r8103 - in /1.3/test_suite/system_tests: generic.py scripts/xh_vector_dist.py -- December 03, 2008 - 20:32

Author: bugman
Date: Wed Dec  3 20:32:48 2008
New Revision: 8103

URL: http://svn.gna.org/viewcvs/relax?rev=8103&view=rev
Log:
Added a system test for the creation of an XH bond vector distribution.

This test mimics the script used to create figure 7.8 of my PhD thesis
(http://eprints.infodiv.unimelb.edu.au/archive/00002799/).


Added:
    1.3/test_suite/system_tests/scripts/xh_vector_dist.py
Modified:
    1.3/test_suite/system_tests/generic.py

Modified: 1.3/test_suite/system_tests/generic.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/generic.py?rev=8103&r1=8102&r2=8103&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/generic.py (original)
+++ 1.3/test_suite/system_tests/generic.py Wed Dec  3 20:32:48 2008
@@ -71,3 +71,10 @@
 
         # Test if the difference is 0.2!
         self.assertAlmostEqual(dp_new.mol[0].res[7].spin[0].s2, 0.2)
+
+
+    def test_xh_vector_distribution(self):
+        """Test the creation of a PDB representation of the distribution of 
XH bond vectors."""
+
+        # Execute the script.
+        self.relax.interpreter.run(script_file=sys.path[-1] + 
'/test_suite/system_tests/scripts/xh_vector_dist.py')

Added: 1.3/test_suite/system_tests/scripts/xh_vector_dist.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/xh_vector_dist.py?rev=8103&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/xh_vector_dist.py (added)
+++ 1.3/test_suite/system_tests/scripts/xh_vector_dist.py Wed Dec  3 20:32:48 
2008
@@ -1,0 +1,27 @@
+# System test for creating a PDB representation of the distribution of XH 
bond vectors.
+
+import sys
+
+
+# The paths to the data files.
+path = sys.path[-1] + '/test_suite/shared_data/'
+
+# Create the data pipe.
+pipe.create('vectors', 'mf')
+
+# Load the PDB file.
+structure.read_pdb('Ap4Aase_res1-12.pdb', dir=path+'structures')
+
+# Load the backbone amide 15N spins from the structure.
+structure.load_spins(spin_id='@N')
+
+# Set the XH vectors.
+structure.vectors()
+
+# Create the PDB file.
+structure.create_vector_dist(file='devnull', force=True)
+
+# PyMOL.
+pymol.view()
+pymol.cartoon()
+pymol.vector_dist()