r6835 - in /1.3/test_suite/system_tests: jw_mapping.py scripts/jw_mapping.py -- July 08, 2008 - 07:06

Author: semor
Date: Tue Jul  8 07:06:37 2008
New Revision: 6835

URL: http://svn.gna.org/viewcvs/relax?rev=6835&view=rev
Log:
Added a script to test jw_mapping.

This one is based on the same code for testing the consistency testing code.


Added:
    1.3/test_suite/system_tests/scripts/jw_mapping.py
Modified:
    1.3/test_suite/system_tests/jw_mapping.py

Modified: 1.3/test_suite/system_tests/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/jw_mapping.py?rev=6835&r1=6834&r2=6835&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/jw_mapping.py (original)
+++ 1.3/test_suite/system_tests/jw_mapping.py Tue Jul  8 07:06:37 2008
@@ -119,3 +119,10 @@
         for res in residue_loop():
             self.assertEqual(res.spin[0].r, NH_BOND_LENGTH)
             self.assertEqual(res.spin[0].csa, N15_CSA)
+
+
+    def test_mapping(self):
+        """Test a complete jw mapping run using a script."""
+
+        # Execute the script.
+        self.relax.interpreter.run(script_file=sys.path[-1] + 
'/test_suite/system_tests/scripts/jw_mapping.py')

Added: 1.3/test_suite/system_tests/scripts/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/jw_mapping.py?rev=6835&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/jw_mapping.py (added)
+++ 1.3/test_suite/system_tests/scripts/jw_mapping.py Tue Jul  8 07:06:37 2008
@@ -1,0 +1,46 @@
+"""Script for jw_mapping testing."""
+
+# Python module imports.
+from os import devnull
+import sys
+
+# Create the run.
+name = 'jw_mapping'
+pipe.create(name, 'jw')
+
+# Load the sequence.
+sequence.read(sys.path[-1] + 
'/test_suite/system_tests/data/jw_mapping/noe.dat')
+
+# Load the relaxation data.
+relax_data.read('R1', '600', 600.0 * 1e6, sys.path[-1] + 
'/test_suite/system_tests/data/jw_mapping/R1.dat')
+relax_data.read('R2', '600', 600.0 * 1e6, sys.path[-1] + 
'/test_suite/system_tests/data/jw_mapping/R2.dat')
+relax_data.read('NOE', '600', 600.0 * 1e6, sys.path[-1] + 
'/test_suite/system_tests/data/jw_mapping/noe.dat')
+
+# Set the nuclei types
+value.set('15N', 'heteronucleus')
+value.set('1H', 'proton')
+
+# Set the bond length and CSA values.
+value.set(1.02 * 1e-10, 'bond_length')
+value.set(-172 * 1e-6, 'csa')
+
+# Set the frequency.
+jw_mapping.set_frq(frq=600.0 * 1e6)
+
+# Jw mapping.
+calc()
+
+# Monte Carlo simulations.
+monte_carlo.setup(number=500)
+monte_carlo.create_data()
+calc()
+monte_carlo.error_analysis()
+
+# Create grace files.
+grace.write(y_data_type='j0', file=devnull, force=True)
+grace.write(y_data_type='jwx', file=devnull, force=True)
+grace.write(y_data_type='jwh', file=devnull, force=True)
+
+# Finish.
+results.write(file=devnull, force=True)
+state.save(devnull, force=True)