The container for the molecular information.
The structural data object for this class is a container possessing a
number of different arrays corresponding to different structural
information. These objects include:
All arrays should be of equal length so that an atom index can
retrieve all the corresponding data. Only the atom identification string
is compulsory, all other arrays can contain None.
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__init__(self)
Initialise the molecular container. |
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int
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str or None
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list of str
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int
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atom_add(self,
atom_name=None,
res_name=None,
res_num=None,
pos=[ None, None, None] ,
element=None,
atom_num=None,
chain_id=None,
segment_id=None,
pdb_record=None)
Method for adding an atom to the structural data object. |
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atom_connect(self,
index1=None,
index2=None)
Method for connecting two atoms within the data structure object. |
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fill_object_from_pdb(self,
records,
alt_loc_select=None)
Method for generating a complete Structure_container object from the
given PDB records. |
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from_xml(self,
mol_node,
file_version=1)
Recreate the MolContainer from the XML molecule node. |
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is_empty(self)
Check if the container is empty. |
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int
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merge(self,
mol_cont=None)
Merge the contents of the given molecule container into here. |
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to_xml(self,
doc,
element)
Create XML elements for the contents of this molecule container. |
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