r17063 - /branches/interatomic/generic_fns/interatomic.py -- June 26, 2012 - 17:32

Author: bugman
Date: Tue Jun 26 17:32:09 2012
New Revision: 17063

URL: http://svn.gna.org/viewcvs/relax?rev=17063&view=rev
Log:
Modified the interatomic_loop() function so that spin IDs can be used to 
restrict the looping.


Modified:
    branches/interatomic/generic_fns/interatomic.py

Modified: branches/interatomic/generic_fns/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/interatomic.py?rev=17063&r1=17062&r2=17063&view=diff
==============================================================================
--- branches/interatomic/generic_fns/interatomic.py (original)
+++ branches/interatomic/generic_fns/interatomic.py Tue Jun 26 17:32:09 2012
@@ -158,23 +158,51 @@
     return True
 
 
-def interatomic_loop(pipe=None):
+def interatomic_loop(selection1=None, selection2=None, pipe=None):
     """Generator function for looping over all the interatomic data 
containers.
 
-    @keyword pipe:      The data pipe containing the spin.  Defaults to the 
current data pipe.
-    @type pipe:         str
-    """
-
-    # The data pipe.
-    if pipe == None:
-        pipe = pipes.cdp_name()
-
-    # Get the data pipe.
-    dp = pipes.get_pipe(pipe)
+    @keyword selection1:    The optional spin ID selection of the first atom.
+    @type selection1:       str
+    @keyword selection2:    The optional spin ID selection of the second 
atom.
+    @type selection2:       str
+    @keyword pipe:          The data pipe containing the spin.  Defaults to 
the current data pipe.
+    @type pipe:             str
+    """
+
+    # The data pipe.
+    if pipe == None:
+        pipe = pipes.cdp_name()
+
+    # Get the data pipe.
+    dp = pipes.get_pipe(pipe)
+
+    # Parse the spin ID selection strings.
+    select_obj = None
+    select_obj1 = None
+    select_obj2 = None
+    if selection1 and selection2:
+        select_obj1 = Selection(selection1)
+        select_obj2 = Selection(selection2)
+    elif selection1:
+        select_obj = Selection(selection1)
+    elif selection2:
+        select_obj = Selection(selection2)
 
     # Loop over the containers, yielding them.
     for i in range(len(dp.interatomic)):
-        yield dp.interatomic[i]
+        # Alias.
+        interatom = dp.interatomic[i]
+
+        # Check that the selections are met.
+        if select_obj:
+            if interatom.spin_id1 not in select_obj:
+                continue
+        if select_obj1:
+            if not (interatom.spin_id1 in select_obj1 or interatom.spin_id2 
in select_obj1) or not (interatom.spin_id1 in select_obj2 or 
interatom.spin_id2 in select_obj2):
+                continue
+
+        # Return the container.
+        yield interatom
 
 
 def return_interatom(spin_id1=None, spin_id2=None, pipe=None):