Author: bugman
Date: Wed Dec 10 16:37:18 2014
New Revision: 27058
URL: http://svn.gna.org/viewcvs/relax?rev=27058&view=rev
Log:
Created the Structure.test_rmsd_molecules system test.
This will be used to implement a new molecules argument for the structure.rmsd
user function so that
the RMSD between different molecules rather than different models can be
calculated.
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=27058&r1=27057&r2=27058&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Wed Dec 10 16:37:18 2014
@@ -4085,6 +4085,31 @@
self.assertAlmostEqual(cdp.structure.rmsd, 2./3*sqrt(2))
+ def test_rmsd_molecules(self):
+ """Test the structure.rmsd user function for different molecules in
one pipe.
+
+ This checks the molecules argument of the U{structure.rmsd user
function<http://www.nmr-relax.com/manual/structure_rmsd.html>}.
+ """
+
+ # Create three molecules 'X', 'Y', and 'Z' with a some atoms.
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=1, mol_name='X', pos=[1., 0., -1.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=1, mol_name='Y', pos=[0., 0., 0.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=1, mol_name='Z', pos=[-1., 0., 1.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=2, mol_name='X', pos=[1., 2., -1.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=2, mol_name='Y', pos=[0., 2., 0.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=2, mol_name='Z', pos=[-1., 2., 1.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=3, mol_name='X', pos=[1., 20., -1.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=3, mol_name='Y', pos=[0., 20., 0.], element='S')
+ self.interpreter.structure.add_atom(atom_name='A', res_name='UNK',
res_num=3, mol_name='Z', pos=[-1., 20., 1.], element='S')
+
+ # Calculate the RMSD.
+ self.interpreter.structure.rmsd(molecules=['X', 'Y', 'Z'])
+
+ # Checks.
+ self.assert_(hasattr(cdp.structure, 'rmsd'))
+ self.assertAlmostEqual(cdp.structure.rmsd, 2./3*sqrt(2))
+
+
def test_rmsd_ubi(self):
"""Test the structure.rmsd user function on the truncated ubiquitin
ensemble."""
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
