Source Code for Module test_suite.unit_tests.align_tensor_testing_base

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  3  # Copyright (C) 2007-2008,2011-2012,2014 Edward d'Auvergne                    # 
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 21   
 22  # Python module imports. 
 23  from math import pi 
 24   
 25  # relax module imports. 
 26  from data_store import Relax_data_store; ds = Relax_data_store() 
 27  from pipe_control import pipes 
 28  from pipe_control.reset import reset 
 29  from lib.errors import RelaxError, RelaxNoPipeError, RelaxNoTensorError 
 30  from test_suite.unit_tests.base_classes import UnitTestCase 
 31   
 32   
 33 -class Align_tensor_base_class(UnitTestCase): 
 34      """Base class for the tests of the alignment tensor modules. 
 35   
 36      This includes both the 'prompt.align_tensor' and 'pipe_control.align_tensor' modules.  This base class also contains many shared unit tests. 
 37      """ 
 38   
 39 -    def setUp(self): 
 40          """Set up for all the alignment tensor unit tests.""" 
 41   
 42          # Add a data pipe to the data store. 
 43          ds.add(pipe_name='orig', pipe_type='mf') 
 44   
 45          # Add a second data pipe for copying tests. 
 46          ds.add(pipe_name='test', pipe_type='mf') 
 47   
 48          # Set the current data pipe to 'orig'. 
 49          pipes.switch('orig') 
 50   
 51   
 52 -    def test_copy_pull(self): 
 53          """Test the copying of an alignment tensor (pulling the data from another pipe). 
 54   
 55          The functions tested are both pipe_control.align_tensor.copy() and 
 56          prompt.align_tensor.copy(). 
 57          """ 
 58   
 59          # Initialise the tensor. 
 60          self.align_tensor_fns.init(tensor='Pf1', align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
 61   
 62          # Change the current data pipe. 
 63          pipes.switch('test') 
 64   
 65          # Get the data pipe. 
 66          dp = pipes.get_pipe('test') 
 67   
 68          # Copy the tensor to the test pipe. 
 69          self.align_tensor_fns.copy(tensor_from='Pf1', pipe_from='orig', tensor_to='Pf1') 
 70   
 71          # Test the alignment tensor. 
 72          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
 73          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
 74          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
 75          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
 76          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
 77   
 78   
 79 -    def test_copy_push(self): 
 80          """Test the copying of an alignment tensor (pushing the data from another pipe). 
 81   
 82          The functions tested are both pipe_control.align_tensor.copy() and 
 83          prompt.align_tensor.copy(). 
 84          """ 
 85   
 86          # Initialise the tensor. 
 87          self.align_tensor_fns.init(tensor='Pf1', align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
 88   
 89          # Copy the tensor to the test pipe. 
 90          self.align_tensor_fns.copy(tensor_from='Pf1', pipe_to='test', tensor_to='Pf1') 
 91   
 92          # Get the data pipe. 
 93          dp = pipes.get_pipe('test') 
 94   
 95          # Test the alignment tensor. 
 96          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
 97          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
 98          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
 99          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
100          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
101   
102   
103 -    def test_copy_fail(self): 
104          """Test the failure of copying of an alignment tensor (target and source are the same). 
105   
106          The functions tested are both pipe_control.align_tensor.copy() and 
107          prompt.align_tensor.copy(). 
108          """ 
109   
110          # Initialise the tensor. 
111          self.align_tensor_fns.init(tensor='Pf1', align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
112   
113          # Copy the tensor to the test pipe. 
114          self.assertRaises(RelaxError, self.align_tensor_fns.copy, tensor_from='Pf1', tensor_to='Pf1') 
115   
116   
117 -    def test_delete(self): 
118          """Test the deletion of the alignment tensor data structure. 
119   
120          The functions tested are both pipe_control.align_tensor.delete() and 
121          prompt.align_tensor.delete(). 
122          """ 
123   
124          # Initialise the tensor. 
125          self.align_tensor_fns.init(tensor='Pf1', align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
126   
127          # Delete the tensor data. 
128          self.align_tensor_fns.delete(tensor='Pf1') 
129   
130          # Get the data pipe. 
131          dp = pipes.get_pipe('test') 
132   
133          # Test that Axx does not exist. 
