Source Code for Module test_suite.gui_tests.noe

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2006-2012 Edward d'Auvergne                                   # 
  4  #                                                                             # 
  5  # This file is part of the program relax.                                     # 
  6  #                                                                             # 
  7  # relax is free software; you can redistribute it and/or modify               # 
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 11  #                                                                             # 
 12  # relax is distributed in the hope that it will be useful,                    # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
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 15  # GNU General Public License for more details.                                # 
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 19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  # Python module imports. 
 24  from os import F_OK, access, sep 
 25  import wx 
 26   
 27  # relax module imports. 
 28  from data import Relax_data_store; ds = Relax_data_store() 
 29  from generic_fns.mol_res_spin import spin_loop 
 30  from generic_fns.pipes import cdp_name 
 31  from status import Status; status = Status() 
 32  from test_suite.gui_tests.base_classes import GuiTestCase 
 33   
 34  # relax GUI imports. 
 35  from gui.interpreter import Interpreter; interpreter = Interpreter() 
 36  from gui.string_conv import int_to_gui, str_to_gui 
 37  from gui.wizard import Wiz_window 
 38   
 39   
 40 -class Noe(GuiTestCase): 
 41      """Class for testing various aspects specific to the NOE analysis.""" 
 42   
 43 -    def test_noe_analysis(self): 
 44          """Test the NOE analysis.""" 
 45   
 46          # Initialise all the special windows (to sometimes catch rare race conditions). 
 47          self.app.gui.show_prompt(None) 
 48          self.app.gui.show_tree(None) 
 49          self.app.gui.show_pipe_editor(None) 
 50   
 51          # Simulate the new analysis wizard. 
 52          self.app.gui.analysis.menu_new(None) 
 53          page = self.app.gui.analysis.new_wizard.wizard.get_page(0) 
 54          page.select_noe(None) 
 55          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 56          page = self.app.gui.analysis.new_wizard.wizard.get_page(1) 
 57          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 58   
 59          # Get the data. 
 60          analysis_type, analysis_name, pipe_name, pipe_bundle = self.app.gui.analysis.new_wizard.get_data() 
 61   
 62          # Set up the analysis. 
 63          self.app.gui.analysis.new_analysis(analysis_type=analysis_type, analysis_name=analysis_name, pipe_name=pipe_name, pipe_bundle=pipe_bundle) 
 64   
 65          # Alias the analysis. 
 66          analysis = self.app.gui.analysis.get_page_from_name("Steady-state NOE") 
 67   
 68          # The frequency label. 
 69          analysis.field_nmr_frq.SetValue(str_to_gui('500')) 
 70   
 71          # Change the results directory. 
 72          analysis.field_results_dir.SetValue(str_to_gui(ds.tmpdir)) 
 73   
 74          # Load the sequence. 
 75          file = status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'Ap4Aase.seq' 
 76          self._execute_uf(uf_name='sequence.read', file=file, mol_name_col=None, res_name_col=2, res_num_col=1, spin_name_col=None, spin_num_col=None) 
 77   
 78          # Unresolved spins. 
 79          self._execute_uf(uf_name='deselect.spin', spin_id=":3") 
 80   
 81          # Name the spins. 
 82          self._execute_uf(uf_name='spin.name', name="N") 
 83   
 84          # Flush the interpreter in preparation for the synchronous user functions of the peak list wizard. 
 85          interpreter.flush() 
 86   
 87          # The intensity data. 
 88          ids = ['ref', 'sat'] 
 89          files = [ 
 90              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'ref_ave.list', 
 91              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'sat_ave.list' 
 92          ] 
 93          errors = [3600, 3000] 
 94          types = ['ref', 'sat'] 
 95   
 96          # Loop over the 2 spectra. 
 97          for i in range(2): 
 98              # Set up the peak intensity wizard. 
 99              analysis.peak_wizard(None) 
100   
101              # The spectrum. 
102              page = analysis.wizard.get_page(analysis.page_indices['read']) 
103              page.uf_args['file'].SetValue(str_to_gui(files[i])) 
104              page.uf_args['spectrum_id'].SetValue(str_to_gui(ids[i])) 
105              page.uf_args['proton'].SetValue(str_to_gui('HN')) 
106   
107              # Move down 2 pages. 
108              analysis.wizard._go_next(None) 
109              analysis.wizard._go_next(None) 
110   
111              # Set the errors. 
112              page = analysis.wizard.get_page(analysis.page_indices['rmsd']) 
113              page.uf_args['error'].SetValue(int_to_gui(errors[i])) 
114   
115              # Go to the next page. 
116              analysis.wizard._go_next(None) 
117   
118              # Set the type. 
119              page = analysis.wizard.get_page(analysis.page_indices['spectrum_type']) 
120              page.uf_args['spectrum_type'].SetValue(types[i]) 
121   
122              # Go to the next page (i.e. finish). 
123              analysis.wizard._go_next(None) 
124   
125          # Execute relax. 
126          analysis.execute(wx.CommandEvent(wx.wxEVT_COMMAND_BUTTON_CLICKED, analysis.button_exec_relax.GetId())) 
127   
128          # Wait for execution to complete. 
129          analysis.thread.join() 
130   
131          # Flush all wx events. 
132          wx.Yield() 
133   
134          # Exceptions in the thread. 
135          self.check_exceptions() 
136   
137          # Check the relax controller. 
138          if status.relax_mode != 'gui': 
139              self.assertEqual(self.app.gui.controller.main_gauge.GetValue(), 100) 
140   
141          # The real data. 
142          res_nums = [4, 5, 6] 
143          sat = [5050.0, 51643.0, 53663.0] 
144          ref = [148614.0, 166842.0, 128690.0] 
145          noe = [0.033980647852826784, 0.30953237194471417, 0.4169943274535706] 
146          noe_err = [0.02020329903276632, 0.019181416098790607, 0.026067523940084526] 
147   
148          # Check the data pipe. 
149          self.assertEqual(cdp_name(), ds.relax_gui.analyses[0].pipe_name) 
150   
151          # Check the data. 
152          i = 0 
153          for spin_cont, mol_name, res_num, res_name in spin_loop(full_info=True): 
154              # Skip deselected spins. 
155              if not spin_cont.select: 
156                  continue 
157   
158              # Spin info. 
159              self.assertEqual(res_nums[i], res_num) 
160   
161              # Check the intensity data. 
162              self.assertEqual(sat[i], spin_cont.intensities['sat']) 
163              self.assertEqual(ref[i], spin_cont.intensities['ref']) 
164   
165              # Check the NOE data. 
166              self.assertEqual(noe[i], spin_cont.noe) 
167              self.assertEqual(noe_err[i], spin_cont.noe_err) 
168   
169              # Increment the spin index. 
170              i += 1 
171   
172          # Check the created files. 
173          self.assert_(access(ds.tmpdir+sep+'grace'+sep+'noe.agr', F_OK)) 
174