r26789 - /branches/frame_order_cleanup/test_suite/system_tests/frame_order.py -- November 27, 2014 - 17:56

Author: bugman
Date: Thu Nov 27 17:56:25 2014
New Revision: 26789

URL: http://svn.gna.org/viewcvs/relax?rev=26789&view=rev
Log:
Fixes for the Frame_order.test_simulate_rotor_z_axis system test.

Now 6 atoms are being created at X, -X, Y, -Y, Z, and -Z, 100 Angstrom from 
the origin.  This is
required so that the CoM is at the origin, to allow the CoM-pivot vector to 
be unchanged at
[1, 0, 0] so that the axis alpha angle of pi/2 creates an axis parallel to Z. 
 The origin to atom
distance check has also been loosened due to the PDB truncation artifact.


Modified:
    branches/frame_order_cleanup/test_suite/system_tests/frame_order.py

Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/frame_order.py?rev=26789&r1=26788&r2=26789&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/frame_order.py 
(original)
+++ branches/frame_order_cleanup/test_suite/system_tests/frame_order.py Thu 
Nov 27 17:56:25 2014
@@ -395,10 +395,13 @@
         # The 3 atomic positions.
         atom_pos = 100.0 * eye(3)
 
-        # Create a single atom structure.
+        # Create a 6 atom structure.
         self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='X', res_num=1, pos=atom_pos[0]+pivot, element='N')
         self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='Y', res_num=2, pos=atom_pos[1]+pivot, element='N')
         self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='Z', res_num=3, pos=atom_pos[2]+pivot, element='N')
+        self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='nX', res_num=4, pos=-atom_pos[0]+pivot, element='N')
+        self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='nY', res_num=5, pos=-atom_pos[1]+pivot, element='N')
+        self.interpreter.structure.add_atom(mol_name='axes', atom_name='N', 
res_name='nZ', res_num=6, pos=-atom_pos[2]+pivot, element='N')
 
         # Set up the moving domain.
         self.interpreter.domain(id='X', spin_id=':1')
@@ -3214,7 +3217,7 @@
                 print("Checking residue %s %s, atom %s %s, at shifted 
position %s, with spherical coordinates %s." % (res_num, res_name, atom_num, 
atom_name, new_pos, [r, theta, phi]))
 
                 # The vector length.
-                self.assertAlmostEqual(r, 100.0, 3)
+                self.assertAlmostEqual(r/100.0, 1.0, 4)
 
                 # Check the X vector.
                 if res_name == 'X':