r8890 - /branches/bmrb/generic_fns/mol_res_spin.py -- February 27, 2009 - 17:28

Author: bugman
Date: Fri Feb 27 17:28:52 2009
New Revision: 8890

URL: http://svn.gna.org/viewcvs/relax?rev=8890&view=rev
Log:
Switched from a RelaxError to 'non-polymer' for anything that isn't a polymer.

A RelaxWarning is thrown so the user can check for FUBAR entries.


Modified:
    branches/bmrb/generic_fns/mol_res_spin.py

Modified: branches/bmrb/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/mol_res_spin.py?rev=8890&r1=8889&r2=8890&view=diff
==============================================================================
--- branches/bmrb/generic_fns/mol_res_spin.py (original)
+++ branches/bmrb/generic_fns/mol_res_spin.py Fri Feb 27 17:28:52 2009
@@ -514,9 +514,10 @@
         res_names = get_residue_names("#" + mol_names[i])
         res_nums = get_residue_nums("#" + mol_names[i])
 
-        # Test for a polymer.
-        if not len(res_nums):
-            raise RelaxError, "Non-polymer molecules are not yet supported."
+        # Find the molecule type.
+        if len(res_nums) < 4:
+            mol_type = 'non-polymer'
+            warn(RelaxWarning("The molecule '%s' is assumed to be a 
non-polymer, i.e. an organic molecule, ligand, metal ion, etc.  It should not 
be a solvent molecule!"))
         else:
             mol_type = 'polymer'