r27288 - /trunk/lib/structure/internal/molecules.py -- January 23, 2015 - 11:03

Author: bugman
Date: Fri Jan 23 11:03:35 2015
New Revision: 27288

URL: http://svn.gna.org/viewcvs/relax?rev=27288&view=rev
Log:
Implemented the internal structural object MolContainer.loop_residues() 
method.

This generator method is used to quickly loop over all residues of the 
molecule.


Modified:
    trunk/lib/structure/internal/molecules.py

Modified: trunk/lib/structure/internal/molecules.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/molecules.py?rev=27288&r1=27287&r2=27288&view=diff
==============================================================================
--- trunk/lib/structure/internal/molecules.py   (original)
+++ trunk/lib/structure/internal/molecules.py   Fri Jan 23 11:03:35 2015
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2008-2014 Edward d'Auvergne                                  
 #
+# Copyright (C) 2008-2015 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -491,6 +491,22 @@
         return self.res_num[-1]
 
 
+    def loop_residues(self):
+        """Generator method for looping over the individual residues of the 
molecule.
+
+        @return:    The residue name and number.
+        @rtype:     str, int
+        """
+
+        # Loop over the atoms.
+        last_res = None
+        for i in range(len(self.atom_num)):
+            # A new residue.
+            if self.res_num[i] != last_res:
+                last_res = self.res_num[i]
+                yield self.res_name[i], self.res_num[i]
+
+
     def merge(self, mol_cont=None):
         """Merge the contents of the given molecule container into here.