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':
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