r5833 - /1.3/generic_fns/structure/main.py -- April 20, 2008 - 12:45

Author: bugman
Date: Sun Apr 20 12:45:08 2008
New Revision: 5833

URL: http://svn.gna.org/viewcvs/relax?rev=5833&view=rev
Log:
Added the structural API atom_loop() call to the vectors() function.


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=5833&r1=5832&r2=5833&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Sun Apr 20 12:45:08 2008
@@ -222,10 +222,37 @@
 
     # Print out.
     if verbosity:
-        if cdp.structure.num_str() > 1:
+        if cdp.structure.num_models() > 1:
             print "\nCalculating and averaging the unit XH vectors from all 
structures."
         else:
             print "\nCalculating the unit XH vectors from the structure."
+
+    # Loop over all the structural data.
+    for atom in cdp.structure.atom_loop(atom_id=spin_id, 
model_num_flag=True, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, atom_num_flag=True, atom_name_flag=True, 
element_flag=True, pos_flag=True):
+        # Unpack the data.
+        model_num, mol_name, res_num, res_name, atom_num, atom_name, 
element, pos = atom
+
+        # The spin identification string.
+        spin_id = ''
+        if mol_name != None:
+            spin_id = spin_id + '#' + mol_name
+        if res_num != None and res_name != None:
+            spin_id = spin_id + ':' + `res_num` + '&:' + res_name
+        elif res_num != None:
+            spin_id = spin_id + ':' + `res_num`
+        elif res_name != None:
+            spin_id = spin_id + ':' + res_name
+        if atom_num != None and atom_name != None:
+            spin_id = spin_id + '@' + `atom_num` + '&@' + atom_name
+        elif atom_num != None:
+            spin_id = spin_id + '@' + `atom_num`
+        elif atom_name != None:
+            spin_id = spin_id + '@' + atom_name
+
+        # Get the corresponding spin.
+        spin = return_spin(selection=spin_id)
+
+    return
 
     # Loop over the sequence.
     for spin in spin_loop(spin_id):