Class InteratomList

List type data container for interatomic specific data.

Instance Methods

__repr__(self)
The string representation of the object.

InteratomContainer instance add_item(self, spin_id1=None, spin_id2=None)
Append an empty container to the list.

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

from_xml(self, interatom_nodes, file_version=None)
Recreate an interatomic list data structure from the XML spin nodes.

to_xml(self, doc, element)
Create XML elements for each spin.

Inherited from list: __add__, __contains__, __delitem__, __delslice__, __eq__, __ge__, __getattribute__, __getitem__, __getslice__, __gt__, __iadd__, __imul__, __init__, __iter__, __le__, __len__, __lt__, __mul__, __ne__, __new__, __reversed__, __rmul__, __setitem__, __setslice__, __sizeof__, append, count, extend, index, insert, pop, remove, reverse, sort

Inherited from object: __delattr__, __format__, __reduce__, __reduce_ex__, __setattr__, __str__, __subclasshook__

Class Variables

Inherited from list: __hash__

Properties

Inherited from object: __class__

Method Details

__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__

add_item(self, spin_id1=None, spin_id2=None)

Append an empty container to the list.

Parameters:

• spin_id1 (str) - The spin ID string of the first atom.
• spin_id2 (str) - The spin ID string of the first atom.

Returns: InteratomContainer instance

The new interatomic data container.

is_empty(self)

Method for testing if this InteratomList object is empty.

Returns: bool

True if this list contains no InteratomContainers, False otherwise.

from_xml(self, interatom_nodes, file_version=None)

Recreate an interatomic list data structure from the XML spin nodes.

Parameters:

• interatom_nodes (xml.dom.minicompat.NodeList instance) - The spin XML nodes.
• file_version (int) - The relax XML version of the XML file.

to_xml(self, doc, element)

Create XML elements for each spin.

Parameters:

• doc (xml.dom.minidom.Document instance) - The XML document object.
• element (XML element object) - The element to add the spin XML elements to.