Source Code for Module gui.user_functions.mol_res_spin

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2010-2012 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  # Module docstring. 
 24  """The molecule, residue, spin base classes.""" 
 25   
 26  # Python module imports. 
 27  from string import split 
 28   
 29  # relax module imports. 
 30  from generic_fns.mol_res_spin import generate_spin_id, residue_loop, spin_loop 
 31  from generic_fns.pipes import cdp_name 
 32   
 33  # GUI module imports. 
 34  from base import UF_base 
 35  from gui.misc import gui_to_int, gui_to_str, str_to_gui 
 36  from gui.paths import WIZARD_IMAGE_PATH 
 37   
 38   
 39 -class Mol_res_spin: 
 40      """The molecule, residue, spin base class.""" 
 41   
 42 -    def _get_res_id(self, suffix=''): 
 43          """Generate the residue ID from the residue selection. 
 44   
 45          @keyword suffix:    The suffix to be added to the residue data structure name. 
 46          @type suffix:       str 
 47          @return:            The residue ID string. 
 48          @rtype:             str 
 49          """ 
 50   
 51          # The molecule name. 
 52          obj = getattr(self, 'mol'+suffix) 
 53          mol_name = str(obj.GetValue()) 
 54          if mol_name == '': 
 55              mol_name = None 
 56   
 57          # The residue info. 
 58          res_info = self._get_res_info(suffix) 
 59          if not res_info: 
 60              return 
 61          res_num, res_name = res_info 
 62   
 63          # Generate and return the ID. 
 64          return generate_spin_id(mol_name=mol_name, res_num=res_num, res_name=res_name) 
 65   
 66   
 67 -    def _get_res_info(self, suffix=''): 
 68          """Extract the residue info from the residue selection. 
 69   
 70          @keyword suffix:    The suffix to be added to the residue data structure name. 
 71          @type suffix:       str 
 72          @return:            The residue number and name from the residue selection self.res. 
 73          @rtype:             int, str 
 74          """ 
 75   
 76          # Single residue object. 
 77          if hasattr(self, 'res'+suffix): 
 78              # The residue info. 
 79              obj = getattr(self, 'res'+suffix) 
 80              res = gui_to_str(obj.GetValue()) 
 81   
 82              # Nothing. 
 83              if not res: 
 84                  return None, None 
 85   
 86              # Split. 
 87              res_num, res_name = split(res) 
 88   
 89              # Convert. 
 90              if res_name in ['', 'None']: 
 91                  res_name = None 
 92              if res_num == '': 
 93                  res_num = None 
 94              else: 
 95                  res_num = int(res_num) 
 96   
 97          # 2 objects. 
 98          else: 
 99              # The residue number. 
100              obj = getattr(self, 'res_num'+suffix) 
101              res_num = gui_to_int(obj.GetValue()) 
102   
103              # The residue name. 
104              obj = getattr(self, 'res_name'+suffix) 
105              res_name = gui_to_str(obj.GetValue()) 
106   
107          # Return the number and name. 
108          return res_num, res_name 
109   
110   
111 -    def _get_spin_id(self, suffix=''): 
112          """Generate the spin ID from the molecule, residue, and spin selection. 
113   
114          @keyword suffix:    The suffix to be added to the spin data structure name. 
115          @type suffix:       str 
116          @return:            The spin ID string. 
117          @rtype:             str 
118          """ 
119   
120          # The molecule name. 
121          obj = getattr(self, 'mol'+suffix) 
122          mol_name = str(obj.GetValue()) 
123          if mol_name == '': 
124              mol_name = None 
125   
126          # The residue info. 
127          res_num, res_name = self._get_res_info(suffix=suffix) 
128   
129          # The spin info. 
130          spin_info = self._get_spin_info(suffix=suffix) 
131          if not spin_info: 
132              return 
133          spin_num, spin_name = spin_info 
134   
135          # Generate and return the ID. 
136          return generate_spin_id(mol_name=mol_name, res_num=res_num, res_name=res_name, spin_num=spin_num, spin_name=spin_name) 
137   
138   
139 -    def _get_spin_info(self, suffix=''): 
140          """Extract the spin info from the spin selection. 
141   
142          @keyword suffix:    The suffix to be added to the spin data structure name. 
143          @type suffix:       str 
144          @return:            The spin number and name from the spin selection self.spin. 
145          @rtype:             int, str 
146          """ 
147   
148          # Single spin object. 
149          if hasattr(self, 'spin'+suffix): 
150              # The spin info. 
151              obj = getattr(self, 'spin'+suffix) 
152              spin = str(obj.GetValue()) 
153   
154              # Nothing. 
155              if spin == '': 
156                  return None, None 
157   
158              # Split. 
159              spin_num, spin_name = split(spin) 
160   
161              # Convert. 
162              if spin_name == '': 
163                  spin_name = None 
164              if spin_num == '': 
165                  spin_num = None 
166              else: 
167                  spin_num = int(spin_num) 
168   
169          # 2 objects. 
170          else: 
171              # The spin number. 
172              obj = getattr(self, 'spin_num'+suffix) 
173              spin_num = gui_to_int(obj.GetValue()) 
174   
175              # The spin name. 
176              obj = getattr(self, 'spin_name'+suffix) 
177              spin_name = gui_to_str(obj.GetValue()) 
178   
179          # Return the number and name. 
180          return spin_num, spin_name 
181   
182   
183 -    def _update_residues(self, event): 
184          """Update the residue combo box self.res. 
185   
186          @param event:   The wx event. 
187          @type event:    wx event 
188          """ 
189   
190          # Clear the previous data. 
191          self.res.Clear() 
192   
193          # Clear the text. 
194          self.res.SetValue(str_to_gui('')) 
195   
196          # The molecule ID. 
197          mol = gui_to_str(self.mol.GetValue()) 
198          if mol: 
199              mol_id = generate_spin_id(mol) 
200          else: 
201              mol_id = None 
202   
203          # The list of residue names. 
204          if cdp_name(): 
205              for res in residue_loop(mol_id): 
206                  self.res.Append(str_to_gui("%s %s" % (res.num, res.name))) 
207   
208   
209 -    def _update_spins(self, event): 
210          """Update the spin combo box self.spin. 
211   
212          @param event:   The wx event. 
213          @type event:    wx event 
214          """ 
215   
216          # Clear the previous data. 
217          self.spin.Clear() 
218   
219          # Clear the text. 
220          self.spin.SetValue(str_to_gui('')) 
221   
222          # Get the residue ID. 
223          res_id = self._get_res_id() 
224          if not res_id: 
225              return 
226   
227          # Build the list of spin names. 
228          if cdp_name(): 
229              for spin in spin_loop(res_id): 
230                  self.spin.Append(str_to_gui("%s %s" % (spin.num, spin.name))) 
231