Source Code for Module test_suite.unit_tests.align_tensor_testing_base

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  2  #                                                                             # 
  3  # Copyright (C) 2007-2011 Edward d'Auvergne                                   # 
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 22   
 23  # Python module imports. 
 24  from math import pi 
 25   
 26  # relax module imports. 
 27  from data import Relax_data_store; ds = Relax_data_store() 
 28  from generic_fns import pipes 
 29  from generic_fns.reset import reset 
 30  from relax_errors import RelaxError, RelaxNoPipeError, RelaxNoTensorError 
 31  from test_suite.unit_tests.base_classes import UnitTestCase 
 32   
 33   
 34 -class Align_tensor_base_class(UnitTestCase): 
 35      """Base class for the tests of the alignment tensor modules. 
 36   
 37      This includes both the 'prompt.align_tensor' and 'generic_fns.align_tensor' modules.  This base class also contains many shared unit tests. 
 38      """ 
 39   
 40 -    def setUp(self): 
 41          """Set up for all the alignment tensor unit tests.""" 
 42   
 43          # Add a data pipe to the data store. 
 44          ds.add(pipe_name='orig', pipe_type='mf') 
 45   
 46          # Add a second data pipe for copying tests. 
 47          ds.add(pipe_name='test', pipe_type='mf') 
 48   
 49          # Set the current data pipe to 'orig'. 
 50          pipes.switch('orig') 
 51   
 52   
 53 -    def test_copy_pull(self): 
 54          """Test the copying of an alignment tensor (pulling the data from another pipe). 
 55   
 56          The functions tested are both generic_fns.align_tensor.copy() and 
 57          prompt.align_tensor.copy(). 
 58          """ 
 59   
 60          # Initialise the tensor. 
 61          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
 62   
 63          # Change the current data pipe. 
 64          pipes.switch('test') 
 65   
 66          # Get the data pipe. 
 67          dp = pipes.get_pipe('test') 
 68   
 69          # Copy the tensor to the test pipe. 
 70          self.align_tensor_fns.copy(tensor_from='Pf1', pipe_from='orig', tensor_to='Pf1') 
 71   
 72          # Test the alignment tensor. 
 73          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
 74          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
 75          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
 76          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
 77          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
 78   
 79   
 80 -    def test_copy_push(self): 
 81          """Test the copying of an alignment tensor (pushing the data from another pipe). 
 82   
 83          The functions tested are both generic_fns.align_tensor.copy() and 
 84          prompt.align_tensor.copy(). 
 85          """ 
 86   
 87          # Initialise the tensor. 
 88          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
 89   
 90          # Copy the tensor to the test pipe. 
 91          self.align_tensor_fns.copy(tensor_from='Pf1', pipe_to='test', tensor_to='Pf1') 
 92   
 93          # Get the data pipe. 
 94          dp = pipes.get_pipe('test') 
 95   
 96          # Test the alignment tensor. 
 97          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
 98          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
 99          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
100          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
101          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
102   
103   
104 -    def test_copy_fail(self): 
105          """Test the failure of copying of an alignment tensor (target and source are the same). 
106   
107          The functions tested are both generic_fns.align_tensor.copy() and 
108          prompt.align_tensor.copy(). 
109          """ 
110   
111          # Initialise the tensor. 
112          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
113   
114          # Copy the tensor to the test pipe. 
115          self.assertRaises(RelaxError, self.align_tensor_fns.copy, tensor_from='Pf1', tensor_to='Pf1') 
116   
117   
118 -    def test_delete(self): 
119          """Test the deletion of the alignment tensor data structure. 
120   
121          The functions tested are both generic_fns.align_tensor.delete() and 
122          prompt.align_tensor.delete(). 
123          """ 
124   
125          # Initialise the tensor. 
126          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
127   
128          # Delete the tensor data. 
129          self.align_tensor_fns.delete(tensor='Pf1') 
130   
131          # Get the data pipe. 
132          dp = pipes.get_pipe('test') 
133   
134          # Test that Axx does not exist. 
135          self.failIf(hasattr(dp, 'align_tensors')) 
136   
137   
138 -    def test_delete_fail_no_data(self): 
139          """Failure of deletion of the alignment tensor data structure when there is no data. 
