type InteratomContainer

Class containing the interatomic data.

Instance Methods

__init__(self, spin_id1=None, spin_id2=None, spin_hash1=None, spin_hash2=None, select=True)
Set up the objects of the interatomic data container.

__repr__(self)
The string representation of the object.

_generate_hash(self)
Generate a unique hash for the interatomic data container.

bool is_empty(self)
Method for testing if this InteratomContainer object is empty.

Inherited from prototype.Prototype: __clone__, __deepcopy__

Method Details

__init__(self, spin_id1=None, spin_id2=None, spin_hash1=None, spin_hash2=None, select=True)
(Constructor)

Set up the objects of the interatomic data container.

Parameters:

• spin_id1 (str) - The spin ID string of the first atom.
• spin_id2 (str) - The spin ID string of the second atom.
• spin_hash1 (str) - The unique and temporary hash identifying the spin container of the first atom.
• spin_hash2 (str) - The unique and temporary hash identifying the spin container of the second atom.
• select (bool) - The selection flag.

Overrides: object.__init__

__repr__(self)
(Representation operator)

The string representation of the object.

Rather than using the standard Python conventions (either the string representation of the value or the "<...desc...>" notation), a rich-formatted description of the object is given.

Overrides: object.__repr__

is_empty(self)

Method for testing if this InteratomContainer object is empty.

Returns: bool

True if this container is empty, False otherwise.