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.
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