gui.user_functions.molmol

1 ############################################################################### 2 # # 3 # Copyright (C) 2011-2012 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 molmol user function GUI elements.""" 25 26 # Python module imports. 27 from os import sep 28 import wx 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_bool, gui_to_float, gui_to_int, gui_to_str, str_to_gui 34 35 36 # The container class.

37 -class Molmol(UF_base):

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

40 - def clear_history(self):

41 """The molmol.clear_history user function.""" 42 43 # Execute the wizard. 44 wizard = self.create_wizard(size_x=600, size_y=300, name='molmol.clear_history', uf_page=Clear_history_page, apply_button=False) 45 wizard.run()

46 47

48 - def command(self):

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

54 55

56 - def macro_apply(self):

57 """The molmol.macro_apply user function.""" 58 59 # Execute the wizard. 60 wizard = self.create_wizard(size_x=1000, size_y=750, name='molmol.macro_apply', uf_page=Macro_apply_page) 61 wizard.run()

62 63

64 - def macro_run(self, file=None):

65 """The molmol.macro_run user function. 66 67 @keyword file: The macro file to start the user function with. 68 @type file: str 69 """ 70 71 # Create the wizard. 72 wizard, page = self.create_wizard(size_x=800, size_y=400, name='molmo.macro_run', uf_page=Macro_run_page, return_page=True) 73 74 # Default file name. 75 if file: 76 page.file.SetValue(str_to_gui(file)) 77 78 # Execute the wizard. 79 wizard.run()

80 81

82 - def macro_write(self):

83 """The molmol.macro_write user function.""" 84 85 # Execute the wizard. 86 wizard = self.create_wizard(size_x=1000, size_y=750, name='molmol.macro_write', uf_page=Macro_write_page) 87 wizard.run()

88 89

90 - def ribbon(self):

91 """The molmol.ribbon user function.""" 92 93 # Execute the wizard. 94 wizard = self.create_wizard(size_x=700, size_y=400, name='molmol.ribbon', uf_page=Ribbon_page, apply_button=False) 95 wizard.run()

96 97

98 - def tensor_pdb(self):

99 """The molmol.tensor_pdb user function.""" 100 101 # Execute the wizard. 102 wizard = self.create_wizard(size_x=1000, size_y=700, name='molmol.tensor_pdb', uf_page=Tensor_pdb_page, apply_button=False) 103 wizard.run()

104 105

106 - def view(self):

107 """The molmol.view user function.""" 108 109 # Execute the wizard. 110 wizard = self.create_wizard(size_x=600, size_y=300, name='molmol.view', uf_page=View_page, apply_button=False) 111 wizard.run()

112 113 114

115 -class Clear_history_page(UF_page):

116 """The molmol.clear_history() user function page.""" 117 118 # Some class variables. 119 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 120 uf_path = ['molmol', 'clear_history'] 121

122 - def add_contents(self, sizer):

123 """Add the specific GUI elements. 124 125 @param sizer: A sizer object. 126 @type sizer: wx.Sizer instance 127 """

128 129

130 - def on_execute(self):

131 """Execute the user function.""" 132 133 # Execute the user function. 134 self.execute('molmol.clear_history')

135 136 137

138 -class Command_page(UF_page):

139 """The molmol.command() user function page.""" 140 141 # Some class variables. 142 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 143 uf_path = ['molmol', 'command'] 144

145 - def add_contents(self, sizer):

146 """Add the specific GUI elements. 147 148 @param sizer: A sizer object. 149 @type sizer: wx.Sizer instance 150 """ 151 152 # The command. 153 self.command = self.input_field(sizer, "The Molmol command:", tooltip=self.uf._doc_args_dict['command'])

154 155

156 - def on_execute(self):

157 """Execute the user function.""" 158 159 # Get the values. 160 command = gui_to_str(self.command.GetValue()) 161 162 # Execute the user function. 163 self.execute('molmol.command', command=command)

