Source Code for Module gui.components.molecule

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2009-2011 Michael Bieri                                       # 
  4  # Copyright (C) 2010-2014 Edward d'Auvergne                                   # 
  5  #                                                                             # 
  6  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  7  #                                                                             # 
  8  # This program is free software: you can redistribute it and/or modify        # 
  9  # it under the terms of the GNU General Public License as published by        # 
 10  # the Free Software Foundation, either version 3 of the License, or           # 
 11  # (at your option) any later version.                                         # 
 12  #                                                                             # 
 13  # This program is distributed in the hope that it will be useful,             # 
 14  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 15  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 16  # GNU General Public License for more details.                                # 
 17  #                                                                             # 
 18  # You should have received a copy of the GNU General Public License           # 
 19  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  # Module docstring. 
 24  """Module containing the classes for GUI components involving molecules.""" 
 25   
 26  # Python module imports. 
 27  import wx 
 28  import wx.lib.buttons 
 29   
 30  # relax module imports. 
 31  from graphics import fetch_icon 
 32  from gui.components.base_list import Base_list 
 33  from gui.string_conv import gui_to_str, str_to_gui 
 34  from gui.uf_objects import Uf_storage; uf_store = Uf_storage() 
 35  from pipe_control.mol_res_spin import molecule_loop, return_molecule 
 36  from status import Status; status = Status() 
 37  from user_functions.data import Uf_info; uf_info = Uf_info() 
 38   
 39   
 40  # Some IDs for the menu entries. 
 41  MENU_MOLECULE_NAME = wx.NewId() 
 42  MENU_MOLECULE_TYPE = wx.NewId() 
 43  MENU_BMRB_THIOL_STATE = wx.NewId() 
 44   
 45   
 46   
 47 -class Molecule(Base_list): 
 48      """The GUI element for listing loaded molecules.""" 
 49   
 50 -    def action_bmrb_thiol_state(self, event): 
 51          """Launch the bmrb.thiol_state user function. 
 52   
 53          @param event:   The wx event. 
 54          @type event:    wx event 
 55          """ 
 56   
 57          # The current selection. 
 58          item = self.element.GetFirstSelected() 
 59   
 60          # The current state. 
 61          state = None 
 62          if hasattr(cdp, 'exp_info') and hasattr(cdp.exp_info, 'thiol_state'): 
 63              state = cdp.exp_info.thiol_state 
 64   
 65          # Launch the dialog. 
 66          if state == None: 
 67              uf_store['bmrb.thiol_state'](wx_parent=self.parent) 
 68          else: 
 69              uf_store['bmrb.thiol_state'](wx_parent=self.parent, state=state) 
 70   
 71   
 72 -    def action_molecule_name(self, event): 
 73          """Launch the molecule.name user function. 
 74   
 75          @param event:   The wx event. 
 76          @type event:    wx event 
 77          """ 
 78   
 79          # The current selection. 
 80          item = self.element.GetFirstSelected() 
 81   
 82          # The spectrum ID. 
 83          id = gui_to_str(self.element.GetItemText(item)) 
 84   
 85          # Launch the dialog. 
 86          uf_store['molecule.name'](wx_parent=self.parent, mol_id=id) 
 87   
 88   
 89 -    def action_molecule_type(self, event): 
 90          """Launch the molecule.type user function. 
 91   
 92          @param event:   The wx event. 
 93          @type event:    wx event 
 94          """ 
 95   
 96          # The current selection. 
 97          item = self.element.GetFirstSelected() 
 98   
 99          # The spectrum ID. 
100          id = gui_to_str(self.element.GetItemText(item)) 
101   
102          # The current type. 
103          type = None 
104          mol = return_molecule(id) 
105          if hasattr(mol, 'type') and mol.type != None: 
106              type = mol.type 
107   
108          # Launch the dialog. 
109          if type == None: 
110              uf_store['molecule.type'](wx_parent=self.parent, mol_id=id) 
111          else: 
112              uf_store['molecule.type'](wx_parent=self.parent, mol_id=id, type=type) 
113   
114   
115 -    def is_complete(self): 
116          """Determine if the data input is complete. 
117   
118          @return:    The answer to the question. 
119          @rtype:     bool 
120          """ 
121   
122          # Loop over the molecules. 
123          for mol in molecule_loop(): 
124              # No name. 
125              if mol.name == None: 
126                  return False 
127   
128              # No molecule type. 
129              if not hasattr(mol, 'type') or mol.type == None: 
130                  return False 
131   
132              # No thiol state. 
133              if not hasattr(cdp, 'exp_info') or not hasattr(cdp.exp_info, 'thiol_state'): 
134                  return False 
135   
136          # Data input is complete. 
137          return True 
138   
139   
140 -    def set_box_label(self): 
141          """Set the label of the StaticBox.""" 
142   
143          # Determine if the data input is complete. 
144          label = self.title 
145          if self.is_complete(): 
146              label += " (complete)" 
147          else: 
148              label += " (incomplete)" 
149   
150          # Set the label. 
151          self.data_box.SetLabel(label) 
152   
153   
154 -    def setup(self): 
155          """Override the base variables.""" 
156   
157          # GUI variables. 
158          self.title = "Molecule information" 
159          self.observer_base_name = "molecule" 
160          self.button_placement = None 
161   
162          # The column titles. 
163          self.columns = [ 
164              "ID string", 
165              "Name", 
166              "Type", 
167              "Thiol state" 
168          ] 
169   
170          # The right click popup menu. 
171          self.popup_menus = [ 
172              { 
173                  'id': MENU_MOLECULE_NAME, 
174                  'text': "&Name the molecule", 
175                  'icon': fetch_icon(uf_info.get_uf('molecule.name').gui_icon), 
176                  'method': self.action_molecule_name 
177              }, { 
178                  'id': MENU_MOLECULE_TYPE, 
179                  'text': "Set the molecule &type", 
180                  'icon': fetch_icon(uf_info.get_uf('molecule.type').gui_icon), 
181                  'method': self.action_molecule_type 
182              }, { 
183                  'id': MENU_BMRB_THIOL_STATE, 
184                  'text': "Set the thiol &state", 
185                  'icon': fetch_icon(uf_info.get_uf('bmrb.thiol_state').gui_icon), 
186                  'method': self.action_bmrb_thiol_state 
187              } 
188          ] 
189   
190   
191 -    def update_data(self): 
192          """Method called from self.build_element_safe() to update the list data.""" 
193   
194          # Expand the number of rows to match the number of molecules, and add the data. 
195          i = 0 
196          for mol, mol_id in molecule_loop(return_id=True): 
197              # Set the index. 
198              self.element.InsertStringItem(i, str_to_gui(mol_id)) 
199   
200              # Set the molecule name. 
201              if mol.name != None: 
202                  self.element.SetStringItem(i, 1, str_to_gui(mol.name)) 
203   
204              # Set the molecule type. 
205              if hasattr(mol, 'type'): 
206                  self.element.SetStringItem(i, 2, str_to_gui(mol.type)) 
207   
208              # Set the thiol state. 
209              if hasattr(cdp, 'exp_info') and hasattr(cdp.exp_info, 'thiol_state'): 
210                  self.element.SetStringItem(i, 3, str_to_gui(cdp.exp_info.thiol_state)) 
211   
212              # Increment the counter. 
213              i += 1 
214