r27755 - /trunk/test_suite/system_tests/rdc.py -- March 03, 2015 - 16:46

Author: bugman
Date: Tue Mar  3 16:46:48 2015
New Revision: 27755

URL: http://svn.gna.org/viewcvs/relax?rev=27755&view=rev
Log:
Created the Rdc.test_calc_q_factors_no_tensor system test.

This is to demonstrate a failure in the rdc.calc_q_factors user function when 
no alignment tensor is
present.  In addition, the test is also triggering an earlier problem of spin 
isotope information
being missing.  However the isotope is not required if the tensor is absent.


Modified:
    trunk/test_suite/system_tests/rdc.py

Modified: trunk/test_suite/system_tests/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/rdc.py?rev=27755&r1=27754&r2=27755&view=diff
==============================================================================
--- trunk/test_suite/system_tests/rdc.py        (original)
+++ trunk/test_suite/system_tests/rdc.py        Tue Mar  3 16:46:48 2015
@@ -36,6 +36,35 @@
 
 class Rdc(SystemTestCase):
     """Class for testing RDC operations."""
+
+    def test_calc_q_factors_no_tensor(self):
+        """Test the operation of the rdc.calc_q_factors user function when 
no alignment tensor is present."""
+
+        # Create a data pipe.
+        self.interpreter.pipe.create('orig', 'N-state')
+
+        # Data directory.
+        dir = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep
+
+        # Load the spins.
+        self.interpreter.sequence.read(file='tb.txt', dir=dir, spin_id_col=1)
+        self.interpreter.sequence.attach_protons()
+        self.interpreter.sequence.display()
+
+        # Load the RDCs.
+        self.interpreter.rdc.read(align_id='tb', file='tb.txt', dir=dir, 
spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=4)
+        self.interpreter.sequence.display()
+
+        # Create back-calculated RDC values from the real values.
+        for interatom in interatomic_loop():
+            if hasattr(interatom, 'rdc'):
+                if not hasattr(interatom, 'rdc_bc'):
+                    interatom.rdc_bc = {}
+                interatom.rdc_bc['tb'] = interatom.rdc['tb'] + 1.0
+
+        # Q factors.
+        self.interpreter.rdc.calc_q_factors()
+
 
     def test_rdc_copy(self):
         """Test the operation of the rdc.copy user function."""