r12251 - in /1.3/test_suite/system_tests: model_free.py scripts/model_free/opt_setup_m2_grid.py -- January 12, 2011 - 16:31

Author: bugman
Date: Wed Jan 12 16:31:07 2011
New Revision: 12251

URL: http://svn.gna.org/viewcvs/relax?rev=12251&view=rev
Log:
Created a system test for checking model-free model m2 against the tm2 grid.


Added:
    1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py
      - copied, changed from r12248, 
1.3/test_suite/system_tests/scripts/model_free/opt_setup_tm2_grid.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=12251&r1=12250&r2=12251&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Jan 12 16:31:07 2011
@@ -335,6 +335,55 @@
 
         # Check the values.
         self.value_test(spin, local_tm=10, s2=0.8, te=40, chi2=0.0)
+
+
+    def test_m2_grid(self):
+        """Test the optimisation of the m2 model-free parameter grid."""
+
+        # 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_m2_grid.py')
+
+        # The model-free parameters.
+        tm = [2e-9, 10e-9, 21e-9]
+        s2 = [0.2, 0.8, 0.95]
+        te = [2e-12, 40e-12, 1e-9]
+
+        # Deselect all spins.
+        self.interpreter.deselect.spin()
+
+        # Residue index.
+        res_index = 0
+
+        # Loop over te.
+        for te_index in range(3):
+            # Loop over s2.
+            for s2_index in range(3):
+                # Loop over tm.
+                for tm_index in range(3):
+                    # Alias the relevent spin container.
+                    spin = cdp.mol[0].res[res_index].spin[0]
+
+                    # Select the spin.
+                    spin.select = True
+
+                    # Set up the diffusion tensor.
+                    if res_index:
+                        self.interpreter.diffusion_tensor.delete()
+                    self.interpreter.diffusion_tensor.init(tm[tm_index])
+
+                    # Set up the initial model-free parameter values (bypass 
the grid search for speed).
+                    spin.s2 = s2[s2_index]
+                    spin.te = te[te_index]
+
+                    # Minimise.
+                    self.interpreter.minimise('newton', 'gmw', 'back')
+
+                    # Check the values.
+                    self.value_test(spin, s2=s2[s2_index], 
te=te[te_index]*1e12, chi2=0.0)
+
+                    # Increment the residue index and deselect the spin.
+                    res_index += 1
+                    spin.select = False
 
 
     def test_omp_analysis(self):

Copied: 1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py 
(from r12248, 
1.3/test_suite/system_tests/scripts/model_free/opt_setup_tm2_grid.py)
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py?p2=1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py&p1=1.3/test_suite/system_tests/scripts/model_free/opt_setup_tm2_grid.py&r1=12248&r2=12251&rev=12251&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/model_free/opt_setup_tm2_grid.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py Wed 
Jan 12 16:31:07 2011
@@ -8,7 +8,7 @@
 
 
 # Create a data pipe.
-pipe.create('tm2_grid', 'mf')
+pipe.create('m2_grid', 'mf')
 
 # Path of the files.
 path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'tm2_grid'
@@ -34,4 +34,4 @@
 value.set('1H', 'proton')
 
 # Select the model-free model.
-model_free.select_model(model='tm2')
+model_free.select_model(model='m2')