r11279 - /1.3/test_suite/system_tests/n_state_model.py -- July 02, 2010 - 11:50

Author: bugman
Date: Fri Jul  2 11:50:32 2010
New Revision: 11279

URL: http://svn.gna.org/viewcvs/relax?rev=11279&view=rev
Log:
Activated the paramag centre finding system test.

This currently fails as the code to do this does not exist.


Modified:
    1.3/test_suite/system_tests/n_state_model.py

Modified: 1.3/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/n_state_model.py?rev=11279&r1=11278&r2=11279&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Fri Jul  2 11:50:32 2010
@@ -316,6 +316,31 @@
         self.assertAlmostEqual(cdp.q_pcs, 0.0)
 
 
+    def test_paramag_centre_fit(self):
+        """Test the use of RDCs and PCSs to find the alignment tensor."""
+
+        # Set the mode to use both RDCs and PCSs.
+        ds.mode = 'all'
+
+        # Execute the script.
+        self.interpreter.run(script_file=__main__.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'paramag_centre_fit.py')
+
+        # Check the paramagnetic centre position.
+        self.assertAlmostEqual(cdp.paramagnetic_centre[0], 32.555)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[1], -19.130)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[2], 27.775)
+
+        # Test the optimised values.
+        self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
+        self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
+        self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
+        self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
+        self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
+        self.assertAlmostEqual(cdp.chi2, 0.0)
+        self.assertAlmostEqual(cdp.q_rdc, 0.0)
+        self.assertAlmostEqual(cdp.q_pcs, 0.0)
+
+
     def test_pcs_fit_true_pos(self):
         """Test the fit of DNA PCSs at the true Ln3+ position."""