r27098 - /trunk/test_suite/system_tests/structure.py -- December 11, 2014 - 18:55

Author: bugman
Date: Thu Dec 11 18:55:25 2014
New Revision: 27098

URL: http://svn.gna.org/viewcvs/relax?rev=27098&view=rev
Log:
Modified the Structure.test_align system test to show a failure of the 
structure.align user function.

The alignment causes all atoms in the structural object to be translated and 
rotated, whereas it
should only operate on the atoms of 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=27098&r1=27097&r2=27098&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py  (original)
+++ trunk/test_suite/system_tests/structure.py  Thu Dec 11 18:55:25 2014
@@ -100,6 +100,9 @@
         self.interpreter.structure.rotate(R=R, model=2)
         self.interpreter.structure.translate(T=[1., 1., 1.], model=1)
         self.interpreter.structure.translate(T=[0., 0., 1.], model=2)
+
+        # Add some atoms that should not be aligned.
+        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], [1.0, 2.0, 
3.0]], element='Ti', pdb_record='HETATM')
 
         # The alignment.
         self.interpreter.structure.align(pipes=['ref', 'align'], method='fit 
to first', atom_id='@N,H')
@@ -149,6 +152,7 @@
             ["H", "NH", 19,   0.273, -0.840,  0.510],
             ["N", "NH", 20,   0.000,  0.000,  0.000],
             #["H", "NH", 20,   0.000, -0.000,  1.020]
+            ["Ti", "TST", 1,  1.000,  2.000,  3.000]
         ]
 
         # The selection object.