Author: bugman
Date: Mon Jan 19 13:48:09 2009
New Revision: 8523
URL: http://svn.gna.org/viewcvs/relax?rev=8523&view=rev
Log:
Fixes for the MolContainer.is_empty() method.
Modified:
branches/multi_structure/generic_fns/structure/internal.py
Modified: branches/multi_structure/generic_fns/structure/internal.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/internal.py?rev=8523&r1=8522&r2=8523&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/internal.py (original)
+++ branches/multi_structure/generic_fns/structure/internal.py Mon Jan 19
13:48:09 2009
@@ -1363,53 +1363,40 @@
if hasattr(self, 'file_mol_num'): return False
if hasattr(self, 'file_model'): return False
- # The atom num (array of int).
- if not atom_num == []:
- return False
-
- # The atom name (array of str).
- if not atom_name == []:
- return False
-
- # The bonded atom indices (array of arrays of int).
- if not bonded == []:
- return False
-
- # The chain ID (array of str).
- if not chain_id == []:
- return False
-
- # The element symbol (array of str).
- if not element == []:
- return False
-
- # The optional PDB record name (array of str).
- if not pdb_record == []:
- return False
-
- # The residue name (array of str).
- if not res_name == []:
- return False
-
- # The residue number (array of int).
- if not res_num == []:
- return False
-
- # The segment ID (array of int).
- if not seg_id == []:
- return False
-
- # The x coordinate (array of float).
- if not x == []:
- return False
-
- # The y coordinate (array of float).
- if not y == []:
- return False
-
- # The z coordinate (array of float).
- if not z == []:
- return False
+ # Internal data structures.
+ if not self.atom_num == []: return False
+ if not self.atom_name == []: return False
+ if not self.bonded == []: return False
+ if not self.chain_id == []: return False
+ if not self.element == []: return False
+ if not self.pdb_record == []: return False
+ if not self.res_name == []: return False
+ if not self.res_num == []: return False
+ if not self.seg_id == []: return False
+ if not self.x == []: return False
+ if not self.y == []: return False
+ if not self.z == []: return False
# Ok, now this thing must be empty.
return True
+
+
+ def to_xml(self, doc, element):
+ """Create XML elements for the contents of this molecule container.
+
+ @param doc: The XML document object.
+ @type doc: xml.dom.minidom.Document instance
+ @param element: The element to add the molecule XML elements to.
+ @type element: XML element object
+ """
+
+ # Create an XML element for this molecule and add it to the higher
level element.
+ mol_element = doc.createElement('mol')
+ element.appendChild(mol_element)
+
+ # Set the molecule attributes.
+ mol_element.setAttribute('desc', 'Molecule container')
+ mol_element.setAttribute('name', str(self.mol_name))
+
+ # Add all simple python objects within the MolContainer to the XML
element.
+ fill_object_contents(doc, mol_element, object=self,
blacklist=self.__class__.__dict__.keys())
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