r28134 - /trunk/specific_analyses/model_free/api.py -- November 30, 2015 - 17:40

Author: bugman
Date: Mon Nov 30 17:40:19 2015
New Revision: 28134

URL: http://svn.gna.org/viewcvs/relax?rev=28134&view=rev
Log:
Modified the behaviour of the bmrb.write user function backend for a 
model-free analysis.

This is in the bmrb_write() method of the model-free analysis API.  
Deselected spins are now skipped
and a check has been added to be sure that spin data has been assembled.


Modified:
    trunk/specific_analyses/model_free/api.py

Modified: trunk/specific_analyses/model_free/api.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/model_free/api.py?rev=28134&r1=28133&r2=28134&view=diff
==============================================================================
--- trunk/specific_analyses/model_free/api.py   (original)
+++ trunk/specific_analyses/model_free/api.py   Mon Nov 30 17:40:19 2015
@@ -232,7 +232,7 @@
         model_list = []
 
         # Store the spin specific data in lists for later use.
-        for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, return_id=True):
+        for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, skip_desel=True, return_id=True):
             # Skip the protons.
             if spin.name == 'H' or (hasattr(spin, 'element') and 
spin.element == 'H'):
                 warn(RelaxWarning("Skipping the proton spin '%s'." % 
spin_id))
@@ -340,6 +340,10 @@
 
             # Model-free model.
             model_list.append(to_bmrb_model(spin.model))
+
+        # Check that spin data is present.
+        if not len(model_list):
+            raise RelaxError("No model-free data could be found for any of 
the currently selected spins.")
 
         # Convert the molecule names into the entity IDs.
         entity_ids = zeros(len(mol_name_list), int32)