| 182 | | # Should SymOpDialog, DisAglDialog etc. be moved to GSASIIctrls? |
| 183 | | |
| 184 | | class SGMagSpinBox(wx.Dialog): |
| 185 | | ''' Special version of MessageBox that displays magnetic spin text |
| 186 | | ''' |
| 187 | | def __init__(self,parent,title,text,table,names,spins,): |
| 188 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,title,pos=wx.DefaultPosition, |
| 189 | | style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER,size=wx.Size(420,350)) |
| 190 | | self.text = text |
| 191 | | self.table = table |
| 192 | | self.names = names |
| 193 | | self.spins = spins |
| 194 | | self.panel = wxscroll.ScrolledPanel(self) |
| 195 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 196 | | mainSizer.Add((0,10)) |
| 197 | | first = text[0].split(':')[-1].strip() |
| 198 | | cents = [0,] |
| 199 | | if 'P' != first[0]: |
| 200 | | cents = text[-1].split(';') |
| 201 | | for line in text: |
| 202 | | mainSizer.Add(wx.StaticText(self.panel,label=' %s '%(line)),0,WACV) |
| 203 | | ncol = self.table[0].count(',')+2 |
| 204 | | for ic,cent in enumerate(cents): |
| 205 | | if cent: |
| 206 | | cent = cent.strip(' (').strip(')+\n') |
| 207 | | mainSizer.Add(wx.StaticText(self.panel,label=' for (%s)+'%(cent)),0,WACV) |
| 208 | | tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0) |
| 209 | | for j,item in enumerate(self.table): |
| 210 | | flds = item.split(')')[1] |
| 211 | | tableSizer.Add(wx.StaticText(self.panel,label=' (%2d) '%(j+1)),0,WACV|wx.ALIGN_LEFT) |
| 212 | | flds = flds.replace(' ','').split(',') |
| 213 | | for i,fld in enumerate(flds): |
| 214 | | if i < ncol-1: |
| 215 | | text = wx.StaticText(self.panel,label='%s, '%(fld)) |
| 216 | | tableSizer.Add(text,0,WACV|wx.ALIGN_RIGHT) |
| 217 | | else: |
| 218 | | text = wx.StaticText(self.panel,label='%s '%(fld)) |
| 219 | | tableSizer.Add(text,0,WACV|wx.ALIGN_RIGHT) |
| 220 | | text = wx.StaticText(self.panel,label=' (%s) '%(self.names[j])) |
| 221 | | if self.spins[j+ic*len(self.table)] < 0: |
| 222 | | text.SetForegroundColour('Red') |
| 223 | | tableSizer.Add(text,0,WACV|wx.ALIGN_RIGHT) |
| 224 | | if not j%2: |
| 225 | | tableSizer.Add((20,0)) |
| 226 | | mainSizer.Add(tableSizer,0,wx.ALIGN_CENTER) |
| 227 | | |
| 228 | | btnsizer = wx.StdDialogButtonSizer() |
| 229 | | OKbtn = wx.Button(self.panel, wx.ID_OK) |
| 230 | | OKbtn.SetDefault() |
| 231 | | btnsizer.AddButton(OKbtn) |
| 232 | | btnsizer.Realize() |
| 233 | | mainSizer.Add((0,10)) |
| 234 | | mainSizer.Add(btnsizer,0,wx.ALIGN_CENTER) |
| 235 | | self.panel.SetSizer(mainSizer) |
| 236 | | size = np.array(self.GetSize()) |
| 237 | | self.panel.SetupScrolling() |
| 238 | | size = [size[0]-5,size[1]-20] #this fiddling is needed for older wx! |
| 239 | | self.panel.SetSize(size) |
| 240 | | self.panel.SetAutoLayout(1) |
| 241 | | |
| 242 | | def Show(self): |
| 243 | | '''Use this method after creating the dialog to post it |
| 244 | | ''' |
| 245 | | self.ShowModal() |
| 246 | | return |
| 247 | | |
| 248 | | ################################################################################ |
| 249 | | class SymOpDialog(wx.Dialog): |
| 250 | | '''Class to select a symmetry operator |
| 251 | | ''' |
| 252 | | def __init__(self,parent,SGData,New=True,ForceUnit=False): |
| 253 | | wx.Dialog.__init__(self,parent,-1,'Select symmetry operator', |
| 254 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 255 | | panel = wx.Panel(self) |
| 256 | | self.SGData = SGData |
| 257 | | self.New = New |
| 258 | | self.Force = ForceUnit |
| 259 | | self.OpSelected = [0,0,0,[0,0,0],False,False] |
| 260 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 261 | | if ForceUnit: |
| 262 | | choice = ['No','Yes'] |
| 263 | | self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice) |
| 264 | | self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
| 265 | | mainSizer.Add(self.force,0,WACV|wx.TOP,5) |
| 266 | | # if SGData['SGInv']: |
| 267 | | choice = ['No','Yes'] |
| 268 | | self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice) |
| 269 | | self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
| 270 | | mainSizer.Add(self.inv,0,WACV) |
| 271 | | if SGData['SGLatt'] != 'P': |
| 272 | | LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';') |
| 273 | | self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp) |
| 274 | | self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
| 275 | | mainSizer.Add(self.latt,0,WACV) |
| 276 | | if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']: |
| 277 | | Ncol = 2 |
| 278 | | else: |
| 279 | | Ncol = 3 |
| 280 | | OpList = [] |
| 281 | | for Opr in SGData['SGOps']: |
| 282 | | OpList.append(G2spc.MT2text(Opr)) |
| 283 | | self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList, |
| 284 | | majorDimension=Ncol) |
| 285 | | self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
| 286 | | mainSizer.Add(self.oprs,0,WACV|wx.BOTTOM,5) |
| 287 | | mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,WACV) |
| 288 | | cellSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 289 | | cellName = ['X','Y','Z'] |
| 290 | | self.cell = [] |
| 291 | | for i in range(3): |
| 292 | | self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20))) |
| 293 | | self.cell[-1].SetRange(-3,3) |
| 294 | | self.cell[-1].SetValue(0) |
| 295 | | self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect) |
| 296 | | cellSizer.Add(self.cell[-1],0,WACV) |
| 297 | | mainSizer.Add(cellSizer,0,WACV|wx.BOTTOM,5) |
| 298 | | if self.New: |
| 299 | | choice = ['No','Yes'] |
| 300 | | self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice) |
| 301 | | self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
| 302 | | mainSizer.Add(self.new,0,WACV) |
| 303 | | |
| 304 | | OkBtn = wx.Button(panel,-1,"Ok") |
| 305 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 306 | | cancelBtn = wx.Button(panel,-1,"Cancel") |
| 307 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 308 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 309 | | btnSizer.Add((20,20),1) |
| 310 | | btnSizer.Add(OkBtn) |
| 311 | | btnSizer.Add((20,20),1) |
| 312 | | btnSizer.Add(cancelBtn) |
| 313 | | btnSizer.Add((20,20),1) |
| 314 | | |
| 315 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 316 | | panel.SetSizer(mainSizer) |
| 317 | | panel.Fit() |
| 318 | | self.Fit() |
| 319 | | |
| 320 | | def OnOpSelect(self,event): |
| 321 | | # if self.SGData['SGInv']: |
| 322 | | self.OpSelected[0] = self.inv.GetSelection() |
| 323 | | if self.SGData['SGLatt'] != 'P': |
| 324 | | self.OpSelected[1] = self.latt.GetSelection() |
| 325 | | self.OpSelected[2] = self.oprs.GetSelection() |
| 326 | | for i in range(3): |
| 327 | | self.OpSelected[3][i] = float(self.cell[i].GetValue()) |
| 328 | | if self.New: |
| 329 | | self.OpSelected[4] = self.new.GetSelection() |
| 330 | | if self.Force: |
| 331 | | self.OpSelected[5] = self.force.GetSelection() |
| 332 | | |
| 333 | | def GetSelection(self): |
| 334 | | return self.OpSelected |
| 335 | | |
| 336 | | def OnOk(self,event): |
| 337 | | parent = self.GetParent() |
| 338 | | parent.Raise() |
| 339 | | self.EndModal(wx.ID_OK) |
| 340 | | |
| 341 | | def OnCancel(self,event): |
| 342 | | parent = self.GetParent() |
| 343 | | parent.Raise() |
| 344 | | self.EndModal(wx.ID_CANCEL) |
| 345 | | |
| 346 | | ################################################################################ |
| 347 | | class SphereEnclosure(wx.Dialog): |
| 348 | | ''' Add atoms within sphere of enclosure to drawing |
| 349 | | |
| 350 | | :param wx.Frame parent: reference to parent frame (or None) |
| 351 | | :param general: general data (includes drawing data) |
| 352 | | :param atoms: drawing atoms data |
| 353 | | :param indx: list of selected atoms (may be empty) |
| 354 | | |
| 355 | | ''' |
| 356 | | def __init__(self,parent,general,drawing,indx): |
| 357 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'Setup phase transformation', |
| 358 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 359 | | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
| 360 | | self.General = general |
| 361 | | self.Drawing = drawing |
| 362 | | self.indx = indx |
| 363 | | self.Sphere = [1.0,] |
| 364 | | self.centers = [] |
| 365 | | self.atomTypes = [[item,True] for item in self.General['AtomTypes']] |
| 366 | | |
| 367 | | self.Draw() |
| 368 | | |
| 369 | | def Draw(self): |
| 370 | | |
| 371 | | def OnAtomType(event): |
| 372 | | Obj = event.GetEventObject() |
| 373 | | id = Ind[Obj.GetId()] |
| 374 | | self.atomTypes[id][1] = Obj.GetValue() |
| 375 | | |
| 376 | | self.panel.Destroy() |
| 377 | | self.panel = wx.Panel(self) |
| 378 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 379 | | mainSizer.Add(wx.StaticText(self.panel,label=' Sphere of enclosure controls:'),0,WACV) |
| 380 | | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 381 | | atoms = [] |
| 382 | | if len(self.indx): |
| 383 | | topSizer.Add(wx.StaticText(self.panel,label=' Sphere centered at atoms: '),0,WACV) |
| 384 | | cx,ct,cs = self.Drawing['atomPtrs'][:3] |
| 385 | | for id in self.indx: |
| 386 | | atom = self.Drawing['Atoms'][id] |
| 387 | | self.centers.append(atom[cx:cx+3]) |
| 388 | | atoms.append('%s(%s)'%(atom[ct-1],atom[cs-1])) |
| 389 | | topSizer.Add(wx.ComboBox(self.panel,choices=atoms,value=atoms[0], |
| 390 | | style=wx.CB_READONLY|wx.CB_DROPDOWN),0,WACV) |
| 391 | | else: |
| 392 | | topSizer.Add(wx.StaticText(self.panel,label=' Sphere centered at drawing view point'),0,WACV) |
| 393 | | self.centers.append(self.Drawing['viewPoint'][0]) |
| 394 | | mainSizer.Add(topSizer,0,WACV) |
| 395 | | sphereSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 396 | | sphereSizer.Add(wx.StaticText(self.panel,label=' Sphere radius: '),0,WACV) |
| 397 | | radius = G2G.ValidatedTxtCtrl(self.panel,self.Sphere,0,nDig=(10,3),size=(65,25)) |
| 398 | | sphereSizer.Add(radius,0,WACV) |
| 399 | | mainSizer.Add(sphereSizer,0,WACV) |
| 400 | | mainSizer.Add(wx.StaticText(self.panel,label=' Target selected atoms:'),0,WACV) |
| 401 | | atSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 402 | | Ind = {} |
| 403 | | for i,item in enumerate(self.atomTypes): |
| 404 | | atm = wx.CheckBox(self.panel,label=item[0]) |
| 405 | | atm.SetValue(item[1]) |
| 406 | | atm.Bind(wx.EVT_CHECKBOX, OnAtomType) |
| 407 | | Ind[atm.GetId()] = i |
| 408 | | atSizer.Add(atm,0,WACV) |
| 409 | | mainSizer.Add(atSizer,0,WACV) |
| 410 | | |
| 411 | | OkBtn = wx.Button(self.panel,-1,"Ok") |
| 412 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 413 | | cancelBtn = wx.Button(self.panel,-1,"Cancel") |
| 414 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 415 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 416 | | btnSizer.Add((20,20),1) |
| 417 | | btnSizer.Add(OkBtn) |
| 418 | | btnSizer.Add((20,20),1) |
| 419 | | btnSizer.Add(cancelBtn) |
| 420 | | btnSizer.Add((20,20),1) |
| 421 | | |
| 422 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 423 | | self.panel.SetSizer(mainSizer) |
| 424 | | self.panel.Fit() |
| 425 | | self.Fit() |
| 426 | | |
| 427 | | def GetSelection(self): |
| 428 | | used = [] |
| 429 | | for atm in self.atomTypes: |
| 430 | | if atm[1]: |
| 431 | | used.append(str(atm[0])) |
| 432 | | return self.centers,self.Sphere[0],used |
| 433 | | |
| 434 | | def OnOk(self,event): |
| 435 | | parent = self.GetParent() |
| 436 | | parent.Raise() |
| 437 | | self.EndModal(wx.ID_OK) |
| 438 | | |
| 439 | | def OnCancel(self,event): |
| 440 | | parent = self.GetParent() |
| 441 | | parent.Raise() |
| 442 | | self.EndModal(wx.ID_CANCEL) |
| 443 | | |
| 444 | | ################################################################################ |
| 445 | | class TransformDialog(wx.Dialog): |
| 446 | | ''' Phase transformation |
| 447 | | |
| 448 | | :param wx.Frame parent: reference to parent frame (or None) |
| 449 | | :param phase: phase data |
| 450 | | |
| 451 | | #NB: commonNames & commonTrans defined at top of this file |
| 452 | | ''' |
| 453 | | def __init__(self,parent,phase): |
| 454 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'Setup phase transformation', |
| 455 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 456 | | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
| 457 | | self.Phase = copy.deepcopy(phase) #will be a new phase! |
| 458 | | # self.Super = phase['General']['Super'] |
| 459 | | # if self.Super: |
| 460 | | # self.Trans = np.eye(4) |
| 461 | | # self.Vec = np.zeros(4) |
| 462 | | # else: |
| 463 | | self.Trans = np.eye(3) |
| 464 | | self.Vec = np.zeros(3) |
| 465 | | self.oldSpGrp = phase['General']['SGData']['SpGrp'] |
| 466 | | self.oldSGdata = phase['General']['SGData'] |
| 467 | | self.newSpGrp = self.Phase['General']['SGData']['SpGrp'] |
| 468 | | self.oldCell = phase['General']['Cell'][1:8] |
| 469 | | self.newCell = self.Phase['General']['Cell'][1:8] |
| 470 | | self.Common = 'abc' |
| 471 | | self.ifMag = False |
| 472 | | self.ifConstr = True |
| 473 | | self.Draw() |
| 474 | | |
| 475 | | def Draw(self): |
| 476 | | |
| 477 | | def OnCommon(event): |
| 478 | | Obj = event.GetEventObject() |
| 479 | | self.Common = Obj.GetValue() |
| 480 | | if '*' in self.Common: |
| 481 | | A,B = G2lat.cell2AB(self.oldCell[:6]) |
| 482 | | self.newCell[2:5] = [A[2,2],90.,90.] |
| 483 | | a,b = G2lat.cell2AB(self.newCell[:6]) |
| 484 | | self.Trans = np.inner(a.T,B) #correct! |
| 485 | | self.ifConstr = False |
| 486 | | self.newSpGrp = 'P 1' |
| 487 | | SGErr,SGData = G2spc.SpcGroup(self.newSpGrp) |
| 488 | | self.Phase['General']['SGData'] = SGData |
| 489 | | else: |
| 490 | | if self.Common == commonNames[-1]: #change setting |
| 491 | | self.Vec = G2spc.spg2origins[self.oldSpGrp] |
| 492 | | self.newSpGrp = self.oldSpGrp |
| 493 | | else: |
| 494 | | self.Trans = commonTrans[self.Common] |
| 495 | | if 'R' == self.Common[-1]: |
| 496 | | self.newSpGrp += ' r' |
| 497 | | SGErr,SGData = G2spc.SpcGroup(self.newSpGrp) |
| 498 | | self.Phase['General']['SGData'] = SGData |
