r11607 - /1.3/auto_analyses/noe.py -- September 17, 2010 - 15:57

Author: bugman
Date: Fri Sep 17 15:57:10 2010
New Revision: 11607

URL: http://svn.gna.org/viewcvs/relax?rev=11607&view=rev
Log:
Fix for the NOE auto-analysis - the spins are now named to the value of the 
'heteronuc' arg.


Modified:
    1.3/auto_analyses/noe.py

Modified: 1.3/auto_analyses/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/auto_analyses/noe.py?rev=11607&r1=11606&r2=11607&view=diff
==============================================================================
--- 1.3/auto_analyses/noe.py (original)
+++ 1.3/auto_analyses/noe.py Fri Sep 17 15:57:10 2010
@@ -107,12 +107,19 @@
         self.interpreter.pipe.create(self.pipe_name, 'noe')
 
         # Load the sequence.
-        if self.pdb_file:   # load PDB File
+        if self.pdb_file:
+            # Load the PDB file.
             self.interpreter.structure.read_pdb(self.pdb_file)
+
+            # Read the spin information.
             generic_fns.structure.main.load_spins(spin_id=heteronuc_pdb)
 
         else:
+            # Read the sequence file.
             self.interpreter.sequence.read(file=self.seq_args[0], 
dir=self.seq_args[1], mol_name_col=self.seq_args[2], 
res_num_col=self.seq_args[3], res_name_col=self.seq_args[4], 
spin_num_col=self.seq_args[5], spin_name_col=self.seq_args[6], 
sep=self.seq_args[7])
+
+            # Name the spins.
+            self.interpreter.spin.name(name=self.heteronuc)
 
         # Load the reference spectrum and saturated spectrum peak 
intensities.
         self.interpreter.spectrum.read_intensities(file=self.noe_ref, 
spectrum_id='ref', int_method=self.int_method, heteronuc=self.heteronuc, 
proton=self.proton)