r22861 - /trunk/test_suite/system_tests/relax_disp.py -- April 25, 2014 - 19:15

Author: tlinnet
Date: Fri Apr 25 19:15:32 2014
New Revision: 22861

URL: http://svn.gna.org/viewcvs/relax?rev=22861&view=rev
Log:
Extended systemtest for -s 
Relax_disp.test_sod1wt_t25_set_grid_r20_from_min_r2eff.

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.

The systemtest now both test the creation of the correct values, the running 
of grid_search, and the auto_analysis.

Modified:
    trunk/test_suite/system_tests/relax_disp.py

Modified: trunk/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=22861&r1=22860&r2=22861&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Fri Apr 25 19:15:32 2014
@@ -3570,7 +3570,7 @@
         pipe_name = 'base pipe'
         pipe_type = 'relax_disp'
         pipe_name_r2eff = "%s_R2eff"%(pipe_name)
-        select_spin_index = range(0,2)
+        select_spin_index = range(0,1)
         self.setup_sod1wt_t25(pipe_name=pipe_name, pipe_type=pipe_type, 
pipe_name_r2eff=pipe_name_r2eff, select_spin_index=select_spin_index)
 
         # Generate r20 keu
@@ -3631,6 +3631,31 @@
             print(r2eff_500)
             self.assertEqual(spin.r2[r20_key_500], min(r2eff_500))
             print("")
+
+        # Test just the Grid search
+        GRID_INC = 5
+
+        self.interpreter.grid_search(lower=None, upper=None, inc=GRID_INC, 
constraints=True, verbosity=1)
+
+        ### Run auto_analysis
+        # The grid search size (the number of increments per dimension).
+        GRID_INC = 5
+
+        # The number of Monte Carlo simulations to be used for error 
analysis at the end of the analysis.
+        MC_NUM = 3
+
+        # Model selection technique.
+        MODSEL = 'AIC'
+
+        # Execute the auto-analysis (fast).
+        # Standard parameters are: func_tol=1e-25, grad_tol=None, 
max_iter=10000000,
+        OPT_FUNC_TOL = 1e-1
+        relax_disp.Relax_disp.opt_func_tol = OPT_FUNC_TOL
+        OPT_MAX_ITERATIONS = 1000
+        relax_disp.Relax_disp.opt_max_iterations = OPT_MAX_ITERATIONS
+
+        # Run the analysis.
+        relax_disp.Relax_disp(pipe_name=pipe_name_r2eff, 
results_dir=ds.tmpdir, models=[MODEL], grid_inc=GRID_INC, mc_sim_num=MC_NUM, 
modsel=MODSEL, set_grid_r20=True)
 
 
     def test_sprangers_data_to_mmq_cr72(self, model=None):