r18477 - /trunk/generic_fns/structure/main.py -- February 18, 2013 - 12:05

Author: bugman
Date: Mon Feb 18 12:05:01 2013
New Revision: 18477

URL: http://svn.gna.org/viewcvs/relax?rev=18477&view=rev
Log:
Fixes for the structure.delete user function.

This can now handle no data being present, the spin and interatomic data 
containers are now have
their structural data properly deleted, and printouts have been added so the 
user knows what has
happened.


Modified:
    trunk/generic_fns/structure/main.py

Modified: trunk/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/structure/main.py?rev=18477&r1=18476&r2=18477&view=diff
==============================================================================
--- trunk/generic_fns/structure/main.py (original)
+++ trunk/generic_fns/structure/main.py Mon Feb 18 12:05:01 2013
@@ -31,6 +31,7 @@
 
 # relax module imports.
 from generic_fns import molmol, relax_re
+from generic_fns.interatomic import interatomic_loop
 from generic_fns.mol_res_spin import create_spin, exists_mol_res_spin_data, 
generate_spin_id, linear_ave, return_molecule, return_residue, return_spin, 
spin_loop
 from generic_fns import pipes
 from generic_fns.structure.api_base import Displacements
@@ -105,19 +106,23 @@
     pipes.test()
 
     # Run the object method.
-    cdp.structure.delete()
+    if hasattr(cdp, 'structure'):
+        print("Deleting all structural data from the current pipe.")
+        cdp.structure.delete()
 
     # Then remove any spin specific structural info.
+    print("Deleting all spin specific structural info.")
     for spin in spin_loop():
         # Delete positional information.
         if hasattr(spin, 'pos'):
             del spin.pos
 
+    # Then remove any interatomic vector structural info.
+    print("Deleting all interatomic vectors.")
+    for interatom in interatomic_loop():
         # Delete bond vectors.
-        if hasattr(spin, 'bond_vect'):
-            del spin.bond_vect
-        if hasattr(spin, 'xh_vect'):
-            del spin.xh_vect
+        if hasattr(interatom, 'vector'):
+            del interatom.vector
 
 
 def displacement(model_from=None, model_to=None, atom_id=None, 
centroid=None):