Source Code for Module test_suite.system_tests.relax_data

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2011-2012,2024 Edward d'Auvergne                              # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program is free software: you can redistribute it and/or modify        # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation, either version 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program is distributed in the hope that it will be useful,             # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 18  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 20  ############################################################################### 
 21   
 22  # Python module imports. 
 23  from os import sep 
 24   
 25  # relax module imports. 
 26  from pipe_control.mol_res_spin import spin_loop 
 27  from status import Status; status = Status() 
 28  from test_suite.system_tests.base_classes import SystemTestCase 
 29   
 30   
 31 -class Relax_data(SystemTestCase): 
 32      """Class for testing various aspects specific to relaxation data back calculation.""" 
 33   
 34 -    def test_back_calc(self): 
 35          """Test the back calculation of relaxation data from model-free results (U{bug #14941<https://web.archive.org/web/https://gna.org/bugs/?14941>}).""" 
 36   
 37          # Load the original state. 
 38          self.interpreter.state.load(state='sphere_trunc', dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'bug_14941_local_tm_global_selection') 
 39   
 40          # Back calculate the relaxation data. 
 41          self.interpreter.relax_data.back_calc() 
 42   
 43          # The actual data. 
 44          ri_data_bc = [{'R2_600': 4.7159538829340821, 'R1_500': 2.4779663389365068, 'NOE_500': 0.51989421750722165, 'R2_500': 4.3440970032224548, 'R1_600': 2.2831801922968129, 'NOE_600': 0.63592506242171432}, 
 45                        {'R2_600': 4.7211287713315739, 'R1_500': 2.5267468751446214, 'NOE_500': 0.57703969243842634, 'R2_500': 4.6185111669453738, 'R1_600': 2.2320234021052801, 'NOE_600': 0.66505178335932991}] 
 46   
 47          # Loop over the spins. 
 48          index = 0 
 49          for spin in spin_loop(): 
 50              # Skip deselected protons. 
 51              if not spin.select: 
 52                  continue 
 53   
 54              # Check the back calculated data. 
 55              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
 56   
 57              # Increment. 
 58              index += 1 
 59   
 60   
 61 -    def test_back_calc_specific(self): 
 62          """Test the back calculation of specific relaxation data from model-free results (U{bug #14941<https://web.archive.org/web/https://gna.org/bugs/?14941>}).""" 
 63   
 64          # Load the original state. 
 65          self.interpreter.state.load(state='sphere_trunc', dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'bug_14941_local_tm_global_selection') 
 66   
 67          # Back calculate the relaxation data. 
 68          self.interpreter.relax_data.back_calc('NOE_500') 
 69   
 70          # The actual data. 
 71          ri_data_bc = [{'NOE_500': 0.51989421750722165}, 
 72                        {'NOE_500': 0.57703969243842634}] 
 73   
 74          # Loop over the spins. 
 75          index = 0 
 76          for spin in spin_loop(): 
 77              # Skip deselected protons. 
 78              if not spin.select: 
 79                  continue 
 80   
 81              # Check the back calculated data. 
 82              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
 83   
 84              # Increment. 
 85              index += 1 
 86   
 87   
 88 -    def test_back_calc_new(self): 
 89          """Test the back calculation of new relaxation data from model-free results (U{bug #14941<https://web.archive.org/web/https://gna.org/bugs/?14941>}).""" 
 90   
 91          # Load the original state. 
 92          self.interpreter.state.load(state='sphere_trunc', dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'bug_14941_local_tm_global_selection') 
 93   
 94          # Back calculate the relaxation data. 
 95          self.interpreter.relax_data.back_calc('NOE_500.001', ri_type='NOE', frq=500.001e6) 
 96   
 97          # The actual data. 
 98          ri_data_bc = [{'NOE_500.001': 0.52064607759431081}, 
 99                        {'NOE_500.001': 0.57759452179767434}] 
100   
101          # Loop over the spins. 
102          index = 0 
103          for spin in spin_loop(): 
104              # Skip deselected protons. 
105              if not spin.select: 
106                  continue 
107   
108              # Check the back calculated data. 
109              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
110   
111              # Increment. 
112              index += 1 
113   
114   
115 -    def test_delete(self): 
116          """Test the relax_data.delete user function, replicating U{bug #19785<https://web.archive.org/web/https://gna.org/bugs/?19785>}.""" 
117   
118          # Execute the script. 
119          self.interpreter.run(script_file=status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'bug_19785_relax_data_delete.py') 
120   
121          # Switch to the first pipe. 
122          self.interpreter.pipe.switch('delete 1') 
123   
124          # Checks. 
125          self.assertEqual(cdp.ri_ids, ['R1_900', 'NOE_900', 'R1_500', 'R2_500', 'NOE_500']) 
126          self.assertTrue(not 'R2_900' in cdp.spectrometer_frq) 
127          self.assertTrue(not 'R2_900' in cdp.ri_type) 
128          for spin in spin_loop(): 
129              # Protons. 
130              if spin.name in ['H', 'HE1']: 
131                  self.assertTrue(not hasattr(spin, 'ri_data')) 
132   
133              # Nitrogens. 
134              else: 
135                  self.assertTrue(not 'R2_900' in spin.ri_data) 
136                  self.assertTrue(not 'R2_900' in spin.ri_data_err) 
137   
138          # Switch to the second pipe. 
139          self.interpreter.pipe.switch('delete 2') 
140   
141          # Checks. 
142          self.assertTrue(not hasattr(cdp, 'ri_ids')) 
143          self.assertTrue(not hasattr(cdp, 'spectrometer_frq')) 
144          self.assertTrue(not hasattr(cdp, 'ri_type')) 
145          for spin in spin_loop(): 
146              self.assertTrue(not hasattr(spin, 'ri_data')) 
147              self.assertTrue(not hasattr(spin, 'ri_data_err')) 
148   
149   
150 -    def test_reset(self): 
151          """Test the relax_data.frq and relax_data.type user functions to reset the data.""" 
152   
153          # Execute the script. 
154          self.interpreter.run(script_file=status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_data_reset.py') 
155   
156          # The data, as it should be. 
157          ids = ['R1_900', 'R2_900', 'NOE_900', 'R1_500', 'R2_500', 'NOE_500'] 
158          frqs = [900100000, 900100000, 900100000, 400100000, 500*1e6, 500*1e6] 
159          types = ['R1', 'R2', 'R2', 'R1', 'R2', 'R2'] 
160   
161          # Checks. 
162          for i in range(len(ids)): 
163              self.assertEqual(cdp.ri_ids[i], ids[i]) 
164              self.assertAlmostEqual(cdp.spectrometer_frq[ids[i]], frqs[i]) 
165              self.assertEqual(cdp.ri_type[ids[i]], types[i]) 
166