134          self.assertTrue(not hasattr(dp, 'align_tensors')) 
135   
136   
137 -    def test_delete_fail_no_data(self): 
138          """Failure of deletion of the alignment tensor data structure when there is no data. 
139   
140          The functions tested are both pipe_control.align_tensor.delete() and 
141          prompt.align_tensor.delete(). 
142          """ 
143   
144          # Try to delete the tensor data. 
145          self.assertRaises(RelaxNoTensorError, self.align_tensor_fns.delete, 'Pf1') 
146   
147   
148 -    def test_delete_fail_no_pipe(self): 
149          """Failure of deletion of the alignment tensor data structure when there is no data pipe. 
150   
151          The functions tested are both pipe_control.align_tensor.delete() and 
152          prompt.align_tensor.delete(). 
153          """ 
154   
155          # Reset relax. 
156          reset() 
157   
158          # Try to delete the tensor data. 
159          self.assertRaises(RelaxNoPipeError, self.align_tensor_fns.delete, 'Pf1') 
160   
161   
162 -    def test_display(self): 
163          """Display an alignment tensor. 
164   
165          The functions tested are both pipe_control.align_tensor.display() and 
166          prompt.align_tensor.display(). 
167          """ 
168   
169          # Initialise the tensor. 
170          self.align_tensor_fns.init(tensor='Pf1', align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
171   
172          # Display the alignment tensor. 
173          self.align_tensor_fns.display(tensor='Pf1') 
174   
175   
176 -    def test_display_fail_no_data(self): 
177          """Failure of the display of the alignment tensor data structure when there is no data. 
178   
179          The functions tested are both pipe_control.align_tensor.display() and 
180          prompt.align_tensor.display(). 
181          """ 
182   
183          # Try to display the tensor data. 
184          self.assertRaises(RelaxNoTensorError, self.align_tensor_fns.display, 'Pf1') 
185   
186   
187 -    def test_display_fail_no_pipe(self): 
188          """Failure of the display of the alignment tensor data structure when there is no data pipe. 
189   
190          The functions tested are both pipe_control.align_tensor.display() and 
191          prompt.align_tensor.display(). 
192          """ 
193   
194          # Reset relax. 
195          reset() 
196   
197          # Try to display the tensor data. 
198          self.assertRaises(RelaxNoPipeError, self.align_tensor_fns.display, 'Pf1') 
199   
200   
201 -    def test_init_bad_angle_units(self): 
202          """Test the failure of setting up a alignment tensor when angle_units is incorrect. 
203   
204          The functions tested are both pipe_control.align_tensor.init() and 
205          prompt.align_tensor.init(). 
206          """ 
207   
208          # Initialise the tensor. 
209          self.assertRaises(RelaxError, self.align_tensor_fns.init, align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), angle_units='aaa') 
210   
211   
212 -    def test_init(self): 
213          """Test the setting up of an alignment tensor. 
214   
215          The functions tested are both pipe_control.align_tensor.init() and 
216          prompt.align_tensor.init(). 
217          """ 
218   
219          # Get the data pipe. 
220          dp = pipes.get_pipe('orig') 
221   
222          # Initialise the tensor. 
223          self.align_tensor_fns.init(align_id='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
224   
225          # Test the alignment tensor. 
226          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
227          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
228          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
229          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
230          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
231   
232   
233 -    def test_matrix_angles_identity(self): 
234          """Test the matrix angles for a 5x5 identity matrix. 
235   
236          The functions tested are both pipe_control.align_tensor.matrix_angles() and 
237          prompt.align_tensor.matrix_angles(). 
238          """ 
239   
240          # Get the data pipe. 
241          dp = pipes.get_pipe('orig') 
242   
243          # Initialise the 5 tensors. 
244          self.align_tensor_fns.init(align_id='1', params=(1, 0, 0, 0, 0)) 
245          self.align_tensor_fns.init(align_id='2', params=(0, 1, 0, 0, 0)) 
246          self.align_tensor_fns.init(align_id='3', params=(0, 0, 1, 0, 0)) 
247          self.align_tensor_fns.init(align_id='4', params=(0, 0, 0, 1, 0)) 
248          self.align_tensor_fns.init(align_id='5', params=(0, 0, 0, 0, 1)) 
249   
250          # Matrix angles. 
