r17555 - /trunk/specific_fns/model_free/main.py -- September 25, 2012 - 14:38

Author: bugman
Date: Tue Sep 25 14:38:21 2012
New Revision: 17555

URL: http://svn.gna.org/viewcvs/relax?rev=17555&view=rev
Log:
Improved the model-free overfitting deselection printouts prior to 
optimisation.

Only a single message per spin is now given when the spin is deselected, 
minimising the amount of
output.


Modified:
    trunk/specific_fns/model_free/main.py

Modified: trunk/specific_fns/model_free/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_fns/model_free/main.py?rev=17555&r1=17554&r2=17555&view=diff
==============================================================================
--- trunk/specific_fns/model_free/main.py (original)
+++ trunk/specific_fns/model_free/main.py Tue Sep 25 14:38:21 2012
@@ -1981,6 +1981,7 @@
             if not dipole_relax and not hasattr(spin, 'csa') or spin.csa == 
None:
                 warn(RelaxDeselectWarning(spin_id, 'an absence of relaxation 
mechanisms'))
                 spin.select = False
+                continue
 
             # Data checks.
             if data_check:
@@ -1995,16 +1996,19 @@
                 if not hasattr(spin, 'ri_data'):
                     warn(RelaxDeselectWarning(spin_id, 'missing relaxation 
data'))
                     spin.select = False
+                    continue
 
                 # Require 3 or more relaxation data points.
                 elif data_points < 3:
                     warn(RelaxDeselectWarning(spin_id, 'insufficient 
relaxation data, 3 or more data points are required'))
                     spin.select = False
+                    continue
 
                 # Require at least as many data points as params to prevent 
over-fitting.
                 elif hasattr(spin, 'params') and spin.params and 
len(spin.params) > data_points:
                     warn(RelaxDeselectWarning(spin_id, 'over-fitting - more 
parameters than data points'))
                     spin.select = False
+                    continue
 
             # Test for structural data if required.
             for i in range(len(interatoms)):
@@ -2017,6 +2021,7 @@
                     if not hasattr(interatoms[i], 'vector') or 
interatoms[i].vector == None:
                         warn(RelaxDeselectWarning(spin_id, 'missing 
structural data'))
                         spin.select = False
+                        continue
 
 
     return_data_name_doc = Desc_container("Model-free data type string 
matching patterns")