Author: bugman
Date: Wed Feb 11 10:29:27 2015
New Revision: 27625
URL: http://svn.gna.org/viewcvs/relax?rev=27625&view=rev
Log:
Fixes for a number of Structure system tests for the sorted structural data
changes.
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=27625&r1=27624&r2=27625&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Wed Feb 11 10:29:27 2015
@@ -104,7 +104,7 @@
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')
+ self.interpreter.structure.add_atom(mol_name='uniform_mol1',
atom_name='Ti', res_name='TST', res_num=100, pos=[[1.0, 2.0, 3.0], [1.0, 2.0,
3.0]], element='Ti', pdb_record='HETATM')
# The alignment.
self.interpreter.structure.superimpose(pipes=['ref', 'align'],
method='fit to first', atom_id='@N,H', displace_id='@N,H')
@@ -174,7 +174,7 @@
["H", "HIS", 29, 4.107, -7.113, 7.347],
["N", "ALA", 30, 0.000, -0.000, 10.000],
["H", "ALA", 30, 0.000, -0.000, 11.020],
- ["Ti", "TST", 1, 1.000, 2.000, 3.000]
+ ["Ti", "TST", 100, 1.000, 2.000, 3.000]
]
# The selection object.
@@ -253,8 +253,8 @@
self.interpreter.structure.translate(T=[0., 0., 1.], atom_id='#2')
# Add some atoms that should not be aligned.
- self.interpreter.structure.add_atom(mol_name='1', atom_name='Ti',
res_name='TST', res_num=1, pos=[1.0, 2.0, 3.0], element='Ti',
pdb_record='HETATM')
- self.interpreter.structure.add_atom(mol_name='2', atom_name='Ti',
res_name='TST', res_num=1, pos=[1.0, 2.0, 3.0], element='Ti',
pdb_record='HETATM')
+ self.interpreter.structure.add_atom(mol_name='1', atom_name='Ti',
res_name='TST', res_num=100, pos=[1.0, 2.0, 3.0], element='Ti',
pdb_record='HETATM')
+ self.interpreter.structure.add_atom(mol_name='2', atom_name='Ti',
res_name='TST', res_num=100, pos=[1.0, 2.0, 3.0], element='Ti',
pdb_record='HETATM')
# The alignment.
self.interpreter.structure.superimpose(pipes=['ref', 'align'],
molecules=[['ref'], ['1', '2']], method='fit to first', atom_id='@N,H',
displace_id='@N,H')
@@ -324,7 +324,7 @@
["H", "HIS", 29, 4.107, -7.113, 7.347],
["N", "ALA", 30, 0.000, -0.000, 10.000],
["H", "ALA", 30, 0.000, -0.000, 11.020],
- ["Ti", "TST", 1, 1.000, 2.000, 3.000]
+ ["Ti", "TST", 100, 1.000, 2.000, 3.000]
]
# The selection object.
@@ -375,10 +375,10 @@
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)
+ # The first 'Ti' atom must be different - it is not displaced.
+ self.assertAlmostEqual(mol1.x[0] - mol2.x[0], -1.0, 2)
+ self.assertAlmostEqual(mol1.y[0] - mol2.y[0], -1.0, 2)
+ self.assertAlmostEqual(mol1.z[0] - mol2.z[0], -1.0, 2)
def test_align_molecules_end_truncation(self):
@@ -4867,10 +4867,10 @@
self.assertAlmostEqual(model1.y[i], model2.y[i], 2)
self.assertAlmostEqual(model1.z[i], model2.z[i], 2)
- # 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)
+ # The first 'Ti' atom must be different - it is not displaced.
+ self.assertAlmostEqual(model1.x[0] - model2.x[0], -1.0, 2)
+ self.assertAlmostEqual(model1.y[0] - model2.y[0], -1.0, 2)
+ self.assertAlmostEqual(model1.z[0] - model2.z[0], -1.0, 2)
def test_superimpose_fit_to_mean2(self):
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