r18735 - /trunk/generic_fns/mol_res_spin.py -- March 10, 2013 - 14:50

Author: bugman
Date: Sun Mar 10 14:50:01 2013
New Revision: 18735

URL: http://svn.gna.org/viewcvs/relax?rev=18735&view=rev
Log:
Created the generic_fns.mol_res_spin.return_molecule_by_name() function.

This will be used in the future as it is much faster than 
generic_fns.mol_res_spin.return_molecule()
if the molecule name is already known.


Modified:
    trunk/generic_fns/mol_res_spin.py

Modified: trunk/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/mol_res_spin.py?rev=18735&r1=18734&r2=18735&view=diff
==============================================================================
--- trunk/generic_fns/mol_res_spin.py (original)
+++ trunk/generic_fns/mol_res_spin.py Sun Mar 10 14:50:01 2013
@@ -2643,6 +2643,39 @@
 
     # Return the molecule container.
     return mol_container
+
+
+def return_molecule_by_name(name=None, pipe_cont=None, pipe_name=None):
+    """Return the molecule container matching the given name.
+
+    @keyword name:      The molecule name.  If not supplied and only a 
single molecule container exists, then that container will be returned.
+    @type name:         str
+    @keyword pipe_cont: The data pipe object.
+    @type pipe_cont:    PipeContainer instance
+    @keyword pipe_name: The data pipe name.
+    @type pipe_name:    str
+    @return:            The molecule container object.
+    @rtype:             MoleculeContainer instance
+    """
+
+    # The data pipe.
+    if pipe_cont == None:
+        pipe_cont = pipes.get_pipe(pipe)
+
+    # No molecule name specified, so assume a single molecule.
+    if name == None:
+        # More than one molecule.
+        if len(pipe_cont.mol) > 1:
+            raise RelaxError("Cannot return the molecule with no name as 
more than one molecule exists.")
+
+        # Return the molecule.
+        return pipe_cont.mol[0]
+
+    # Loop over the molecules.
+    for mol in pipe_cont.mol:
+        # Return the matching molecule.
+        if mol.name == name:
+            return mol
 
 
 def return_residue(selection=None, pipe=None, indices=False):