Author: bugman
Date: Mon Sep 22 09:59:35 2014
New Revision: 25942
URL: http://svn.gna.org/viewcvs/relax?rev=25942&view=rev
Log:
Created the Structure.test_collapse_ensemble system test.
This is used to test a planned feature of the internal structural object. The
collapse_ensemble()
method will be created to remove all but one model in the structural ensemble.
Modified:
trunk/test_suite/system_tests/structure.py
Modified: trunk/test_suite/system_tests/structure.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=25942&r1=25941&r2=25942&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Mon Sep 22 09:59:35 2014
@@ -243,6 +243,33 @@
# Superimpose.
self.interpreter.structure.superimpose(method='fit to first',
centre_type='CoM')
+
+
+ def test_collapse_ensemble(self):
+ """Test the collapse_ensemble() method of the internal structural
object."""
+
+ # Create 2 models.
+ self.interpreter.structure.add_model(model_num=1)
+ self.interpreter.structure.add_model(model_num=2)
+
+ # Add an atom.
+ self.interpreter.structure.add_atom(atom_name='H', res_name='Gly',
res_num=1, pos=[[0.0, 1.0, 2.0], [1.0, 2.0, 3.0]], element='H')
+
+ # Collapse the ensemble to the 2nd model.
+ cdp.structure.collapse_ensemble(model_num=2, model_to=1)
+
+ # Check the collapsed ensemble.
+ self.assert_(hasattr(cdp, 'structure'))
+ self.assertEqual(len(cdp.structure.structural_data), 1)
+ self.assertEqual(cdp.structure.structural_data[0].num, 1)
+ self.assertEqual(len(cdp.structure.structural_data[0].mol), 1)
+
+ # Check the atomic data.
+ mol = cdp.structure.structural_data[0].mol[0]
+ self.assertEqual(len(mol.atom_name), 1)
+ self.assertEqual(mol.x[0], 1.0)
+ self.assertEqual(mol.y[0], 2.0)
+ self.assertEqual(mol.z[0], 3.0)
def test_create_diff_tensor_pdb(self):
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