| 499 | | SGTxt.SetValue(self.newSpGrp) |
| 500 | | OnTest(event) |
| 501 | | |
| 502 | | def OnSpaceGroup(event): |
| 503 | | event.Skip() |
| 504 | | Flds = SGTxt.GetValue().split() |
| 505 | | Flds[0] = Flds[0].upper() |
| 506 | | #get rid of extra spaces between fields first |
| 507 | | for fld in Flds: fld = fld.strip() |
| 508 | | SpcGp = ' '.join(Flds) |
| 509 | | if SpcGp == self.newSpGrp: #didn't change it! |
| 510 | | return |
| 511 | | # try a lookup on the user-supplied name |
| 512 | | SpGrpNorm = G2spc.StandardizeSpcName(SpcGp) |
| 513 | | if SpGrpNorm: |
| 514 | | SGErr,SGData = G2spc.SpcGroup(SpGrpNorm) |
| 515 | | else: |
| 516 | | SGErr,SGData = G2spc.SpcGroup(SpcGp) |
| 517 | | if SGErr: |
| 518 | | text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous'] |
| 519 | | SGTxt.SetValue(self.newSpGrp) |
| 520 | | msg = 'Space Group Error' |
| 521 | | Style = wx.ICON_EXCLAMATION |
| 522 | | Text = '\n'.join(text) |
| 523 | | wx.MessageBox(Text,caption=msg,style=Style) |
| 524 | | else: |
| 525 | | text,table = G2spc.SGPrint(SGData) |
| 526 | | self.Phase['General']['SGData'] = SGData |
| 527 | | self.newSpGrp = SpcGp |
| 528 | | SGTxt.SetValue(self.Phase['General']['SGData']['SpGrp']) |
| 529 | | msg = 'Space Group Information' |
| 530 | | G2G.SGMessageBox(self.panel,msg,text,table).Show() |
| 531 | | if self.Phase['General']['Type'] == 'magnetic': |
| 532 | | Nops = len(SGData['SGOps'])*len(SGData['SGCen']) |
| 533 | | if SGData['SGInv']: |
| 534 | | Nops *= 2 |
| 535 | | SGData['SpnFlp'] = Nops*[1,] |
| 536 | | # if self.Phase['General']['Type'] in ['modulated',]: |
| 537 | | # self.Phase['General']['SuperSg'] = SetDefaultSSsymbol() |
| 538 | | # self.Phase['General']['SSGData'] = G2spc.SSpcGroup(generalData['SGData'],generalData['SuperSg'])[1] |
| 539 | | |
| 540 | | def OnTest(event): |
| 541 | | self.newCell = G2lat.TransformCell(self.oldCell[:6],self.Trans) |
| 542 | | wx.CallAfter(self.Draw) |
| 543 | | |
| 544 | | def OnMag(event): |
| 545 | | self.ifMag = mag.GetValue() |
| 546 | | |
| 547 | | def OnConstr(event): |
| 548 | | self.ifConstr = constr.GetValue() |
| 549 | | |
| 550 | | self.panel.Destroy() |
| 551 | | self.panel = wx.Panel(self) |
| 552 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 553 | | MatSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 554 | | transSizer = wx.BoxSizer(wx.VERTICAL) |
| 555 | | transSizer.Add(wx.StaticText(self.panel,label=" XYZ Transformation matrix & vector: M*X+V = X'")) |
| 556 | | # if self.Super: |
| 557 | | # Trmat = wx.FlexGridSizer(4,4,0,0) |
| 558 | | # else: |
| 559 | | commonSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 560 | | commonSizer.Add(wx.StaticText(self.panel,label=' Common transformations: '),0,WACV) |
| 561 | | if self.oldSpGrp not in G2spc.spg2origins: |
| 562 | | common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames[:-1], |
| 563 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 564 | | else: |
| 565 | | common = wx.ComboBox(self.panel,value=self.Common,choices=commonNames, |
| 566 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 567 | | common.Bind(wx.EVT_COMBOBOX,OnCommon) |
| 568 | | commonSizer.Add(common,0,WACV) |
| 569 | | transSizer.Add(commonSizer) |
| 570 | | Trmat = wx.FlexGridSizer(3,5,0,0) |
| 571 | | for iy,line in enumerate(self.Trans): |
| 572 | | for ix,val in enumerate(line): |
| 573 | | item = G2G.ValidatedTxtCtrl(self.panel,self.Trans[iy],ix,nDig=(10,3),size=(65,25)) |
| 574 | | Trmat.Add(item) |
| 575 | | Trmat.Add((25,0),0) |
| 576 | | vec = G2G.ValidatedTxtCtrl(self.panel,self.Vec,iy,nDig=(10,3),size=(65,25)) |
| 577 | | Trmat.Add(vec) |
| 578 | | transSizer.Add(Trmat) |
| 579 | | MatSizer.Add((10,0),0) |
| 580 | | MatSizer.Add(transSizer) |
| 581 | | mainSizer.Add(MatSizer) |
| 582 | | mainSizer.Add(wx.StaticText(self.panel,label=' Old lattice parameters:'),0,WACV) |
| 583 | | mainSizer.Add(wx.StaticText(self.panel,label= |
| 584 | | ' a = %.5f b = %.5f c = %.5f'%(self.oldCell[0],self.oldCell[1],self.oldCell[2])),0,WACV) |
| 585 | | mainSizer.Add(wx.StaticText(self.panel,label=' alpha = %.3f beta = %.3f gamma = %.3f'% |
| 586 | | (self.oldCell[3],self.oldCell[4],self.oldCell[5])),0,WACV) |
| 587 | | mainSizer.Add(wx.StaticText(self.panel,label=' volume = %.3f'%(self.oldCell[6])),0,WACV) |
| 588 | | mainSizer.Add(wx.StaticText(self.panel,label=' New lattice parameters:'),0,WACV) |
| 589 | | mainSizer.Add(wx.StaticText(self.panel,label= |
| 590 | | ' a = %.5f b = %.5f c = %.5f'%(self.newCell[0],self.newCell[1],self.newCell[2])),0,WACV) |
| 591 | | mainSizer.Add(wx.StaticText(self.panel,label=' alpha = %.3f beta = %.3f gamma = %.3f'% |
| 592 | | (self.newCell[3],self.newCell[4],self.newCell[5])),0,WACV) |
| 593 | | mainSizer.Add(wx.StaticText(self.panel,label=' volume = %.3f'%(self.newCell[6])),0,WACV) |
| 594 | | sgSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 595 | | sgSizer.Add(wx.StaticText(self.panel,label=' Space group: '),0,WACV) |
| 596 | | SGTxt = wx.TextCtrl(self.panel,value=self.newSpGrp,style=wx.TE_PROCESS_ENTER) |
| 597 | | SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup) |
| 598 | | SGTxt.Bind(wx.EVT_KILL_FOCUS,OnSpaceGroup) |
| 599 | | sgSizer.Add(SGTxt,0,WACV) |
| 600 | | mainSizer.Add(sgSizer,0,WACV) |
| 601 | | if 'magnetic' not in self.Phase['General']['Type']: |
| 602 | | mag = wx.CheckBox(self.panel,label=' Make new phase magnetic?') |
| 603 | | mag.Bind(wx.EVT_CHECKBOX,OnMag) |
| 604 | | mainSizer.Add(mag,0,WACV) |
| 605 | | mainSizer.Add(wx.StaticText(self.panel, \ |
| 606 | | label=' NB: Nonmagnetic atoms will be deleted from new phase'),0,WACV) |
| 607 | | constr = wx.CheckBox(self.panel,label=' Make constraints between phases?') |
| 608 | | mainSizer.Add(wx.StaticText(self.panel, \ |
| 609 | | label=' Constraints not correct for non-diagonal transforms'),0,WACV) |
| 610 | | constr.SetValue(self.ifConstr) |
| 611 | | constr.Bind(wx.EVT_CHECKBOX,OnConstr) |
| 612 | | mainSizer.Add(constr,0,WACV) |
| 613 | | |
| 614 | | TestBtn = wx.Button(self.panel,-1,"Test") |
| 615 | | TestBtn.Bind(wx.EVT_BUTTON, OnTest) |
| 616 | | OkBtn = wx.Button(self.panel,-1,"Ok") |
| 617 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 618 | | cancelBtn = wx.Button(self.panel,-1,"Cancel") |
| 619 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 620 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 621 | | btnSizer.Add((20,20),1) |
| 622 | | btnSizer.Add(TestBtn) |
| 623 | | btnSizer.Add((20,20),1) |
| 624 | | btnSizer.Add(OkBtn) |
| 625 | | btnSizer.Add((20,20),1) |
| 626 | | btnSizer.Add(cancelBtn) |
| 627 | | btnSizer.Add((20,20),1) |
| 628 | | |
| 629 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 630 | | self.panel.SetSizer(mainSizer) |
| 631 | | self.panel.Fit() |
| 632 | | self.Fit() |
| 633 | | |
| 634 | | def GetSelection(self): |
| 635 | | if self.ifMag: |
| 636 | | self.Phase['General']['Name'] += ' mag' |
| 637 | | else: |
| 638 | | self.Phase['General']['Name'] += ' %s'%(self.Common) |
| 639 | | self.Phase['General']['Cell'][1:] = G2lat.TransformCell(self.oldCell[:6],self.Trans) |
| 640 | | return self.Phase,self.Trans,self.Vec,self.ifMag,self.ifConstr,self.Common |
| 641 | | |
| 642 | | def OnOk(self,event): |
| 643 | | parent = self.GetParent() |
| 644 | | parent.Raise() |
| 645 | | self.EndModal(wx.ID_OK) |
| 646 | | |
| 647 | | def OnCancel(self,event): |
| 648 | | parent = self.GetParent() |
| 649 | | parent.Raise() |
| 650 | | self.EndModal(wx.ID_CANCEL) |
| 651 | | ################################################################################ |
| 652 | | class UseMagAtomDialog(wx.Dialog): |
| 653 | | '''Get user selected magnetic atoms after cell transformation |
| 654 | | ''' |
| 655 | | def __init__(self,parent,Atoms,atCodes): |
| 656 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection', |
| 657 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 658 | | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
| 659 | | self.Atoms = Atoms |
| 660 | | self.atCodes = atCodes |
| 661 | | self.Use = len(self.Atoms)*[True,] |
| 662 | | self.Draw() |
| 663 | | |
| 664 | | def Draw(self): |
| 665 | | |
| 666 | | def OnUseChk(event): |
| 667 | | Obj = event.GetEventObject() |
| 668 | | iuse = Indx[Obj.GetId()] |
| 669 | | self.Use[iuse] = not self.Use[iuse] |
| 670 | | Obj.SetValue(self.Use[iuse]) |
| 671 | | |
| 672 | | self.panel.Destroy() |
| 673 | | self.panel = wx.Panel(self) |
| 674 | | Indx = {} |
| 675 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 676 | | |
| 677 | | mainSizer.Add(wx.StaticText(self.panel,label=' Name, x, y, z:'),0,WACV) |
| 678 | | atmSizer = wx.FlexGridSizer(0,2,5,5) |
| 679 | | for iuse,[use,atom] in enumerate(zip(self.Use,self.Atoms)): |
| 680 | | useChk = wx.CheckBox(self.panel,label='Use?') |
| 681 | | Indx[useChk.GetId()] = iuse |
| 682 | | useChk.SetValue(use) |
| 683 | | useChk.Bind(wx.EVT_CHECKBOX, OnUseChk) |
| 684 | | atmSizer.Add(useChk,0,WACV) |
| 685 | | text = ' %s %10.5f %10.5f %10.5f'%(atom[0],atom[3],atom[4],atom[5]) |
| 686 | | atmSizer.Add(wx.StaticText(self.panel,label=text),0,WACV) |
| 687 | | mainSizer.Add(atmSizer) |
| 688 | | |
| 689 | | OkBtn = wx.Button(self.panel,-1,"Ok") |
| 690 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 691 | | cancelBtn = wx.Button(self.panel,-1,"Use All") |
| 692 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 693 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 694 | | btnSizer.Add((20,20),1) |
| 695 | | btnSizer.Add(OkBtn) |
| 696 | | btnSizer.Add((20,20),1) |
| 697 | | btnSizer.Add(cancelBtn) |
| 698 | | btnSizer.Add((20,20),1) |
| 699 | | |
| 700 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 701 | | self.panel.SetSizer(mainSizer) |
| 702 | | self.panel.Fit() |
| 703 | | self.Fit() |
| 704 | | |
| 705 | | def GetSelection(self): |
| 706 | | useAtoms = [] |
| 707 | | useatCodes = [] |
| 708 | | for use,atom,code in zip(self.Use,self.Atoms,self.atCodes): |
| 709 | | if use: |
| 710 | | useAtoms.append(atom) |
| 711 | | useatCodes.append(code) |
| 712 | | return useAtoms,useatCodes |
| 713 | | |
| 714 | | def OnOk(self,event): |
| 715 | | parent = self.GetParent() |
| 716 | | parent.Raise() |
| 717 | | self.EndModal(wx.ID_OK) |
| 718 | | |
| 719 | | def OnCancel(self,event): |
| 720 | | parent = self.GetParent() |
| 721 | | parent.Raise() |
| 722 | | self.EndModal(wx.ID_CANCEL) |
| 723 | | |
| 724 | | |
| 725 | | ################################################################################ |
| 726 | | class RotationDialog(wx.Dialog): |
| 727 | | ''' Get Rotate & translate matrix & vector - currently not used |
| 728 | | needs rethinking - possible use to rotate a group of atoms about some |
| 729 | | vector/origin + translation |
| 730 | | |
| 731 | | ''' |
| 732 | | def __init__(self,parent): |
| 733 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'Atom group rotation/translation', |
| 734 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 735 | | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
| 736 | | self.Trans = np.eye(3) |
| 737 | | self.Vec = np.zeros(3) |
| 738 | | self.rotAngle = 0. |
| 739 | | self.rotVec = np.array([0.,0.,1.]) |
| 740 | | self.Expand = '' |
| 741 | | self.Draw() |
| 742 | | |
| 743 | | def Draw(self): |
| 744 | | |
| 745 | | def OnExpand(event): |
| 746 | | self.Expand = expand.GetValue() |
| 747 | | |
| 748 | | def OnRotAngle(event): |
| 749 | | event.Skip() |
| 750 | | self.rotAngle = float(rotangle.GetValue()) |
| 751 | | rotangle.SetValue('%5.3f'%(self.rotAngle)) |
| 752 | | Q = G2mth.AVdeg2Q(self.rotAngle,self.rotVec) |
| 753 | | self.Trans = G2mth.Q2Mat(Q) |
| 754 | | self.Draw() |
| 755 | | |
| 756 | | def OnRotVec(event): |
| 757 | | event.Skip() |
| 758 | | vals = rotvec.GetValue() |
| 759 | | vals = vals.split() |
| 760 | | self.rotVec = np.array([float(val) for val in vals]) |
| 761 | | rotvec.SetValue('%5.3f %5.3f %5.3f'%(self.rotVec[0],self.rotVec[1],self.rotVec[2])) |
| 762 | | Q = G2mth.AVdeg2Q(self.rotAngle,self.rotVec) |
| 763 | | self.Trans = G2mth.Q2Mat(Q) |
| 764 | | self.Draw() |
| 765 | | |
| 766 | | self.panel.Destroy() |
| 767 | | self.panel = wx.Panel(self) |
| 768 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 769 | | MatSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 770 | | transSizer = wx.BoxSizer(wx.VERTICAL) |
| 771 | | transSizer.Add(wx.StaticText(self.panel,label=" XYZ Transformation matrix && vector: "+ \ |
| 772 | | "\n B*M*A*(X-V)+V = X'\n A,B: Cartesian transformation matrices")) |
| 773 | | Trmat = wx.FlexGridSizer(3,5,0,0) |
| 774 | | for iy,line in enumerate(self.Trans): |
| 775 | | for ix,val in enumerate(line): |
| 776 | | item = G2G.ValidatedTxtCtrl(self.panel,self.Trans[iy],ix,nDig=(10,3),size=(65,25)) |
| 777 | | Trmat.Add(item) |
| 778 | | Trmat.Add((25,0),0) |
| 779 | | vec = G2G.ValidatedTxtCtrl(self.panel,self.Vec,iy,nDig=(10,3),size=(65,25)) |
| 780 | | Trmat.Add(vec) |
| 781 | | transSizer.Add(Trmat) |
| 782 | | MatSizer.Add((10,0),0) |
| 783 | | MatSizer.Add(transSizer) |
| 784 | | mainSizer.Add(MatSizer) |
| 785 | | rotationBox = wx.BoxSizer(wx.HORIZONTAL) |
| 786 | | rotationBox.Add(wx.StaticText(self.panel,label=' Rotation angle: '),0,WACV) |
| 787 | | rotangle = wx.TextCtrl(self.panel,value='%5.3f'%(self.rotAngle), |
| 788 | | size=(50,25),style=wx.TE_PROCESS_ENTER) |
| 789 | | rotangle.Bind(wx.EVT_TEXT_ENTER,OnRotAngle) |
| 790 | | rotangle.Bind(wx.EVT_KILL_FOCUS,OnRotAngle) |
| 791 | | rotationBox.Add(rotangle,0,WACV) |
| 792 | | rotationBox.Add(wx.StaticText(self.panel,label=' about vector: '),0,WACV) |
| 793 | | rotvec = wx.TextCtrl(self.panel,value='%5.3f %5.3f %5.3f'%(self.rotVec[0],self.rotVec[1],self.rotVec[2]), |
| 794 | | size=(100,25),style=wx.TE_PROCESS_ENTER) |
| 795 | | rotvec.Bind(wx.EVT_TEXT_ENTER,OnRotVec) |
| 796 | | rotvec.Bind(wx.EVT_KILL_FOCUS,OnRotVec) |
| 797 | | rotationBox.Add(rotvec,0,WACV) |
| 798 | | mainSizer.Add(rotationBox,0,WACV) |
| 799 | | expandChoice = ['','xy','xz','yz','xyz'] |
