r17055 - in /branches/interatomic: data/interatomic.py generic_fns/interatomic.py -- June 25, 2012 - 16:24

Author: bugman
Date: Mon Jun 25 16:24:21 2012
New Revision: 17055

URL: http://svn.gna.org/viewcvs/relax?rev=17055&view=rev
Log:
Modified InteratomContainer.id_match() to handle a single spin ID and to 
match to all unique IDs.

This uses the spin container _spin_ids list private metadata structure.


Modified:
    branches/interatomic/data/interatomic.py
    branches/interatomic/generic_fns/interatomic.py

Modified: branches/interatomic/data/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/data/interatomic.py?rev=17055&r1=17054&r2=17055&view=diff
==============================================================================
--- branches/interatomic/data/interatomic.py (original)
+++ branches/interatomic/data/interatomic.py Mon Jun 25 16:24:21 2012
@@ -82,22 +82,25 @@
         return text
 
 
-    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.spin_id1 and spin_id2 == self.spin_id2:
+    def id_match(self, spin_id):
+        """Test if the spin ID matches one of the two spins of the current 
container.
+
+        @param spin_id:     The spin ID string of the first atom.
+        @type spin_id:      str
+        @return:            True if the spin ID matches one of the two 
spins, False otherwise.
+        @rtype:             bool
+        """
+
+        # Get the spin containers.
+        spin1 = generic_fns.mol_res_spin.return_spin(self.spin_id1)
+        spin2 = generic_fns.mol_res_spin.return_spin(self.spin_id2)
+
+        # Check if the ID is in the private metadata list.
+        if spin_id in spin1._spin_ids or spin_id in spin2._spin_ids:
             return True
-        elif spin_id1 == self.spin_id2 and spin_id2 == self.spin_id1:
-            return True
-        else:
-            return False
+
+        # Nothing found.
+        return False
 
 
     def is_empty(self):
@@ -162,7 +165,7 @@
 
         # Check if the two spin ID have already been added.
         for i in range(len(self)):
-            if self[i].id_match(spin_id1, spin_id2):
+            if self[i].id_match(spin_id1) and self[i].id_match(spin_id2):
                 raise RelaxError("The spin pair %s and %s have already been 
added." % (spin_id1, spin_id2))
 
         # Append a new InteratomContainer.

Modified: branches/interatomic/generic_fns/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/interatomic.py?rev=17055&r1=17054&r2=17055&view=diff
==============================================================================
--- branches/interatomic/generic_fns/interatomic.py (original)
+++ branches/interatomic/generic_fns/interatomic.py Mon Jun 25 16:24:21 2012
@@ -205,7 +205,7 @@
 
     # Return the matching container.
     for i in range(len(dp.interatomic)):
-        if dp.interatomic[i].id_match(spin_id1, spin_id2):
+        if dp.interatomic[i].id_match(spin_id1) and 
dp.interatomic[i].id_match(spin_id2):
             return dp.interatomic[i]
 
     # No matchs.