r8916 - /1.3/generic_fns/mol_res_spin.py -- March 06, 2009 - 14:29

Author: bugman
Date: Fri Mar  6 14:29:19 2009
New Revision: 8916

URL: http://svn.gna.org/viewcvs/relax?rev=8916&view=rev
Log:
The force flag has been introduced to the mol/res/spin naming and numbering 
functions.

The default is now not to overwrite.


Modified:
    1.3/generic_fns/mol_res_spin.py

Modified: 1.3/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/mol_res_spin.py?rev=8916&r1=8915&r2=8916&view=diff
==============================================================================
--- 1.3/generic_fns/mol_res_spin.py (original)
+++ 1.3/generic_fns/mol_res_spin.py Fri Mar  6 14:29:19 2009
@@ -1340,13 +1340,15 @@
         yield mol
 
 
-def name_molecule(mol_id, name=None):
+def name_molecule(mol_id, name=None, force=False):
     """Name the molecules.
 
     @param mol_id:      The molecule identification string.
     @type mol_id:       str
     @param name:        The new molecule name.
     @type name:         str
+    @keyword force:     A flag which if True will cause the named molecule 
to be renamed.
+    @type force:        bool
     """
 
     # Get the single molecule data container.
@@ -1361,16 +1363,21 @@
 
     # Name the molecule is there is a single match.
     if mol:
-        mol.name = name
+        if mol.name and not force:
+            warn(RelaxWarning("The molecule '%s' is already named.  Set the 
force flag to rename." % mol_id))
+        else:
+            mol.name = name
         
 
-def name_residue(res_id, name=None):
+def name_residue(res_id, name=None, force=False):
     """Name the residues.
 
     @param res_id:      The residue identification string.
     @type res_id:       str
     @param name:        The new residue name.
     @type name:         str
+    @keyword force:     A flag which if True will cause the named residue to 
be renamed.
+    @type force:        bool
     """
 
     # Disallow spin selections.
@@ -1379,31 +1386,41 @@
         raise RelaxSpinSelectDisallowError
 
     # Rename the matching residues.
-    for res in residue_loop(res_id):
-        res.name = name
-
-
-def name_spin(spin_id=None, name=None):
+    for res, mol_name in residue_loop(res_id, full_info=True):
+        if res.name and not force:
+            warn(RelaxWarning("The residue '%s' is already named.  Set the 
force flag to rename." % generate_spin_id(mol_name, res.num, res.name)))
+        else:
+            res.name = name
+
+
+def name_spin(spin_id=None, name=None, force=False):
     """Name the spins.
 
-    @param spin_id:     The spin identification string.
+    @keyword spin_id:   The spin identification string.
     @type spin_id:      str
-    @param name:        The new spin name.
+    @keyword name:      The new spin name.
     @type name:         str
+    @keyword force:     A flag which if True will cause the named spin to be 
renamed.
+    @type force:        bool
     """
 
     # Rename the matching spins.
-    for spin in spin_loop(spin_id):
-        spin.name = name
-
-
-def number_residue(res_id, number=None):
+    for spin, id in spin_loop(spin_id, return_id=True):
+        if spin.name and not force:
+            warn(RelaxWarning("The spin '%s' is already named.  Set the 
force flag to rename." % id))
+        else:
+            spin.name = name
+
+
+def number_residue(res_id, number=None, force=False):
     """Number the residues.
 
     @param res_id:      The residue identification string.
     @type res_id:       str
     @param number:      The new residue number.
     @type number:       int
+    @keyword force:     A flag which if True will cause the numbered residue 
to be renumbered.
+    @type force:        bool
     """
 
     # Catch multiple numberings!
@@ -1421,17 +1438,22 @@
         raise RelaxSpinSelectDisallowError
 
     # Rename the residue.
-    for res in residue_loop(res_id):
-        res.num = number
-
-
-def number_spin(spin_id=None, number=None):
+    for res, mol_name in residue_loop(res_id, full_info=True):
+        if res.num and not force:
+            warn(RelaxWarning("The residue '%s' is already numbered.  Set 
the force flag to renumber." % generate_spin_id(mol_name, res.num, res.name)))
+        else:
+            res.num = number
+
+
+def number_spin(spin_id=None, number=None, force=False):
     """Number the spins.
 
     @param spin_id:     The spin identification string.
     @type spin_id:      str
     @param number:      The new spin number.
     @type number:       int
+    @keyword force:     A flag which if True will cause the numbered spin to 
be renumbered.
+    @type force:        bool
     """
 
     # Catch multiple renumberings!
@@ -1444,8 +1466,11 @@
         raise RelaxError, "The numbering of multiple spins is disallowed, as 
each spin requires a unique number."
 
     # Rename the spin.
-    for spin in spin_loop(spin_id):
-        spin.num = number
+    for spin, id in spin_loop(spin_id, return_id=True):
+        if spin.num and not force:
+            warn(RelaxWarning("The spin '%s' is already numbered.  Set the 
force flag to renumber." % id))
+        else:
+            spin.num = number
 
 
 def parse_token(token, verbosity=False):