r5591 - /1.3/generic_fns/structure/scientific.py -- April 11, 2008 - 17:35

Author: bugman
Date: Fri Apr 11 17:35:45 2008
New Revision: 5591

URL: http://svn.gna.org/viewcvs/relax?rev=5591&view=rev
Log:
Fixes for the looping over non-protein/RNA/DNA residues.


Modified:
    1.3/generic_fns/structure/scientific.py

Modified: 1.3/generic_fns/structure/scientific.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/scientific.py?rev=5591&r1=5590&r2=5591&view=diff
==============================================================================
--- 1.3/generic_fns/structure/scientific.py (original)
+++ 1.3/generic_fns/structure/scientific.py Fri Apr 11 17:35:45 2008
@@ -104,9 +104,8 @@
         # Other molecules.
         if struct.molecules:
             for key in struct.molecules:
-                for mol in struct.molecules[key]:
-                    # Yield the molecule and its name.
-                    yield mol, key, 'other'
+                # Yield the molecule and its name.
+                yield struct.molecules[key], key, 'other'
 
 
     def __residue_loop(self, mol, mol_type, residues):
@@ -140,6 +139,15 @@
                 # Yield the residue info.
                 yield res, res_num, res_name
 
+        # Other molecules.
+        else:
+            for res in mol:
+                # Skip non-matching residues.
+                if residues and not (res.name in residues or res.number in 
residues):
+                    continue
+
+                # Yield the residue info.
+                yield res, res.number, res.name
 
 
     def atom_loop(self, atom_id=None, mol_name_flag=False, 
res_num_flag=False, res_name_flag=False, atom_num_flag=False, 
atom_name_flag=False, element_flag=False, pos_flag=False):
@@ -192,6 +200,8 @@
                         element = atom.properties['element']
                         pos = atom.position.array
 
+                        print mol_name, res_num, res_name, atom_num, 
atom_name
+
                         # Skip non-matching atoms.
                         if atom_token and not (atom_name in atoms or 
atom_num in atoms):
                             continue