r3227 - /1.3/generic_fns/selection.py -- March 19, 2007 - 06:23

Author: bugman
Date: Mon Mar 19 06:23:18 2007
New Revision: 3227

URL: http://svn.gna.org/viewcvs/relax?rev=3227&view=rev
Log:
Implemented the generic_fns.selection.residue_loop() generator function.

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=3227&r1=3226&r2=3227&view=diff
==============================================================================
--- 1.3/generic_fns/selection.py (original)
+++ 1.3/generic_fns/selection.py Mon Mar 19 06:23:18 2007
@@ -215,6 +215,42 @@
     return []
 
 
+def residue_loop(selection=None):
+    """Generator function for looping over all the residues of the given 
selection.
+
+    @param selection:   The residue selection identifier.
+    @type selection:    str
+    @return:            The residue specific data container.
+    @rtype:             instance of the MoleculeContainer class.
+    """
+
+    # Split up the selection string.
+    mol_token, res_token, spin_token = tokenise(selection)
+
+    # Disallowed selections.
+    if spin_token:
+        raise RelaxSpinSelectDisallowError
+
+    # Parse the tokens.
+    molecules = parse_token(mol_token)
+    residues = parse_token(res_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
+
+            # Yield the residue data container.
+            yield res
+
+
 def reverse(selection=None):
     """Function for the reversal of the spin system selection."""
 
@@ -341,7 +377,7 @@
 
 def sel_res(self, run=None, num=None, name=None, boolean='OR', change_all=0):
     """Select specific residues.
-    
+
     @param run:         The run name.
     @type run:          str
     @param num:         The residue number.