r5842 - /1.3/generic_fns/structure/main.py -- April 20, 2008 - 14:31

Author: bugman
Date: Sun Apr 20 14:30:59 2008
New Revision: 5842

URL: http://svn.gna.org/viewcvs/relax?rev=5842&view=rev
Log:
Started to recode the vectors() function.

The structural API atom_loop() approach is completely wrong, so the 
spin_loop() will be used
instead.


Modified:
    1.3/generic_fns/structure/main.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=5842&r1=5841&r2=5842&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Sun Apr 20 14:30:59 2008
@@ -229,6 +229,19 @@
         else:
             print "\nCalculating the unit XH vectors from the structure."
 
+    # Loop over the spins.
+    for spin, mol_name, res_num, res_name in spin_loop(selection=spin_id, 
full_info=True):
+        # Skip deselected spins.
+        if not spin.select:
+            continue
+
+        # The spin identification string.
+        spin_id = generate_spin_id(mol_name, res_num, res_name, spin.num, 
spin.name)
+
+        # Get the attached proton.
+        atom_num, atom_name, element, pos = 
cdp.structure.attached_atom(atom_id=atom_id, attached_atom=proton)
+
+
     # Loop over all the structural data.
     first_model = None
     spin_list = []