Source Code for Module test_suite.gui_tests.noe

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2006-2014 Edward d'Auvergne                                   # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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 21   
 22  # Python module imports. 
 23  from os import F_OK, access, sep 
 24  import wx 
 25   
 26  # relax module imports. 
 27  from data_store import Relax_data_store; ds = Relax_data_store() 
 28  from gui.interpreter import Interpreter; interpreter = Interpreter() 
 29  from gui.string_conv import str_to_gui 
 30  from pipe_control.mol_res_spin import spin_loop 
 31  from pipe_control.pipes import cdp_name 
 32  from status import Status; status = Status() 
 33  from test_suite.gui_tests.base_classes import GuiTestCase 
 34   
 35   
 36 -class Noe(GuiTestCase): 
 37      """Class for testing various aspects specific to the NOE analysis.""" 
 38   
 39 -    def test_noe_analysis(self): 
 40          """Test the NOE analysis.""" 
 41   
 42          # Initialise all the special windows (to sometimes catch rare race conditions). 
 43          self.app.gui.show_prompt(None) 
 44          self.app.gui.show_tree(None) 
 45          self.app.gui.show_pipe_editor(None) 
 46   
 47          # Simulate the new analysis wizard. 
 48          self.app.gui.analysis.menu_new(None) 
 49          page = self.app.gui.analysis.new_wizard.wizard.get_page(0) 
 50          page.select_noe(None) 
 51          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 52          page = self.app.gui.analysis.new_wizard.wizard.get_page(1) 
 53          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 54   
 55          # Get the data. 
 56          analysis_type, analysis_name, pipe_name, pipe_bundle, uf_exec = self.app.gui.analysis.new_wizard.get_data() 
 57   
 58          # Set up the analysis. 
 59          self.app.gui.analysis.new_analysis(analysis_type=analysis_type, analysis_name=analysis_name, pipe_name=pipe_name, pipe_bundle=pipe_bundle) 
 60   
 61          # Alias the analysis. 
 62          analysis = self.app.gui.analysis.get_page_from_name("Steady-state NOE") 
 63   
 64          # The frequency label. 
 65          analysis.field_nmr_frq.SetValue(str_to_gui('500')) 
 66   
 67          # Change the results directory. 
 68          analysis.field_results_dir.SetValue(str_to_gui(ds.tmpdir)) 
 69   
 70          # Load the sequence. 
 71          file = status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'Ap4Aase.seq' 
 72          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) 
 73   
 74          # Unresolved spins. 
 75          self._execute_uf(uf_name='deselect.spin', spin_id=":3") 
 76   
 77          # Name the spins. 
 78          self._execute_uf(uf_name='spin.name', name="N") 
 79   
 80          # Create a Trp indole N spin. 
 81          self._execute_uf(uf_name='spin.create', res_num=40, spin_name="NE1") 
 82   
 83          # Flush the interpreter in preparation for the synchronous user functions of the peak list wizard. 
 84          interpreter.flush() 
 85   
 86          # The intensity data. 
 87          ids = ['ref', 'sat'] 
 88          files = [ 
 89              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'ref_ave.list', 
 90              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'sat_ave.list' 
 91          ] 
 92          errors = [3600, 3000] 
 93          errors_5 = [122000, 8500] 
 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_launch(None) 
100              wizard = analysis.peak_wizard 
101   
102              # The spectrum. 
103              wizard.setup_page(page='read', file=files[i], spectrum_id=ids[i]) 
104              wizard._go_next(None) 
105   
106              # Move down one pages. 
107              wizard._go_next(None) 
108   
109              # Set the errors. 
110              wizard.setup_page(page='rmsd', error=errors[i]) 
111              wizard._apply(None) 
112              wizard.setup_page(page='rmsd', error=errors_5[i], spin_id=':5') 
113              wizard._go_next(None) 
114   
115              # Set the type and finish. 
116              wizard.setup_page(page='spectrum_type', spectrum_type=types[i]) 
117              wizard._go_next(None) 
118   
119          # Execute relax. 
120          analysis.execute(wx.CommandEvent(wx.wxEVT_COMMAND_BUTTON_CLICKED, analysis.button_exec_relax.GetId())) 
121   
122          # Wait for execution to complete. 
123          analysis.thread.join() 
124   
125          # Flush all wx events. 
126          wx.Yield() 
127   
128          # Exceptions in the thread. 
129          self.check_exceptions() 
130   
131          # Check the relax controller. 
132          # FIXME: skipping the checks for certain wxPython bugs. 
133          if status.relax_mode != 'gui' and wx.version() != '2.9.4.1 gtk2 (classic)': 
134              self.assertEqual(self.app.gui.controller.main_gauge.GetValue(), 100) 
135   
136          # The real data. 
137          res_nums = [4, 5, 6, 40, 40, 55] 
138          sat = [5050.0, 51643.0, 53663.0, -65111.0, -181131.0, -105322.0] 
139          ref = [148614.0, 166842.0, 128690.0, 99566.0, 270047.0, 130959.0] 
140          noe = [0.033980647852826784, 0.30953237194471417, 0.4169943274535706, -0.6539481349054899, -0.6707387973204665, -0.8042364404126482] 
141          noe_err = [0.02020329903276632, 0.2320024671657343, 0.026067523940084526, 0.038300618865378507, 0.014260663438353431, 0.03183614777183591] 
142   
143          # Check the data pipe. 
144          self.assertEqual(cdp_name(), ds.relax_gui.analyses[0].pipe_name) 
145   
146          # Check the data. 
147          i = 0 
148          for spin_cont, mol_name, res_num, res_name in spin_loop(full_info=True): 
149              # Skip deselected spins. 
150              if not spin_cont.select: 
151                  continue 
152   
153              # Spin info. 
154              self.assertEqual(res_nums[i], res_num) 
155   
156              # Check the intensity data. 
157              self.assertEqual(sat[i], spin_cont.peak_intensity['sat']) 
158              self.assertEqual(ref[i], spin_cont.peak_intensity['ref']) 
159   
160              # Check the NOE data. 
161              self.assertEqual(noe[i], spin_cont.noe) 
162              self.assertAlmostEqual(noe_err[i], spin_cont.noe_err) 
163   
164              # Increment the spin index. 
165              i += 1 
166   
167          # Check the created files. 
168          self.assert_(access(ds.tmpdir+sep+'grace'+sep+'noe.agr', F_OK)) 
169