140   
141          The functions tested are both generic_fns.align_tensor.delete() and 
142          prompt.align_tensor.delete(). 
143          """ 
144   
145          # Try to delete the tensor data. 
146          self.assertRaises(RelaxNoTensorError, self.align_tensor_fns.delete, 'Pf1') 
147   
148   
149 -    def test_delete_fail_no_pipe(self): 
150          """Failure of deletion of the alignment tensor data structure when there is no data pipe. 
151   
152          The functions tested are both generic_fns.align_tensor.delete() and 
153          prompt.align_tensor.delete(). 
154          """ 
155   
156          # Reset relax. 
157          reset() 
158   
159          # Try to delete the tensor data. 
160          self.assertRaises(RelaxNoPipeError, self.align_tensor_fns.delete, 'Pf1') 
161   
162   
163 -    def test_display(self): 
164          """Display an alignment tensor. 
165   
166          The functions tested are both generic_fns.align_tensor.display() and 
167          prompt.align_tensor.display(). 
168          """ 
169   
170          # Initialise the tensor. 
171          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
172   
173          # Display the alignment tensor. 
174          self.align_tensor_fns.display(tensor='Pf1') 
175   
176   
177 -    def test_display_fail_no_data(self): 
178          """Failure of the display of the alignment tensor data structure when there is no data. 
179   
180          The functions tested are both generic_fns.align_tensor.display() and 
181          prompt.align_tensor.display(). 
182          """ 
183   
184          # Try to display the tensor data. 
185          self.assertRaises(RelaxNoTensorError, self.align_tensor_fns.display, 'Pf1') 
186   
187   
188 -    def test_display_fail_no_pipe(self): 
189          """Failure of the display of the alignment tensor data structure when there is no data pipe. 
190   
191          The functions tested are both generic_fns.align_tensor.display() and 
192          prompt.align_tensor.display(). 
193          """ 
194   
195          # Reset relax. 
196          reset() 
197   
198          # Try to display the tensor data. 
199          self.assertRaises(RelaxNoPipeError, self.align_tensor_fns.display, 'Pf1') 
200   
201   
202 -    def test_init_bad_angle_units(self): 
203          """Test the failure of setting up a alignment tensor when angle_units is incorrect. 
204   
205          The functions tested are both generic_fns.align_tensor.init() and 
206          prompt.align_tensor.init(). 
207          """ 
208   
209          # Initialise the tensor. 
210          self.assertRaises(RelaxError, self.align_tensor_fns.init, tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), angle_units='aaa') 
211   
212   
213 -    def test_init(self): 
214          """Test the setting up of an alignment tensor. 
215   
216          The functions tested are both generic_fns.align_tensor.init() and 
217          prompt.align_tensor.init(). 
218          """ 
219   
220          # Get the data pipe. 
221          dp = pipes.get_pipe('orig') 
222   
223          # Initialise the tensor. 
224          self.align_tensor_fns.init(tensor='Pf1', params=(-16.6278, 6.13037, 7.65639, -1.89157, 19.2561), scale=1.0, angle_units='rad', param_types=0) 
225   
226          # Test the alignment tensor. 
227          self.assertEqual(dp.align_tensors[0].Sxx, -16.6278) 
228          self.assertEqual(dp.align_tensors[0].Syy, 6.13037) 
229          self.assertEqual(dp.align_tensors[0].Sxy, 7.65639) 
230          self.assertEqual(dp.align_tensors[0].Sxz, -1.89157) 
231          self.assertAlmostEqual(dp.align_tensors[0].Syz, 19.2561) 
232   
233   
234 -    def test_matrix_angles_identity(self): 
235          """Test the matrix angles for a 5x5 identity matrix. 
236   
237          The functions tested are both generic_fns.align_tensor.matrix_angles() and 
238          prompt.align_tensor.matrix_angles(). 
239          """ 
240   
241          # Get the data pipe. 
242          dp = pipes.get_pipe('orig') 
243   
244          # Initialise the 5 tensors. 
