r12231 - in /1.3/test_suite/system_tests: model_free.py scripts/opt_setup_local_tm_10_S2_0_8_te_40.py -- January 12, 2011 - 12:18

Author: bugman
Date: Wed Jan 12 12:18:50 2011
New Revision: 12231

URL: http://svn.gna.org/viewcvs/relax?rev=12231&view=rev
Log:
Created the test_local_tm_10_S2_0_8_te_40 system test for testing model-free 
optimisation.


Added:
    1.3/test_suite/system_tests/scripts/opt_setup_local_tm_10_S2_0_8_te_40.py
      - copied, changed from r12230, 
1.3/test_suite/system_tests/scripts/opt_setup_S2_0_970_te_2048_Rex_0_149.py
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=12231&r1=12230&r2=12231&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Jan 12 12:18:50 2011
@@ -235,6 +235,34 @@
 
         # Execute the script.
         self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'latex_mf_table.py')
+
+
+    def test_local_tm_10_S2_0_8_te_40(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+'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('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)
+            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)
+
+        # 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, select, s2=0.8, te, rex, chi2, iter, f_count, 
g_count, h_count, warning)
 
 
     def test_omp_analysis(self):

Copied: 
1.3/test_suite/system_tests/scripts/opt_setup_local_tm_10_S2_0_8_te_40.py 
(from r12230, 
1.3/test_suite/system_tests/scripts/opt_setup_S2_0_970_te_2048_Rex_0_149.py)
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/opt_setup_local_tm_10_S2_0_8_te_40.py?p2=1.3/test_suite/system_tests/scripts/opt_setup_local_tm_10_S2_0_8_te_40.py&p1=1.3/test_suite/system_tests/scripts/opt_setup_S2_0_970_te_2048_Rex_0_149.py&r1=12230&r2=12231&rev=12231&view=diff
==============================================================================
--- 
1.3/test_suite/system_tests/scripts/opt_setup_S2_0_970_te_2048_Rex_0_149.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/opt_setup_local_tm_10_S2_0_8_te_40.py 
Wed Jan 12 12:18:50 2011
@@ -15,27 +15,16 @@
 
 
 # Path of the files.
-path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'S2_0.970_te_2048_Rex_0.149'
+cdp.path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'local_tm_10_S2_0.8_te_40'
 
-# Load the sequence.
-sequence.read('noe.500.out', dir=path, res_num_col=1, res_name_col=2)
-
-# Load the relaxation data.
-relax_data.read('R1', '600', 600.0 * 1e6, 'r1.600.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
-relax_data.read('R2', '600', 600.0 * 1e6, 'r2.600.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
-relax_data.read('NOE', '600', 600.0 * 1e6, 'noe.600.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
-relax_data.read('R1', '500', 500.0 * 1e6, 'r1.500.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
-relax_data.read('R2', '500', 500.0 * 1e6, 'r2.500.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
-relax_data.read('NOE', '500', 500.0 * 1e6, 'noe.500.out', dir=path, 
res_num_col=1, res_name_col=2, data_col=3, error_col=4)
+# Create the single residue.
+residue.create(res_num=5, res_name='GLU')
 
 # Setup other values.
-diffusion_tensor.init(10e-9, fixed=True)
 value.set(1.02 * 1e-10, 'bond_length')
-value.set(-160 * 1e-6, 'csa')
+value.set(-172 * 1e-6, 'csa')
 value.set('15N', 'heteronucleus')
 value.set('1H', 'proton')
-value.display('csa')
-value.write('proton', file='devnull')
 
 # Select the model-free model.
-model_free.select_model(model='m4')
+model_free.select_model(model='tm2')