r22860 - /trunk/specific_analyses/relax_disp/optimisation.py -- April 25, 2014 - 19:15

Author: tlinnet
Date: Fri Apr 25 19:15:29 2014
New Revision: 22860

URL: http://svn.gna.org/viewcvs/relax?rev=22860&view=rev
Log:
Fix for skipping grid search, when set parameter values are of dict() type.

Feature request: #3151, (https://gna.org/support/index.php?3151) - User 
function to set the R20 parameters in the default grid search using the 
minimum R2eff value.

Modified:
    trunk/specific_analyses/relax_disp/optimisation.py

Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=22860&r1=22859&r2=22860&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py  (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py  Fri Apr 25 19:15:29 
2014
@@ -394,6 +394,18 @@
                 inc[param_index] = 1
                 lower[param_index] = val
                 upper[param_index] = val
+
+            # Test if the value is a dict, for example for r2.
+            if type(val) == dict:
+                    val_dic = val[r20_key]
+                    if is_float(val_dic) and val_dic != 0.0:
+                        # Printout.
+                        print("The spin '%s' parameter %s '%s[%i]' is 
pre-set to %s, skipping it in the grid search." % (spin_ids[si], r20_key, 
param_name, param_index, val_dic))
+
+                        # Turn of the grid search for this parameter.
+                        inc[param_index] = 1
+                        lower[param_index] = val_dic
+                        upper[param_index] = val_dic
 
     # The full grid size.
     grid_size = 1