Author: bugman
Date: Thu Dec 11 19:38:25 2014
New Revision: 27102
URL: http://svn.gna.org/viewcvs/relax?rev=27102&view=rev
Log:
Fixes for the Structure.test_superimpose_fit_to_mean system test for the
displace_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=27102&r1=27101&r2=27102&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Thu Dec 11 19:38:25 2014
@@ -4332,20 +4332,22 @@
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')
+ self.interpreter.structure.add_atom(mol_name='CaM', 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', displace_id=':82-114')
+ self.interpreter.structure.superimpose(method='fit to mean',
atom_id='@N,C,CA,O', displace_id=':82-5000')
# Check that the two structures now have the same atomic coordinates.
model1 = cdp.structure.structural_data[0].mol[0]
model2 = cdp.structure.structural_data[1].mol[0]
for i in range(len(model1.atom_name)):
+ if model1.res_num[i] == 1:
+ continue
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.
+ # The last atom must be different - it is not displaced.
self.assertAlmostEqual(model1.x[-1] - model2.x[-1], -1.0, 2)
self.assertAlmostEqual(model1.y[-1] - model2.y[-1], -1.0, 2)
self.assertAlmostEqual(model1.z[-1] - model2.z[-1], -1.0, 2)
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