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               # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation; either version 2 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # relax 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 relax; if not, write to the Free Software                        # 
 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.misc import int_to_gui, str_to_gui 
 37  from gui.user_functions import deselect, sequence, spin 
 38  from gui.wizard import Wiz_window 
 39   
 40   
 41 -class Noe(GuiTestCase): 
 42      """Class for testing various aspects specific to the NOE analysis.""" 
 43   
 44 -    def test_noe_analysis(self): 
 45          """Test the NOE analysis.""" 
 46   
 47          # Initialise all the special windows (to sometimes catch rare race conditions). 
 48          self.app.gui.show_prompt(None) 
 49          self.app.gui.show_tree(None) 
 50          self.app.gui.show_pipe_editor(None) 
 51   
 52          # Simulate the new analysis wizard. 
 53          self.app.gui.analysis.menu_new(None) 
 54          page = self.app.gui.analysis.new_wizard.wizard.get_page(0) 
 55          page.select_noe(None) 
 56          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 57          page = self.app.gui.analysis.new_wizard.wizard.get_page(1) 
 58          self.app.gui.analysis.new_wizard.wizard._go_next(None) 
 59   
 60          # Get the data. 
 61          analysis_type, analysis_name, pipe_name = self.app.gui.analysis.new_wizard.get_data() 
 62   
 63          # Set up the analysis. 
 64          self.app.gui.analysis.new_analysis(analysis_type=analysis_type, analysis_name=analysis_name, pipe_name=pipe_name) 
 65   
 66          # Alias the analysis. 
 67          analysis = self.app.gui.analysis.get_page_from_name("Steady-state NOE") 
 68   
 69          # The frequency label. 
 70          analysis.field_nmr_frq.SetValue(str_to_gui('500')) 
 71   
 72          # Change the results directory. 
 73          analysis.field_results_dir.SetValue(str_to_gui(ds.tmpdir)) 
 74   
 75          # Load the sequence. 
 76          wizard = Wiz_window(self.app.gui) 
 77          seq_read = sequence.Read_page(wizard) 
 78          file = status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'Ap4Aase.seq' 
 79          seq_read.file.SetValue(str_to_gui(file)) 
 80          seq_read.mol_name_col.SetValue(int_to_gui(None)) 
 81          seq_read.res_name_col.SetValue(int_to_gui(2)) 
 82          seq_read.res_num_col.SetValue(int_to_gui(1)) 
 83          seq_read.spin_name_col.SetValue(int_to_gui(None)) 
 84          seq_read.spin_num_col.SetValue(int_to_gui(None)) 
 85          seq_read.on_execute() 
 86   
 87          # Unresolved spins. 
 88          deselect_spin = deselect.Spin_page(wizard) 
 89          deselect_spin.spin_id.SetValue(str_to_gui(":3")) 
 90          deselect_spin.on_execute() 
 91   
 92          # Name the spins. 
 93          page = spin.Name_page(wizard) 
 94          page.name.SetValue(str_to_gui('N')) 
 95          page.on_execute() 
 96   
 97          # Flush the interpreter in preparation for the synchronous user functions of the peak list wizard. 
 98          interpreter.flush() 
 99   
100          # The intensity data. 
101          ids = ['ref', 'sat'] 
102          files = [ 
103              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'ref_ave.list', 
104              status.install_path + sep + 'test_suite' + sep + 'shared_data' + sep + 'peak_lists' + sep + 'sat_ave.list' 
105          ] 
106          errors = [3600, 3000] 
107          types = [1, 0] 
108   
109          # Loop over the 2 spectra. 
110          for i in range(2): 
111              # Set up the peak intensity wizard. 
112              analysis.peak_wizard(None) 
113   
114              # The spectrum. 
115              page = analysis.wizard.get_page(analysis.page_indices['read']) 
116              page.file.SetValue(str_to_gui(files[i])) 
117              page.spectrum_id.SetValue(str_to_gui(ids[i])) 
118              page.proton.SetValue(str_to_gui('HN')) 
119   
120              # Move down 2 pages. 
121              analysis.wizard._go_next(None) 
122              analysis.wizard._go_next(None) 
123   
124              # Set the errors. 
125              page = analysis.wizard.get_page(analysis.page_indices['rmsd']) 
126              page.error.SetValue(int_to_gui(errors[i])) 
127   
128              # Go to the next page. 
129              analysis.wizard._go_next(None) 
130   
131              # Set the type. 
132              page = analysis.wizard.get_page(analysis.page_indices['spectrum_type']) 
133              page.spectrum_type.SetSelection(types[i]) 
134   
135              # Go to the next page (i.e. finish). 
136              analysis.wizard._go_next(None) 
137   
138          # Execute relax. 
139          analysis.execute(wx.CommandEvent(wx.wxEVT_COMMAND_BUTTON_CLICKED, analysis.button_exec_relax.GetId())) 
140   
141          # Wait for execution to complete. 
142          analysis.thread.join() 
143   
144          # Flush all wx events. 
145          wx.Yield() 
146   
147          # Exceptions in the thread. 
148          self.check_exceptions() 
149   
150          # Check the relax controller. 
151          if status.relax_mode != 'gui': 
152              self.assertEqual(self.app.gui.controller.main_gauge.GetValue(), 100) 
153   
154          # The real data. 
155          res_nums = [4, 5, 6] 
156          sat = [5050.0, 51643.0, 53663.0] 
157          ref = [148614.0, 166842.0, 128690.0] 
158          noe = [0.033980647852826784, 0.30953237194471417, 0.4169943274535706] 
159          noe_err = [0.02020329903276632, 0.019181416098790607, 0.026067523940084526] 
160   
161          # Check the data pipe. 
162          self.assertEqual(cdp_name(), ds.relax_gui.analyses[0].pipe_name) 
163   
164          # Check the data. 
165          i = 0 
166          for spin_cont, mol_name, res_num, res_name in spin_loop(full_info=True): 
167              # Skip deselected spins. 
168              if not spin_cont.select: 
169                  continue 
170   
171              # Spin info. 
172              self.assertEqual(res_nums[i], res_num) 
173   
174              # Check the intensity data. 
175              self.assertEqual(sat[i], spin_cont.intensities['sat']) 
176              self.assertEqual(ref[i], spin_cont.intensities['ref']) 
177   
178              # Check the NOE data. 
179              self.assertEqual(noe[i], spin_cont.noe) 
180              self.assertEqual(noe_err[i], spin_cont.noe_err) 
181   
182              # Increment the spin index. 
183              i += 1 
184   
185          # Check the created files. 
186          self.assert_(access(ds.tmpdir+sep+'grace'+sep+'noe.agr', F_OK)) 
187