Source Code for Module test_suite.unit_tests._data.test_align_tensor

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  2  #                                                                             # 
  3  # Copyright (C) 2007 Edward d'Auvergne                                        # 
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 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from numpy import array 
 25  from unittest import TestCase 
 26   
 27  # relax module imports. 
 28  from data.align_tensor import AlignTensorData, AlignTensorSimList 
 29  from generic_fns.align_tensor import kappa 
 30  from relax_errors import RelaxError 
 31   
 32   
 33 -class Test_align_tensor(TestCase): 
 34      """Unit tests for the data.align_tensor relax module.""" 
 35   
 36 -    def calc_objects(self, Axx, Ayy, Axy, Axz, Ayz): 
 37          """Function for calculating the alignment tensor objects.""" 
 38   
 39          # The parameter values. 
 40          Azz = - Axx - Ayy 
 41          Axxyy = Axx - Ayy 
 42   
 43          # Matrices. 
 44          tensor = array([[ Axx, Axy, Axz], 
 45                          [ Axy, Ayy, Ayz], 
 46                          [ Axz, Ayz, Azz]]) 
 47   
 48          # Return the objects. 
 49          return Azz, Axxyy, tensor 
 50   
 51   
 52 -    def setUp(self): 
 53          """Set 'self.align_data' to an empty instance of the AlignTensorData class.""" 
 54   
 55          self.align_data = AlignTensorData('test') 
 56   
 57   
 58 -    def test_append_sim(self): 
 59          """Test the appending of Monte Carlo simulation alignment tensor parameters. 
 60   
 61          The following parameters will be appended to empty lists: 
 62              - Axx: -16.6278 Hz 
 63              - Ayy: 6.13037 Hz 
 64              - Axy: 7.65639 Hz 
 65              - Axz: -1.89157 Hz 
 66              - Ayz: 19.2561 Hz 
 67          """ 
 68   
 69          # The MC sim parameter values. 
 70          Axx = -16.6278 / kappa() * 1.02e-10**3 
 71          Ayy = 6.13037 / kappa() * 1.02e-10**3 
 72          Axy = 7.65639 / kappa() * 1.02e-10**3 
 73          Axz = -1.89157 / kappa() * 1.02e-10**3 
 74          Ayz = 19.2561 / kappa() * 1.02e-10**3 
 75   
 76          # Set the MC sim alignment parameter lists. 
 77          self.align_data.Axx_sim = AlignTensorSimList('Axx', self.align_data) 
 78          self.align_data.Ayy_sim = AlignTensorSimList('Ayy', self.align_data) 
 79          self.align_data.Axy_sim = AlignTensorSimList('Axy', self.align_data) 
 80          self.align_data.Axz_sim = AlignTensorSimList('Axz', self.align_data) 
 81          self.align_data.Ayz_sim = AlignTensorSimList('Ayz', self.align_data) 
 82   
 83          # Append the values. 
 84          self.align_data.Axx_sim.append(Axx) 
 85          self.align_data.Ayy_sim.append(Ayy) 
 86          self.align_data.Axy_sim.append(Axy) 
 87          self.align_data.Axz_sim.append(Axz) 
 88          self.align_data.Ayz_sim.append(Ayz) 
 89   
 90          # Test the set values. 
 91          self.assertEqual(self.align_data.Axx_sim[0], Axx) 
 92          self.assertEqual(self.align_data.Ayy_sim[0], Ayy) 
 93          self.assertEqual(self.align_data.Axy_sim[0], Axy) 
 94          self.assertEqual(self.align_data.Axz_sim[0], Axz) 
 95          self.assertEqual(self.align_data.Ayz_sim[0], Ayz) 
 96   
 97          # Calculate the diffusion tensor objects. 
 98          Azz, Axxyy, tensor = self.calc_objects(Axx, Ayy, Axy, Axz, Ayz) 
 99   
100          # Test the automatically created values. 
101          self.assertEqual(self.align_data.Azz_sim[0], Azz) 
102          self.assertEqual(self.align_data.Axxyy_sim[0], Axxyy) 
103   
104          # Test the matrices. 
