r16859 - /branches/interatomic/data/interatomic.py -- June 11, 2012 - 20:41

Author: bugman
Date: Mon Jun 11 20:41:25 2012
New Revision: 16859

URL: http://svn.gna.org/viewcvs/relax?rev=16859&view=rev
Log:
Created the InteratomContainer.id_match() method for checking the spin IDs in 
both directions for a match.


Modified:
    branches/interatomic/data/interatomic.py

Modified: branches/interatomic/data/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/data/interatomic.py?rev=16859&r1=16858&r2=16859&view=diff
==============================================================================
--- branches/interatomic/data/interatomic.py (original)
+++ branches/interatomic/data/interatomic.py Mon Jun 11 20:41:25 2012
@@ -139,8 +139,7 @@
 
         # Check if the two spin ID have already been added.
         for i in range(len(self)):
-            # Check the IDs in both directions.
-            if (spin_id1 == self[i].spin_id1 and spin_id2 == 
self[i].spin_id2) or (spin_id1 == self[i].spin_id2 and spin_id2 == 
self[i].spin_id1):
+            if self.id_match(spin_id1, spin_id2):
                 raise RelaxError("The spin pair %s and %s have already been 
added." % (spin_id1, spin_id2))
 
         # Append a new InteratomContainer.
@@ -184,6 +183,24 @@
 
             # Recreate the current container.
             xml_to_object(interatom_node, self[-1], 
file_version=file_version)
+
+
+    def id_match(self, spin_id1, spin_id2):
+        """Test if the two spin IDs match the current container (both ways).
+
+        @param spin_id1:    The spin ID string of the first atom.
+        @type spin_id1:     str
+        @param spin_id2:    The spin ID string of the first atom.
+        @type spin_id2:     str
+        """
+
+        # Check the IDs in both directions.
+        if spin_id1 == self[i].spin_id1 and spin_id2 == self[i].spin_id2:
+            return True
+        elif spin_id1 == self[i].spin_id2 and spin_id2 == self[i].spin_id1:
+            return True
+        else:
+            return False
 
 
     def to_xml(self, doc, element):