r17078 - in /branches/interatomic: generic_fns/interatomic.py specific_fns/n_state_model.py -- June 27, 2012 - 17:50

Author: bugman
Date: Wed Jun 27 17:50:45 2012
New Revision: 17078

URL: http://svn.gna.org/viewcvs/relax?rev=17078&view=rev
Log:
The interatomic_loop() now skips deselected containers if the new 'selected' 
flag is True.

This should speed up the function and simplify its usage.


Modified:
    branches/interatomic/generic_fns/interatomic.py
    branches/interatomic/specific_fns/n_state_model.py

Modified: branches/interatomic/generic_fns/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/interatomic.py?rev=17078&r1=17077&r2=17078&view=diff
==============================================================================
--- branches/interatomic/generic_fns/interatomic.py (original)
+++ branches/interatomic/generic_fns/interatomic.py Wed Jun 27 17:50:45 2012
@@ -158,7 +158,7 @@
     return True
 
 
-def interatomic_loop(selection1=None, selection2=None, pipe=None):
+def interatomic_loop(selection1=None, selection2=None, pipe=None, 
selected=True):
     """Generator function for looping over all the interatomic data 
containers.
 
     @keyword selection1:    The optional spin ID selection of the first atom.
@@ -167,6 +167,8 @@
     @type selection2:       str
     @keyword pipe:          The data pipe containing the spin.  Defaults to 
the current data pipe.
     @type pipe:             str
+    @keyword selected:      A flag which if True will only return selected 
interatomic data containers.
+    @type selected:         bool
     """
 
     # The data pipe.
@@ -190,6 +192,10 @@
 
     # Loop over the containers, yielding them.
     for i in range(len(dp.interatomic)):
+        # Skip deselected containers.
+        if selected and not dp.interatomic[i].select:
+            continue
+
         # Aliases.
         interatom = dp.interatomic[i]
         mol_index1, res_index1, spin_index1 = 
cdp.mol._spin_id_lookup[interatom.spin_id1]

Modified: branches/interatomic/specific_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/n_state_model.py?rev=17078&r1=17077&r2=17078&view=diff
==============================================================================
--- branches/interatomic/specific_fns/n_state_model.py (original)
+++ branches/interatomic/specific_fns/n_state_model.py Wed Jun 27 17:50:45 
2012
@@ -833,10 +833,6 @@
             # Interatomic data container loop.
             rdc_index = 0
             for interatom in interatomic_loop():
-                # Skip deselected containers.
-                if not interatom.select:
-                    continue
-
                 # Containers with RDC data.
                 if rdc_flag and hasattr(interatom, 'rdc'):
                     # Initialise the data structure if necessary.