| 800 | | expandBox = wx.BoxSizer(wx.HORIZONTAL) |
| 801 | | expandBox.Add(wx.StaticText(self.panel,label=' Expand -1 to +1 on: '),0,WACV) |
| 802 | | expand = wx.ComboBox(self.panel,value=self.Expand,choices=expandChoice, |
| 803 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 804 | | expand.Bind(wx.EVT_COMBOBOX,OnExpand) |
| 805 | | expandBox.Add(expand,0,WACV) |
| 806 | | expandBox.Add(wx.StaticText(self.panel,label=' and find unique atoms '),0,WACV) |
| 807 | | mainSizer.Add(expandBox) |
| 808 | | |
| 809 | | OkBtn = wx.Button(self.panel,-1,"Ok") |
| 810 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 811 | | cancelBtn = wx.Button(self.panel,-1,"Cancel") |
| 812 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 813 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 814 | | btnSizer.Add((20,20),1) |
| 815 | | btnSizer.Add(OkBtn) |
| 816 | | btnSizer.Add((20,20),1) |
| 817 | | btnSizer.Add(cancelBtn) |
| 818 | | btnSizer.Add((20,20),1) |
| 819 | | |
| 820 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 821 | | self.panel.SetSizer(mainSizer) |
| 822 | | self.panel.Fit() |
| 823 | | self.Fit() |
| 824 | | |
| 825 | | def GetSelection(self): |
| 826 | | return self.Trans,self.Vec,self.Expand |
| 827 | | |
| 828 | | def OnOk(self,event): |
| 829 | | parent = self.GetParent() |
| 830 | | parent.Raise() |
| 831 | | self.EndModal(wx.ID_OK) |
| 832 | | |
| 833 | | def OnCancel(self,event): |
| 834 | | parent = self.GetParent() |
| 835 | | parent.Raise() |
| 836 | | self.EndModal(wx.ID_CANCEL) |
| 837 | | |
| 838 | | ################################################################################ |
| 839 | | class DIFFaXcontrols(wx.Dialog): |
| 840 | | ''' Solicit items needed to prepare DIFFaX control.dif file |
| 841 | | ''' |
| 842 | | def __init__(self,parent,ctrls,parms=None): |
| 843 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'DIFFaX controls', |
| 844 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 845 | | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
| 846 | | self.ctrls = ctrls |
| 847 | | self.calcType = 'powder pattern' |
| 848 | | self.plane = 'h0l' |
| 849 | | self.planeChoice = ['h0l','0kl','hhl','h-hl',] |
| 850 | | self.lmax = '2' |
| 851 | | self.lmaxChoice = [str(i+1) for i in range(6)] |
| 852 | | self.Parms = parms |
| 853 | | self.Parm = None |
| 854 | | if self.Parms != None: |
| 855 | | self.Parm = self.Parms[0] |
| 856 | | self.parmRange = [0.,1.] |
| 857 | | self.parmStep = 2 |
| 858 | | self.Inst = 'Gaussian' |
| 859 | | self.Draw() |
| 860 | | |
| 861 | | def Draw(self): |
| 862 | | |
| 863 | | def OnCalcType(event): |
| 864 | | self.calcType = calcType.GetValue() |
| 865 | | wx.CallAfter(self.Draw) |
| 866 | | |
| 867 | | def OnPlane(event): |
| 868 | | self.plane = plane.GetValue() |
| 869 | | |
| 870 | | def OnMaxL(event): |
| 871 | | self.lmax = lmax.GetValue() |
| 872 | | |
| 873 | | def OnParmSel(event): |
| 874 | | self.Parm = parmsel.GetValue() |
| 875 | | |
| 876 | | def OnNumStep(event): |
| 877 | | self.parmStep = int(numStep.GetValue()) |
| 878 | | |
| 879 | | def OnParmRange(event): |
| 880 | | event.Skip() |
| 881 | | vals = parmrange.GetValue().split() |
| 882 | | try: |
| 883 | | vals = [float(vals[0]),float(vals[1])] |
| 884 | | except ValueError: |
| 885 | | vals = self.parmRange |
| 886 | | parmrange.SetValue('%.3f %.3f'%(vals[0],vals[1])) |
| 887 | | self.parmRange = vals |
| 888 | | |
| 889 | | def OnInstSel(event): |
| 890 | | self.Inst = instsel.GetValue() |
| 891 | | |
| 892 | | self.panel.Destroy() |
| 893 | | self.panel = wx.Panel(self) |
| 894 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 895 | | mainSizer.Add(wx.StaticText(self.panel,label=' Controls for DIFFaX'),0,WACV) |
| 896 | | if self.Parms: |
| 897 | | mainSizer.Add(wx.StaticText(self.panel,label=' Sequential powder pattern simulation'),0,WACV) |
| 898 | | else: |
| 899 | | calcChoice = ['powder pattern','selected area'] |
| 900 | | calcSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 901 | | calcSizer.Add(wx.StaticText(self.panel,label=' Select calculation type: '),0,WACV) |
| 902 | | calcType = wx.ComboBox(self.panel,value=self.calcType,choices=calcChoice, |
| 903 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 904 | | calcType.Bind(wx.EVT_COMBOBOX,OnCalcType) |
| 905 | | calcSizer.Add(calcType,0,WACV) |
| 906 | | mainSizer.Add(calcSizer) |
| 907 | | if self.Parms: |
| 908 | | parmSel = wx.BoxSizer(wx.HORIZONTAL) |
| 909 | | parmSel.Add(wx.StaticText(self.panel,label=' Select parameter to vary: '),0,WACV) |
| 910 | | parmsel = wx.ComboBox(self.panel,value=self.Parm,choices=self.Parms, |
| 911 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 912 | | parmsel.Bind(wx.EVT_COMBOBOX,OnParmSel) |
| 913 | | parmSel.Add(parmsel,0,WACV) |
| 914 | | mainSizer.Add(parmSel) |
| 915 | | mainSizer.Add(wx.StaticText(self.panel,label=' Enter parameter range & no. steps: '),0,WACV) |
| 916 | | parmRange = wx.BoxSizer(wx.HORIZONTAL) |
| 917 | | numChoice = [str(i+1) for i in range(10)] |
| 918 | | parmrange = wx.TextCtrl(self.panel,value='%.3f %.3f'%(self.parmRange[0],self.parmRange[1]), |
| 919 | | style=wx.TE_PROCESS_ENTER) |
| 920 | | parmrange.Bind(wx.EVT_TEXT_ENTER,OnParmRange) |
| 921 | | parmrange.Bind(wx.EVT_KILL_FOCUS,OnParmRange) |
| 922 | | parmRange.Add(parmrange,0,WACV) |
| 923 | | numStep = wx.ComboBox(self.panel,value=str(self.parmStep),choices=numChoice, |
| 924 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 925 | | numStep.Bind(wx.EVT_COMBOBOX,OnNumStep) |
| 926 | | parmRange.Add(numStep,0,WACV) |
| 927 | | mainSizer.Add(parmRange) |
| 928 | | if 'selected' in self.calcType: |
| 929 | | planeSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 930 | | planeSizer.Add(wx.StaticText(self.panel,label=' Select plane: '),0,WACV) |
| 931 | | plane = wx.ComboBox(self.panel,value=self.plane,choices=self.planeChoice, |
| 932 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 933 | | plane.Bind(wx.EVT_COMBOBOX,OnPlane) |
| 934 | | planeSizer.Add(plane,0,WACV) |
| 935 | | planeSizer.Add(wx.StaticText(self.panel,label=' Max. l index: '),0,WACV) |
| 936 | | lmax = wx.ComboBox(self.panel,value=self.lmax,choices=self.lmaxChoice, |
| 937 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 938 | | lmax.Bind(wx.EVT_COMBOBOX,OnMaxL) |
| 939 | | planeSizer.Add(lmax,0,WACV) |
| 940 | | mainSizer.Add(planeSizer) |
| 941 | | else: |
| 942 | | instChoice = ['None','Mean Gaussian','Gaussian',] |
| 943 | | instSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 944 | | instSizer.Add(wx.StaticText(self.panel,label=' Select instrument broadening: '),0,WACV) |
| 945 | | instsel = wx.ComboBox(self.panel,value=self.Inst,choices=instChoice, |
| 946 | | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
| 947 | | instsel.Bind(wx.EVT_COMBOBOX,OnInstSel) |
| 948 | | instSizer.Add(instsel,0,WACV) |
| 949 | | mainSizer.Add(instSizer) |
| 950 | | OkBtn = wx.Button(self.panel,-1,"Ok") |
| 951 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 952 | | cancelBtn = wx.Button(self.panel,-1,"Cancel") |
| 953 | | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 954 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 955 | | btnSizer.Add((20,20),1) |
| 956 | | btnSizer.Add(OkBtn) |
| 957 | | btnSizer.Add((20,20),1) |
| 958 | | btnSizer.Add(cancelBtn) |
| 959 | | btnSizer.Add((20,20),1) |
| 960 | | |
| 961 | | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| 962 | | self.panel.SetSizer(mainSizer) |
| 963 | | self.panel.Fit() |
| 964 | | self.Fit() |
| 965 | | |
| 966 | | def GetSelection(self): |
| 967 | | if 'powder' in self.calcType: |
| 968 | | return 'PWDR',self.Inst,self.Parm,self.parmRange,self.parmStep |
| 969 | | elif 'selected' in self.calcType: |
| 970 | | return 'SADP',self.plane,self.lmax |
| 971 | | |
| 972 | | def OnOk(self,event): |
| 973 | | parent = self.GetParent() |
| 974 | | parent.Raise() |
| 975 | | self.EndModal(wx.ID_OK) |
| 976 | | |
| 977 | | def OnCancel(self,event): |
| 978 | | parent = self.GetParent() |
| 979 | | parent.Raise() |
| 980 | | self.EndModal(wx.ID_CANCEL) |
| 981 | | |
| 982 | | |
| 983 | | ################################################################################ |
| 1125 | | :param wx.Frame parent: reference to parent frame (or None) |
| 1126 | | :param dict Neigh: a dict of atom names with list of atom name, dist pairs for neighboring atoms |
| 1127 | | :param dict phase: a dict containing the phase as defined by |
| 1128 | | :ref:`Phase Tree Item <Phase_table>` |
| 1129 | | ''' |
| 1130 | | def __init__(self,parent,Neigh,phase): |
| 1131 | | wx.Dialog.__init__(self,parent,wx.ID_ANY,'H atom add', |
| 1132 | | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| 1133 | | self.panel = wxscroll.ScrolledPanel(self) #just a dummy - gets destroyed in Draw! |
| 1134 | | self.Neigh = Neigh |
| 1135 | | self.phase = phase |
| 1136 | | self.Hatoms = [] |
| 1137 | | self.Draw(self.Neigh,self.phase) |
| | 423 | def _Add_FileMenuItems(self, parent): |
| | 424 | item = parent.Append( |
| | 425 | help='Open a GSAS-II project file (*.gpx)', id=wx.ID_ANY, |
| | 426 | kind=wx.ITEM_NORMAL,text='&Open project...') |
| | 427 | self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId()) |
| | 428 | item = parent.Append( |
| | 429 | help='Save project under current name', id=wx.ID_ANY, |
| | 430 | kind=wx.ITEM_NORMAL,text='&Save project') |
| | 431 | self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId()) |
| | 432 | item = parent.Append( |
| | 433 | help='Save current project to new file', id=wx.ID_ANY, |
| | 434 | kind=wx.ITEM_NORMAL,text='Save project as...') |
| | 435 | self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId()) |
| | 436 | item = parent.Append( |
| | 437 | help='Create empty new project, saving current is optional', id=wx.ID_ANY, |
| | 438 | kind=wx.ITEM_NORMAL,text='&New project') |
| | 439 | self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId()) |
| | 440 | item = parent.Append(wx.ID_PREFERENCES, text = "&Preferences") |
| | 441 | self.Bind(wx.EVT_MENU, self.OnPreferences, item) |
| | 442 | if GSASIIpath.GetConfigValue('debug'): |
| | 443 | def OnIPython(event): |
| | 444 | GSASIIpath.IPyBreak() |
| | 445 | item = parent.Append(wx.ID_ANY, text = "IPython Console") |
| | 446 | self.Bind(wx.EVT_MENU, OnIPython, item) |
| | 447 | item = parent.Append( |
| | 448 | help='Exit from GSAS-II', id=wx.ID_ANY, |
| | 449 | kind=wx.ITEM_NORMAL,text='&Exit') |
| | 450 | self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId()) |
| | 451 | |
| | 452 | def _Add_DataMenuItems(self,parent): |
| | 453 | # item = parent.Append( |
| | 454 | # help='',id=wx.ID_ANY, |
| | 455 | # kind=wx.ITEM_NORMAL, |
| | 456 | # text='Read image data...') |
| | 457 | # self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId()) |
| | 458 | item = parent.Append( |
| | 459 | help='',id=wx.ID_ANY, |
| | 460 | kind=wx.ITEM_NORMAL, |
| | 461 | text='Read Powder Pattern Peaks...') |
| | 462 | self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId()) |
| | 463 | item = parent.Append( |
| | 464 | help='',id=wx.ID_ANY, |
| | 465 | kind=wx.ITEM_NORMAL, |
| | 466 | text='Sum powder data') |
| | 467 | self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId()) |
| | 468 | item = parent.Append( |
| | 469 | help='',id=wx.ID_ANY, |
| | 470 | kind=wx.ITEM_NORMAL, |
| | 471 | text='Sum image data') |
| | 472 | self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId()) |
| | 473 | item = parent.Append( |
| | 474 | help='',id=wx.ID_ANY, |
| | 475 | kind=wx.ITEM_NORMAL, |
| | 476 | text='Add new phase') |
| | 477 | self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId()) |
| | 478 | item = parent.Append( |
| | 479 | help='',id=wx.ID_ANY, |
| | 480 | kind=wx.ITEM_NORMAL, |
| | 481 | text='Delete phase') |
| | 482 | self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId()) |
| | 483 | item = parent.Append( |
| | 484 | help='Rename the selected data tree item (PWDR, HKLF or IMG)',id=wx.ID_ANY, |
| | 485 | kind=wx.ITEM_NORMAL, |
| | 486 | text='Rename tree item') |
| | 487 | self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId()) |
| | 488 | item = parent.Append( |
| | 489 | help='Delete selected data items from data tree',id=wx.ID_ANY, |
| | 490 | kind=wx.ITEM_NORMAL, |
| | 491 | text='Delete tree items') |
| | 492 | self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId()) |
| | 493 | expandmenu = wx.Menu() |
| | 494 | item = parent.AppendMenu( |
| | 495 | wx.ID_ANY, 'Expand tree items', expandmenu, |
| | 496 | help='Expand items of type in GSAS-II data tree') |
| | 497 | for s in 'all','IMG','PWDR','PDF','HKLF','SASD','REFD': |
| | 498 | if s == 'all': |
| | 499 | help = 'Expand all items in GSAS-II data tree' |
| | 500 | else: |
| | 501 | help = 'Expand '+s+' type items in GSAS-II data tree' |
| | 502 | item = expandmenu.Append(wx.ID_ANY,kind=wx.ITEM_NORMAL,text=s,help=help) |
| | 503 | self.Bind(wx.EVT_MENU,self.ExpandAll,id=item.GetId()) |
| | 504 | movemenu = wx.Menu() |
| | 505 | item = parent.AppendMenu( |
| | 506 | wx.ID_ANY, 'Move tree items', movemenu, |
| | 507 | help='Move items of type items to end of GSAS-II data tree') |
| | 508 | for s in 'IMG','PWDR','PDF','HKLF','SASD','REFD','Phase': |
| | 509 | help = 'Move '+s+' type items to end of GSAS-II data tree' |
| | 510 | item = movemenu.Append(wx.ID_ANY,kind=wx.ITEM_NORMAL,text=s,help=help) |
| | 511 | self.Bind(wx.EVT_MENU,self.MoveTreeItems,id=item.GetId()) |
| | 512 | |
| | 513 | def _Add_CalculateMenuItems(self,parent): |
| | 514 | item = parent.Append(help='Create PDF tree entries for selected powder patterns', |
| | 515 | id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Setup PDFs') |
| | 516 | self.MakePDF.append(item) |
| | 517 | self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId()) |
| | 518 | |
| | 519 | item = parent.Append(help='View least squares parameters', |
| | 520 | id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms') |
