r22120 - in /branches/double_rotor: ./ specific_analyses/noe/main.py -- February 04, 2014 - 16:05

Author: bugman
Date: Tue Feb  4 16:05:24 2014
New Revision: 22120

URL: http://svn.gna.org/viewcvs/relax?rev=22120&view=rev
Log:
Merged revisions 22116 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22116 | bugman | 2014-02-04 15:43:10 +0100 (Tue, 04 Feb 2014) | 11 lines
  
  Improvements for the steady-state NOE analysis overfit_deselect() method.
  
  The spin deselection which occurs at the start of the calc user function 
call, used to calculate the
  NOE, is now clearer.  Each deselection condition is now explained in detail 
and the text is now far
  more informative.
  
  In addition, the special condition of all spins being deselected is now 
caught.  If this happens, a
  RelaxError is raised to prevent the user from going forwards.  This should 
remove confusion as to
  why the output file is empty.
........

Modified:
    branches/double_rotor/   (props changed)
    branches/double_rotor/specific_analyses/noe/main.py

Propchange: branches/double_rotor/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Tue Feb  4 16:05:24 2014
@@ -1,1 +1,1 @@
-/trunk:1-22112,22115
+/trunk:1-22112,22115-22116

Modified: branches/double_rotor/specific_analyses/noe/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/specific_analyses/noe/main.py?rev=22120&r1=22119&r2=22120&view=diff
==============================================================================
--- branches/double_rotor/specific_analyses/noe/main.py (original)
+++ branches/double_rotor/specific_analyses/noe/main.py Tue Feb  4 16:05:24 
2014
@@ -170,28 +170,50 @@
 
         # Loop over spin data.
         deselect_flag = False
+        all_desel = True
         for spin, spin_id in spin_loop(return_id=True):
             # Skip deselected spins.
             if not spin.select:
                 continue
 
+            # No intensity data.
+            if not hasattr(spin, 'intensities'):
+                warn(RelaxDeselectWarning(spin_id, 'the absence of intensity 
data'))
+                spin.select = False
+                deselect_flag = True
+                continue
+
             # Check for sufficient data.
-            if not hasattr(spin, 'intensities') or not len(spin.intensities) 
> 2:
-                warn(RelaxDeselectWarning(spin_id, 'insufficient data'))
+            if not len(spin.intensities) > 2:
+                warn(RelaxDeselectWarning(spin_id, 'insufficient data (less 
than two data points)'))
+                spin.select = False
+                deselect_flag = True
+                continue
+
+            # No error data.
+            if not hasattr(spin, 'intensity_err'):
+                warn(RelaxDeselectWarning(spin_id, 'the absence of errors'))
                 spin.select = False
                 deselect_flag = True
                 continue
 
             # Check for sufficient errors.
-            elif not hasattr(spin, 'intensity_err') or not 
len(spin.intensity_err) > 2:
-                warn(RelaxDeselectWarning(spin_id, 'missing errors'))
-                spin.select = False
-                deselect_flag = True
-                continue
+            if not len(spin.intensity_err) > 2:
+                warn(RelaxDeselectWarning(spin_id, 'missing errors (less 
than two error points)'))
+                spin.select = False
+                deselect_flag = True
+                continue
+
+            # Not all spins have been deselected.
+            all_desel = False
 
         # Final printout.
         if verbose and not deselect_flag:
             print("No spins have been deselected.")
+
+        # Catch complete failures - i.e. no spins are selected.
+        if all_desel:
+            raise RelaxError("All spins have been deselected.")
 
 
     return_data_name_doc = Desc_container("NOE calculation data type string 
matching patterns")