164 165 166

167 -class Macro_apply_page(UF_page):

168 """The molmol.macro_apply() user function page.""" 169 170 # Some class variables. 171 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 172 uf_path = ['molmol', 'macro_apply'] 173 height_desc = 450 174

175 - def add_contents(self, sizer):

176 """Add the specific GUI elements. 177 178 @param sizer: A sizer object. 179 @type sizer: wx.Sizer instance 180 """ 181 182 # The data type. 183 self.data_type = self.combo_box(sizer, "The data type:", choices=['s2', 's2f', 's2s', 'amp_fast', 'amp_slow', 'te', 'tf', 'ts', 'time_fast', 'time_slow', 'rex'], tooltip=self.uf._doc_args_dict['data_type']) 184 185 # The style. 186 self.style = self.input_field(sizer, "The style:", tooltip=self.uf._doc_args_dict['style']) 187 self.style.SetValue(str_to_gui("classic")) 188 189 # The starting colour. 190 self.colour_start = self.input_field(sizer, "The starting colour:", tooltip=self.uf._doc_args_dict['colour_start']) 191 192 # The ending colour. 193 self.colour_end = self.input_field(sizer, "The ending colour:", tooltip=self.uf._doc_args_dict['colour_end']) 194 195 # The colour list. 196 self.colour_list = self.input_field(sizer, "The colour list:", tooltip=self.uf._doc_args_dict['colour_list'])

197 198

199 - def on_execute(self):

200 """Execute the user function.""" 201 202 # Get the values. 203 data_type = gui_to_str(self.data_type.GetValue()) 204 style = gui_to_str(self.style.GetValue()) 205 colour_start = gui_to_str(self.colour_start.GetValue()) 206 colour_end = gui_to_str(self.colour_end.GetValue()) 207 colour_list = gui_to_str(self.colour_list.GetValue()) 208 209 # Execute the user function. 210 self.execute('molmol.macro_apply', data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list)

211 212 213

214 -class Macro_run_page(UF_page):

215 """The molmol.macro_run() user function page.""" 216 217 # Some class variables. 218 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 219 uf_path = ['molmol', 'macro_run'] 220

221 - def add_contents(self, sizer):

222 """Add the specific GUI elements. 223 224 @param sizer: A sizer object. 225 @type sizer: wx.Sizer instance 226 """ 227 228 # Add a file selection. 229 self.file = self.file_selection(sizer, "The macro file:", message="Molmol macro file selection", wildcard="Molmol macro files (*.mac)|*.mac;*.MAC", style=wx.FD_OPEN, tooltip=self.uf._doc_args_dict['file'])

230 231

232 - def on_execute(self):

233 """Execute the user function.""" 234 235 # The file name. 236 file = gui_to_str(self.file.GetValue()) 237 if not file: 238 return 239 240 # Execute the user function. 241 self.execute('molmol.macro_run', file=file, dir=None)

242 243 244

245 -class Macro_write_page(UF_page):

246 """The molmol.macro_write() user function page.""" 247 248 # Some class variables. 249 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 250 uf_path = ['molmol', 'macro_write'] 251 height_desc = 400 252

253 - def add_contents(self, sizer):

