Class MoleculeList

List type data container for the molecule specific data.

Instance Methods

new empty list __init__(self)
Set up the first molecule data container.

__repr__(self)
The string representation of the object.

add_item(self, mol_name=None, mol_type=None)
Append an empty MoleculeContainer to the MoleculeList.

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

from_xml(self, mol_nodes, file_version=None)
Recreate a molecule list data structure from the XML molecule nodes.

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

Inherited from list: __add__, __contains__, __delitem__, __delslice__, __eq__, __ge__, __getattribute__, __getitem__, __getslice__, __gt__, __iadd__, __imul__, __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

__init__(self)
(Constructor)

Set up the first molecule data container.

Returns: new empty list

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 MoleculeList object is empty.

Returns: bool

True if this list only has one MoleculeContainer and the molecule name has not been set, False otherwise.

from_xml(self, mol_nodes, file_version=None)

Recreate a molecule list data structure from the XML molecule nodes.

Parameters:

• mol_nodes (xml.dom.minicompat.NodeList instance) - The molecule XML nodes.
• file_version (str) - The relax version used to create the XML file.

to_xml(self, doc, element)

Create XML elements for each molecule.

Parameters:

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