r11316 - in /1.3/test_suite/system_tests: n_state_model.py scripts/n_state_model/paramag_centre_fit.py -- July 19, 2010 - 11:59

Author: bugman
Date: Mon Jul 19 11:59:05 2010
New Revision: 11316

URL: http://svn.gna.org/viewcvs/relax?rev=11316&view=rev
Log:
Large speed ups of the Ln3+ position finding system test.


Modified:
    1.3/test_suite/system_tests/n_state_model.py
    1.3/test_suite/system_tests/scripts/n_state_model/paramag_centre_fit.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=11316&r1=11315&r2=11316&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Mon Jul 19 11:59:05 2010
@@ -337,19 +337,19 @@
         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, 3)
-        self.assertAlmostEqual(cdp.paramagnetic_centre[1], -19.130, 3)
-        self.assertAlmostEqual(cdp.paramagnetic_centre[2], 27.775, 3)
-
-        # 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, 3)
-        self.assertAlmostEqual(cdp.q_rdc, 0.0, 3)
-        self.assertAlmostEqual(cdp.q_pcs, 0.0, 3)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[0], 32.555, 1)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[1], -19.130, 1)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[2], 27.775, 1)
+
+        # Test the optimised values.
+        self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000, 5)
+        self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000, 5)
+        self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000, 5)
+        self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000, 5)
+        self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000, 5)
+        self.assertAlmostEqual(cdp.chi2, 0.0, 2)
+        self.assertAlmostEqual(cdp.q_rdc, 0.0, 2)
+        self.assertAlmostEqual(cdp.q_pcs, 0.0, 2)
 
 
     def test_pcs_back_calc(self):

Modified: 
1.3/test_suite/system_tests/scripts/n_state_model/paramag_centre_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/n_state_model/paramag_centre_fit.py?rev=11316&r1=11315&r2=11316&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/n_state_model/paramag_centre_fit.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/n_state_model/paramag_centre_fit.py 
Mon Jul 19 11:59:05 2010
@@ -30,6 +30,17 @@
 
 # Load the spins.
 structure.load_spins()
+
+# Deselect most spins (to speed things up).
+deselect.spin()
+select.spin(":83")
+select.spin(":84")
+select.spin(":85")
+select.spin(":111")
+select.spin(":130")
+select.spin(":131")
+select.spin(":132")
+select.spin(":148")
 
 # Load the NH vectors.
 structure.vectors(spin_id='@N', attached='H', ave=False)