| | 521 | self.Bind(wx.EVT_MENU, self.OnShowLSParms, id=item.GetId()) |
| | 522 | |
| | 523 | item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL, |
| | 524 | text='&Refine') |
| | 525 | if len(self.Refine): # extend state for new menus to match main (on mac) |
| | 526 | state = self.Refine[0].IsEnabled() |
| | 527 | else: |
| | 528 | state = False |
| | 529 | item.Enable(state) |
| | 530 | self.Refine.append(item) |
| | 531 | self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId()) |
| | 532 | |
| | 533 | item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL, |
| | 534 | text='Sequential refine') |
| | 535 | self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId()) |
| | 536 | if len(self.SeqRefine): # extend state for new menus to match main (on mac) |
| | 537 | state = self.SeqRefine[0].IsEnabled() |
| | 538 | else: |
| | 539 | state = False |
| | 540 | item.Enable(state) |
| | 541 | self.SeqRefine.append(item) # save menu obj for use in self.EnableSeqRefineMenu |
| | 542 | # if GSASIIpath.GetConfigValue('debug'): # allow exceptions for debugging |
| | 543 | # item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL, |
| | 544 | # text='tree test') |
| | 545 | # self.Bind(wx.EVT_MENU, self.TreeTest, id=item.GetId()) |
| | 546 | |
| | 547 | def _init_Imports(self): |
| | 548 | '''import all the G2phase*.py & G2sfact*.py & G2pwd*.py files that |
| | 549 | are found in the path |
| | 550 | ''' |
| | 551 | |
| | 552 | self.ImportPhaseReaderlist = [] |
| | 553 | self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase') |
| | 554 | self.ImportSfactReaderlist = [] |
| | 555 | self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor') |
| | 556 | self.ImportPowderReaderlist = [] |
| | 557 | self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data') |
| | 558 | self.ImportSmallAngleReaderlist = [] |
| | 559 | self._init_Import_routines('sad',self.ImportSmallAngleReaderlist,'SmallAngle_Data') |
| | 560 | self.ImportReflectometryReaderlist = [] |
| | 561 | self._init_Import_routines('rfd',self.ImportReflectometryReaderlist,'Reflectometry_Data') |
| | 562 | self.ImportPDFReaderlist = [] |
| | 563 | self._init_Import_routines('pdf',self.ImportPDFReaderlist,'PDF_Data') |
| | 564 | self.ImportImageReaderlist = [] |
| | 565 | self._init_Import_routines('img',self.ImportImageReaderlist,'Images') |
| | 566 | self.ImportMenuId = {} |
| | 567 | |
| | 568 | def _init_Import_routines(self,prefix,readerlist,errprefix): |
| | 569 | '''import all the import readers matching the prefix |
| | 570 | ''' |
| | 571 | #path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file |
| | 572 | #pathlist = sys.path[:] |
| | 573 | #if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2) |
| | 574 | #path2GSAS2 = os.path.join( |
| | 575 | # os.path.dirname(os.path.realpath(__file__)), # location of this file |
| | 576 | # 'imports') |
| | 577 | pathlist = sys.path[:] |
| | 578 | #if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2) |
| | 579 | if '.' not in pathlist: pathlist.append('.') # insert the directory where G2 is started |
| | 580 | |
| | 581 | filelist = [] |
| | 582 | for path in pathlist: |
| | 583 | for filename in glob.iglob(os.path.join( |
| | 584 | path, |
| | 585 | "G2"+prefix+"*.py")): |
| | 586 | filelist.append(filename) |
| | 587 | #print 'debug: found',filename |
| | 588 | filelist = sorted(list(set(filelist))) # remove duplicates |
| | 589 | for filename in filelist: |
| | 590 | path,rootname = os.path.split(filename) |
| | 591 | pkg = os.path.splitext(rootname)[0] |
| | 592 | try: |
| | 593 | fp = None |
| | 594 | fp, fppath,desc = imp.find_module(pkg,[path,]) |
| | 595 | pkg = imp.load_module(pkg,fp,fppath,desc) |
| | 596 | for clss in inspect.getmembers(pkg): # find classes defined in package |
| | 597 | if clss[0].startswith('_'): continue |
| | 598 | if inspect.isclass(clss[1]): |
| | 599 | # check if we have the required methods |
| | 600 | for m in 'Reader','ExtensionValidator','ContentsValidator': |
| | 601 | if not hasattr(clss[1],m): break |
| | 602 | if not callable(getattr(clss[1],m)): break |
| | 603 | else: |
| | 604 | reader = clss[1]() # create an import instance |
| | 605 | if reader.UseReader: |
| | 606 | readerlist.append(reader) |
| | 607 | except AttributeError: |
| | 608 | print 'Import_'+errprefix+': Attribute Error '+ filename |
| | 609 | #except ImportError: |
| | 610 | # print 'Import_'+errprefix+': Error importing file '+ filename |
| | 611 | except Exception,errmsg: |
| | 612 | print('\nImport_'+errprefix+': Error importing file '+ filename) |
| | 613 | print(u'Error message: {}\n'.format(errmsg)) |
| | 614 | if fp: fp.close() |
| | 615 | |
| | 616 | def EnableSeqRefineMenu(self): |
| | 617 | '''Enable or disable the sequential refinement menu items based on the |
| | 618 | contents of the Controls 'Seq Data' item (if present) |
| | 619 | ''' |
| | 620 | controls = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,self.root, 'Controls')) |
| | 621 | if controls.get('Seq Data'): |
| | 622 | for i in self.SeqRefine: i.Enable(True) |
| | 623 | else: |
| | 624 | for i in self.SeqRefine: i.Enable(False) |
| | 625 | |
| | 626 | def PreviewFile(self,filename,fp): |
| | 627 | 'confirm we have the right file' |
| | 628 | rdmsg = 'File '+ filename +' begins:\n\n' |
| | 629 | try: |
| | 630 | rdmsg += fp.read(80) |
| | 631 | rdmsg += '\n\nDo you want to read this file?' |
| | 632 | except UnicodeDecodeError: |
| | 633 | rdmsg = None |
| | 634 | if rdmsg is None or not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII |
| | 635 | rdmsg = 'File '+ filename +' is a binary file. Do you want to read this file?' |
| | 636 | # it would be better to use something that |
| | 637 | # would resize better, but this will do for now |
| | 638 | dlg = wx.MessageDialog( |
| | 639 | self, rdmsg, |
| | 640 | 'Is this the file you want?', |
| | 641 | wx.YES_NO | wx.ICON_QUESTION, |
| | 642 | ) |
| | 643 | dlg.SetSize((700,300)) # does not resize on Mac |
| | 644 | result = wx.ID_NO |
| | 645 | try: |
| | 646 | result = dlg.ShowModal() |
| | 647 | finally: |
| | 648 | dlg.Destroy() |
| | 649 | if result == wx.ID_NO: return True |
| | 650 | return False |
| | 651 | |
| | 652 | def OnImportGeneric(self,reader,readerlist,label,multiple=False, |
| | 653 | usedRanIdList=[],Preview=True,load2Tree=False): |
| | 654 | '''Used for all imports, including Phases, datasets, images... |
| | 655 | |
| | 656 | Called from :meth:`GSASII.OnImportPhase`, :meth:`GSASII.OnImportImage`, |
| | 657 | :meth:`GSASII.OnImportSfact`, :meth:`GSASII.OnImportPowder`, |
| | 658 | :meth:`GSASII.OnImportSmallAngle` and :meth:'GSASII.OnImportReflectometry` |
| | 659 | |
| | 660 | Uses reader_objects subclassed from :class:`GSASIIobj.ImportPhase`, |
| | 661 | :class:`GSASIIobj.ImportStructFactor`, |
| | 662 | :class:`GSASIIobj.ImportPowderData`, |
| | 663 | :class:`GSASIIobj.ImportSmallAngleData` |
| | 664 | :class:`GSASIIobj.ImportReflectometryData` or |
| | 665 | :class:`GSASIIobj.ImportImage`. |
| | 666 | If a specific reader is specified, only that method will be called, |
| | 667 | but if no reader is specified, every one that is potentially |
| | 668 | compatible (by file extension) will be tried on the file(s) |
| | 669 | selected in the Open File dialog. |
| | 670 | |
| | 671 | :param reader_object reader: This will be a reference to |
| | 672 | a particular object to be used to read a file or None, |
| | 673 | if every appropriate reader should be used. |
| | 674 | |
| | 675 | :param list readerlist: a list of reader objects appropriate for |
| | 676 | the current read attempt. At present, this will be either |
| | 677 | self.ImportPhaseReaderlist, self.ImportSfactReaderlist |
| | 678 | self.ImportPowderReaderlist or self.ImportImageReaderlist |
| | 679 | (defined in _init_Imports from the files found in the path), |
| | 680 | but in theory this list could be tailored. |
| | 681 | Used only when reader is None. |
| | 682 | |
| | 683 | :param str label: string to place on the open file dialog: |
| | 684 | Open `label` input file |
| | 685 | |
| | 686 | :param bool multiple: True if multiple files can be selected |
| | 687 | in the file dialog. False is default. At present True is used |
| | 688 | only for reading of powder data. |
| | 689 | |
| | 690 | :param list usedRanIdList: an optional list of random Ids that |
| | 691 | have been used and should not be reused |
| | 692 | |
| | 693 | :param bool Preview: indicates if a preview of the file should |
| | 694 | be shown. Default is True, but set to False for image files |
| | 695 | which are all binary. |
| | 696 | |
| | 697 | :param bool load2Tree: indicates if the file should be loaded |
| | 698 | into the data tree immediately (used for images only). True |
| | 699 | only when called from :meth:`OnImportImage`; causes return |
| | 700 | value to change to a list of True values rather than |
| | 701 | reader objects. |
| | 702 | |
| | 703 | :returns: a list of reader objects (rd_list) that were able |
| | 704 | to read the specified file(s). This list may be empty. |
| | 705 | ''' |
| | 706 | self.lastimport = '' |
| | 707 | self.zipfile = None |
| | 708 | singlereader = True |
| | 709 | if reader is None: |
| | 710 | singlereader = False |
| | 711 | multiple = False |
| | 712 | #print "use all formats" |
| | 713 | choices = "any file (*.*)|*.*" |
| | 714 | choices += "|zip archive (.zip)|*.zip" |
| | 715 | extdict = {} |
| | 716 | # compile a list of allowed extensions |
| | 717 | for rd in readerlist: |
| | 718 | fmt = rd.formatName |
| | 719 | for extn in rd.extensionlist: |
| | 720 | if not extdict.get(extn): extdict[extn] = [] |
| | 721 | extdict[extn] += [fmt,] |
| | 722 | for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())): |
| | 723 | fmt = '' |
| | 724 | for f in extdict[extn]: |
| | 725 | if fmt != "": fmt += ', ' |
| | 726 | fmt += f |
| | 727 | choices += "|" + fmt + " file (*" + extn + ")|*" + extn |
| | 728 | else: |
| | 729 | readerlist = [reader,] |
| | 730 | # compile a list of allowed extensions |
| | 731 | choices = reader.formatName + " file (" |
| | 732 | w = "" |
| | 733 | for extn in reader.extensionlist: |
| | 734 | if w != "": w += ";" |
| | 735 | w += "*" + extn |
| | 736 | choices += w + ")|" + w |
| | 737 | choices += "|zip archive (.zip)|*.zip" |
| | 738 | if not reader.strictExtension: |
| | 739 | choices += "|any file (*.*)|*.*" |
| | 740 | # get the file(s) |
| | 741 | if multiple: |
| | 742 | mode = wx.OPEN|wx.MULTIPLE |
| | 743 | else: |
| | 744 | mode = wx.OPEN |
| | 745 | filelist = G2G.GetImportFile(self,message="Choose "+label+" input file", |
| | 746 | defaultFile="",wildcard=choices,style=mode) |
| | 747 | rd_list = [] |
| | 748 | filelist1 = [] |
| | 749 | for filename in filelist: |
| | 750 | # is this a zip file? |
| | 751 | if os.path.splitext(filename)[1].lower() == '.zip': |
| | 752 | extractedfiles = G2IO.ExtractFileFromZip( |
| | 753 | filename,parent=self, |
| | 754 | multipleselect=True) |
| | 755 | if extractedfiles is None: continue # error or Cancel |
| | 756 | if extractedfiles != filename: |
| | 757 | self.zipfile = filename # save zip name |
| | 758 | filelist1 += extractedfiles |
| | 759 | continue |
| | 760 | filelist1.append(filename) |
| | 761 | filelist = filelist1 |
| | 762 | Start = True #1st time read - clear selections below |
| | 763 | for filename in filelist: |
| | 764 | # is this a zip file? |
| | 765 | if os.path.splitext(filename)[1].lower() == '.zip': |
| | 766 | extractedfile = G2IO.ExtractFileFromZip(filename,parent=self) |
| | 767 | if extractedfile is None: continue # error or Cancel |
| | 768 | if extractedfile != filename: |
| | 769 | filename,self.zipfile = extractedfile,filename # now use the file that was created |
| | 770 | # determine which formats are compatible with this file |
| | 771 | primaryReaders = [] |
| | 772 | secondaryReaders = [] |
| | 773 | for rd in readerlist: |
| | 774 | flag = rd.ExtensionValidator(filename) |
| | 775 | if flag is None: |
| | 776 | secondaryReaders.append(rd) |
| | 777 | elif flag: |
| | 778 | primaryReaders.append(rd) |
| | 779 | if len(secondaryReaders) + len(primaryReaders) == 0 and reader: |
| | 780 | self.ErrorDialog('Not supported','The selected reader cannot read file '+filename) |
| | 781 | return [] |
| | 782 | elif len(secondaryReaders) + len(primaryReaders) == 0: |
| | 783 | self.ErrorDialog('No Format','No matching format for file '+filename) |
| | 784 | return [] |
| | 785 | |
| | 786 | fp = None |
| | 787 | msg = '' |
| | 788 | fp = open(filename,'Ur') |
| | 789 | if len(filelist) == 1 and Preview: |
| | 790 | if self.PreviewFile(filename,fp): return [] |
| | 791 | self.lastimport = filename # this is probably not what I want to do -- it saves only the |
| | 792 | # last name in a series. See rd.readfilename for a better name. |
| | 793 | |
| | 794 | # try the file first with Readers that specify the |
| | 795 | # file's extension and later with ones that merely allow it |
| | 796 | errorReport = '' |
| | 797 | for rd in primaryReaders+secondaryReaders: |
| | 798 | if Start: #clear old bank selections to allow new ones to be selected by user |
| | 799 | rd.selections = [] |
| | 800 | rd.dnames = [] |
| | 801 | rd.ReInitialize() # purge anything from a previous read |
| | 802 | fp.seek(0) # rewind |
| | 803 | rd.errors = "" # clear out any old errors |
| | 804 | if not rd.ContentsValidator(fp): # rejected on cursory check |
| | 805 | errorReport += "\n "+rd.formatName + ' validator error' |
| | 806 | if rd.errors: |
| | 807 | errorReport += ': '+rd.errors |
| | 808 | continue |
| | 809 | if len(rd.selections)>1 and Start: |
| | 810 | dlg = G2G.G2MultiChoiceDialog(self,'Dataset Selector','Select data to read from the list below',rd.dnames) |
| | 811 | if dlg.ShowModal() == wx.ID_OK: |
| | 812 | rd.selections = dlg.GetSelections() |
| | 813 | Start = False |
| | 814 | dlg.Destroy() |
| | 815 | repeat = True |
