CDPL.MolProp.ElementHistogram Class Reference

A data type for the storage of element histograms of chemical compounds. More...

Inheritance diagram for CDPL.MolProp.ElementHistogram:

Public Member Functions
None	__init__ ()
	Creates an empty map.
None	__init__ (ElementHistogram hist)
	Initializes a copy of the ElementHistogram instance hist. 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.
ElementHistogram	assign (ElementHistogram map)
	Replaces the current state of self with a copy of the state of the ElementHistogram instance map. More...
int	getValue (int key)
	Returns a reference to the value associated with the specified key. More...
int	getValue (int key, int def_value)
	Returns a reference to the value associated with the specified key, or the value given by the second argument if the specified entry does not exist. More...
bool	removeEntry (int key)
	Removes the entry specified by key from the map. More...
None	setEntry (int key, int value)
	Inserts a new entry or updates the value of an existing entry with the specified key and value. More...
object	getKeys ()
object	keys ()
object	getValues ()
object	values ()
object	getEntries ()
object	items ()
bool	containsEntry (int key)
	Tells whether the map contains an entry with the specified key. More...
bool	insertEntry (int key, int value)
	Tries to insert a new entry with specified key and value into the map. More...
int	__len__ ()
int	__getitem__ (int key)
None	__setitem__ (int key, int value)
bool	__delitem__ (int key)
bool	__contains__ (int key)
	Returns the result of the membership test operation key in self. More...
bool	__eq__ (object hist)
	Returns the result of the comparison operation self == hist. More...
bool	__ne__ (object hist)
	Returns the result of the comparison operation self != hist. More...
bool	__le__ (object hist)
	Returns the result of the comparison operation self <= hist. More...
bool	__ge__ (object hist)
	Returns the result of the comparison operation self >= hist. More...
bool	__lt__ (object hist)
	Returns the result of the comparison operation self < hist. More...
bool	__gt__ (object hist)
	Returns the result of the comparison operation self > hist. More...

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

Detailed Description

A data type for the storage of element histograms of chemical compounds.

ElementHistogram is an unique associative map where the keys specify the atom type (defined in namespace Chem.AtomType) of the chemical elements and the mapped integer values correspond to the element frequencies.

Constructor & Destructor Documentation

__init__()

None CDPL.MolProp.ElementHistogram.__init__

(

ElementHistogram

hist

)

Initializes a copy of the ElementHistogram instance hist.

Parameters

hist	The ElementHistogram instance to copy.

Member Function Documentation

getObjectID()

int CDPL.MolProp.ElementHistogram.getObjectID

(

)

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

Different Python ElementHistogram 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 ElementHistogram 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.MolProp.ElementHistogram.getSize

(

)

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

Returns

The size of the map.

isEmpty()

bool CDPL.MolProp.ElementHistogram.isEmpty

(

)

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

Returns

True if the map is empty, and False otherwise.

assign()

ElementHistogram CDPL.MolProp.ElementHistogram.assign

(

ElementHistogram

map

)

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

Parameters

map	The ElementHistogram instance to copy.

Returns

self

getValue() [1/2]

int CDPL.MolProp.ElementHistogram.getValue

(

int

key

)

Returns a reference to the 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.

getValue() [2/2]

int CDPL.MolProp.ElementHistogram.getValue	(	int	key,
		int	def_value
	)

Returns a reference to the value associated with the specified key, or the value given by the second argument if the specified entry 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.MolProp.ElementHistogram.removeEntry

(

int

key

)

Removes the entry specified by key from the map.

Parameters

key	The key specifying the entry to remove.

setEntry()

None CDPL.MolProp.ElementHistogram.setEntry	(	int	key,
		int	value
	)

Inserts a new entry or updates the value of an existing entry with the specified key and value.

If the map does not already contain an entry whose key is the same as key then a new entry will be created. Otherwise, the value of the existing entry is updated with value. The return value is a dereferenceable iterator that points to the newly inserted or updated entry whose key is equivalent to the specified key.

Parameters

key	The key of the entry to insert or update.
value	The value to be associated with key.

Returns

An iterator that points to the newly inserted or updated entry.

getKeys()

object CDPL.MolProp.ElementHistogram.getKeys

(

)

Returns

keys()

object CDPL.MolProp.ElementHistogram.keys

(

)

Returns

getValues()

object CDPL.MolProp.ElementHistogram.getValues

(

)

Returns

values()

object CDPL.MolProp.ElementHistogram.values

(

)

Returns

getEntries()

object CDPL.MolProp.ElementHistogram.getEntries

(

)

Returns

items()

object CDPL.MolProp.ElementHistogram.items

(

)

Returns

containsEntry()

bool CDPL.MolProp.ElementHistogram.containsEntry

(

int

key

)

Tells whether the map contains an entry with the specified key.

Parameters

key	The key specifying the entry.

Returns

True if the map contains the specified entry, and False otherwise.

insertEntry()

bool CDPL.MolProp.ElementHistogram.insertEntry	(	int	key,
		int	value
	)

Tries to insert a new entry with specified key and value into the map.

Inserts a new entry if and only if the map does not already contain an entry whose key is the same as the specified key. The return value is a pair P. P.first is an iterator pointing to the entry whose key is the same as the specified key. P.second is a boolean value which is True if item was actually inserted, and False if the map already contained an entry with the specified key.

Parameters

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

Returns

A std::pair consisting of an iterator pointing to an entry whose key is the same as key and a boolean value, which is True if the insertion of item was successful (an entry with the specified key did not already exist), and False otherwise.

__len__()

int CDPL.MolProp.ElementHistogram.__len__

(

)

Returns

__getitem__()

int CDPL.MolProp.ElementHistogram.__getitem__

(

int

key

)

Parameters

key

Returns

__setitem__()

None CDPL.MolProp.ElementHistogram.__setitem__	(	int	key,
		int	value
	)

Parameters

key
value

__delitem__()

bool CDPL.MolProp.ElementHistogram.__delitem__

(

int

key

)

Parameters

key

Returns

__contains__()

bool CDPL.MolProp.ElementHistogram.__contains__

(

int

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.

__eq__()

bool CDPL.MolProp.ElementHistogram.__eq__

(

object

hist

)

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

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.

__ne__()

bool CDPL.MolProp.ElementHistogram.__ne__

(

object

hist

)

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

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.

__le__()

bool CDPL.MolProp.ElementHistogram.__le__

(

object

hist

)

Returns the result of the comparison operation self <= hist.

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.

__ge__()

bool CDPL.MolProp.ElementHistogram.__ge__

(

object

hist

)

Returns the result of the comparison operation self >= hist.

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.

__lt__()

bool CDPL.MolProp.ElementHistogram.__lt__

(

object

hist

)

Returns the result of the comparison operation self < hist.

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.

__gt__()

bool CDPL.MolProp.ElementHistogram.__gt__

(

object

hist

)

Returns the result of the comparison operation self > hist.

Parameters

hist	The object instance to be compared with.

Returns

The result of the comparison operation.