r12244 - /1.3/test_suite/system_tests/model_free.py -- January 12, 2011 - 15:20

Author: bugman
Date: Wed Jan 12 15:20:56 2011
New Revision: 12244

URL: http://svn.gna.org/viewcvs/relax?rev=12244&view=rev
Log:
Added some more local_tm_10_S2_0_8_te_40 system tests, but this time 
randomising the Ri data loading.


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=12244&r1=12243&r2=12244&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Jan 12 15:20:56 2011
@@ -277,6 +277,65 @@
 
         # Check the values.
         self.value_test(spin, s2=0.8, te=40, chi2=0.0)
+
+
+    def test_local_tm_10_S2_0_8_te_40_test2(self):
+        """Test the optimisation of the test set {tm=10, S2=0.8, te=40}."""
+
+        # Setup the data pipe for optimisation.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'opt_setup_local_tm_10_S2_0_8_te_40.py')
+
+        # The proton frequencies in MHz.
+        frq = ['400', '500', '600', '700', '800', '900', '1000']
+
+        # Load the relaxation data.
+        for i in range(len(frq)):
+            self.interpreter.relax_data.read('NOE', frq[i], 
float(frq[i])*1e6, 'noe.%s.out' % frq[i], dir=cdp.path, res_num_col=1, 
res_name_col=2, data_col=3, error_col=4)
+            self.interpreter.relax_data.read('R1',  frq[i], 
float(frq[i])*1e6, 'r1.%s.out' % frq[i],  dir=cdp.path, res_num_col=1, 
res_name_col=2, data_col=3, error_col=4)
+            self.interpreter.relax_data.read('R2',  frq[i], 
float(frq[i])*1e6, 'r2.%s.out' % frq[i],  dir=cdp.path, res_num_col=1, 
res_name_col=2, data_col=3, error_col=4)
+
+        # Set up the initial model-free parameter values (bypass the grid 
search for speed).
+        self.interpreter.value.set([15.0e-9, 1.0, 0.0], ['local_tm', 'S2', 
'te'])
+
+        # Minimise.
+        self.interpreter.minimise('newton', 'gmw', 'back')
+
+        # Alias the relevent spin container.
+        spin = cdp.mol[0].res[0].spin[0]
+
+        # Check the values.
+        self.value_test(spin, s2=0.8, te=40, chi2=0.0)
+
+
+    def test_local_tm_10_S2_0_8_te_40_test3(self):
+        """Test the optimisation of the test set {tm=10, S2=0.8, te=40}."""
+
+        # Setup the data pipe for optimisation.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'opt_setup_local_tm_10_S2_0_8_te_40.py')
+
+        # Load the relaxation data.
+        self.interpreter.relax_data.read('R2',  '700', 700*1e6, 
'r2.700.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('NOE', '500', 500*1e6, 
'noe.500.out', dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('R1',  '500', 500*1e6, 
'r1.500.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('R1',  '900', 900*1e6, 
'r1.900.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('NOE', '900', 900*1e6, 
'noe.900.out', dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('R2',  '900', 900*1e6, 
'r2.900.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('R1',  '700', 700*1e6, 
'r1.700.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('NOE', '700', 700*1e6, 
'noe.700.out', dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+        self.interpreter.relax_data.read('R2',  '500', 500*1e6, 
'r2.500.out',  dir=cdp.path, res_num_col=1, res_name_col=2, data_col=3, 
error_col=4)
+
+        # Set up the initial model-free parameter values (bypass the grid 
search for speed).
+        self.interpreter.value.set([15.0e-9, 1.0, 0.0], ['local_tm', 'S2', 
'te'])
+
+        # Minimise.
+        self.interpreter.minimise('newton', 'gmw', 'back')
+
+        # Alias the relevent spin container.
+        spin = cdp.mol[0].res[0].spin[0]
+
+        # Check the values.
+        self.value_test(spin, s2=0.8, te=40, chi2=0.0)
+
 
 
     def test_omp_analysis(self):