Source Code for Module test_suite.system_tests.relax_data

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2011 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax.                                     # 
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 12  # relax is distributed in the hope that it will be useful,                    # 
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 19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
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 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from os import sep 
 25   
 26  # relax module imports. 
 27  from base_classes import SystemTestCase 
 28  from data import Relax_data_store; ds = Relax_data_store() 
 29  from generic_fns.mol_res_spin import spin_loop 
 30  from status import Status; status = Status() 
 31   
 32   
 33 -class Relax_data(SystemTestCase): 
 34      """Class for testing various aspects specific to relaxation data back calculation.""" 
 35   
 36 -    def test_back_calc(self): 
 37          """Test the back calculation of relaxation data from model-free results.""" 
 38   
 39          # Load the original state. 
 40          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') 
 41   
 42          # Back calculate the relaxation data. 
 43          self.interpreter.relax_data.back_calc() 
 44   
 45          # The actual data. 
 46          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}, 
 47                        {'R2_600': 4.7211287713315739, 'R1_500': 2.5267468751446214, 'NOE_500': 0.57703969243842634, 'R2_500': 4.6185111669453738, 'R1_600': 2.2320234021052801, 'NOE_600': 0.66505178335932991}] 
 48   
 49          # Loop over the spins. 
 50          index = 0 
 51          for spin in spin_loop(): 
 52              # Check the back calculated data. 
 53              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
 54   
 55              # Increment. 
 56              index += 1 
 57   
 58   
 59 -    def test_back_calc_specific(self): 
 60          """Test the back calculation of specific relaxation data from model-free results.""" 
 61   
 62          # Load the original state. 
 63          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') 
 64   
 65          # Back calculate the relaxation data. 
 66          self.interpreter.relax_data.back_calc('NOE_500') 
 67   
 68          # The actual data. 
 69          ri_data_bc = [{'NOE_500': 0.51989421750722165}, 
 70                        {'NOE_500': 0.57703969243842634}] 
 71   
 72          # Loop over the spins. 
 73          index = 0 
 74          for spin in spin_loop(): 
 75              # Check the back calculated data. 
 76              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
 77   
 78              # Increment. 
 79              index += 1 
 80   
 81   
 82 -    def test_back_calc_new(self): 
 83          """Test the back calculation of new relaxation data from model-free results.""" 
 84   
 85          # Load the original state. 
 86          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') 
 87   
 88          # Back calculate the relaxation data. 
 89          self.interpreter.relax_data.back_calc('NOE_500.001', ri_type='NOE', frq=500.001e6) 
 90   
 91          # The actual data. 
 92          ri_data_bc = [{'NOE_500.001': 0.52064607759431081}, 
 93                        {'NOE_500.001': 0.57759452179767434}] 
 94   
 95          # Loop over the spins. 
 96          index = 0 
 97          for spin in spin_loop(): 
 98              # Check the back calculated data. 
 99              self.assertEqual(spin.ri_data_bc, ri_data_bc[index]) 
100   
101              # Increment. 
102              index += 1 
103