r23647 - /trunk/specific_analyses/relax_disp/api.py -- June 05, 2014 - 11:15

Author: bugman
Date: Thu Jun  5 11:15:40 2014
New Revision: 23647

URL: http://svn.gna.org/viewcvs/relax?rev=23647&view=rev
Log:
Fix for bug #22033, the inability to use other optimisation algorithms in the 
dispersion analysis.

This is reported at https://gna.org/bugs/?22033.  As mentioned in comment #2, 
the solution is to
raise a RelaxError explaining that only 'simplex' optimisation is possible 
for the dispersion
analysis as the gradients are not derived and implemented in relax.


Modified:
    trunk/specific_analyses/relax_disp/api.py

Modified: trunk/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=23647&r1=23646&r2=23647&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py   (original)
+++ trunk/specific_analyses/relax_disp/api.py   Thu Jun  5 11:15:40 2014
@@ -575,6 +575,14 @@
         check_mol_res_spin_data()
         check_model_type()
 
+        # Check the optimisation algorithm.
+        algor = min_algor
+        if min_algor == 'Log barrier':
+            algor = min_options[0]
+        allowed = ['grid', 'simplex']
+        if algor not in allowed:
+            raise RelaxError("Only the 'simplex' minimisation algorithm is 
supported for the relaxation dispersion analysis as function gradients are 
not implemented.")
+
         # Initialise some empty data pipe structures so that the target 
function set up does not fail.
         if not hasattr(cdp, 'cpmg_frqs_list'):
             cdp.cpmg_frqs_list = []