Author: bugman
Date: Tue Sep 30 15:32:36 2014
New Revision: 26096
URL: http://svn.gna.org/viewcvs/relax?rev=26096&view=rev
Log:
Created the Structure.test_mean system test.
This is to test the functionality of a planned new feature, the structure.mean
user function. This
is an analysis aid that will calculate the mean structure from all loaded
models.
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=26096&r1=26095&r2=26096&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Tue Sep 30 15:32:36 2014
@@ -2726,6 +2726,33 @@
self.interpreter.results.read(file=path+sep+'str_internal')
+ def test_mean(self):
+ """Test the U{structure.mean user
function<http://www.nmr-relax.com/manual/structure_mean.html>}."""
+
+ # Create 2 models.
+ self.interpreter.structure.add_model(model_num=1)
+ self.interpreter.structure.add_model(model_num=2)
+
+ # Add a single atom.
+ self.interpreter.structure.add_atom(atom_name='N', res_name='Tyr',
res_num=2, pos=[[0., 0., 0.], [1., 2., -2.]], element='N')
+ self.interpreter.structure.add_atom(atom_name='N', res_name='Phe',
res_num=3, pos=[[-1., -2., 2.], [1., 2., -2.]], element='N')
+
+ # Calculate the mean.
+ self.interpreter.structure.mean()
+
+ # Test the molecule data.
+ self.assertEqual(len(cdp.structure.structural_data), 1)
+ self.assertEqual(len(cdp.structure.structural_data[0].mol), 1)
+ mol = cdp.structure.structural_data[0].mol[0]
+ self.assertEqual(len(mol.atom_names), 2)
+ self.assertEqual(mol.x[0], 0.5)
+ self.assertEqual(mol.y[0], 1.0)
+ self.assertEqual(mol.z[0], -1.0)
+ self.assertEqual(mol.x[1], 0.0)
+ self.assertEqual(mol.y[1], 0.0)
+ self.assertEqual(mol.z[1], 0.0)
+
+
def test_metadata_xml(self):
"""Test the storage and loading of metadata into an XML state file."""
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