r14164 - /branches/gui_testing/test_suite/system_tests/model_free.py -- August 05, 2011 - 10:50

Author: bugman
Date: Fri Aug  5 10:50:08 2011
New Revision: 14164

URL: http://svn.gna.org/viewcvs/relax?rev=14164&view=rev
Log:
The results from the dauvergne_protocol system test are now thoroughly 
checked.


Modified:
    branches/gui_testing/test_suite/system_tests/model_free.py

Modified: branches/gui_testing/test_suite/system_tests/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/gui_testing/test_suite/system_tests/model_free.py?rev=14164&r1=14163&r2=14164&view=diff
==============================================================================
--- branches/gui_testing/test_suite/system_tests/model_free.py (original)
+++ branches/gui_testing/test_suite/system_tests/model_free.py Fri Aug  5 
10:50:08 2011
@@ -33,6 +33,7 @@
 from base_classes import SystemTestCase
 from data import Relax_data_store; ds = Relax_data_store()
 from generic_fns import pipes
+from generic_fns.mol_res_spin import spin_loop
 from physical_constants import N15_CSA, NH_BOND_LENGTH
 from relax_io import DummyFileObject, open_read_file
 from status import Status; status = Status()
@@ -219,6 +220,67 @@
 
         # Execute the script.
         self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'model_free'+sep+'dauvergne_protocol.py')
+
+        # Check the diffusion tensor.
+        self.assertEqual(cdp.diff_tensor.type, 'sphere')
+        self.assertAlmostEqual(cdp.diff_tensor.tm, 1e-8)
+        self.assertEqual(cdp.diff_tensor.fixed, True)
+
+        # The global minimisation info.
+        self.assertAlmostEqual(cdp.chi2, 4e-19)
+
+        # The spin ID info.
+        mol_names = ["sphere_mol1"] * 9
+        res_names = ["GLY"] * 9
+        res_nums = range(1, 10)
+        spin_names = ["N"] * 9
+        spin_nums = numpy.array(range(9)) * 2 + 1
+
+        # Check the spin data.
+        i = 0
+        for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+            # The ID info.
+            self.assertEqual(mol_name, mol_names[i])
+            self.assertEqual(res_name, res_names[i])
+            self.assertEqual(res_num,  res_nums[i])
+            self.assertEqual(spin.name, spin_names[i])
+            self.assertEqual(spin.num,  spin_nums[i])
+
+            # The data.
+            self.assertEqual(spin.select, True)
+            self.assertEqual(spin.fixed, False)
+            self.assertEqual(spin.proton_type, '1H')
+            self.assertEqual(spin.heteronuc_type, '15N')
+            self.assertEqual(spin.attached_proton, None)
+            self.assertEqual(spin.nucleus, None)
+            self.assertAlmostEqual(spin.r, 1.02 * 1e-10)
+            self.assertAlmostEqual(spin.csa, -172e-6)
+
+            # The model-free data.
+            self.assertEqual(spin.model, 'm2')
+            self.assertEqual(spin.equation, 'mf_orig')
+            self.assertEqual(len(spin.params), 2)
+            self.assertEqual(spin.params[0], 'S2')
+            self.assertEqual(spin.params[1], 'te')
+            self.assertAlmostEqual(spin.s2, 0.8)
+            self.assertEqual(spin.s2f, None)
+            self.assertEqual(spin.s2s, None)
+            self.assertEqual(spin.local_tm, None)
+            self.assertAlmostEqual(spin.te, 20e-12)
+            self.assertEqual(spin.tf, None)
+            self.assertEqual(spin.ts, None)
+            self.assertEqual(spin.rex, None)
+
+            # The spin minimisation info.
+            self.assertEqual(spin.chi2, None)
+            self.assertEqual(spin.iter, None)
+            self.assertEqual(spin.f_count, None)
+            self.assertEqual(spin.g_count, None)
+            self.assertEqual(spin.h_count, None)
+            self.assertEqual(spin.warning, None)
+
+            # Increment the index.
+            i += 1
 
 
     def test_generate_ri(self):