r5625 - /1.3/test_suite/system_tests/model_free.py -- April 13, 2008 - 16:23

Author: bugman
Date: Sun Apr 13 16:23:26 2008
New Revision: 5625

URL: http://svn.gna.org/viewcvs/relax?rev=5625&view=rev
Log:
Fix for the test_opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149() system test.

After the fix of r5622, this optimisation now works correctly!!!  So the 
optimisation stats have
been updated in the test.


Modified:
    1.3/test_suite/system_tests/model_free.py

Modified: 1.3/test_suite/system_tests/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/model_free.py?rev=5625&r1=5624&r2=5625&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Sun Apr 13 16:23:26 2008
@@ -298,26 +298,26 @@
         self.relax.interpreter._Value.set([1.0, 0.0, 0.0], ['S2', 'te', 
'Rex'])
 
         # Minimise.
-        self.relax.interpreter._Minimisation.minimise('cd', 'mt', 
max_iter=50)
-
-        # Alias the relevent spin container.
-        spin = 
relax_data_store[relax_data_store.current_pipe].mol[0].res[1].spin[0]
-
-        # Get the debugging message.
-        mesg = self.mesg_opt_debug(spin)
-
-        # Test the values.
-        
self.assertEqual(relax_data_store[relax_data_store.current_pipe].mol[0].res[0].spin[0].select,
 False, msg=mesg)
-        self.assertEqual(spin.select, True, msg=mesg)
-        self.assertAlmostEqual(spin.s2, 1.0, msg=mesg)
-        self.assertAlmostEqual(spin.te, 0.0, msg=mesg)
-        self.assertAlmostEqual(spin.rex, 0.0, msg=mesg)
-        self.assertAlmostEqual(spin.chi2, 3.9844117908982288, msg=mesg)
-        self.assertEqual(spin.iter, 0, msg=mesg)
-        self.assertEqual(spin.f_count, 1, msg=mesg)
-        self.assertEqual(spin.g_count, 1, msg=mesg)
+        self.relax.interpreter._Minimisation.minimise('cd', 'mt')
+
+        # Alias the relevent spin container.
+        spin = 
relax_data_store[relax_data_store.current_pipe].mol[0].res[1].spin[0]
+
+        # Get the debugging message.
+        mesg = self.mesg_opt_debug(spin)
+
+        # Test the values.
+        
self.assertEqual(relax_data_store[relax_data_store.current_pipe].mol[0].res[0].spin[0].select,
 False, msg=mesg)
+        self.assertEqual(spin.select, True, msg=mesg)
+        self.assertAlmostEqual(spin.s2, 0.970, msg=mesg)
+        self.assertAlmostEqual(spin.te, 2048 * 1e-12, msg=mesg)
+        self.assertAlmostEqual(spin.rex, 0.149 / (2.0 * pi * 
spin.frq[0])**2, msg=mesg)
+        self.assertAlmostEqual(spin.chi2, 2.34772342485e-18, msg=mesg)
+        self.assertEqual(spin.iter, 198, msg=mesg)
+        self.assertEqual(spin.f_count, 757, msg=mesg)
+        self.assertEqual(spin.g_count, 757, msg=mesg)
         self.assertEqual(spin.h_count, 0, msg=mesg)
-        self.assertEqual(spin.warning, None or 'Maximum number of iterations 
reached', msg=mesg)
+        self.assertEqual(spin.warning, None, msg=mesg)
 
 
     def test_opt_constr_newton_gmw_back_S2_0_970_te_2048_Rex_0_149(self):