r18660 - /trunk/generic_fns/structure/internal.py -- March 06, 2013 - 17:37

Author: bugman
Date: Wed Mar  6 17:37:24 2013
New Revision: 18660

URL: http://svn.gna.org/viewcvs/relax?rev=18660&view=rev
Log:
Bug fix for the XYZ 3D structure file reader.

The atom name is now correctly set up for each atom in the file.  The element 
type setting has also
been simplified.


Modified:
    trunk/generic_fns/structure/internal.py

Modified: trunk/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/structure/internal.py?rev=18660&r1=18659&r2=18660&view=diff
==============================================================================
--- trunk/generic_fns/structure/internal.py (original)
+++ trunk/generic_fns/structure/internal.py Wed Mar  6 17:37:24 2013
@@ -2257,13 +2257,8 @@
 
             # Add the atom.
             if len(record) == 4:
-                # Attempt at determining the element, if missing.
-                element = record[0]
-                if not element:
-                    element = self._det_pdb_element(record[2])
-
                 # Add.
-                self.atom_add(atom_num=atom_number, pos=[record[1], 
record[2], record[3]], element=element)
+                self.atom_add(atom_name=record[0], atom_num=atom_number, 
pos=[record[1], record[2], record[3]], element=record[0])
 
                 # Increment of atom number
                 atom_number = atom_number + 1