105          self.assertEqual(self.align_data.A_sim[0].tostring(), tensor.tostring()) 
106   
107   
108 -    def test_set_Szz(self): 
109          """Test that the Szz parameter cannot be set.""" 
110   
111          # Assert that a RelaxError occurs when Szz is set. 
112          self.assertRaises(RelaxError, setattr, self.align_data, 'Szz', -23.0) 
113   
114          # Make sure that the Szz parameter has not been set. 
115          self.assert_(not hasattr(self.align_data, 'Szz')) 
116   
117   
118 -    def test_set_errors(self): 
119          """Test the setting of spheroidal diffusion tensor parameter errors. 
120   
121          The following parameter errors will be set: 
122              - Axx: 0.3 Hz 
123              - Ayy: 0.5 Hz 
124              - Axy: 0.4 Hz 
125              - Axz: 0.1 Hz 
126              - Ayz: 0.2 Hz 
127          """ 
128   
129          # The parameter errors. 
130          Axx = 0.3 / kappa() * 1.02e-10**3 
131          Ayy = 0.5 / kappa() * 1.02e-10**3 
132          Axy = 0.4 / kappa() * 1.02e-10**3 
133          Axz = 0.1 / kappa() * 1.02e-10**3 
134          Ayz = 0.2 / kappa() * 1.02e-10**3 
135   
136          # Set the diffusion parameters. 
137          self.align_data.Axx_err = Axx 
138          self.align_data.Ayy_err = Ayy 
139          self.align_data.Axy_err = Axy 
140          self.align_data.Axz_err = Axz 
141          self.align_data.Ayz_err = Ayz 
142   
143          # Test the set values. 
144          self.assertEqual(self.align_data.Axx_err, Axx) 
145          self.assertEqual(self.align_data.Ayy_err, Ayy) 
146          self.assertEqual(self.align_data.Axy_err, Axy) 
147          self.assertEqual(self.align_data.Axz_err, Axz) 
148          self.assertEqual(self.align_data.Ayz_err, Ayz) 
149   
150          # Calculate the diffusion tensor objects. 
151          Azz, Axxyy, tensor = self.calc_objects(Axx, Ayy, Axy, Axz, Ayz) 
152   
153          # Test the automatically created values. 
154          self.assertEqual(self.align_data.Azz_err, Azz) 
155          self.assertEqual(self.align_data.Axxyy_err, Axxyy) 
156   
157          # Test the matrices. 
158          self.assertEqual(self.align_data.A_err.tostring(), tensor.tostring()) 
159   
160   
161 -    def test_set_params(self): 
162          """Test the setting of alignment tensor parameters. 
163   
164          The following parameters will be set: 
165              - Axx: -16.6278 Hz 
166              - Ayy: 6.13037 Hz 
167              - Axy: 7.65639 Hz 
168              - Axz: -1.89157 Hz 
169              - Ayz: 19.2561 Hz 
170          """ 
171   
172          # The parameter values. 
173          Axx = -16.6278 / kappa() * 1.02e-10**3 
174          Ayy = 6.13037 / kappa() * 1.02e-10**3 
175          Axy = 7.65639 / kappa() * 1.02e-10**3 
176          Axz = -1.89157 / kappa() * 1.02e-10**3 
177          Ayz = 19.2561 / kappa() * 1.02e-10**3 
178   
179          # Set the diffusion parameters. 
180          self.align_data.Axx = Axx 
181          self.align_data.Ayy = Ayy 
182          self.align_data.Axy = Axy 
183          self.align_data.Axz = Axz 
184          self.align_data.Ayz = Ayz 
185   
186          # Test the set values. 
187          self.assertEqual(self.align_data.Axx, Axx) 
188          self.assertEqual(self.align_data.Ayy, Ayy) 
189          self.assertEqual(self.align_data.Axy, Axy) 
190          self.assertEqual(self.align_data.Axz, Axz) 
191          self.assertEqual(self.align_data.Ayz, Ayz) 
192   
193          # Calculate the diffusion tensor objects. 
194          Azz, Axxyy, tensor = self.calc_objects(Axx, Ayy, Axy, Axz, Ayz) 
195   
196          # Test the automatically created values. 
197          self.assertEqual(self.align_data.Azz, Azz) 
198          self.assertEqual(self.align_data.Axxyy, Axxyy) 
199   
200          # Test the matrices. 
