CDPL.Chem.BondMapping Class Reference

A data type for the storage and lookup of arbitrary bond to bond mappings. More...

Inheritance diagram for CDPL.Chem.BondMapping:

Public Member Functions
None	__init__ ()
	Creates an empty map.
None	__init__ (BondMapping mapping)
	Initializes a copy of the BondMapping instance mapping. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
int	getSize ()
	Returns the size (number of entries) of the map. More...
bool	isEmpty ()
	Tells whether the map is empty (getSize() == 0). More...
None	clear ()
	Erases all entries.
BondMapping	assign (BondMapping map)
	Replaces the current state of self with a copy of the state of the BondMapping instance map. More...
Bond	getValue (Bond key)
	Returns a reference to the first value associated with the specified key. More...
Bond	getValue (Bond key, Bond def_value)
	Returns a reference to the first value associated with the specified key, or the value given by the second argument if an entry with the given key does not exist. More...
bool	removeEntry (Bond key)
	Removes the first entry with the specified key from the map. More...
None	setEntry (Bond key, Bond value)
	Replaces all entries with a key equivalent to key with a single copy of the key/value pair (key, value). More...
object	getKeys ()
object	keys ()
object	getValues ()
object	getValues (Bond key)
object	values ()
object	getEntries ()
object	items ()
int	getNumEntries (Bond key)
	Returns the number of entries with the specified key. More...
int	removeEntries (Bond key)
	Removes all entries with the specified key from the map. More...
None	insertEntry (Bond key, Bond value)
	Inserts a new entry with specified key and value into the map. More...
int	__len__ ()
Bond	__getitem__ (Bond key)
None	__setitem__ (Bond key, Bond value)
bool	__delitem__ (Bond key)
int	__contains__ (Bond key)
	Returns the result of the membership test operation key in self. More...

Properties
	objectID = property(getObjectID)
	size = property(getSize)

Detailed Description

A data type for the storage and lookup of arbitrary bond to bond mappings.

Bonds mappings are stored as pairs of references to the mapped Chem.Bond objects. Mappings do not have to be unique and multiple mappings of a given bond to other bonds are possible. If a mapping entry for a particular bond does not exist, the methods BondMapping.getValue() and BondMapping.operator[]() return a None reference to indicate that the lookup of the mapped bond has failed.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.BondMapping.__init__

(

BondMapping

mapping

)

Initializes a copy of the BondMapping instance mapping.

Parameters

mapping

The BondMapping instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.BondMapping.getObjectID

(

)

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

Different Python BondMapping 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 BondMapping 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.BondMapping.getSize

(

)

Returns the size (number of entries) of the map.

Returns

The size of the map.

isEmpty()

bool CDPL.Chem.BondMapping.isEmpty

(

)

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

Returns

True if the map is empty, and False otherwise.

assign()

BondMapping CDPL.Chem.BondMapping.assign

(

BondMapping

map

)

Replaces the current state of self with a copy of the state of the BondMapping instance map.

Parameters

map	The BondMapping instance to copy.

Returns

self

getValue() [1/2]

Bond CDPL.Chem.BondMapping.getValue

(

Bond

key

)

Returns a reference to the first value associated with the specified key.

If the map contains the specified entry, a reference to the associated value is returned. If the map does not contain the entry and default values are enabled (that is, the template parameter AllowDefValues is True), a reference to a default constructed value object is returned. Otherwise, Base.ItemNotFound is thrown to indicate the error.

Parameters

key	The key associated with the requested value.

Returns

A reference to the requested value.

Exceptions

Base.ItemNotFound

if AllowDefValues is False and the map does not contain an entry with the specified key.

See also

getValue(const Key&) const

getValue() [2/2]

Bond CDPL.Chem.BondMapping.getValue	(	Bond	key,
		Bond	def_value
	)

Returns a reference to the first value associated with the specified key, or the value given by the second argument if an entry with the given key does not exist.

If the map contains an entry with the specified key, a reference to the associated value is returned. If the map does not contain the entry, the second argument def_value is returned.

Parameters

key	The key associated with the requested value.
def_value	The value which is returned if the specified entry does not exist.

Returns

A reference to the requested or default value.

removeEntry()

bool CDPL.Chem.BondMapping.removeEntry

(

Bond

key

)

Removes the first entry with the specified key from the map.

Parameters

key	The key specifying the entry to remove.

setEntry()

None CDPL.Chem.BondMapping.setEntry	(	Bond	key,
		Bond	value
	)

Replaces all entries with a key equivalent to key with a single copy of the key/value pair (key, value).

If no entries with a key equivalent to the specified key exist, setEntry(k, v) is equivalent to insertEntry(k, v).

Parameters

key	The key of the entries to replace.
value	The value associated with key.

Returns

An iterator that points to the entry with a key that is equivalent to the specified key.

getKeys()

object CDPL.Chem.BondMapping.getKeys

(

)

Returns

keys()

object CDPL.Chem.BondMapping.keys

(

)

Returns

getValues() [1/2]

object CDPL.Chem.BondMapping.getValues

(

)

Returns

getValues() [2/2]

object CDPL.Chem.BondMapping.getValues

(

Bond

key

)

Parameters

key

Returns

values()

object CDPL.Chem.BondMapping.values

(

)

Returns

getEntries()

object CDPL.Chem.BondMapping.getEntries

(

)

Returns

items()

object CDPL.Chem.BondMapping.items

(

)

Returns

getNumEntries()

int CDPL.Chem.BondMapping.getNumEntries

(

Bond

key

)

Returns the number of entries with the specified key.

Parameters

key	The key of the entries to count.

Returns

The number of entries with the specified key.

removeEntries()

int CDPL.Chem.BondMapping.removeEntries

(

Bond

key

)

Removes all entries with the specified key from the map.

Parameters

key	The key specifying the entries to remove.

Returns

The number of removed entries.

insertEntry()

None CDPL.Chem.BondMapping.insertEntry	(	Bond	key,
		Bond	value
	)

Inserts a new entry with specified key and value into the map.

Parameters

key	The key of the entry to insert.
value	The value associated with key

Returns

An iterator pointing to the inserted entry.

__len__()

int CDPL.Chem.BondMapping.__len__

(

)

Returns

__getitem__()

Bond CDPL.Chem.BondMapping.__getitem__

(

Bond

key

)

Parameters

key

Returns

__setitem__()

None CDPL.Chem.BondMapping.__setitem__	(	Bond	key,
		Bond	value
	)

Parameters

key
value

__delitem__()

bool CDPL.Chem.BondMapping.__delitem__

(

Bond

key

)

Parameters

key

Returns

__contains__()

int CDPL.Chem.BondMapping.__contains__

(

Bond

key

)

Returns the result of the membership test operation key in self.

Parameters

key	The value to test for membership.

Returns

The result of the membership test operation.