r3444 - /1.3/generic_fns/molecule.py -- November 04, 2007 - 19:47

Author: bugman
Date: Sun Nov  4 19:47:00 2007
New Revision: 3444

URL: http://svn.gna.org/viewcvs/relax?rev=3444&view=rev
Log:
Implemented the generic_fns.molecule.rename() function.


Modified:
    1.3/generic_fns/molecule.py

Modified: 1.3/generic_fns/molecule.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/molecule.py?rev=3444&r1=3443&r2=3444&view=diff
==============================================================================
--- 1.3/generic_fns/molecule.py (original)
+++ 1.3/generic_fns/molecule.py Sun Nov  4 19:47:00 2007
@@ -201,32 +201,38 @@
         print "%-20s%-10i" % (mol.name, len(mol.res))
 
 
-def rename(res_id, new_name=None):
-    """Function for renaming residues.
-
-    @param res_id:      The identifier string for the residue(s) to rename.
-    @type res_id:       str
-    @param new_name:    The new residue name.
+def rename(mol_id, new_name=None):
+    """Function for renaming molecules.
+
+    @param mol_id:      The identifier string for the molecule to rename.
+    @type mol_id:       str
+    @param new_name:    The new molecule name.
     @type new_name:     str
     """
 
     # Split up the selection string.
-    mol_token, res_token, spin_token = tokenise(res_id)
-
-    # Disallow spin selections.
-    if spin_token != None:
-        raise RelaxSpinSelectDisallowError
+    mol_token, res_token, spin_token = tokenise(mol_id)
+
+    # Disallow spin selections.
+    if spin_token != None:
+        raise RelaxSpinSelectDisallowError
+
+    # Disallow residue selections.
+    if spin_token != None:
+        raise RelaxResSelectDisallowError
+
+    # Alias the current data pipe.
+    cdp = relax_data_store[relax_data_store.current_pipe]
 
     # Parse the tokens.
-    residues = parse_token(res_token)
-
-    # Molecule loop.
-    for mol in molecule_loop(mol_token):
-        # Loop over the residues of the molecule.
-        for i in xrange(len(mol.res)):
-            # Rename the residue is there is a match.
-            if mol.res[i].num in residues or mol.res[i].name in residues:
-                mol.res[i].name = new_name
+    molecules = parse_token(mol_token)
+
+    # Get the single molecule data container.
+    mol = return_molecule(mol_id)
+
+    # Rename the molecule is there is a match.
+    if mol:
+        mol.name = new_name
 
 
 def renumber(res_id, new_number=None):