r7606 - /1.3/generic_fns/dasha.py -- October 11, 2008 - 22:16

Author: bugman
Date: Sat Oct 11 22:16:08 2008
New Revision: 7606

URL: http://svn.gna.org/viewcvs/relax?rev=7606&view=rev
Log:
Fixed the creation of the Dasha script.


Modified:
    1.3/generic_fns/dasha.py

Modified: 1.3/generic_fns/dasha.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/dasha.py?rev=7606&r1=7605&r2=7606&view=diff
==============================================================================
--- 1.3/generic_fns/dasha.py (original)
+++ 1.3/generic_fns/dasha.py Sat Oct 11 22:16:08 2008
@@ -76,6 +76,12 @@
     if algor not in ['LM', 'NR']:
         raise RelaxError, "The Dasha optimisation algorithm " + `algor` + " 
is unknown, it should either be 'LM' or 'NR'."
 
+    # Multiple spins per residue not allowed.
+    for residue in residue_loop():
+        # Test the number of spins.
+        if len(residue.spin) > 1:
+            raise RelaxError, "More than one spin per residue is not 
supported."
+
     # Directory creation.
     if dir == None:
         dir = pipes.cdp_name()
@@ -231,7 +237,10 @@
             file.write('\nread < ' + data_type + ' ' + `number` + '\n')
 
         # The relaxation data.
-        for spin in spin_loop():
+        for residue in residue_loop():
+            # Alias the spin.
+            spin = residue.spin[0]
+
             # Skip deselected spins.
             if not spin.select:
                 continue
@@ -242,7 +251,7 @@
                 continue
 
             # Data and errors.
-            file.write(`spin.num` + ' ' + `spin.relax_data[i]` + ' ' + 
`spin.relax_error[i]` + '\n')
+            file.write(`residue.num` + ' ' + `spin.relax_data[i]` + ' ' + 
`spin.relax_error[i]` + '\n')
 
         # Terminate the reading.
         file.write('exit\n')
@@ -251,10 +260,6 @@
     if model_type == 'mf':
         # Loop over the residues.
         for residue in residue_loop():
-            # Test the number of spins.
-            if len(residue.spin) > 1:
-                raise RelaxError, "More than one spin per residue is not 
supported."
-
             # Alias the spin.
             spin = residue.spin[0]