r23648 - in /branches/frame_order_cleanup: ./ specific_analyses/relax_disp/api.py -- June 05, 2014 - 11:16

Author: bugman
Date: Thu Jun  5 11:16:00 2014
New Revision: 23648

URL: http://svn.gna.org/viewcvs/relax?rev=23648&view=rev
Log:
Merged revisions 23647 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r23647 | bugman | 2014-06-05 11:15:40 +0200 (Thu, 05 Jun 2014) | 7 lines
  
  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:
    branches/frame_order_cleanup/   (props changed)
    branches/frame_order_cleanup/specific_analyses/relax_disp/api.py

Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Jun  5 11:16:00 2014
@@ -1 +1 @@
-/trunk:1-23639
+/trunk:1-23647

Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/api.py?rev=23648&r1=23647&r2=23648&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/relax_disp/api.py    
(original)
+++ branches/frame_order_cleanup/specific_analyses/relax_disp/api.py    Thu 
Jun  5 11:16:00 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 = []