r18205 - in /trunk/test_suite: shared_data/saved_states/pcs_structural_noise_test.bz2 system_tests/pcs.py -- January 15, 2013 - 20:54

Author: bugman
Date: Tue Jan 15 20:54:57 2013
New Revision: 18205

URL: http://svn.gna.org/viewcvs/relax?rev=18205&view=rev
Log:
Created the Pcs.test_structural_noise system test for the new 
pcs.structural_noise user function.


Added:
    trunk/test_suite/shared_data/saved_states/pcs_structural_noise_test.bz2   
(with props)
Modified:
    trunk/test_suite/system_tests/pcs.py

Added: trunk/test_suite/shared_data/saved_states/pcs_structural_noise_test.bz2
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/saved_states/pcs_structural_noise_test.bz2?rev=18205&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 
trunk/test_suite/shared_data/saved_states/pcs_structural_noise_test.bz2
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream

Modified: trunk/test_suite/system_tests/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/pcs.py?rev=18205&r1=18204&r2=18205&view=diff
==============================================================================
--- trunk/test_suite/system_tests/pcs.py (original)
+++ trunk/test_suite/system_tests/pcs.py Tue Jan 15 20:54:57 2013
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2011-2012 Edward d'Auvergne                                  
 #
+# Copyright (C) 2011-2013 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -101,3 +101,39 @@
         for spin in spin_loop():
             self.assertEqual(pcs[i], spin.pcs['tb'])
             i += 1
+
+
+    def test_structural_noise(self):
+        """Test the operation of the pcs.structural_noise user function."""
+
+        # The file.
+        state = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'saved_states'+sep+'pcs_structural_noise_test.bz2'
+
+        # Load the state.
+        self.interpreter.state.load(state)
+
+        # Structural noise (twice to make sure old errors are removed 
properly from the PCS error).
+        self.interpreter.pcs.structural_noise(rmsd=200.0, sim_num=100, 
file='devnull', dir=None, force=True)
+        self.interpreter.pcs.structural_noise(rmsd=0.2, sim_num=10000, 
file='devnull', dir=None, force=True)
+
+        # The simulated data (from 1,000,000 randomisations of 0.2 Angstrom 
RMSD).
+        pcs_struct_err = {
+            'Dy N-dom': 0.014643633242475744,
+            'Er N-dom': 0.0047594540182391868,
+            'Tm N-dom': 0.010454580925459261,
+            'Tb N-dom': 0.01613972832580988
+        }
+        pcs_err = {
+            'Dy N-dom': 0.1010664929367797,
+            'Er N-dom': 0.10011319794388618,
+            'Tm N-dom': 0.1005450061531003,
+            'Tb N-dom': 0.10129408092495312
+        }
+
+        # Alias the single spin.
+        spin = cdp.mol[0].res[0].spin[0]
+
+        # Test the PCS data.
+        for id in ['Dy N-dom', 'Tb N-dom', 'Tm N-dom', 'Er N-dom']:
+            self.assertAlmostEqual(spin.pcs_struct_err[id], 
pcs_struct_err[id], 3)
+            self.assertAlmostEqual(spin.pcs_err[id], pcs_err[id], 3)