r12270 - in /1.3/test_suite/system_tests: model_free.py scripts/model_free/opt_tm0_grid.py -- January 12, 2011 - 22:06

Author: bugman
Date: Wed Jan 12 22:06:00 2011
New Revision: 12270

URL: http://svn.gna.org/viewcvs/relax?rev=12270&view=rev
Log:
Added system tests of models m1-m4 optimised against the tm0 grid.


Modified:
    1.3/test_suite/system_tests/model_free.py
    1.3/test_suite/system_tests/scripts/model_free/opt_tm0_grid.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=12270&r1=12269&r2=12270&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Jan 12 22:06:00 2011
@@ -342,6 +342,50 @@
 
         # Initialise.
         cdp._model = 'm0'
+        cdp._value_test = self.value_test
+
+        # 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_tm0_grid.py')
+
+
+    def test_m0_grid_vs_m1(self):
+        """Test the optimisation of the m1 model-free model against the tm0 
parameter grid."""
+
+        # Initialise.
+        cdp._model = 'm1'
+        cdp._value_test = self.value_test
+
+        # 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_tm0_grid.py')
+
+
+    def test_m0_grid_vs_m2(self):
+        """Test the optimisation of the m2 model-free model against the tm0 
parameter grid."""
+
+        # Initialise.
+        cdp._model = 'm2'
+        cdp._value_test = self.value_test
+
+        # 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_tm0_grid.py')
+
+
+    def test_m0_grid_vs_m3(self):
+        """Test the optimisation of the m3 model-free model against the tm0 
parameter grid."""
+
+        # Initialise.
+        cdp._model = 'm3'
+        cdp._value_test = self.value_test
+
+        # 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_tm0_grid.py')
+
+
+    def test_m0_grid_vs_m4(self):
+        """Test the optimisation of the m4 model-free model against the tm0 
parameter grid."""
+
+        # Initialise.
+        cdp._model = 'm4'
         cdp._value_test = self.value_test
 
         # Setup the data pipe for optimisation.

Modified: 1.3/test_suite/system_tests/scripts/model_free/opt_tm0_grid.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/model_free/opt_tm0_grid.py?rev=12270&r1=12269&r2=12270&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/model_free/opt_tm0_grid.py (original)
+++ 1.3/test_suite/system_tests/scripts/model_free/opt_tm0_grid.py Wed Jan 12 
22:06:00 2011
@@ -45,6 +45,12 @@
 
 # Loop over tm.
 for tm_index in range(len(tm)):
+    # Default values for certain parameters.
+    s2 = [1.0]
+    s2_index = 0
+    te = [0.0]
+    te_index = 0
+
     # Alias the relevent spin container.
     spin = cdp.mol[0].res[res_index].spin[0]
 
@@ -60,7 +66,7 @@
     # Set up the initial model-free parameter values (bypass the grid search 
for speed).
     if search('^t', cdp._model):
         spin.local_tm = tm[tm_index] + 1e-11
-    if cdp._model in ['tm2', 'm2']:
+    if cdp._model in ['tm2', 'm1', 'm2']:
         spin.s2 = 0.98
     if cdp._model in ['tm2', 'm2']:
         spin.te = 1e-12
@@ -71,8 +77,14 @@
     minimise('newton', 'gmw', 'back', constraints=False)
 
     # Check the values.
-    if cdp._model == 'm2':
+    if cdp._model == 'm0':
+        cdp._value_test(spin, chi2=0.0)
+    elif cdp._model == 'm1':
+        cdp._value_test(spin, s2=s2[s2_index], chi2=0.0)
+    elif cdp._model == 'm2':
         cdp._value_test(spin, s2=s2[s2_index], te=te[te_index]*1e12, 
chi2=0.0)
+    elif cdp._model == 'm3':
+        cdp._value_test(spin, s2=s2[s2_index], rex=0.0, chi2=0.0)
     elif cdp._model == 'm4':
         cdp._value_test(spin, s2=s2[s2_index], te=te[te_index]*1e12, 
rex=0.0, chi2=0.0)
     elif cdp._model == 'tm2':