Author: bugman
Date: Thu Dec 11 19:01:54 2014
New Revision: 27099
URL: http://svn.gna.org/viewcvs/relax?rev=27099&view=rev
Log:
Modified the Structure.test_superimpose_fit_to_mean system test.
This is also to demonstrate a bug, this time in the structure.superimpose
user function, in which
the algorithm causes a translation and rotation of all atoms rather than just
those selected by the
atom_id argument.
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=27099&r1=27098&r2=27099&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Thu Dec 11 19:01:54 2014
@@ -4331,6 +4331,9 @@
self.interpreter.structure.read_pdb('1J7P_1st_NH.pdb', dir=path,
set_model_num=1, set_mol_name='CaM')
self.interpreter.structure.read_pdb('1J7P_1st_NH_rot.pdb', dir=path,
set_model_num=2, set_mol_name='CaM')
+ # Add an atom that should not be superimposed.
+ self.interpreter.structure.add_atom(mol_name='uniform_mol1',
atom_name='Ti', res_name='TST', res_num=1, pos=[[1.0, 2.0, 3.0], [2.0, 3.0,
4.0]], element='Ti', pdb_record='HETATM')
+
# Superimpose the backbone heavy atoms.
self.interpreter.structure.superimpose(method='fit to mean',
atom_id='@N,C,CA,O')
@@ -4341,6 +4344,11 @@
self.assertAlmostEqual(model1.x[i], model2.x[i], 2)
self.assertAlmostEqual(model1.y[i], model2.y[i], 2)
self.assertAlmostEqual(model1.z[i], model2.z[i], 2)
+
+ # The last atom must be different.
+ self.assertNotAlmostEqual(model1.x[-1], model2.x[-1], 2)
+ self.assertNotAlmostEqual(model1.y[-1], model2.y[-1], 2)
+ self.assertNotAlmostEqual(model1.z[-1], model2.z[-1], 2)
def test_superimpose_fit_to_mean2(self):
r27099 - /trunk/test_suite/system_tests/structure.py