CDPL.MolProp.MassComposition Class Reference

Data type for the storage of mass percent compositions of chemical compounds. More...

Inheritance diagram for CDPL.MolProp.MassComposition:

Public Member Functions
None	__init__ ()
	Initializes the MassComposition instance.
None	__init__ (MassComposition mass_comp)
	Initializes a copy of the MassComposition instance mass_comp. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
int	getSize ()
bool	isEmpty ()
None	clear ()
MassComposition	assign (MassComposition map)
	Replaces the current state of self with a copy of the state of the MassComposition instance map. More...
float	getValue (int key)
float	getValue (int key, float def_value)
bool	removeEntry (int key)
None	setEntry (int key, float value)
object	getKeys ()
object	keys ()
object	getValues ()
object	values ()
object	getEntries ()
object	items ()
bool	containsEntry (int key)
bool	insertEntry (int key, float value)
int	__len__ ()
float	__getitem__ (int key)
None	__setitem__ (int key, float value)
bool	__delitem__ (int key)
bool	__contains__ (int key)
	Returns the result of the membership test operation key in self. More...
bool	__eq__ (object mass_comp)
	Returns the result of the comparison operation self == mass_comp. More...
bool	__ne__ (object mass_comp)
	Returns the result of the comparison operation self != mass_comp. More...
bool	__le__ (object mass_comp)
	Returns the result of the comparison operation self <= mass_comp. More...
bool	__ge__ (object mass_comp)
	Returns the result of the comparison operation self >= mass_comp. More...
bool	__lt__ (object mass_comp)
	Returns the result of the comparison operation self < mass_comp. More...
bool	__gt__ (object mass_comp)
	Returns the result of the comparison operation self > mass_comp. More...

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

Detailed Description

Data type for the storage of mass percent compositions of chemical compounds.

MassComposition is a unique associative map where the keys specify the atom type (defined in namespace Chem.AtomType) of the chemical elements and the mapped floating-point values correspond to the percentage contribution of the elements to the total mass of the compound.

Constructor & Destructor Documentation

__init__()

None CDPL.MolProp.MassComposition.__init__

(

MassComposition

mass_comp

)

Initializes a copy of the MassComposition instance mass_comp.

Parameters

mass_comp

The MassComposition instance to copy.

Member Function Documentation

getObjectID()

int CDPL.MolProp.MassComposition.getObjectID

(

)

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

Different Python MassComposition 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 MassComposition 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.MassComposition.getSize

(

)

Returns

isEmpty()

bool CDPL.MolProp.MassComposition.isEmpty

(

)

Returns

assign()

MassComposition CDPL.MolProp.MassComposition.assign

(

MassComposition

map

)

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

Parameters

map	The MassComposition instance to copy.

Returns

self

getValue() [1/2]

float CDPL.MolProp.MassComposition.getValue

(

int

key

)

Parameters

key

Returns

getValue() [2/2]

float CDPL.MolProp.MassComposition.getValue	(	int	key,
		float	def_value
	)

Parameters

key
def_value

Returns

removeEntry()

bool CDPL.MolProp.MassComposition.removeEntry

(

int

key

)

Parameters

key

Returns

setEntry()

None CDPL.MolProp.MassComposition.setEntry	(	int	key,
		float	value
	)

Parameters

key
value

getKeys()

object CDPL.MolProp.MassComposition.getKeys

(

)

Returns

keys()

object CDPL.MolProp.MassComposition.keys

(

)

Returns

getValues()

object CDPL.MolProp.MassComposition.getValues

(

)

Returns

values()

object CDPL.MolProp.MassComposition.values

(

)

Returns

getEntries()

object CDPL.MolProp.MassComposition.getEntries

(

)

Returns

items()

object CDPL.MolProp.MassComposition.items

(

)

Returns

containsEntry()

bool CDPL.MolProp.MassComposition.containsEntry

(

int

key

)

Parameters

key

Returns

insertEntry()

bool CDPL.MolProp.MassComposition.insertEntry	(	int	key,
		float	value
	)

Parameters

key
value

Returns

__len__()

int CDPL.MolProp.MassComposition.__len__

(

)

Returns

__getitem__()

float CDPL.MolProp.MassComposition.__getitem__

(

int

key

)

Parameters

key

Returns

__setitem__()

None CDPL.MolProp.MassComposition.__setitem__	(	int	key,
		float	value
	)

Parameters

key
value

__delitem__()

bool CDPL.MolProp.MassComposition.__delitem__

(

int

key

)

Parameters

key

Returns

__contains__()

bool CDPL.MolProp.MassComposition.__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.MassComposition.__eq__

(

object

mass_comp

)

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

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.

__ne__()

bool CDPL.MolProp.MassComposition.__ne__

(

object

mass_comp

)

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

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.

__le__()

bool CDPL.MolProp.MassComposition.__le__

(

object

mass_comp

)

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

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.

__ge__()

bool CDPL.MolProp.MassComposition.__ge__

(

object

mass_comp

)

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

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.

__lt__()

bool CDPL.MolProp.MassComposition.__lt__

(

object

mass_comp

)

Returns the result of the comparison operation self < mass_comp.

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.

__gt__()

bool CDPL.MolProp.MassComposition.__gt__

(

object

mass_comp

)

Returns the result of the comparison operation self > mass_comp.

Parameters

mass_comp

The object instance to be compared with.

Returns

The result of the comparison operation.