| | 816 | rdbuffer = {} # create temporary storage for file reader |
| | 817 | block = 0 |
| | 818 | fp.seek(0) # rewind |
| | 819 | while repeat: # loop if the reader asks for another pass on the file |
| | 820 | block += 1 |
| | 821 | repeat = False |
| | 822 | rd.objname = os.path.basename(filename) |
| | 823 | flag = False |
| | 824 | if GSASIIpath.GetConfigValue('debug'): # allow exceptions for debugging |
| | 825 | flag = rd.Reader(filename,fp,self,buffer=rdbuffer,blocknum=block, |
| | 826 | usedRanIdList=usedRanIdList,) |
| | 827 | else: |
| | 828 | try: |
| | 829 | flag = rd.Reader(filename,fp,self,buffer=rdbuffer, |
| | 830 | blocknum=block,usedRanIdList=usedRanIdList,) |
| | 831 | except rd.ImportException as detail: |
| | 832 | rd.errors += "\n Read exception: "+str(detail) |
| | 833 | except Exception as detail: |
| | 834 | import traceback |
| | 835 | rd.errors += "\n Unhandled read exception: "+str(detail) |
| | 836 | rd.errors += "\n Traceback info:\n"+str(traceback.format_exc()) |
| | 837 | if flag: # this read succeeded |
| | 838 | if rd.SciPy: #was default read by scipy; needs 1 time fixes |
| | 839 | G2IO.EditImageParms(self,rd.Data,rd.Comments,rd.Image,filename) |
| | 840 | rd.SciPy = False |
| | 841 | rd.readfilename = filename |
| | 842 | if load2Tree: #images only |
| | 843 | if rd.repeatcount == 1 and not rd.repeat: # skip image number if only one in set |
| | 844 | rd.Data['ImageTag'] = None |
| | 845 | else: |
| | 846 | rd.Data['ImageTag'] = rd.repeatcount |
| | 847 | rd.Data['formatName'] = rd.formatName |
| | 848 | if rd.sumfile: |
| | 849 | rd.readfilename = rd.sumfile |
| | 850 | G2IO.LoadImage2Tree(rd.readfilename,self,rd.Comments,rd.Data,rd.Npix,rd.Image) |
| | 851 | rd_list.append(True) # save a stub the result before it is written over |
| | 852 | del rd.Image |
| | 853 | else: |
| | 854 | rd_list.append(copy.deepcopy(rd)) # save the result before it is written over |
| | 855 | if rd.repeat: |
| | 856 | repeat = True |
| | 857 | continue |
| | 858 | errorReport += '\n'+rd.formatName + ' read error' |
| | 859 | if rd.errors: |
| | 860 | errorReport += ': '+rd.errors |
| | 861 | if rd_list: # read succeeded, was there a warning or any errors? |
| | 862 | if rd.warnings: |
| | 863 | self.ErrorDialog('Read Warning','The '+ rd.formatName+ |
| | 864 | ' reader reported a warning message:\n\n'+rd.warnings) |
| | 865 | break # success in reading, try no further |
| | 866 | else: |
| | 867 | if singlereader: |
| | 868 | print('The '+ rd.formatName+' reader was not able to read file '+filename+msg) |
| | 869 | try: |
| | 870 | print('\n\nError message(s):\n\t'+errorReport) |
| | 871 | except: |
| | 872 | pass |
| | 873 | self.ErrorDialog('Read Error','The '+ rd.formatName+ |
| | 874 | ' reader was not able to read file '+filename+msg) |
| | 875 | else: |
| | 876 | print('No reader was able to read file '+filename+msg) |
| | 877 | try: |
| | 878 | print('\n\nError message(s):\n\t'+errorReport) |
| | 879 | except: |
| | 880 | pass |
| | 881 | self.ErrorDialog('Read Error','No reader was able to read file '+filename+msg) |
| | 882 | if fp: fp.close() |
| | 883 | return rd_list |
| | 884 | |
| | 885 | def _Add_ImportMenu_Phase(self,parent): |
| | 886 | '''configure the Import Phase menus accord to the readers found in _init_Imports |
| | 887 | ''' |
| | 888 | submenu = wx.Menu() |
| | 889 | item = parent.AppendMenu(wx.ID_ANY, 'Phase', |
| | 890 | submenu, help='Import phase data') |
| | 891 | for reader in self.ImportPhaseReaderlist: |
| | 892 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 893 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 894 | self.ImportMenuId[item.GetId()] = reader |
| | 895 | self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId()) |
| | 896 | item = submenu.Append(wx.ID_ANY,help='Import phase data, use file to try to determine format', |
| | 897 | kind=wx.ITEM_NORMAL,text='guess format from file') |
| | 898 | self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId()) |
| | 899 | |
| | 900 | def OnImportPhase(self,event): |
| | 901 | '''Called in response to an Import/Phase/... menu item |
| | 902 | to read phase information. |
| | 903 | dict self.ImportMenuId is used to look up the specific |
| | 904 | reader item associated with the menu item, which will be |
| | 905 | None for the last menu item, which is the "guess" option |
| | 906 | where all appropriate formats will be tried. |
| | 907 | ''' |
| | 908 | # look up which format was requested |
| | 909 | reqrdr = self.ImportMenuId.get(event.GetId()) |
| | 910 | |
| | 911 | # make a list of phase names, ranId's and the histograms used in those phases |
| | 912 | phaseRIdList,usedHistograms = self.GetPhaseInfofromTree() |
| | 913 | phaseNameList = usedHistograms.keys() # phase names in use |
| | 914 | usedHKLFhists = [] # used single-crystal histograms |
| | 915 | for p in usedHistograms: |
| | 916 | for h in usedHistograms[p]: |
| | 917 | if h.startswith('HKLF ') and h not in usedHKLFhists: |
| | 918 | usedHKLFhists.append(h) |
| | 919 | |
| | 920 | |
| | 921 | rdlist = self.OnImportGeneric(reqrdr,self.ImportPhaseReaderlist, |
| | 922 | 'phase',usedRanIdList=phaseRIdList) |
| | 923 | if len(rdlist) == 0: return |
| | 924 | # for now rdlist is only expected to have one element |
| | 925 | # but below will allow multiple phases to be imported |
| | 926 | # if ever the import routines ever implement multiple phase reads. |
| | 927 | self.CheckNotebook() |
| | 928 | newPhaseList = [] |
| | 929 | for rd in rdlist: |
| | 930 | PhaseName = '' |
| | 931 | dlg = wx.TextEntryDialog(self, 'Enter the name for the new phase', |
| | 932 | 'Edit phase name', rd.Phase['General']['Name'],style=wx.OK) |
| | 933 | while PhaseName == '': |
| | 934 | dlg.CenterOnParent() |
| | 935 | if dlg.ShowModal() == wx.ID_OK: |
| | 936 | PhaseName = dlg.GetValue().strip() |
| | 937 | else: |
| | 938 | dlg.Destroy() |
| | 939 | return |
| | 940 | dlg.Destroy() |
| | 941 | # make new phase names unique |
| | 942 | rd.Phase['General']['Name'] = G2obj.MakeUniqueLabel(PhaseName,phaseNameList) |
| | 943 | PhaseName = rd.Phase['General']['Name'][:] |
| | 944 | newPhaseList.append(PhaseName) |
| | 945 | print(u'Read phase {} from file {}'.format(PhaseName,self.lastimport)) |
| | 946 | if not GetPatternTreeItemId(self,self.root,'Phases'): |
| | 947 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
| | 948 | else: |
| | 949 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 950 | psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
| | 951 | self.PatternTree.SetItemPyData(psub,rd.Phase) |
| | 952 | self.PatternTree.Expand(self.root) # make sure phases are seen |
| | 953 | self.PatternTree.Expand(sub) |
| | 954 | self.PatternTree.Expand(psub) |
| | 955 | wx.CallAfter(SelectDataTreeItem,self,psub) #bring up new phase General tab |
| | 956 | |
| | 957 | if rd.Constraints: |
| | 958 | sub = GetPatternTreeItemId(self,self.root,'Constraints') # was created in CheckNotebook if needed |
| | 959 | Constraints = self.PatternTree.GetItemPyData(sub) |
| | 960 | # TODO: make sure that NEWVAR names are unique here? |
| | 961 | for i in rd.Constraints: |
| | 962 | if type(i) is dict: |
| | 963 | #for j in i: print j,' --> ',i[j] |
| | 964 | if '_Explain' not in Constraints: Constraints['_Explain'] = {} |
| | 965 | Constraints['_Explain'].update(i) |
| | 966 | continue |
| | 967 | Constraints['Phase'].append(i) |
| | 968 | if not newPhaseList: return # somehow, no new phases |
| | 969 | # get a list of existing histograms |
| | 970 | PWDRlist = [] |
| | 971 | HKLFlist = [] |
| | 972 | if self.PatternTree.GetCount(): |
| | 973 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 974 | while item: |
| | 975 | name = self.PatternTree.GetItemText(item) |
| | 976 | if name.startswith('PWDR ') and name not in PWDRlist: |
| | 977 | PWDRlist.append(name) |
| | 978 | if name.startswith('HKLF ') and name not in HKLFlist: |
| | 979 | HKLFlist.append(name) |
| | 980 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 981 | TextList = PWDRlist + HKLFlist |
| | 982 | if not TextList: |
| | 983 | return #no histograms |
| | 984 | header = 'Select histogram(s) to add to new phase(s):' |
| | 985 | for phaseName in newPhaseList: |
| | 986 | header += '\n '+phaseName |
| | 987 | |
| | 988 | notOK = True |
| | 989 | while notOK: |
| | 990 | result = G2G.ItemSelector(TextList,self,header,header='Add histogram(s)',multiple=True) |
| | 991 | if not result: return |
| | 992 | # check that selected single crystal histograms are not already in use! |
| | 993 | used = [TextList[i] for i in result if TextList[i] in usedHKLFhists] |
| | 994 | #for i in result: |
| | 995 | # if TextList[i] in usedHKLFhists: used.append(TextList[i]) |
| | 996 | if used: |
| | 997 | msg = 'The following single crystal histogram(s) are already in use' |
| | 998 | for i in used: |
| | 999 | msg += '\n '+str(i) |
| | 1000 | msg += '\nAre you sure you want to add them to this phase? ' |
| | 1001 | msg += 'Associating a single crystal dataset to >1 histogram is usually an error, ' |
| | 1002 | msg += 'so No is suggested here.' |
| | 1003 | if self.ErrorDialog('Likely error',msg,self,wtype=wx.YES_NO) == wx.ID_YES: notOK = False |
| | 1004 | else: |
| | 1005 | notOK = False |
| | 1006 | # connect new phases to histograms |
| | 1007 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 1008 | if not sub: |
| | 1009 | raise Exception('ERROR -- why are there no phases here?') |
| | 1010 | wx.BeginBusyCursor() |
| | 1011 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 1012 | while item: # loop over (new) phases |
| | 1013 | phaseName = self.PatternTree.GetItemText(item) |
| | 1014 | data = self.PatternTree.GetItemPyData(item) |
| | 1015 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 1016 | if phaseName not in newPhaseList: continue |
| | 1017 | generalData = data['General'] |
| | 1018 | SGData = generalData['SGData'] |
| | 1019 | Super = generalData.get('Super',0) |
| | 1020 | SuperVec = [] |
| | 1021 | if Super: |
| | 1022 | SuperVec = np.array(generalData['SuperVec'][0]) |
| | 1023 | UseList = data['Histograms'] |
| | 1024 | NShkl = len(G2spc.MustrainNames(SGData)) |
| | 1025 | NDij = len(G2spc.HStrainNames(SGData)) |
| | 1026 | for i in result: |
| | 1027 | histoName = TextList[i] |
| | 1028 | if histoName in HKLFlist: |
| | 1029 | #redo UpdateHKLFdata(histoName) here: |
| | 1030 | Id = GetPatternTreeItemId(self,self.root,histoName) |
| | 1031 | refDict,reflData = self.PatternTree.GetItemPyData(Id) |
| | 1032 | G,g = G2lat.cell2Gmat(generalData['Cell'][1:7]) |
| | 1033 | Super = reflData.get('Super',0) |
| | 1034 | for iref,ref in enumerate(reflData['RefList']): |
| | 1035 | hkl = ref[:3] |
| | 1036 | if Super: |
| | 1037 | H = list(hkl+SuperVec*ref[3]) |
| | 1038 | else: |
| | 1039 | H = hkl |
| | 1040 | ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G)) |
| | 1041 | iabsnt = G2spc.GenHKLf(H,SGData)[0] |
| | 1042 | if iabsnt: #flag space gp. absences |
| | 1043 | if Super: |
| | 1044 | if not ref[2+Super]: |
| | 1045 | ref[3+Super] = 0 |
| | 1046 | else: |
| | 1047 | ref[3+Super] = 1 #twin id |
| | 1048 | else: |
| | 1049 | ref[3] = 0 |
| | 1050 | UseList[histoName] = SetDefaultDData(reflData['Type'],histoName) |
| | 1051 | elif histoName in PWDRlist: |
| | 1052 | Id = GetPatternTreeItemId(self,self.root,histoName) |
| | 1053 | refList = self.PatternTree.GetItemPyData( |
| | 1054 | GetPatternTreeItemId(self,Id,'Reflection Lists')) |
| | 1055 | refList[generalData['Name']] = {} |
| | 1056 | UseList[histoName] = SetDefaultDData('PWDR',histoName,NShkl=NShkl,NDij=NDij) |
| | 1057 | else: |
| | 1058 | raise Exception('Unexpected histogram '+histoName) |
| | 1059 | wx.EndBusyCursor() |
| | 1060 | self.EnableRefineCommand() |
| | 1061 | |
| | 1062 | return # success |
| | 1063 | |
| | 1064 | def _Add_ImportMenu_Image(self,parent): |
| | 1065 | '''configure the Import Image menus accord to the readers found in _init_Imports |
| | 1066 | ''' |
| | 1067 | submenu = wx.Menu() |
| | 1068 | item = parent.AppendMenu(wx.ID_ANY, 'Image', |
| | 1069 | submenu, help='Import image file') |
| | 1070 | for reader in self.ImportImageReaderlist: |
| | 1071 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 1072 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 1073 | self.ImportMenuId[item.GetId()] = reader |
| | 1074 | self.Bind(wx.EVT_MENU, self.OnImportImage, id=item.GetId()) |
| | 1075 | item = submenu.Append(wx.ID_ANY,help='Import image data, use file to try to determine format', |
| | 1076 | kind=wx.ITEM_NORMAL,text='guess format from file') |
| | 1077 | self.Bind(wx.EVT_MENU, self.OnImportImage, id=item.GetId()) |
| | 1078 | |
| | 1079 | def OnImportImage(self,event): |
| | 1080 | '''Called in response to an Import/Image/... menu item |
| | 1081 | to read an image from a file. Like all the other imports, |
| | 1082 | dict self.ImportMenuId is used to look up the specific |
| | 1083 | reader item associated with the menu item, which will be |
| | 1084 | None for the last menu item, which is the "guess" option |
| | 1085 | where all appropriate formats will be tried. |
| | 1086 | |
| | 1087 | A reader object is filled each time an image is read. |
| | 1088 | ''' |
| | 1089 | self.CheckNotebook() |
| | 1090 | # look up which format was requested |
| | 1091 | reqrdr = self.ImportMenuId.get(event.GetId()) |
| | 1092 | rdlist = self.OnImportGeneric(reqrdr,self.ImportImageReaderlist, |
| | 1093 | 'image',multiple=True,Preview=False,load2Tree=True) |
| | 1094 | if rdlist: |
| | 1095 | self.PatternTree.SelectItem(GetPatternTreeItemId(self,self.Image,'Image Controls')) #show last image to have beeen read |
| | 1096 | |
| | 1097 | def _Add_ImportMenu_Sfact(self,parent): |
| | 1098 | '''configure the Import Structure Factor menus accord to the readers found in _init_Imports |
| | 1099 | ''' |
| | 1100 | submenu = wx.Menu() |
| | 1101 | item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor', |
