r8028 - /1.3/generic_fns/structure/internal.py -- November 27, 2008 - 10:13

Author: bugman
Date: Thu Nov 27 10:12:55 2008
New Revision: 8028

URL: http://svn.gna.org/viewcvs/relax?rev=8028&view=rev
Log:
Fix for the __atom_index() method.  This is a partial fix for bug #12637 
(https://gna.org/bugs/?12637).

The struct_index of None is now handled.


Modified:
    1.3/generic_fns/structure/internal.py

Modified: 1.3/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/internal.py?rev=8028&r1=8027&r2=8028&view=diff
==============================================================================
--- 1.3/generic_fns/structure/internal.py (original)
+++ 1.3/generic_fns/structure/internal.py Thu Nov 27 10:12:55 2008
@@ -123,11 +123,17 @@
         @rtype:                 int
         """
 
-        # Loop over the atoms.
-        for i in xrange(len(self.structural_data[struct_index].atom_num)):
-            # Return the index.
-            if self.structural_data[struct_index].atom_num[i] == atom_num:
-                return i
+        # Loop over the structures.
+        for i in xrange(self.num):
+            # Skip non-matching structures.
+            if struct_index != None and struct_index != i:
+                continue
+
+            # Loop over the atoms.
+            for j in xrange(len(self.structural_data[i].atom_num)):
+                # Return the index.
+                if self.structural_data[i].atom_num[j] == atom_num:
+                    return j
 
         # Should not be here, the PDB connect records are incorrect.
         warn(RelaxWarning("The atom number " + `atom_num` + " from the 
CONECT record cannot be found within the ATOM and HETATM records."))