Source Code for Module test_suite.system_tests.rdc

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2011-2013 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  # Module docstring. 
 23  """RDC-based system tests.""" 
 24   
 25   
 26  # Python module imports. 
 27  from os import sep 
 28   
 29  # relax module imports. 
 30  from pipe_control.interatomic import interatomic_loop 
 31  from pipe_control.mol_res_spin import count_spins 
 32  from status import Status; status = Status() 
 33  from test_suite.system_tests.base_classes import SystemTestCase 
 34   
 35   
 36 -class Rdc(SystemTestCase): 
 37      """Class for testing RDC operations.""" 
 38   
 39 -    def test_rdc_copy(self): 
 40          """Test the operation of the rdc.copy user function.""" 
 41   
 42          # Create a data pipe. 
 43          self.interpreter.pipe.create('orig', 'N-state') 
 44   
 45          # Data directory. 
 46          dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 
 47   
 48          # Load the spins. 
 49          self.interpreter.sequence.read(file='tb.txt', dir=dir, spin_id_col=1) 
 50          self.interpreter.sequence.attach_protons() 
 51          self.interpreter.sequence.display() 
 52   
 53          # Load the RDCs. 
 54          self.interpreter.rdc.read(align_id='tb', file='tb.txt', dir=dir, spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=4) 
 55          self.interpreter.sequence.display() 
 56   
 57          # The RDCs. 
 58          rdcs = [ -26.2501958629, 9.93081766942, 7.26317614156, -1.24840526981, 5.31803314334, 14.0362909456, 1.33652530397, -1.6021670281] 
 59   
 60          # Create a new data pipe by copying the old, then switch to it. 
 61          self.interpreter.pipe.copy(pipe_from='orig', pipe_to='new') 
 62          self.interpreter.pipe.switch(pipe_name='new') 
 63   
 64          # Delete the RDC data. 
 65          self.interpreter.rdc.delete() 
 66   
 67          # Copy the RDCs. 
 68          self.interpreter.rdc.copy(pipe_from='orig', align_id='tb') 
 69   
 70          # Checks. 
 71          self.assertEqual(count_spins(), 16) 
 72          self.assertEqual(len(cdp.interatomic), 8) 
 73          i = 0 
 74          for interatom in interatomic_loop(): 
 75              self.assertAlmostEqual(rdcs[i], interatom.rdc['tb']) 
 76              i += 1 
 77   
 78   
 79 -    def test_rdc_load(self): 
 80          """Test for the loading of some RDC data with the spin ID format.""" 
 81   
 82          # Create a data pipe. 
 83          self.interpreter.pipe.create('test', 'N-state') 
 84   
 85          # Data directory. 
 86          dir = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep 
 87   
 88          # Load the spins. 
 89          self.interpreter.sequence.read(file='tb.txt', dir=dir, spin_id_col=1) 
 90          self.interpreter.sequence.attach_protons() 
 91          self.interpreter.sequence.display() 
 92   
 93          # Load the RDCs. 
 94          self.interpreter.rdc.read(align_id='tb', file='tb.txt', dir=dir, spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=4) 
 95          self.interpreter.sequence.display() 
 96   
 97          # The RDCs. 
 98          rdcs = [ -26.2501958629, 9.93081766942, 7.26317614156, -1.24840526981, 5.31803314334, 14.0362909456, 1.33652530397, -1.6021670281] 
 99   
100          # Checks. 
101          self.assertEqual(count_spins(), 16) 
102          self.assertEqual(len(cdp.interatomic), 8) 
103          i = 0 
104          for interatom in interatomic_loop(): 
105              self.assertAlmostEqual(rdcs[i], interatom.rdc['tb']) 
106              i += 1 
107