| | 1102 | submenu, help='Import Structure Factor data') |
| | 1103 | for reader in self.ImportSfactReaderlist: |
| | 1104 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 1105 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 1106 | self.ImportMenuId[item.GetId()] = reader |
| | 1107 | self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId()) |
| | 1108 | item = submenu.Append(wx.ID_ANY, |
| | 1109 | help='Import Structure Factor, use file to try to determine format', |
| | 1110 | kind=wx.ITEM_NORMAL, |
| | 1111 | text='guess format from file') |
| | 1112 | self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId()) |
| | 1113 | |
| | 1114 | def OnImportSfact(self,event): |
| | 1115 | '''Called in response to an Import/Structure Factor/... menu item |
| | 1116 | to read single crystal datasets. |
| | 1117 | dict self.ImportMenuId is used to look up the specific |
| | 1118 | reader item associated with the menu item, which will be |
| | 1119 | None for the last menu item, which is the "guess" option |
| | 1120 | where all appropriate formats will be tried. |
| | 1121 | ''' |
| | 1122 | # get a list of existing histograms |
| | 1123 | HKLFlist = [] |
| | 1124 | if self.PatternTree.GetCount(): |
| | 1125 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 1126 | while item: |
| | 1127 | name = self.PatternTree.GetItemText(item) |
| | 1128 | if name.startswith('HKLF ') and name not in HKLFlist: |
| | 1129 | HKLFlist.append(name) |
| | 1130 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 1131 | # look up which format was requested |
| | 1132 | reqrdr = self.ImportMenuId.get(event.GetId()) |
| | 1133 | rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist, |
| | 1134 | 'Structure Factor',multiple=True) |
| | 1135 | if len(rdlist) == 0: return |
| | 1136 | self.CheckNotebook() |
| | 1137 | newHistList = [] |
| | 1138 | for rd in rdlist: |
| | 1139 | HistName = rd.objname |
| | 1140 | if len(rdlist) <= 2: |
| | 1141 | dlg = wx.TextEntryDialog( # allow editing of Structure Factor name |
| | 1142 | self, 'Enter the name for the new Structure Factor', |
| | 1143 | 'Edit Structure Factor name', HistName, |
| | 1144 | style=wx.OK) |
| | 1145 | dlg.CenterOnParent() |
| | 1146 | if dlg.ShowModal() == wx.ID_OK: |
| | 1147 | HistName = dlg.GetValue() |
| | 1148 | dlg.Destroy() |
| | 1149 | HistName = 'HKLF '+G2obj.StripUnicode(HistName,'_') |
| | 1150 | # make new histogram names unique |
| | 1151 | if len(rd.Banks): |
| | 1152 | for Bank in rd.Banks: |
| | 1153 | valuesdict = {'wtFactor':1.0,'Dummy':False,'ranId':ran.randint(0,sys.maxint),} |
| | 1154 | HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist) |
| | 1155 | print 'Read structure factor table '+HistName+' from file '+self.lastimport |
| | 1156 | Id = self.PatternTree.AppendItem(parent=self.root,text=HistName) |
| | 1157 | if not Bank['RefDict'].get('FF'): |
| | 1158 | Bank['RefDict']['FF'] = {} |
| | 1159 | self.PatternTree.SetItemPyData(Id,[valuesdict,Bank['RefDict']]) |
| | 1160 | Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters') |
| | 1161 | self.PatternTree.SetItemPyData(Sub,copy.copy(rd.Parameters)) |
| | 1162 | self.PatternTree.SetItemPyData( |
| | 1163 | self.PatternTree.AppendItem(Id,text='Reflection List'),{}) #dummy entry for GUI use |
| | 1164 | newHistList.append(HistName) |
| | 1165 | else: |
| | 1166 | valuesdict = {'wtFactor':1.0,'Dummy':False,'ranId':ran.randint(0,sys.maxint),} |
| | 1167 | HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist) |
| | 1168 | print 'Read structure factor table '+HistName+' from file '+self.lastimport |
| | 1169 | if not rd.RefDict.get('FF'): |
| | 1170 | rd.RefDict['FF'] = {} |
| | 1171 | Id = self.PatternTree.AppendItem(parent=self.root,text=HistName) |
| | 1172 | self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict]) |
| | 1173 | Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters') |
| | 1174 | self.PatternTree.SetItemPyData(Sub,rd.Parameters) |
| | 1175 | self.PatternTree.SetItemPyData( |
| | 1176 | self.PatternTree.AppendItem(Id,text='Reflection List'),{}) #dummy entry for GUI use |
| | 1177 | newHistList.append(HistName) |
| | 1178 | |
| | 1179 | self.PatternTree.SelectItem(Id) |
| | 1180 | self.PatternTree.Expand(Id) |
| | 1181 | self.Sngl = True |
| | 1182 | |
| | 1183 | if not newHistList: return # somehow, no new histograms |
| | 1184 | # make a list of phase names |
| | 1185 | phaseRIdList,usedHistograms = self.GetPhaseInfofromTree() |
| | 1186 | phaseNameList = usedHistograms.keys() # phase names in use |
| | 1187 | if not phaseNameList: return # no phases yet, nothing to do |
| | 1188 | header = 'Select phase(s) to add the new\nsingle crystal dataset(s) to:' |
| | 1189 | for Name in newHistList: |
| | 1190 | header += '\n '+str(Name) |
| | 1191 | result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True) |
| | 1192 | if not result: return |
| | 1193 | # connect new phases to histograms |
| | 1194 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 1195 | if not sub: |
| | 1196 | raise Exception('ERROR -- why are there no phases here?') |
| | 1197 | wx.BeginBusyCursor() |
| | 1198 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 1199 | iph = -1 |
| | 1200 | while item: # loop over (new) phases |
| | 1201 | iph += 1 |
| | 1202 | data = self.PatternTree.GetItemPyData(item) |
| | 1203 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 1204 | if iph not in result: continue |
| | 1205 | generalData = data['General'] |
| | 1206 | SGData = generalData['SGData'] |
| | 1207 | Super = generalData.get('Super',0) |
| | 1208 | SuperVec = [] |
| | 1209 | if Super: |
| | 1210 | SuperVec = np.array(generalData['SuperVec'][0]) |
| | 1211 | UseList = data['Histograms'] |
| | 1212 | for histoName in newHistList: |
| | 1213 | #redo UpdateHKLFdata(histoName) here: |
| | 1214 | Id = GetPatternTreeItemId(self,self.root,histoName) |
| | 1215 | refDict,reflData = self.PatternTree.GetItemPyData(Id) |
| | 1216 | UseList[histoName] = SetDefaultDData(reflData['Type'],histoName) |
| | 1217 | G,g = G2lat.cell2Gmat(generalData['Cell'][1:7]) |
| | 1218 | if 'TwMax' in reflData: #nonmerohedral twins present |
| | 1219 | UseList[histoName]['Twins'] = [] |
| | 1220 | for iT in range(reflData['TwMax'][0]+1): |
| | 1221 | if iT in reflData['TwMax'][1]: |
| | 1222 | UseList[histoName]['Twins'].append([False,0.0]) |
| | 1223 | else: |
| | 1224 | UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,reflData['TwMax'][0]]]) |
| | 1225 | else: #no nonmerohedral twins |
| | 1226 | UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],] |
| | 1227 | for iref,ref in enumerate(reflData['RefList']): |
| | 1228 | hkl = ref[:3] |
| | 1229 | if Super: |
| | 1230 | H = list(hkl+SuperVec*ref[3]) |
| | 1231 | else: |
| | 1232 | H = hkl |
| | 1233 | ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G)) |
| | 1234 | iabsnt,mul,Uniq,phi = G2spc.GenHKLf(H,SGData) |
| | 1235 | if iabsnt: #flag space gp. absences |
| | 1236 | if Super: |
| | 1237 | if not ref[2+Super]: |
| | 1238 | ref[3+Super] = 0 |
| | 1239 | else: |
| | 1240 | ref[3+Super] = 1 #twin id? |
| | 1241 | else: |
| | 1242 | ref[3] = 0 |
| | 1243 | wx.EndBusyCursor() |
| | 1244 | self.EnableRefineCommand() |
| | 1245 | return # success |
| | 1246 | |
| | 1247 | def _Add_ImportMenu_powder(self,parent): |
| | 1248 | '''configure the Powder Data menus accord to the readers found in _init_Imports |
| | 1249 | ''' |
| | 1250 | submenu = wx.Menu() |
| | 1251 | item = parent.AppendMenu(wx.ID_ANY, 'Powder Data', |
| | 1252 | submenu, help='Import Powder data') |
| | 1253 | for reader in self.ImportPowderReaderlist: |
| | 1254 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 1255 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 1256 | self.ImportMenuId[item.GetId()] = reader |
| | 1257 | self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId()) |
| | 1258 | item = submenu.Append(wx.ID_ANY, |
| | 1259 | help='Import powder data, use file to try to determine format', |
| | 1260 | kind=wx.ITEM_NORMAL,text='guess format from file') |
| | 1261 | self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId()) |
| | 1262 | submenu.AppendSeparator() |
| | 1263 | item = submenu.Append(wx.ID_ANY, |
| | 1264 | help='Create a powder data set entry that will be simulated', |
| | 1265 | kind=wx.ITEM_NORMAL,text='Simulate a dataset') |
| | 1266 | self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId()) |
| | 1267 | |
| | 1268 | def OpenPowderInstprm(self,instfile): |
| | 1269 | '''Read a GSAS-II (new) instrument parameter file |
| | 1270 | |
| | 1271 | :param str instfile: name of instrument parameter file |
| | 1272 | |
| | 1273 | ''' |
| | 1274 | File = open(instfile,'r') |
| | 1275 | lines = File.readlines() |
| | 1276 | File.close() |
| | 1277 | return lines |
| | 1278 | |
| | 1279 | def ReadPowderInstprm(self,instLines,bank,databanks,rd): |
| | 1280 | '''Read lines from a GSAS-II (new) instrument parameter file |
| | 1281 | similar to G2pwdGUI.OnLoad |
| | 1282 | If instprm file has multiple banks each with header #Bank n: ..., this |
| | 1283 | finds matching bank no. to load - problem with nonmatches? |
| | 1284 | |
| | 1285 | :param list instLines: strings from GSAS-II parameter file; can be concatenated with ';' |
| | 1286 | :param int bank: bank number to check when instprm file has '#BANK n:...' strings |
| | 1287 | when bank = n then use parameters; otherwise skip that set. Ignored if BANK n: |
| | 1288 | not present. NB: this kind of instprm file made by a Save all profile command in Instrument Parameters |
| | 1289 | :return dict: Inst instrument parameter dict if OK, or |
| | 1290 | str: Error message if failed |
| | 1291 | ''' |
| | 1292 | if 'GSAS-II' not in instLines[0]: # not a valid file |
| | 1293 | return 'Not a valid GSAS-II instprm file' |
| | 1294 | newItems = [] |
| | 1295 | newVals = [] |
| | 1296 | Found = False |
| | 1297 | il = 0 |
| | 1298 | if bank is None: # no bank was specified in the input file, is more than one present in file? |
| | 1299 | banklist = set([]) |
| | 1300 | for S in instLines: |
| | 1301 | if S[0] == '#' and 'Bank' in S: |
| | 1302 | banklist.add(int(S.split(':')[0].split()[1])) |
| | 1303 | if len(banklist) > 1: # yes, the user must make a selection |
| | 1304 | choices = [str(i) for i in banklist] |
| | 1305 | bank = int(G2G.ItemSelector(choices,self.G2frame,multiple=False)) |
| | 1306 | else: |
| | 1307 | bank = 1 |
| | 1308 | rd.powderentry[2] = bank |
| | 1309 | while il < len(instLines): |
| | 1310 | S = instLines[il] |
| | 1311 | if S[0] == '#': |
| | 1312 | if Found: |
| | 1313 | break |
| | 1314 | if 'Bank' in S: |
| | 1315 | if bank == int(S.split(':')[0].split()[1]): |
| | 1316 | il += 1 |
| | 1317 | S = instLines[il] |
| | 1318 | else: |
| | 1319 | il += 1 |
| | 1320 | S = instLines[il] |
| | 1321 | while il < len(instLines) and '#Bank' not in S: |
| | 1322 | il += 1 |
| | 1323 | if il == len(instLines): |
| | 1324 | return 'Bank %d not found in instprm file'%(bank) |
| | 1325 | S = instLines[il] |
| | 1326 | continue |
| | 1327 | else: #a non #Bank file |
| | 1328 | il += 1 |
| | 1329 | S = instLines[il] |
| | 1330 | Found = True |
| | 1331 | if '"""' in S: |
| | 1332 | delim = '"""' |
| | 1333 | elif "'''" in S: |
| | 1334 | delim = "'''" |
| | 1335 | else: |
| | 1336 | S = S.replace(' ','') |
| | 1337 | SS = S.strip().split(';') |
| | 1338 | for s in SS: |
| | 1339 | [item,val] = s.split(':',1) |
| | 1340 | newItems.append(item) |
| | 1341 | try: |
| | 1342 | newVals.append(float(val)) |
| | 1343 | except ValueError: |
| | 1344 | newVals.append(val) |
| | 1345 | il += 1 |
| | 1346 | continue |
| | 1347 | # read multiline values, delimited by ''' or """ |
| | 1348 | item,val = S.strip().split(':',1) |
| | 1349 | val = val.replace(delim,'').rstrip() |
| | 1350 | val += '\n' |
| | 1351 | while True: |
| | 1352 | il += 1 |
| | 1353 | if il >= len(instLines): break |
| | 1354 | S = instLines[il] |
| | 1355 | if delim in S: |
| | 1356 | val += S.replace(delim,'').rstrip() |
| | 1357 | val += '\n' |
| | 1358 | break |
| | 1359 | else: |
| | 1360 | val += S.rstrip() |
| | 1361 | val += '\n' |
| | 1362 | newItems.append(item) |
| | 1363 | newVals.append(val) |
| | 1364 | il += 1 |
| | 1365 | return [G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}] |
| | 1366 | |
| | 1367 | def ReadPowderIparm(self,instfile,bank,databanks,rd): |
| | 1368 | '''Read a GSAS (old) instrument parameter file |
| | 1369 | |
| | 1370 | :param str instfile: name of instrument parameter file |
| | 1371 | :param int bank: the bank number read in the raw data file |
| | 1372 | :param int databanks: the number of banks in the raw data file. |
| | 1373 | If the number of banks in the data and instrument parameter files |
| | 1374 | agree, then the sets of banks are assumed to match up and bank |
| | 1375 | is used to select the instrument parameter file. If not and not TOF, |
| | 1376 | the user is asked to make a selection. |
| | 1377 | :param obj rd: the raw data (histogram) data object. This |
| | 1378 | sets rd.instbank. |
| | 1379 | |
| | 1380 | ''' |
| | 1381 | if not os.path.exists(instfile): # no such file |
| | 1382 | return {} |
| | 1383 | fp = 0 |
| | 1384 | try: |
| | 1385 | fp = open(instfile,'Ur') |
| | 1386 | Iparm = {} |
| | 1387 | for S in fp: |
| | 1388 | if '#' in S[0]: |
| | 1389 | continue |
| | 1390 | Iparm[S[:12]] = S[12:-1] |
| | 1391 | except IOError: |
| | 1392 | print(u'Error reading file: {}'.format(instfile)) |
| | 1393 | if fp: |
| | 1394 | fp.close() |
| | 1395 | |
| | 1396 | ibanks = int(Iparm.get('INS BANK ','1').strip()) |
| | 1397 | if ibanks == 1: # there is only one bank here, return it |
| | 1398 | rd.instbank = 1 |
| | 1399 | rd.powderentry[2] = 1 |
| | 1400 | return Iparm |
| | 1401 | if 'PNT' in Iparm['INS HTYPE ']: #allow mismatch between banks in data iparm file for TOF |
| | 1402 | rd.instbank = bank |
| | 1403 | elif ibanks != databanks or bank is None: |
| | 1404 | choices = [] |
| | 1405 | for i in range(1,1+ibanks): |