251          self.align_tensor_fns.matrix_angles(basis_set='unitary 5D') 
252   
253          # Test the angles. 
254          self.assertAlmostEqual(dp.align_tensors.angles[0, 0], 0.0) 
255          self.assertAlmostEqual(dp.align_tensors.angles[0, 1], pi/2) 
256          self.assertAlmostEqual(dp.align_tensors.angles[0, 2], pi/2) 
257          self.assertAlmostEqual(dp.align_tensors.angles[0, 3], pi/2) 
258          self.assertAlmostEqual(dp.align_tensors.angles[0, 4], pi/2) 
259   
260          self.assertAlmostEqual(dp.align_tensors.angles[1, 0], pi/2) 
261          self.assertAlmostEqual(dp.align_tensors.angles[1, 1], 0.0) 
262          self.assertAlmostEqual(dp.align_tensors.angles[1, 2], pi/2) 
263          self.assertAlmostEqual(dp.align_tensors.angles[1, 3], pi/2) 
264          self.assertAlmostEqual(dp.align_tensors.angles[1, 4], pi/2) 
265   
266          self.assertAlmostEqual(dp.align_tensors.angles[2, 0], pi/2) 
267          self.assertAlmostEqual(dp.align_tensors.angles[2, 1], pi/2) 
268          self.assertAlmostEqual(dp.align_tensors.angles[2, 2], 0.0) 
269          self.assertAlmostEqual(dp.align_tensors.angles[2, 3], pi/2) 
270          self.assertAlmostEqual(dp.align_tensors.angles[2, 4], pi/2) 
271   
272          self.assertAlmostEqual(dp.align_tensors.angles[3, 0], pi/2) 
273          self.assertAlmostEqual(dp.align_tensors.angles[3, 1], pi/2) 
274          self.assertAlmostEqual(dp.align_tensors.angles[3, 2], pi/2) 
275          self.assertAlmostEqual(dp.align_tensors.angles[3, 3], 0.0) 
276          self.assertAlmostEqual(dp.align_tensors.angles[3, 4], pi/2) 
277   
278          self.assertAlmostEqual(dp.align_tensors.angles[4, 0], pi/2) 
279          self.assertAlmostEqual(dp.align_tensors.angles[4, 1], pi/2) 
280          self.assertAlmostEqual(dp.align_tensors.angles[4, 2], pi/2) 
281          self.assertAlmostEqual(dp.align_tensors.angles[4, 3], pi/2) 
282          self.assertAlmostEqual(dp.align_tensors.angles[4, 4], 0.0) 
283   
284   
285 -    def test_svd_identity(self): 
286          """Test the SVD and condition number for a 5x5 identity matrix. 
287   
288          The functions tested are both pipe_control.align_tensor.svd() and 
289          prompt.align_tensor.svd(). 
290          """ 
291   
292          # Get the data pipe. 
293          dp = pipes.get_pipe('orig') 
294   
295          # Initialise the 5 tensors. 
296          self.align_tensor_fns.init(align_id='1', params=(1, 0, 0, 0, 0), param_types=0) 
297          self.align_tensor_fns.init(align_id='2', params=(0, 1, 0, 0, 0), param_types=0) 
298          self.align_tensor_fns.init(align_id='3', params=(0, 0, 1, 0, 0), param_types=0) 
299          self.align_tensor_fns.init(align_id='4', params=(0, 0, 0, 1, 0), param_types=0) 
300          self.align_tensor_fns.init(align_id='5', params=(0, 0, 0, 0, 1), param_types=0) 
301   
302          # SVD. 
303          self.align_tensor_fns.svd(basis_set='unitary 5D') 
304   
305          # Test the values 
306          self.assertEqual(dp.align_tensors.singular_vals[0], 1.0) 
307          self.assertEqual(dp.align_tensors.singular_vals[1], 1.0) 
308          self.assertEqual(dp.align_tensors.singular_vals[2], 1.0) 
309          self.assertEqual(dp.align_tensors.singular_vals[3], 1.0) 
310          self.assertEqual(dp.align_tensors.singular_vals[4], 1.0) 
311          self.assertEqual(dp.align_tensors.cond_num, 1.0) 
312