245          self.align_tensor_fns.init(tensor='1', params=(1, 0, 0, 0, 0)) 
246          self.align_tensor_fns.init(tensor='2', params=(0, 1, 0, 0, 0)) 
247          self.align_tensor_fns.init(tensor='3', params=(0, 0, 1, 0, 0)) 
248          self.align_tensor_fns.init(tensor='4', params=(0, 0, 0, 1, 0)) 
249          self.align_tensor_fns.init(tensor='5', params=(0, 0, 0, 0, 1)) 
250   
251          # Matrix angles. 
252          self.align_tensor_fns.matrix_angles() 
253   
254          # Test the angles. 
255          self.assertEqual(dp.align_tensors.angles[0, 0], 0.0) 
256          self.assertEqual(dp.align_tensors.angles[0, 1], pi/2) 
257          self.assertEqual(dp.align_tensors.angles[0, 2], pi/2) 
258          self.assertEqual(dp.align_tensors.angles[0, 3], pi/2) 
259          self.assertEqual(dp.align_tensors.angles[0, 4], pi/2) 
260   
261          self.assertEqual(dp.align_tensors.angles[1, 0], pi/2) 
262          self.assertEqual(dp.align_tensors.angles[1, 1], 0.0) 
263          self.assertEqual(dp.align_tensors.angles[1, 2], pi/2) 
264          self.assertEqual(dp.align_tensors.angles[1, 3], pi/2) 
265          self.assertEqual(dp.align_tensors.angles[1, 4], pi/2) 
266   
267          self.assertEqual(dp.align_tensors.angles[2, 0], pi/2) 
268          self.assertEqual(dp.align_tensors.angles[2, 1], pi/2) 
269          self.assertEqual(dp.align_tensors.angles[2, 2], 0.0) 
270          self.assertEqual(dp.align_tensors.angles[2, 3], pi/2) 
271          self.assertEqual(dp.align_tensors.angles[2, 4], pi/2) 
272   
273          self.assertEqual(dp.align_tensors.angles[3, 0], pi/2) 
274          self.assertEqual(dp.align_tensors.angles[3, 1], pi/2) 
275          self.assertEqual(dp.align_tensors.angles[3, 2], pi/2) 
276          self.assertEqual(dp.align_tensors.angles[3, 3], 0.0) 
277          self.assertEqual(dp.align_tensors.angles[3, 4], pi/2) 
278   
279          self.assertEqual(dp.align_tensors.angles[4, 0], pi/2) 
280          self.assertEqual(dp.align_tensors.angles[4, 1], pi/2) 
281          self.assertEqual(dp.align_tensors.angles[4, 2], pi/2) 
282          self.assertEqual(dp.align_tensors.angles[4, 3], pi/2) 
283          self.assertEqual(dp.align_tensors.angles[4, 4], 0.0) 
284   
285   
286 -    def test_svd_identity(self): 
287          """Test the SVD and condition number for a 5x5 identity matrix. 
288   
289          The functions tested are both generic_fns.align_tensor.svd() and 
290          prompt.align_tensor.svd(). 
291          """ 
292   
293          # Get the data pipe. 
294          dp = pipes.get_pipe('orig') 
295   
296          # Initialise the 5 tensors. 
297          self.align_tensor_fns.init(tensor='1', params=(1, 0, 0, 0, 0)) 
298          self.align_tensor_fns.init(tensor='2', params=(0, 1, 0, 0, 0)) 
299          self.align_tensor_fns.init(tensor='3', params=(0, 0, 1, 0, 0)) 
300          self.align_tensor_fns.init(tensor='4', params=(0, 0, 0, 1, 0)) 
301          self.align_tensor_fns.init(tensor='5', params=(0, 0, 0, 0, 1)) 
302   
303          # SVD. 
304          self.align_tensor_fns.svd() 
305   
306          # Test the values 
307          self.assertEqual(dp.align_tensors.singular_vals[0], 1.0) 
308          self.assertEqual(dp.align_tensors.singular_vals[1], 1.0) 
309          self.assertEqual(dp.align_tensors.singular_vals[2], 1.0) 
310          self.assertEqual(dp.align_tensors.singular_vals[3], 1.0) 
311          self.assertEqual(dp.align_tensors.singular_vals[4], 1.0) 
312          self.assertEqual(dp.align_tensors.cond_num, 1.0) 
313