| | 1406 | choices.append('Bank '+str(i)) |
| | 1407 | bank = 1 + G2IO.BlockSelector( |
| | 1408 | choices, self, |
| | 1409 | title='Select an instrument parameter bank for '+ |
| | 1410 | os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+ |
| | 1411 | '\nOr use Cancel to select from the default parameter sets', |
| | 1412 | header='Block Selector') |
| | 1413 | if bank is None: return {} |
| | 1414 | # pull out requested bank # bank from the data, and change the bank to 1 |
| | 1415 | IparmS = {} |
| | 1416 | for key in Iparm: |
| | 1417 | if 'INS' in key[:3]: #skip around rubbish lines in some old iparm files |
| | 1418 | if key[4:6] == " ": |
| | 1419 | IparmS[key] = Iparm[key] |
| | 1420 | elif int(key[4:6].strip()) == bank: |
| | 1421 | IparmS[key[:4]+' 1'+key[6:]] = Iparm[key] |
| | 1422 | rd.instbank = bank |
| | 1423 | return IparmS |
| | 1424 | |
| | 1425 | def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile): |
| | 1426 | '''Open and read an instrument parameter file for a data file |
| | 1427 | Returns the list of parameters used in the data tree |
| | 1428 | |
| | 1429 | :param obj rd: the raw data (histogram) data object. |
| | 1430 | |
| | 1431 | :param str prevIparm: not used |
| | 1432 | |
| | 1433 | :param str lastIparmfile: Name of last instrument parameter |
| | 1434 | file that was read, or a empty string. |
| | 1435 | |
| | 1436 | :param str lastdatafile: Name of last data file that was read. |
| | 1437 | |
| | 1438 | :returns: a list of two dicts, the first containing instrument parameters |
| | 1439 | and the second used for TOF lookup tables for profile coeff. |
| | 1440 | |
| | 1441 | ''' |
| | 1442 | def SetPowderInstParms(Iparm, rd): |
| | 1443 | '''extracts values from instrument parameters in rd.instdict |
| | 1444 | or in array Iparm. |
| | 1445 | Create and return the contents of the instrument parameter tree entry. |
| | 1446 | ''' |
| | 1447 | Irads = {0:' ',1:'CrKa',2:'FeKa',3:'CuKa',4:'MoKa',5:'AgKa',6:'TiKa',7:'CoKa'} |
| | 1448 | DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars |
| | 1449 | # override inst values with values read from data file |
| | 1450 | Bank = rd.powderentry[2] #should be used in multibank iparm files |
| | 1451 | if rd.instdict.get('type'): |
| | 1452 | DataType = rd.instdict.get('type') |
| | 1453 | data = [DataType,] |
| | 1454 | instname = Iparm.get('INS 1INAME ') |
| | 1455 | irad = int(Iparm.get('INS 1 IRAD ','0')) |
| | 1456 | if instname: |
| | 1457 | rd.Sample['InstrName'] = instname.strip() |
| | 1458 | if 'C' in DataType: |
| | 1459 | wave1 = None |
| | 1460 | wave2 = 0.0 |
| | 1461 | if rd.instdict.get('wave'): |
| | 1462 | wl = rd.instdict.get('wave') |
| | 1463 | wave1 = wl[0] |
| | 1464 | if len(wl) > 1: wave2 = wl[1] |
| | 1465 | s = Iparm['INS 1 ICONS'] |
| | 1466 | if not wave1: |
| | 1467 | wave1 = G2IO.sfloat(s[:10]) |
| | 1468 | wave2 = G2IO.sfloat(s[10:20]) |
| | 1469 | v = (wave1,wave2, |
| | 1470 | G2IO.sfloat(s[20:30])/100.,G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio |
| | 1471 | if not v[1]: |
| | 1472 | names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
| | 1473 | v = (v[0],v[2],v[4]) |
| | 1474 | codes = [0,0,0,0] |
| | 1475 | rd.Sample.update({'Type':'Debye-Scherrer','Absorption':[0.,False],'DisplaceX':[0.,False],'DisplaceY':[0.,False]}) |
| | 1476 | else: |
| | 1477 | names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
| | 1478 | codes = [0,0,0,0,0,0] |
| | 1479 | rd.Sample.update({'Type':'Bragg-Brentano','Shift':[0.,False],'Transparency':[0.,False], |
| | 1480 | 'SurfRoughA':[0.,False],'SurfRoughB':[0.,False]}) |
| | 1481 | data.extend(v) |
| | 1482 | if 'INS 1PRCF ' in Iparm: |
| | 1483 | v1 = Iparm['INS 1PRCF '].split() |
| | 1484 | v = Iparm['INS 1PRCF 1'].split() |
| | 1485 | data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here |
| | 1486 | azm = float(Iparm.get('INS 1DETAZM','0.0')) |
| | 1487 | v = Iparm['INS 1PRCF 2'].split() |
| | 1488 | if v1[0] == 3: |
| | 1489 | data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth |
| | 1490 | else: |
| | 1491 | data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file |
| | 1492 | else: |
| | 1493 | v1 = Iparm['INS 1PRCF1 '].split() |
| | 1494 | v = Iparm['INS 1PRCF11'].split() |
| | 1495 | data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here |
| | 1496 | azm = float(Iparm.get('INS 1DETAZM','0.0')) |
| | 1497 | v = Iparm['INS 1PRCF12'].split() |
| | 1498 | if v1[0] == 3: |
| | 1499 | data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth |
| | 1500 | else: |
| | 1501 | data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file |
| | 1502 | codes.extend([0,0,0,0,0,0,0]) |
| | 1503 | Iparm1 = G2IO.makeInstDict(names,data,codes) |
| | 1504 | Iparm1['Source'] = [Irads[irad],Irads[irad]] |
| | 1505 | Iparm1['Bank'] = [Bank,Bank,0] |
| | 1506 | return [Iparm1,{}] |
| | 1507 | elif 'T' in DataType: |
| | 1508 | names = ['Type','fltPath','2-theta','difC','difA', 'difB','Zero','alpha','beta-0','beta-1', |
| | 1509 | 'beta-q','sig-0','sig-1','sig-2','sig-q', 'X','Y','Azimuth',] |
| | 1510 | codes = [0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,] |
| | 1511 | azm = 0. |
| | 1512 | if 'INS 1DETAZM' in Iparm: |
| | 1513 | azm = float(Iparm['INS 1DETAZM']) |
| | 1514 | rd.Sample['Azimuth'] = azm |
| | 1515 | fltPath0 = 20. #arbitrary |
| | 1516 | if 'INS FPATH1' in Iparm: |
| | 1517 | s = Iparm['INS FPATH1'].split() |
| | 1518 | fltPath0 = G2IO.sfloat(s[0]) |
| | 1519 | if 'INS 1BNKPAR' not in Iparm: #bank missing from Iparm file |
| | 1520 | return [] |
| | 1521 | s = Iparm['INS 1BNKPAR'].split() |
| | 1522 | fltPath1 = G2IO.sfloat(s[0]) |
| | 1523 | data.extend([fltPath0+fltPath1,]) #Flight path source-sample-detector |
| | 1524 | data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank |
| | 1525 | s = Iparm['INS 1 ICONS'].split() |
| | 1526 | data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,G2IO.sfloat(s[2])]) #difC,difA,difB,Zero |
| | 1527 | if 'INS 1PRCF ' in Iparm: |
| | 1528 | s = Iparm['INS 1PRCF '].split() |
| | 1529 | pfType = int(s[0]) |
| | 1530 | s = Iparm['INS 1PRCF 1'].split() |
| | 1531 | if abs(pfType) == 1: |
| | 1532 | data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) #alpha, beta-0, beta-1 |
| | 1533 | s = Iparm['INS 1PRCF 2'].split() |
| | 1534 | data.extend([0.0,0.0,G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1535 | elif abs(pfType) in [3,4,5]: |
| | 1536 | data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #alpha, beta-0, beta-1 |
| | 1537 | if abs(pfType) == 4: |
| | 1538 | data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1539 | else: |
| | 1540 | s = Iparm['INS 1PRCF 2'].split() |
| | 1541 | data.extend([0.0,0.0,G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1542 | elif abs(pfType) == 2: |
| | 1543 | data.extend([G2IO.sfloat(s[1]),0.0,1./G2IO.sfloat(s[3])]) #alpha, beta-0, beta-1 |
| | 1544 | data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1545 | else: |
| | 1546 | s = Iparm['INS 1PRCF1 '].split() |
| | 1547 | pfType = int(s[0]) |
| | 1548 | s = Iparm['INS 1PRCF11'].split() |
| | 1549 | if abs(pfType) == 1: |
| | 1550 | data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) #alpha, beta-0, beta-1 |
| | 1551 | s = Iparm['INS 1PRCF12'].split() |
| | 1552 | data.extend([0.0,0.0,G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1553 | elif abs(pfType) in [3,4,5]: |
| | 1554 | data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #alpha, beta-0, beta-1 |
| | 1555 | if abs(pfType) == 4: |
| | 1556 | data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1557 | else: |
| | 1558 | s = Iparm['INS 1PRCF12'].split() |
| | 1559 | data.extend([0.0,0.0,G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y |
| | 1560 | Inst1 = G2IO.makeInstDict(names,data,codes) |
| | 1561 | Inst1['Bank'] = [Bank,Bank,0] |
| | 1562 | Inst2 = {} |
| | 1563 | if pfType < 0: |
| | 1564 | Ipab = 'INS 1PAB'+str(-pfType) |
| | 1565 | Npab = int(Iparm[Ipab+' '].strip()) |
| | 1566 | Inst2['Pdabc'] = [] |
| | 1567 | for i in range(Npab): |
| | 1568 | k = Ipab+str(i+1).rjust(2) |
| | 1569 | s = Iparm[k].split() |
| | 1570 | Inst2['Pdabc'].append([float(t) for t in s]) |
| | 1571 | Inst2['Pdabc'] = np.array(Inst2['Pdabc']) |
| | 1572 | Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF |
| | 1573 | if 'INS 1I ITYP' in Iparm: |
| | 1574 | s = Iparm['INS 1I ITYP'].split() |
| | 1575 | Ityp = int(s[0]) |
| | 1576 | Tminmax = [float(s[1])*1000.,float(s[2])*1000.] |
| | 1577 | Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev',''] |
| | 1578 | if Ityp in [1,2,4]: |
| | 1579 | Inst2['Itype'] = Itypes[Ityp-1] |
| | 1580 | Inst2['Tminmax'] = Tminmax |
| | 1581 | Icoeff = [] |
| | 1582 | Iesd = [] |
| | 1583 | Icovar = [] |
| | 1584 | for i in range(3): |
| | 1585 | s = Iparm['INS 1ICOFF'+str(i+1)].split() |
| | 1586 | Icoeff += [float(S) for S in s] |
| | 1587 | s = Iparm['INS 1IECOF'+str(i+1)].split() |
| | 1588 | Iesd += [float(S) for S in s] |
| | 1589 | NT = 10 |
| | 1590 | for i in range(8): |
| | 1591 | s = Iparm['INS 1IECOR'+str(i+1)] |
| | 1592 | if i == 7: |
| | 1593 | NT = 8 |
| | 1594 | Icovar += [float(s[6*j:6*j+6]) for j in range(NT)] |
| | 1595 | Inst2['Icoeff'] = Icoeff |
| | 1596 | Inst2['Iesd'] = Iesd |
| | 1597 | Inst2['Icovar'] = Icovar |
| | 1598 | return [Inst1,Inst2] |
| | 1599 | |
| | 1600 | def GetDefaultParms(self,rd): |
| | 1601 | '''Solicits from user a default set of parameters & returns Inst parm dict |
| | 1602 | param: self: refers to the GSASII main class |
| | 1603 | param: rd: importer data structure |
| | 1604 | returns: dict: Instrument parameter dictionary |
| | 1605 | ''' |
| | 1606 | sind = lambda x: math.sin(x*math.pi/180.) |
| | 1607 | tand = lambda x: math.tan(x*math.pi/180.) |
| | 1608 | import defaultIparms as dI |
| | 1609 | while True: # loop until we get a choice |
| | 1610 | choices = [] |
| | 1611 | head = 'Select from default instrument parameters for '+rd.idstring |
| | 1612 | |
| | 1613 | for l in dI.defaultIparm_lbl: |
| | 1614 | choices.append('Defaults for '+l) |
| | 1615 | res = G2IO.BlockSelector(choices,ParentFrame=self,title=head, |
| | 1616 | header='Select default inst parms',useCancel=True) |
| | 1617 | if res is None: return None |
| | 1618 | rd.instfile = '' |
| | 1619 | if 'lab data' in choices[res]: |
| | 1620 | rd.Sample.update({'Type':'Bragg-Brentano','Shift':[0.,False],'Transparency':[0.,False], |
| | 1621 | 'SurfRoughA':[0.,False],'SurfRoughB':[0.,False]}) |
| | 1622 | else: |
| | 1623 | rd.Sample.update({'Type':'Debye-Scherrer','Absorption':[0.,False],'DisplaceX':[0.,False], |
| | 1624 | 'DisplaceY':[0.,False]}) |
| | 1625 | if 'Generic' in choices[res]: |
| | 1626 | dlg = G2G.MultiFloatDialog(self,title='Generic TOF detector bank', |
| | 1627 | prompts=['Total FP','2-theta',],values=[25.0,150.,], |
| | 1628 | limits=[[6.,200.],[5.,175.],],formats=['%6.2f','%6.1f',]) |
| | 1629 | if dlg.ShowModal() == wx.ID_OK: #strictly empirical approx. |
| | 1630 | FP,tth = dlg.GetValues() |
| | 1631 | difC = 505.632*FP*sind(tth/2.) |
| | 1632 | sig1 = 50.+2.5e-6*(difC/tand(tth/2.))**2 |
| | 1633 | bet1 = .00226+7.76e+11/difC**4 |
| | 1634 | rd.instmsg = 'default: '+dI.defaultIparm_lbl[res] |
| | 1635 | Inst = self.ReadPowderInstprm(dI.defaultIparms[res],bank,numbanks,rd) |
| | 1636 | Inst[0]['difC'] = [difC,difC,0] |
| | 1637 | Inst[0]['sig-1'] = [sig1,sig1,0] |
| | 1638 | Inst[0]['beta-1'] = [bet1,bet1,0] |
| | 1639 | return Inst #this is [Inst1,Inst2] a pair of dicts |
| | 1640 | dlg.Destroy() |
| | 1641 | else: |
| | 1642 | rd.instmsg = 'default: '+dI.defaultIparm_lbl[res] |
| | 1643 | return self.ReadPowderInstprm(dI.defaultIparms[res],bank,numbanks,rd) #this is [Inst1,Inst2] a pair of dicts |
| | 1644 | |
| | 1645 | # stuff we might need from the reader |
| | 1646 | filename = rd.powderentry[0] |
| | 1647 | bank = rd.powderentry[2] |
| | 1648 | numbanks = rd.numbanks |
| | 1649 | #1st priority: is there an instrument parameter file matching the current file |
| | 1650 | # with extension .instprm, .prm, .inst, or .ins? If so read it |
| | 1651 | basename = os.path.splitext(filename)[0] |
| | 1652 | for ext in '.prm','.inst','.ins','.instprm': |
| | 1653 | if self.zipfile: |
| | 1654 | instfile = G2IO.ExtractFileFromZip(self.zipfile, |
| | 1655 | selection=os.path.split(basename + ext)[1],parent=self) |
| | 1656 | if instfile == None: |
| | 1657 | continue |
| | 1658 | else: |
| | 1659 | instfile = basename + ext |
| | 1660 | if not os.path.exists(instfile): |
| | 1661 | continue |
| | 1662 | if 'instprm' in instfile: |
| | 1663 | Lines = self.OpenPowderInstprm(instfile) |
| | 1664 | instParmList = self.ReadPowderInstprm(Lines,bank,numbanks,rd) #this is [Inst1,Inst2] a pair of dicts |
| | 1665 | if 'list' in str(type(instParmList)): |
| | 1666 | rd.instfile = instfile |
| | 1667 | rd.instmsg = 'GSAS-II file '+instfile |
| | 1668 | return instParmList |
| | 1669 | else: |
| | 1670 | #print 'debug: open/read failed',instfile |
| | 1671 | pass # fail silently |
| | 1672 | else: |
| | 1673 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
| | 1674 | if Iparm: |
| | 1675 | #print 'debug: success' |
| | 1676 | rd.instfile = instfile |
| | 1677 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
| | 1678 | return SetPowderInstParms(Iparm,rd) |
| | 1679 | else: |
| | 1680 | #print 'debug: open/read failed',instfile |
| | 1681 | pass # fail silently |
| | 1682 | |
| | 1683 | #2nd priority: is there an instrument parameter file defined for the current data set? |
| | 1684 | # or if this is a read on a set of set of files, use the last one again |
| | 1685 | #if rd.instparm as found in data file header or (lastdatafile == filename and lastIparmfile): |
| | 1686 | if rd.instparm or lastIparmfile: |
| | 1687 | if rd.instparm: |
| | 1688 | instfile = os.path.join(os.path.split(filename)[0],rd.instparm) |
| | 1689 | else: |
| | 1690 | # for multiple reads of one data file, reuse the inst parm file |
