Author: bugman
Date: Thu Jan 29 17:17:34 2015
New Revision: 27363
URL: http://svn.gna.org/viewcvs/relax?rev=27363&view=rev
Log:
Fixes for the Structure.test_align_molecules_end_truncation system test.
This system test had only been partly converted from the old
Structure.test_align_molecules2 system
test it had been copied from.
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=27363&r1=27362&r2=27363&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Thu Jan 29 17:17:34 2015
@@ -398,23 +398,20 @@
self.interpreter.structure.delete(atom_id="#CaM C:1-3")
self.interpreter.structure.delete(atom_id="#CaM C:75-100")
+ # Copy the data pipe for late comparison.
+ self.interpreter.pipe.copy('mf', 'comp')
+
# Superimpose the backbone heavy atoms.
- self.interpreter.structure.align(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.
- mol1 = cdp.structure.structural_data[0].mol[0]
- mol2 = cdp.structure.structural_data[0].mol[1]
- for i in range(len(mol1.atom_name)):
- if mol1.res_num[i] == 1:
- continue
- self.assertAlmostEqual(mol1.x[i], mol2.x[i], 2)
- self.assertAlmostEqual(mol1.y[i], mol2.y[i], 2)
- self.assertAlmostEqual(mol1.z[i], mol2.z[i], 2)
-
- # The last atom must be different - it is not displaced.
- self.assertAlmostEqual(mol1.x[-1] - mol2.x[-1], -1.0, 2)
- self.assertAlmostEqual(mol1.y[-1] - mol2.y[-1], -1.0, 2)
- self.assertAlmostEqual(mol1.z[-1] - mol2.z[-1], -1.0, 2)
+ self.interpreter.structure.align(method='fit to mean',
atom_id='@N,C,CA,O')
+
+ # Check that nothing has moved.
+ for mol_index in range(3):
+ mol1 = ds['mf'].structure.structural_data[0].mol[mol_index]
+ mol2 = ds['comp'].structure.structural_data[0].mol[mol_index]
+ for i in range(len(mol1.atom_name)):
+ self.assertAlmostEqual(mol1.x[i], mol2.x[i])
+ self.assertAlmostEqual(mol1.y[i], mol2.y[i])
+ self.assertAlmostEqual(mol1.z[i], mol2.z[i])
def test_alt_loc_missing(self):
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