r27625 - /trunk/test_suite/system_tests/structure.py -- February 11, 2015 - 10:29

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):