r8690 - /branches/ave_noe/test_suite/unit_tests/spin_testing_base.py -- January 28, 2009 - 11:30

Author: bugman
Date: Wed Jan 28 11:30:24 2009
New Revision: 8690

URL: http://svn.gna.org/viewcvs/relax?rev=8690&view=rev
Log:
Wrote a second unit test for the creation of a pseudo-spin.


Modified:
    branches/ave_noe/test_suite/unit_tests/spin_testing_base.py

Modified: branches/ave_noe/test_suite/unit_tests/spin_testing_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/ave_noe/test_suite/unit_tests/spin_testing_base.py?rev=8690&r1=8689&r2=8690&view=diff
==============================================================================
--- branches/ave_noe/test_suite/unit_tests/spin_testing_base.py (original)
+++ branches/ave_noe/test_suite/unit_tests/spin_testing_base.py Wed Jan 28 
11:30:24 2009
@@ -303,6 +303,53 @@
         self.assertEqual(dp.mol[0].res[0].spin[8].averaging, 'linear')
 
 
+    def test_create_pseudo_spin2(self):
+        """Test the creation of a pseudo-atom (test 2).
+
+        The function tested is both 
generic_fns.mol_res_spin.create_pseudo_spin() and
+        prompt.spin.create_pseudo().
+        """
+
+        # Create a few new protons.
+        self.spin_fns.create(100, 'H93', res_id='#Old mol:1')
+        self.spin_fns.create(101, 'H94', res_id='#Old mol:1')
+
+        # Get the data pipe.
+        dp = pipes.get_pipe('orig')
+
+        # Set some atomic positions.
+        dp.mol[0].res[0].spin[5].pos = [array([2.0, 0.0, 0.0]), array([-2.0, 
0.0, 0.0])]
+        dp.mol[0].res[0].spin[6].pos = [array([0.0, 2.0, 0.0]), array([0.0, 
-2.0, 0.0])]
+
+        # Create a pseudo-spin.
+        self.spin_fns.create_pseudo('Q10', spin_num=105, members=['@H93', 
'@H94'], averaging='linear')
+
+        # Test that the spin numbers are correct.
+        self.assertEqual(dp.mol[0].res[0].spin[5].num, 100)
+        self.assertEqual(dp.mol[0].res[0].spin[6].num, 101)
+        self.assertEqual(dp.mol[0].res[0].spin[7].num, 105)
+
+        # Test that the spin names are correct.
+        self.assertEqual(dp.mol[0].res[0].spin[5].name, 'H93')
+        self.assertEqual(dp.mol[0].res[0].spin[6].name, 'H94')
+        self.assertEqual(dp.mol[0].res[0].spin[7].name, 'Q10')
+
+        # Test the averaged position.
+        self.assertEqual(len(dp.mol[0].res[0].spin[7].pos), 2)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[0][0], 1.0)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[0][1], 1.0)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[0][2], 0.0)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[1][0], -1.0)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[1][1], -1.0)
+        self.assertEqual(dp.mol[0].res[0].spin[7].pos[1][2], 0.0)
+
+        # Test the pseudo-spin info.
+        self.assertEqual(dp.mol[0].res[0].spin[5].pseudo_atom, 'Q10')
+        self.assertEqual(dp.mol[0].res[0].spin[6].pseudo_atom, 'Q10')
+        self.assertEqual(dp.mol[0].res[0].spin[7].members, ['@H93', '@H94'])
+        self.assertEqual(dp.mol[0].res[0].spin[7].averaging, 'linear')
+
+
     def test_create_spin(self):
         """Test the creation of a spin.