r12252 - in /1.3/test_suite/system_tests: ./ scripts/model_free/ -- January 12, 2011 - 16:39

Author: bugman
Date: Wed Jan 12 16:39:03 2011
New Revision: 12252

URL: http://svn.gna.org/viewcvs/relax?rev=12252&view=rev
Log:
The same setup script is now used for all of the system tests using the tm2 
grid data.


Removed:
    1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py
Modified:
    1.3/test_suite/system_tests/model_free.py
    1.3/test_suite/system_tests/scripts/model_free/opt_setup_tm2_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=12252&r1=12251&r2=12252&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Jan 12 16:39:03 2011
@@ -338,10 +338,13 @@
 
 
     def test_m2_grid(self):
-        """Test the optimisation of the m2 model-free parameter grid."""
+        """Test the optimisation of the m2 model-free model against the tm2 
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')
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'opt_setup_tm2_grid.py')
+
+        # Select the model-free model.
+        self.interpreter.model_free.select_model(model='m2')
 
         # The model-free parameters.
         tm = [2e-9, 10e-9, 21e-9]
@@ -2124,6 +2127,9 @@
         # 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_tm2_grid.py')
 
+        # Select the model-free model.
+        self.interpreter.model_free.select_model(model='tm2')
+
         # The model-free parameters.
         tm = [2e-9, 10e-9, 21e-9]
         s2 = [0.2, 0.8, 0.95]

Removed: 1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py?rev=12251&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/model_free/opt_setup_m2_grid.py 
(removed)
@@ -1,37 +1,0 @@
-"""Script for setting up the data pipe for testing optimisation."""
-
-# Python module imports.
-from os import sep
-
-# relax module imports.
-from status import Status; status = Status()
-
-
-# Create a data pipe.
-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'
-
-# Create the sequence.
-molecule.create(mol_name='Polycarbonate')
-for i in range(3*3*3):
-    spin.create(spin_num=1, spin_name='C1', res_num=i+1, 
res_name='Bisphenol_A', mol_name='Polycarbonate')
-
-# The proton frequencies in MHz.
-frq = ['400', '500', '600', '700', '800', '900', '1000']
-
-# Load the relaxation data.
-for i in range(len(frq)):
-    relax_data.read('NOE', frq[i], float(frq[i])*1e6, 'noe.%s.out' % frq[i], 
dir=path, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, 
spin_name_col=5, data_col=6, error_col=7)
-    relax_data.read('R1',  frq[i], float(frq[i])*1e6, 'r1.%s.out' % frq[i],  
dir=path, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, 
spin_name_col=5, data_col=6, error_col=7)
-    relax_data.read('R2',  frq[i], float(frq[i])*1e6, 'r2.%s.out' % frq[i],  
dir=path, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, 
spin_name_col=5, data_col=6, error_col=7)
-
-# Setup other values.
-value.set(1.20 * 1e-10, 'bond_length')
-value.set(200 * 1e-6, 'csa')
-value.set('13C', 'heteronucleus')
-value.set('1H', 'proton')
-
-# Select the model-free model.
-model_free.select_model(model='m2')

Modified: 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_tm2_grid.py?rev=12252&r1=12251&r2=12252&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_tm2_grid.py Wed 
Jan 12 16:39:03 2011
@@ -32,6 +32,3 @@
 value.set(200 * 1e-6, 'csa')
 value.set('13C', 'heteronucleus')
 value.set('1H', 'proton')
-
-# Select the model-free model.
-model_free.select_model(model='tm2')