r3222 - /1.3/generic_fns/selection.py -- March 19, 2007 - 06:20

Author: bugman
Date: Mon Mar 19 06:20:13 2007
New Revision: 3222

URL: http://svn.gna.org/viewcvs/relax?rev=3222&view=rev
Log:
Wrote the spin_loop() generator function for looping over and returning spin 
containers.

For more info, see my post at 
https://mail.gna.org/public/relax-devel/2006-10/msg00057.html
(Message-id: 
<1160557041.9523.74.camel@xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx>).  The idea 
of the
generator function, using the yield statement, to return the spin data 
containers was given by Gary
Thompson at https://mail.gna.org/public/relax-devel/2007-01/msg00014.html 
(Message-id:
<f001463a0701071417w6bd7927cp8fdd052e698575ec@xxxxxxxxxxxxxx>).  More details 
are given by Chris
MacRaild at https://mail.gna.org/public/relax-devel/2007-01/msg00036.html 
(Message-ID:
<1168883717.7569.511.camel@mrspell>).

The full generator function is generic_fns.selection.spin_loop().

Modified:
    1.3/generic_fns/selection.py

Modified: 1.3/generic_fns/selection.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/selection.py?rev=3222&r1=3221&r2=3222&view=diff
==============================================================================
--- 1.3/generic_fns/selection.py (original)
+++ 1.3/generic_fns/selection.py Mon Mar 19 06:20:13 2007
@@ -408,5 +408,44 @@
         print "No residues match."
 
 
+def spin_loop(selection):
+    """Generator function for looping over all the spin systems of the given 
selection.
+
+    @param selection:   The spin system selection identifier.
+    @type selection:    str
+    @return:            The spin system specific data container.
+    @rtype:             instance of the SpinContainer class.
+    """
+
+    # Split up the selection string.
+    mol_token, res_token, spin_token = tokenise(selection)
+
+    # Parse the tokens.
+    molecules = parse_token(mol_token)
+    residues = parse_token(res_token)
+    spins = parse_token(spin_token)
+
+    # Loop over the molecules.
+    for mol in relax_data_store[relax_data_store.current_pipe].mol:
+        # Skip the molecule if there is no match to the selection.
+        if mol_token and mol.name not in molecules:
+            continue
+
+        # Loop over the residues.
+        for res in mol.res:
+            # Skip the residue if there is no match to the selection.
+            if res_token and res.name not in residues:
+                continue
+
+            # Loop over the spins.
+            for spin in res.spin:
+                # Skip the spin if there is no match to the selection.
+                if spin_token and spin.name not in spins:
+                    continue
+
+                # Yield the spin system data container.
+                yield spin
+
+
 def tokenise(selection):
     return None, None, None