Source Code for Module gui.components.molecule

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2009-2010 Michael Bieri                                       # 
  4  # Copyright (C) 2009-2012,2014,2019 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  import dep_check 
 32  from graphics import fetch_icon 
 33  from gui.components.base_list import Base_list 
 34  from gui.string_conv import gui_to_str, str_to_gui 
 35  from gui.uf_objects import Uf_storage; uf_store = Uf_storage() 
 36  from pipe_control.mol_res_spin import molecule_loop, return_molecule 
 37  from status import Status; status = Status() 
 38  from user_functions.data import Uf_info; uf_info = Uf_info() 
 39   
 40   
 41  # Some IDs for the menu entries. 
 42  MENU_MOLECULE_NAME = wx.NewId() 
 43  MENU_MOLECULE_TYPE = wx.NewId() 
 44  MENU_BMRB_THIOL_STATE = wx.NewId() 
 45   
 46   
 47   
 48 -class Molecule(Base_list): 
 49      """The GUI element for listing loaded molecules.""" 
 50   
 51 -    def action_bmrb_thiol_state(self, event): 
 52          """Launch the bmrb.thiol_state user function. 
 53   
 54          @param event:   The wx event. 
 55          @type event:    wx event 
 56          """ 
 57   
 58          # The current selection. 
 59          item = self.element.GetFirstSelected() 
 60   
 61          # The current state. 
 62          state = None 
 63          if hasattr(cdp, 'exp_info') and hasattr(cdp.exp_info, 'thiol_state'): 
 64              state = cdp.exp_info.thiol_state 
 65   
 66          # Launch the dialog. 
 67          if state == None: 
 68              uf_store['bmrb.thiol_state'](wx_parent=self.parent) 
 69          else: 
 70              uf_store['bmrb.thiol_state'](wx_parent=self.parent, state=state) 
 71   
 72   
 73 -    def action_molecule_name(self, event): 
 74          """Launch the molecule.name user function. 
 75   
 76          @param event:   The wx event. 
 77          @type event:    wx event 
 78          """ 
 79   
 80          # The current selection. 
 81          item = self.element.GetFirstSelected() 
 82   
 83          # The spectrum ID. 
 84          id = gui_to_str(self.element.GetItemText(item)) 
 85   
 86          # Launch the dialog. 
 87          uf_store['molecule.name'](wx_parent=self.parent, mol_id=id) 
 88   
 89   
 90 -    def action_molecule_type(self, event): 
 91          """Launch the molecule.type user function. 
 92   
 93          @param event:   The wx event. 
 94          @type event:    wx event 
 95          """ 
 96   
 97          # The current selection. 
 98          item = self.element.GetFirstSelected() 
 99   
100          # The spectrum ID. 
101          id = gui_to_str(self.element.GetItemText(item)) 
102   
103          # The current type. 
104          type = None 
105          mol = return_molecule(id) 
106          if hasattr(mol, 'type') and mol.type != None: 
107              type = mol.type 
108   
109          # Launch the dialog. 
110          if type == None: 
111              uf_store['molecule.type'](wx_parent=self.parent, mol_id=id) 
112          else: 
113              uf_store['molecule.type'](wx_parent=self.parent, mol_id=id, type=type) 
114   
115   
116 -    def is_complete(self): 
117          """Determine if the data input is complete. 
118   
119          @return:    The answer to the question. 
120          @rtype:     bool 
121          """ 
122   
123          # Loop over the molecules. 
124          for mol in molecule_loop(): 
125              # No name. 
126              if mol.name == None: 
127                  return False 
128   
129              # No molecule type. 
130              if not hasattr(mol, 'type') or mol.type == None: 
131                  return False 
132   
133              # No thiol state. 
134              if not hasattr(cdp, 'exp_info') or not hasattr(cdp.exp_info, 'thiol_state'): 
135                  return False 
136   
137          # Data input is complete. 
138          return True 
139   
140   
141 -    def set_box_label(self): 
142          """Set the label of the StaticBox.""" 
143   
144          # Determine if the data input is complete. 
145          label = self.title 
146          if self.is_complete(): 
147              label += " (complete)" 
148          else: 
149              label += " (incomplete)" 
150   
151          # Set the label. 
152          self.data_box.SetLabel(label) 
153   
154   
155 -    def setup(self): 
156          """Override the base variables.""" 
157   
158          # GUI variables. 
159          self.title = "Molecule information" 
160          self.observer_base_name = "molecule" 
161          self.button_placement = None 
162   
163          # The column titles. 
164          self.columns = [ 
165              "ID string", 
166              "Name", 
167              "Type", 
168              "Thiol state" 
169          ] 
170   
171          # The right click popup menu. 
172          self.popup_menus = [ 
173              { 
174                  'id': MENU_MOLECULE_NAME, 
175                  'text': "&Name the molecule", 
176                  'icon': fetch_icon(uf_info.get_uf('molecule.name').gui_icon), 
177                  'method': self.action_molecule_name 
178              }, { 
179                  'id': MENU_MOLECULE_TYPE, 
180                  'text': "Set the molecule &type", 
181                  'icon': fetch_icon(uf_info.get_uf('molecule.type').gui_icon), 
182                  'method': self.action_molecule_type 
183              }, { 
184                  'id': MENU_BMRB_THIOL_STATE, 
185                  'text': "Set the thiol &state", 
186                  'icon': fetch_icon(uf_info.get_uf('bmrb.thiol_state').gui_icon), 
187                  'method': self.action_bmrb_thiol_state 
188              } 
189          ] 
190   
191   
192 -    def update_data(self): 
193          """Method called from self.build_element_safe() to update the list data.""" 
194   
195          # Expand the number of rows to match the number of molecules, and add the data. 
196          i = 0 
197          for mol, mol_id in molecule_loop(return_id=True): 
198              # Set the index. 
199              if dep_check.wx_classic: 
200                  self.element.InsertStringItem(i, str_to_gui(mol_id)) 
201              else: 
202                  self.element.InsertItem(i, str_to_gui(mol_id)) 
203   
204              # Set the molecule name. 
205              if mol.name != None: 
206                  if dep_check.wx_classic: 
207                      self.element.SetStringItem(i, 1, str_to_gui(mol.name)) 
208                  else: 
209                      self.element.SetItem(i, 1, str_to_gui(mol.name)) 
210   
211              # Set the molecule type. 
212              if hasattr(mol, 'type'): 
213                  if dep_check.wx_classic: 
214                      self.element.SetStringItem(i, 2, str_to_gui(mol.type)) 
215                  else: 
216                      self.element.SetItem(i, 2, str_to_gui(mol.type)) 
217   
218              # Set the thiol state. 
219              if hasattr(cdp, 'exp_info') and hasattr(cdp.exp_info, 'thiol_state'): 
220                  if dep_check.wx_classic: 
221                      self.element.SetStringItem(i, 3, str_to_gui(cdp.exp_info.thiol_state)) 
222                  else: 
223                      self.element.SetItem(i, 3, str_to_gui(cdp.exp_info.thiol_state)) 
224   
225              # Increment the counter. 
226              i += 1 
227