatchExpressionList.__init__

(

AtomMatchExpressionList

expr

)

Contructs a copy of the AtomMatchExpressionList instance expr.

Parameters

expr	The AtomMatchExpressionList instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.AtomMatchExpressionList.getObjectID

(

)

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

Different Python AtomMatchExpressionList 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 AtomMatchExpressionList 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.

Reimplemented from CDPL.Chem.AtomMatchExpression.

getSize()

int CDPL.Chem.AtomMatchExpressionList.getSize

(

)

Returns the number of elements stored in the list.

Returns

The size of the list.

isEmpty()

bool CDPL.Chem.AtomMatchExpressionList.isEmpty

(

)

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

Returns

True if the list is empty, False otherwise.

resize()

None CDPL.Chem.AtomMatchExpressionList.resize	(	int	num_elem,
		AtomMatchExpression	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.AtomMatchExpressionList.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.AtomMatchExpressionList.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]

AtomMatchExpressionList CDPL.Chem.AtomMatchExpressionList.assign

(

AtomMatchExpressionList

list

)

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

Parameters

list	The AtomMatchExpressionList instance to copy.

Returns

self.

assign() [2/2]

None CDPL.Chem.AtomMatchExpressionList.assign	(	int	num_elem,
		AtomMatchExpression	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()

None CDPL.Chem.AtomMatchExpressionList.addElement

(

AtomMatchExpression

value

)

Adds a new element at the end of the list.

Parameters

value

The value of the new element.

addElements()

None CDPL.Chem.AtomMatchExpressionList.addElements

(

AtomMatchExpressionList

values

)

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

Parameters

values

The AtomMatchExpressionList instance providing the elements to add.

insertElement()

None CDPL.Chem.AtomMatchExpressionList.insertElement	(	int	idx,
		AtomMatchExpression	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.AtomMatchExpressionList.insertElements	(	int	idx,
		int	num_elem,
		AtomMatchExpression	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.AtomMatchExpressionList.insertElements	(	int	idx,
		AtomMatchExpressionList	values
	)

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

Parameters

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

Exceptions

Base.IndexError

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

popLastElement()

None CDPL.Chem.AtomMatchExpressionList.popLastElement

(

)

Removes the last element of the list.

Exceptions

Base.OperationFailed

if the list is empty.

removeElement()

None CDPL.Chem.AtomMatchExpressionList.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.AtomMatchExpressionList.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()

AtomMatchExpression CDPL.Chem.AtomMatchExpressionList.getFirstElement

(

)

Returns the first element of the list.

Returns

The first element.

Exceptions

Base.OperationFailed

if the list is empty.

getLastElement()

AtomMatchExpression CDPL.Chem.AtomMatchExpressionList.getLastElement

(

)

Returns the last element of the list.

Returns

The last element.

Exceptions

Base.OperationFailed

if the list is empty.

getElement()

AtomMatchExpression CDPL.Chem.AtomMatchExpressionList.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.AtomMatchExpressionList.setElement	(	int	idx,
		AtomMatchExpression	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()).

requiresAtomBondMapping()

bool CDPL.Chem.AtomMatchExpressionList.requiresAtomBondMapping

(

)

Tells whether the expression list requires a reevaluation after a query to target atom mapping candidate has been found.

Returns

True if one of the stored expressions requires a reevaluation after a mapping candidate has been found, and False otherwise.

Reimplemented from CDPL.Chem.AtomMatchExpression.

__delitem__()

None CDPL.Chem.AtomMatchExpressionList.__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__()

AtomMatchExpression CDPL.Chem.AtomMatchExpressionList.__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.AtomMatchExpressionList.__len__

(

)

Returns the number of elements stored in the list.

Returns

The size of the list.

__setitem__()

None CDPL.Chem.AtomMatchExpressionList.__setitem__	(	int	idx,
		AtomMatchExpression	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()).

__eq__()

bool CDPL.Chem.AtomMatchExpressionList.__eq__

(

object

expr

)

Returns the result of the comparison operation self == expr.

Parameters

expr	The object instance to be compared with.

Returns

The result of the comparison operation.

__ne__()

bool CDPL.Chem.AtomMatchExpressionList.__ne__

(

object

expr

)

Returns the result of the comparison operation self != expr.

Parameters

expr	The object instance to be compared with.

Returns

The result of the comparison operation.