254 """Add the specific GUI elements. 255 256 @param sizer: A sizer object. 257 @type sizer: wx.Sizer instance 258 """ 259 260 # Add a file selection. 261 self.file = self.file_selection(sizer, "The macro file:", message="Molmol macro file selection", wildcard="Molmol macro files (*.mac)|*.mac;*.MAC", style=wx.FD_SAVE, tooltip=self.uf._doc_args_dict['file']) 262 263 # The force flag. 264 self.force = self.boolean_selector(sizer, "Force flag:", tooltip=self.uf._doc_args_dict['force'], default=True) 265 266 # The data type. 267 self.data_type = self.combo_box(sizer, "The data type:", choices=['s2', 's2f', 's2s', 'amp_fast', 'amp_slow', 'te', 'tf', 'ts', ' time_fast', 'time_slow', 'rex'], tooltip=self.uf._doc_args_dict['data_type']) 268 269 # The style. 270 self.style = self.input_field(sizer, "The style:", tooltip=self.uf._doc_args_dict['style']) 271 self.style.SetValue(str_to_gui("classic")) 272 273 # The starting colour. 274 self.colour_start = self.input_field(sizer, "The starting colour:", tooltip=self.uf._doc_args_dict['colour_start']) 275 276 # The ending colour. 277 self.colour_end = self.input_field(sizer, "The ending colour:", tooltip=self.uf._doc_args_dict['colour_end']) 278 279 # The colour list. 280 self.colour_list = self.input_field(sizer, "The colour list:", tooltip=self.uf._doc_args_dict['colour_list'])

281 282

283 - def on_execute(self):

284 """Execute the user function.""" 285 286 # The file name. 287 file = gui_to_str(self.file.GetValue()) 288 if not file: 289 return 290 291 # Force flag. 292 force = gui_to_bool(self.force.GetValue()) 293 294 # Get the values. 295 data_type = gui_to_str(self.data_type.GetValue()) 296 style = gui_to_str(self.style.GetValue()) 297 colour_start = gui_to_str(self.colour_start.GetValue()) 298 colour_end = gui_to_str(self.colour_end.GetValue()) 299 colour_list = gui_to_str(self.colour_list.GetValue()) 300 301 # Execute the user function. 302 self.execute('molmol.macro_write', data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list, file=file, dir=None, force=force)

303 304 305

306 -class Ribbon_page(UF_page):

307 """The molmol.ribbon() user function page.""" 308 309 # Some class variables. 310 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 311 uf_path = ['molmol', 'ribbon'] 312

313 - def add_contents(self, sizer):

314 """Add the specific GUI elements. 315 316 @param sizer: A sizer object. 317 @type sizer: wx.Sizer instance 318 """

319 320

321 - def on_execute(self):

322 """Execute the user function.""" 323 324 # Execute the user function. 325 self.execute('molmol.ribbon')

326 327 328

329 -class Tensor_pdb_page(UF_page):

330 """The molmol.tensor_pdb() user function page.""" 331 332 # Some class variables. 333 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 334 uf_path = ['molmol', 'tensor_pdb'] 335 height_desc = 450 336

337 - def add_contents(self, sizer):

338 """Add the specific GUI elements. 339 340 @param sizer: A sizer object. 341 @type sizer: wx.Sizer instance 342 """ 343 344 # Add a file selection. 345 self.file = self.file_selection(sizer, "The tensor PDB file:", message="Tensor PDB file selection", wildcard="PDB files (*.pdb)|*.pdb;*.PDB", style=wx.FD_OPEN, tooltip=self.uf._doc_args_dict['file'])

346 347

348 - def on_execute(self):

349 """Execute the user function.""" 350 351 # The file name. 352 file = gui_to_str(self.file.GetValue()) 353 354 # No file. 355 if not file: 356 return 357 358 # Execute the user function. 359 self.execute('molmol.tensor_pdb', file=file)

360 361 362

363 -class View_page(UF_page):

364 """The molmol.view() user function page.""" 365 366 # Some class variables. 367 image_path = WIZARD_IMAGE_PATH + 'molmol' + sep + 'molmol_logo.png' 368 uf_path = ['molmol', 'view'] 369

370 - def add_contents(self, sizer):

371 """Add the specific GUI elements. 372 373 @param sizer: A sizer object. 374 @type sizer: wx.Sizer instance 375 """

376 377

378 - def on_execute(self):

379 """Execute the user function.""" 380 381 # Execute the user function. 382 self.execute('molmol.view')

383

Source Code for Module gui.user_functions.molmol