r11307 - in /1.3/test_suite/system_tests: n_state_model.py scripts/n_state_model/paramag_centre_fit.py -- July 15, 2010 - 17:23

Author: bugman
Date: Thu Jul 15 17:23:28 2010
New Revision: 11307

URL: http://svn.gna.org/viewcvs/relax?rev=11307&view=rev
Log:
The Ln3+ position optimisation system test has been sped up by decreasing the 
accuracy.


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=11307&r1=11306&r2=11307&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Thu Jul 15 17:23:28 2010
@@ -337,9 +337,9 @@
         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)
+        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)
@@ -347,9 +347,9 @@
         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)
+        self.assertAlmostEqual(cdp.chi2, 0.0, 3)
+        self.assertAlmostEqual(cdp.q_rdc, 0.0, 3)
+        self.assertAlmostEqual(cdp.q_pcs, 0.0, 3)
 
 
     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=11307&r1=11306&r2=11307&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 
Thu Jul 15 17:23:28 2010
@@ -55,26 +55,45 @@
 # Set up the model.
 n_state_model.select_model(model='fixed')
 
-# Paramagnetic centre optimisation.
-paramag.centre(fix=False)
+# Paramagnetic centre optimisation
+real_pos = [32.555, -19.130, 27.775]
+
+#paramag.centre([  32.555,  -19.130,   27.775], fix=False)
+paramag.centre([ 32, -19, 28], fix=False)
 
 # Set the tensor elements.
-#cdp.align_tensors[0].Axx = -0.351261/2000
-#cdp.align_tensors[0].Ayy = 0.556994/2000
-#cdp.align_tensors[0].Axy = -0.506392/2000
-#cdp.align_tensors[0].Axz = 0.560544/2000
-#cdp.align_tensors[0].Ayz = -0.286367/2000
+cdp.align_tensors[0].Axx = -0.351261/2000
+cdp.align_tensors[0].Ayy = 0.556994/2000
+cdp.align_tensors[0].Axy = -0.506392/2000
+cdp.align_tensors[0].Axz = 0.560544/2000
+cdp.align_tensors[0].Ayz = -0.286367/2000
+print cdp.align_tensors[0].A
+
+#cdp.align_tensors[0].Axx = 0.0
+#cdp.align_tensors[0].Ayy = 0.0
+#cdp.align_tensors[0].Axy = 0.0
+#cdp.align_tensors[0].Axz = 0.0
+#cdp.align_tensors[0].Ayz = 0.0
 
 # Minimisation.
-grid_search(inc=3)
+#grid_search(inc=6)
 minimise('simplex', constraints=False, max_iter=500)
+#calc()
+
+print cdp.align_tensors[0].A
 
 # Write out a results file.
 results.write('devnull', force=True)
 
-# Show the tensors.
-align_tensor.display()
+## Show the tensors.
+#align_tensor.display()
+#
+# Print out
+print("A:\n" % cdp.align_tensors[0])
+print("centre: %s" % cdp.paramagnetic_centre)
+print("centre diff: %s" % (cdp.paramagnetic_centre - real_pos))
+print("chi2: %s" % cdp.chi2)
 
-# Print the contents of the current data pipe (for debugging Q-values).
-print(cdp)
-print((cdp.align_tensors[0]))
+# Map.
+#dx.map(params=['paramag_x', 'paramag_y', 'paramag_z'], inc=10, lower=[30, 
-20, 26], upper=[33, -18, 30])
+print cdp