201          self.assertEqual(self.align_data.A.tostring(), tensor.tostring()) 
202   
203   
204 -    def test_set_sim(self): 
205          """Test the setting of Monte Carlo simulation alignment tensor parameters. 
206   
207          Firstly the following parameters will be appended to empty lists: 
208              - Axx: -16.6278 Hz 
209              - Ayy: 6.13037 Hz 
210              - Axy: 7.65639 Hz 
211              - Axz: -1.89157 Hz 
212              - Ayz: 19.2561 Hz 
213   
214          These MC sim values will then be explicity overwritten by setting the first elements of the 
215          lists to: 
216              - Axx: 0.3 Hz 
217              - Ayy: 0.5 Hz 
218              - Axy: 0.4 Hz 
219              - Axz: 0.1 Hz 
220              - Ayz: 0.2 Hz 
221          """ 
222   
223          # Set the MC sim alignment parameter lists. 
224          self.align_data.Axx_sim = AlignTensorSimList('Axx', self.align_data) 
225          self.align_data.Ayy_sim = AlignTensorSimList('Ayy', self.align_data) 
226          self.align_data.Axy_sim = AlignTensorSimList('Axy', self.align_data) 
227          self.align_data.Axz_sim = AlignTensorSimList('Axz', self.align_data) 
228          self.align_data.Ayz_sim = AlignTensorSimList('Ayz', self.align_data) 
229   
230          # Append the initial values. 
231          self.align_data.Axx_sim.append(-16.6278 / kappa() * 1.02e-10**3) 
232          self.align_data.Ayy_sim.append(6.13037 / kappa() * 1.02e-10**3) 
233          self.align_data.Axy_sim.append(7.65639 / kappa() * 1.02e-10**3) 
234          self.align_data.Axz_sim.append(-1.89157 / kappa() * 1.02e-10**3) 
235          self.align_data.Ayz_sim.append(19.2561 / kappa() * 1.02e-10**3) 
236   
237          # The new MC sim parameter values. 
238          Axx = 0.3 / kappa() * 1.02e-10**3 
239          Ayy = 0.5 / kappa() * 1.02e-10**3 
240          Axy = 0.4 / kappa() * 1.02e-10**3 
241          Axz = 0.1 / kappa() * 1.02e-10**3 
242          Ayz = 0.2 / kappa() * 1.02e-10**3 
243   
244          # Set the MC sim parameter values (overwriting the initial values). 
245          self.align_data.Axx_sim[0] = Axx 
246          self.align_data.Ayy_sim[0] = Ayy 
247          self.align_data.Axy_sim[0] = Axy 
248          self.align_data.Axz_sim[0] = Axz 
249          self.align_data.Ayz_sim[0] = Ayz 
250   
251          # Test the set values. 
252          self.assertEqual(self.align_data.Axx_sim[0], Axx) 
253          self.assertEqual(self.align_data.Ayy_sim[0], Ayy) 
254          self.assertEqual(self.align_data.Axy_sim[0], Axy) 
255          self.assertEqual(self.align_data.Axz_sim[0], Axz) 
256          self.assertEqual(self.align_data.Ayz_sim[0], Ayz) 
257   
258          # Calculate the diffusion tensor objects. 
259          Azz, Axxyy, tensor = self.calc_objects(Axx, Ayy, Axy, Axz, Ayz) 
260   
261          # Test the automatically created values. 
262          self.assertEqual(self.align_data.Azz_sim[0], Azz) 
263          self.assertEqual(self.align_data.Axxyy_sim[0], Axxyy) 
264   
265          # Test the matrices. 
266          self.assertEqual(self.align_data.A_sim[0].tostring(), tensor.tostring()) 
267   
268   
269 -    def test_set_Axx(self): 
270          """Test the setting of the Axx parameter.""" 
271   
272          # Set the Axx value to 0.0001. 
273          self.align_data.Axx = 0.0001 
274   
275          # Test that the Axx parameter has been set correctly. 
276          self.assert_(hasattr(self.align_data, 'Axx')) 
277          self.assertEqual(self.align_data.Axx, 0.0001) 
278