gui.user_functions.molecule

1 ############################################################################### 2 # # 3 # Copyright (C) 2010-2011 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 user function GUI elements.""" 25 26 # relax module imports. 27 from generic_fns.mol_res_spin import ALLOWED_MOL_TYPES, generate_spin_id, molecule_loop 28 from generic_fns.pipes import cdp_name, get_pipe, pipe_names 29 30 # GUI module imports. 31 from base import UF_base, UF_page 32 from gui.paths import WIZARD_IMAGE_PATH 33 from gui.misc import gui_to_str, str_to_gui 34 35 36 # The container class.

37 -class Molecule(UF_base):

38 """The container class for holding all GUI elements.""" 39

40 - def copy(self):

41 """The molecule.copy user function.""" 42 43 # Execute the wizard. 44 wizard = self.create_wizard(size_x=700, size_y=500, name='molecule.copy', uf_page=Copy_page) 45 wizard.run()

46 47

48 - def create(self):

49 """The molecule.create user function.""" 50 51 # Execute the wizard. 52 wizard = self.create_wizard(size_x=700, size_y=400, name='molecule.create', uf_page=Create_page) 53 wizard.run()

54 55

56 - def delete(self, mol_name=None):

57 """The molecule.delete user function. 58 59 @param mol_name: The starting molecule name. 60 @type mol_name: str 61 """ 62 63 # Create the wizard. 64 wizard, page = self.create_wizard(size_x=700, size_y=400, name='molecule.delete', uf_page=Delete_page, return_page=True) 65 66 # Default molecule name. 67 if mol_name: 68 page.mol.SetValue(str_to_gui(mol_name)) 69 70 # Execute the wizard. 71 wizard.run()

72 73 74

75 -class Copy_page(UF_page):

76 """The molecule.copy() user function page.""" 77 78 # Some class variables. 79 image_path = WIZARD_IMAGE_PATH + 'molecule.png' 80 uf_path = ['molecule', 'copy'] 81

82 - def add_contents(self, sizer):

83 """Add the molecule specific GUI elements. 84 85 @param sizer: A sizer object. 86 @type sizer: wx.Sizer instance 87 """ 88 89 # The source pipe. 90 self.pipe_from = self.combo_box(sizer, "The source data pipe:", [], evt_fn=self.update_mol_list, tooltip=self.uf._doc_args_dict['pipe_from']) 91 92 # The molecule selection. 93 self.mol_from = self.combo_box(sizer, "The source molecule:", [], tooltip=self.uf._doc_args_dict['mol_from']) 94 95 # The destination pipe. 96 self.pipe_to = self.combo_box(sizer, "The destination data pipe name:", [], tooltip=self.uf._doc_args_dict['pipe_to']) 97 98 # The new molecule name. 99 self.mol_to = self.input_field(sizer, "The new molecule name:", tooltip=self.uf._doc_args_dict['mol_to'])

100 101

102 - def on_display(self):

103 """Update the pipe name lists.""" 104 105 # Set the default pipe name. 106 if not gui_to_str(self.pipe_from.GetValue()): 107 self.pipe_from.SetValue(str_to_gui(cdp_name())) 108 if not gui_to_str(self.pipe_to.GetValue()): 109 self.pipe_to.SetValue(str_to_gui(cdp_name())) 110 111 # Clear the previous data. 112 self.pipe_from.Clear() 113 self.pipe_to.Clear() 114 115 # The list of pipe names. 116 for name in pipe_names(): 117 self.pipe_from.Append(str_to_gui(name)) 118 self.pipe_to.Append(str_to_gui(name)) 119 120 # Update the molecule list. 121 self.update_mol_list()

122 123

124 - def on_execute(self):

125 """Execute the user function.""" 126 127 # Get the pipe names. 128 pipe_from = gui_to_str(self.pipe_from.GetValue()) 129 pipe_to = gui_to_str(self.pipe_to.GetValue()) 130 131 # The molecule names. 132 mol_from = gui_to_str(self.mol_from.GetValue()) 133 if mol_from: 134 mol_from = "#" + mol_from 135 mol_to = gui_to_str(self.mol_to.GetValue()) 136 if mol_to: 137 mol_to = "#" + mol_to 138 139 # Copy the molecule. 140 self.execute('molecule.copy', pipe_from=pipe_from, mol_from=mol_from, pipe_to=pipe_to, mol_to=mol_to)

141 142

143 - def update_mol_list(self, event=None):

144 """Update the list of molecules. 145 146 @param event: The wx event. 147 @type event: wx event 148 """ 149 150 # The source data pipe. 151 pipe_from = gui_to_str(self.pipe_from.GetValue()) 152 153 # Clear the previous data. 154 self.mol_from.Clear() 155 156 # The list of molecule names. 157 if cdp_name(): 158 for mol in molecule_loop(pipe=pipe_from): 159 self.mol_from.Append(str_to_gui(mol.name))

160 161 162

163 -class Create_page(UF_page):

164 """The molecule.create() user function page.""" 165 166 # Some class variables. 167 image_path = WIZARD_IMAGE_PATH + 'molecule.png' 168 uf_path = ['molecule', 'create'] 169 170

171 - def add_contents(self, sizer):

172 """Add the molecule specific GUI elements. 173 174 @param sizer: A sizer object. 175 @type sizer: wx.Sizer instance 176 """ 177 178 # The molecule name input. 179 self.mol_name = self.input_field(sizer, "Molecule name:", tooltip=self.uf._doc_args_dict['mol_name']) 180 181 # The type selection. 182 self.mol_type = self.combo_box(sizer, "Molecule type:", ALLOWED_MOL_TYPES, tooltip=self.uf._doc_args_dict['mol_type'])

183 184

185 - def on_execute(self):

186 """Execute the user function.""" 187 188 # Get the name and type. 189 mol_name = str(self.mol_name.GetValue()) 190 mol_type = str(self.mol_type.GetValue()) 191 192 # Set the name. 193 self.execute('molecule.create', mol_name=mol_name, mol_type=mol_type)

194 195 196

197 -class Delete_page(UF_page):

198 """The molecule.delete() user function page.""" 199 200 # Some class variables. 201 image_path = WIZARD_IMAGE_PATH + 'molecule.png' 202 uf_path = ['molecule', 'delete'] 203 204

205 - def add_contents(self, sizer):

206 """Add the molecule specific GUI elements. 207 208 @param sizer: A sizer object. 209 @type sizer: wx.Sizer instance 210 """ 211 212 # The molecule selection. 213 self.mol_id = self.combo_box(sizer, "Molecule ID:", [], tooltip=self.uf._doc_args_dict['mol_id'])

214 215

216 - def on_display(self):

217 """Clear and update the molecule list.""" 218 219 # Clear the previous data. 220 self.mol_id.Clear() 221 222 # The list of molecule names. 223 if cdp_name(): 224 for mol, mol_id in molecule_loop(return_id=True): 225 self.mol_id.Append(str_to_gui(mol_id))

226 227

228 - def on_execute(self):

229 """Execute the user function.""" 230 231 # Get the name. 232 mol_id = gui_to_str(self.mol_id.GetValue()) 233 234 # Delete the molecule. 235 self.execute('molecule.delete', mol_id=mol_id)

236

Source Code for Module gui.user_functions.molecule