| | 1691 | instfile = lastIparmfile |
| | 1692 | # if self.zipfile: |
| | 1693 | # instfile = G2IO.ExtractFileFromZip(self.zipfile, |
| | 1694 | # selection=os.path.split(instfile)[1],parent=self) |
| | 1695 | if instfile != None and os.path.exists(instfile): |
| | 1696 | #print 'debug: try read',instfile |
| | 1697 | if 'instprm' in instfile: #GSAS-II file must have .instprm as extension |
| | 1698 | Lines = self.OpenPowderInstprm(instfile) |
| | 1699 | if Lines is not None: |
| | 1700 | instParmList = self.ReadPowderInstprm(Lines,bank,numbanks,rd) #this is [Inst1,Inst2] a pair of dicts |
| | 1701 | else: #old GSAS style iparm file - could be named anything! |
| | 1702 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
| | 1703 | if Iparm: |
| | 1704 | #print 'debug: success' |
| | 1705 | rd.instfile = instfile |
| | 1706 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
| | 1707 | instParmList = SetPowderInstParms(Iparm,rd) #this is [Inst1,Inst2] a pair of dicts |
| | 1708 | if 'list' in str(type(instParmList)): #record stuff & return stuff |
| | 1709 | rd.instfile = instfile |
| | 1710 | rd.instmsg = 'GSAS-II file '+instfile |
| | 1711 | return instParmList |
| | 1712 | else: #bad iparms - try default |
| | 1713 | rd.instmsg = instParmList #an error message |
| | 1714 | return GetDefaultParms(self,rd) |
| | 1715 | else: |
| | 1716 | self.ErrorDialog('Open Error',u'Error opening instrument parameter file ' \ |
| | 1717 | +'{} requested by file '.format(instfile,filename)) |
| | 1718 | #Finally - ask user for Instrument parametrs file - seems it can't be in a zip file |
| | 1719 | while True: # loop until we get a file that works or we get a cancel |
| | 1720 | instfile = '' |
| | 1721 | pth = G2G.GetImportPath(self) |
| | 1722 | if not pth: pth = '.' |
| | 1723 | dlg = wx.FileDialog(self, |
| | 1724 | 'Choose inst. param file for "'+rd.idstring+'" (or Cancel for default)', |
| | 1725 | pth, '', |
| | 1726 | 'GSAS iparm file (*.prm,*.inst,*.ins)|*.prm;*.inst;*.ins|' |
| | 1727 | 'GSAS-II iparm file (*.instprm)|*.instprm|' |
| | 1728 | 'All files (*.*)|*.*', wx.OPEN) |
| | 1729 | if os.path.exists(lastIparmfile): |
| | 1730 | dlg.SetFilename(lastIparmfile) |
| | 1731 | if dlg.ShowModal() == wx.ID_OK: |
| | 1732 | instfile = dlg.GetPath() |
| | 1733 | dlg.Destroy() |
| | 1734 | if not instfile: |
| | 1735 | return GetDefaultParms(self,rd) #on Cancel/break |
| | 1736 | if 'instprm' in instfile: |
| | 1737 | Lines = self.OpenPowderInstprm(instfile) |
| | 1738 | if Lines is not None: |
| | 1739 | instParmList = self.ReadPowderInstprm(Lines,bank,numbanks,rd) #this is [Inst1,Inst2] a pair of dicts |
| | 1740 | if 'list' in str(type(instParmList)): |
| | 1741 | rd.instfile = instfile |
| | 1742 | rd.instmsg = 'GSAS-II file '+instfile |
| | 1743 | return instParmList |
| | 1744 | else: |
| | 1745 | rd.instmsg = instParmList #an error message |
| | 1746 | return GetDefaultParms(self,rd) |
| | 1747 | else: |
| | 1748 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
| | 1749 | if Iparm: |
| | 1750 | #print 'debug: success with',instfile |
| | 1751 | rd.instfile = instfile |
| | 1752 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
| | 1753 | return SetPowderInstParms(Iparm,rd) |
| | 1754 | else: |
| | 1755 | self.ErrorDialog('Read Error', |
| | 1756 | u'Error opening/reading file {}'.format(instfile)) |
| | 1757 | def EnableRefineCommand(self): |
| | 1758 | haveData = False |
| | 1759 | # check for phases connected to histograms |
| | 1760 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 1761 | if not sub: return |
| | 1762 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 1763 | while item: # loop over phases |
| | 1764 | data = self.PatternTree.GetItemPyData(item) |
| | 1765 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 1766 | UseList = data['Histograms'] |
| | 1767 | if UseList: haveData = True |
| | 1768 | if haveData: |
| | 1769 | self.dataWindow.DataMenu.Enable(wxID_DATADELETE,True) |
| | 1770 | for item in self.Refine: item.Enable(True) |
| | 1771 | else: |
| | 1772 | self.dataWindow.DataMenu.Enable(wxID_DATADELETE,False) |
| | 1773 | for item in self.Refine: item.Enable(False) |
| | 1774 | |
| | 1775 | |
| | 1776 | def OnImportPowder(self,event): |
| | 1777 | '''Called in response to an Import/Powder Data/... menu item |
| | 1778 | to read a powder diffraction data set. |
| | 1779 | dict self.ImportMenuId is used to look up the specific |
| | 1780 | reader item associated with the menu item, which will be |
| | 1781 | None for the last menu item, which is the "guess" option |
| | 1782 | where all appropriate formats will be tried. |
| | 1783 | |
| | 1784 | Also reads an instrument parameter file for each dataset. |
| | 1785 | ''' |
| | 1786 | # get a list of existing histograms |
| | 1787 | PWDRlist = [] |
| | 1788 | if self.PatternTree.GetCount(): |
| | 1789 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 1790 | while item: |
| | 1791 | name = self.PatternTree.GetItemText(item) |
| | 1792 | if name.startswith('PWDR ') and name not in PWDRlist: |
| | 1793 | PWDRlist.append(name) |
| | 1794 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 1795 | # look up which format was requested |
| | 1796 | reqrdr = self.ImportMenuId.get(event.GetId()) |
| | 1797 | rdlist = self.OnImportGeneric( |
| | 1798 | reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True) |
| | 1799 | if len(rdlist) == 0: return |
| | 1800 | self.CheckNotebook() |
| | 1801 | Iparm = None |
| | 1802 | lastIparmfile = '' |
| | 1803 | lastdatafile = '' |
| | 1804 | newHistList = [] |
| | 1805 | # lastVals = [] |
| | 1806 | self.EnablePlot = False |
| | 1807 | for rd in rdlist: |
| | 1808 | if 'Instrument Parameters' in rd.pwdparms: |
| | 1809 | Iparm1,Iparm2 = rd.pwdparms['Instrument Parameters'] |
| | 1810 | else: |
| | 1811 | # get instrument parameters for each dataset, unless already set |
| | 1812 | # if lastIparmfile: # is this histogram like previous? |
| | 1813 | # if lastVals != (rd.powderdata[0].min(),rd.powderdata[0].max(),len(rd.powderdata[0])): |
| | 1814 | # lastIparmfile = '' |
| | 1815 | Iparms = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile) |
| | 1816 | if not Iparms: #may have bailed out |
| | 1817 | Id = 0 |
| | 1818 | continue |
| | 1819 | Iparm1,Iparm2 = Iparms |
| | 1820 | if rd.repeat_instparm: |
| | 1821 | lastIparmfile = rd.instfile |
| | 1822 | # lastVals = (rd.powderdata[0].min(),rd.powderdata[0].max(),len(rd.powderdata[0])) |
| | 1823 | # override any keys in read instrument parameters with ones set in import |
| | 1824 | for key in Iparm1: |
| | 1825 | if key in rd.instdict: |
| | 1826 | Iparm1[key] = rd.instdict[key] |
| | 1827 | lastdatafile = rd.powderentry[0] |
| | 1828 | HistName = 'PWDR '+G2obj.StripUnicode(rd.idstring,'_') |
| | 1829 | # make new histogram names unique |
| | 1830 | if HistName in PWDRlist: |
| | 1831 | dlg = wx.MessageDialog(self,'Skip %s?'%(HistName),'Duplicate data name',wx.YES_NO) |
| | 1832 | try: |
| | 1833 | if dlg.ShowModal() == wx.ID_YES: |
| | 1834 | Id = 0 |
| | 1835 | continue |
| | 1836 | finally: |
| | 1837 | dlg.Destroy() |
| | 1838 | HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) |
| | 1839 | print('Read powder data '+HistName+ |
| | 1840 | ' from file '+rd.readfilename + |
| | 1841 | ' (format: '+ rd.formatName + |
| | 1842 | '). Inst parameters from '+rd.instmsg) |
| | 1843 | # data are read, now store them in the tree |
| | 1844 | Id = self.PatternTree.AppendItem(parent=self.root,text=HistName) |
| | 1845 | if 'T' in Iparm1['Type'][0]: |
| | 1846 | if not rd.clockWd and rd.GSAS: |
| | 1847 | rd.powderdata[0] *= 100. #put back the CW centideg correction |
| | 1848 | cw = np.diff(rd.powderdata[0]) |
| | 1849 | rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2. |
| | 1850 | if rd.GSAS: #NB: old GSAS wanted intensities*CW even if normalized! |
| | 1851 | npts = min(len(rd.powderdata[0]),len(rd.powderdata[1]),len(cw)) |
| | 1852 | rd.powderdata[1] = rd.powderdata[1][:npts]/cw[:npts] |
| | 1853 | rd.powderdata[2] = rd.powderdata[2][:npts]*cw[:npts]**2 #1/var=w at this point |
| | 1854 | else: #NB: from topas/fullprof type files |
| | 1855 | rd.powderdata[1] = rd.powderdata[1][:-1] |
| | 1856 | rd.powderdata[2] = rd.powderdata[2][:-1] |
| | 1857 | if 'Itype' in Iparm2: |
| | 1858 | Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0]) |
| | 1859 | Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1]) |
| | 1860 | rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin] |
| | 1861 | YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0]) |
| | 1862 | rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI |
| | 1863 | var = 1./rd.powderdata[2][Ibeg:Ifin] |
| | 1864 | var += WYI*rd.powderdata[1]**2 |
| | 1865 | var /= YI**2 |
| | 1866 | rd.powderdata[2] = 1./var |
| | 1867 | rd.powderdata[3] = np.zeros_like(rd.powderdata[0]) |
| | 1868 | rd.powderdata[4] = np.zeros_like(rd.powderdata[0]) |
| | 1869 | rd.powderdata[5] = np.zeros_like(rd.powderdata[0]) |
| | 1870 | Ymin = np.min(rd.powderdata[1]) |
| | 1871 | Ymax = np.max(rd.powderdata[1]) |
| | 1872 | valuesdict = { |
| | 1873 | 'wtFactor':1.0, |
| | 1874 | 'Dummy':False, |
| | 1875 | 'ranId':ran.randint(0,sys.maxint), |
| | 1876 | 'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax, |
| | 1877 | 'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax] |
| | 1878 | } |
| | 1879 | # apply user-supplied corrections to powder data |
| | 1880 | if 'CorrectionCode' in Iparm1: |
| | 1881 | print('Applying corrections from instprm file') |
| | 1882 | corr = Iparm1['CorrectionCode'][0] |
| | 1883 | try: |
| | 1884 | exec(corr) |
| | 1885 | print('done') |
| | 1886 | except Exception as err: |
| | 1887 | print(u'error: {}'.format(err)) |
| | 1888 | print('with commands -------------------') |
| | 1889 | print(corr) |
| | 1890 | print('---------------------------------') |
| | 1891 | finally: |
| | 1892 | del Iparm1['CorrectionCode'] |
| | 1893 | rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday |
| | 1894 | self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata]) |
| | 1895 | self.PatternTree.SetItemPyData( |
| | 1896 | self.PatternTree.AppendItem(Id,text='Comments'), |
| | 1897 | rd.comments) |
| | 1898 | Tmin = min(rd.powderdata[0]) |
| | 1899 | Tmax = max(rd.powderdata[0]) |
| | 1900 | Tmin1 = Tmin |
| | 1901 | if 'NT' in Iparm1['Type'][0] and G2lat.Pos2dsp(Iparm1,Tmin) < 0.4: |
| | 1902 | Tmin1 = G2lat.Dsp2pos(Iparm1,0.4) |
| | 1903 | self.PatternTree.SetItemPyData( |
| | 1904 | self.PatternTree.AppendItem(Id,text='Limits'), |
| | 1905 | rd.pwdparms.get('Limits',[(Tmin,Tmax),[Tmin1,Tmax]]) |
| | 1906 | ) |
| | 1907 | self.PatternId = GetPatternTreeItemId(self,Id,'Limits') |
| | 1908 | self.PatternTree.SetItemPyData( |
| | 1909 | self.PatternTree.AppendItem(Id,text='Background'), |
| | 1910 | rd.pwdparms.get('Background', |
| | 1911 | [['chebyschev',True,3,1.0,0.0,0.0],{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
| | 1912 | ) |
| | 1913 | self.PatternTree.SetItemPyData( |
| | 1914 | self.PatternTree.AppendItem(Id,text='Instrument Parameters'), |
| | 1915 | [Iparm1,Iparm2]) |
| | 1916 | self.PatternTree.SetItemPyData( |
| | 1917 | self.PatternTree.AppendItem(Id,text='Sample Parameters'), |
| | 1918 | rd.Sample) |
| | 1919 | self.PatternTree.SetItemPyData( |
| | 1920 | self.PatternTree.AppendItem(Id,text='Peak List') |
| | 1921 | ,{'peaks':[],'sigDict':{}}) |
| | 1922 | self.PatternTree.SetItemPyData( |
| | 1923 | self.PatternTree.AppendItem(Id,text='Index Peak List'), |
| | 1924 | [[],[]]) |
| | 1925 | self.PatternTree.SetItemPyData( |
| | 1926 | self.PatternTree.AppendItem(Id,text='Unit Cells List'), |
| | 1927 | []) |
| | 1928 | self.PatternTree.SetItemPyData( |
| | 1929 | self.PatternTree.AppendItem(Id,text='Reflection Lists'), |
| | 1930 | {}) |
| | 1931 | # if any Control values have been set, move them into tree |
| | 1932 | Controls = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,self.root, 'Controls')) |
| | 1933 | Controls.update(rd.Controls) |
| | 1934 | newHistList.append(HistName) |
| | 1935 | rd.repeat_instparm = False #clear the iparm reuse flag |
| | 1936 | else: |
| | 1937 | self.EnablePlot = True |
| | 1938 | if Id: |
| | 1939 | self.PatternTree.Expand(Id) |
| | 1940 | self.PatternTree.SelectItem(Id) |
| | 1941 | |
| | 1942 | if not newHistList: return # somehow, no new histograms |
| | 1943 | # make a list of phase names |
| | 1944 | phaseRIdList,usedHistograms = self.GetPhaseInfofromTree() |
| | 1945 | phaseNameList = usedHistograms.keys() # phase names in use |
| | 1946 | if not phaseNameList: return # no phases yet, nothing to do |
| | 1947 | header = 'Select phase(s) to link\nto the newly-read data:' |
| | 1948 | for Name in newHistList: |
| | 1949 | header += '\n '+str(Name) |
| | 1950 | |
| | 1951 | result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True) |
| | 1952 | if not result: return |
| | 1953 | # connect new phases to histograms |
| | 1954 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 1955 | if not sub: |
| | 1956 | raise Exception('ERROR -- why are there no phases here?') |
| | 1957 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 1958 | iph = -1 |
| | 1959 | while item: # loop over (new) phases |
| | 1960 | iph += 1 |
| | 1961 | data = self.PatternTree.GetItemPyData(item) |
| | 1962 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 1963 | if iph not in result: continue |
| | 1964 | generalData = data['General'] |
| | 1965 | SGData = generalData['SGData'] |
| | 1966 | UseList = data['Histograms'] |
| | 1967 | NShkl = len(G2spc.MustrainNames(SGData)) |
| | 1968 | NDij = len(G2spc.HStrainNames(SGData)) |
| | 1969 | for histoName in newHistList: |
| | 1970 | UseList[histoName] = SetDefaultDData('PWDR',histoName,NShkl=NShkl,NDij=NDij) |
| | 1971 | Id = GetPatternTreeItemId(self,self.root,histoName) |
| | 1972 | refList = self.PatternTree.GetItemPyData( |
| | 1973 | GetPatternTreeItemId(self,Id,'Reflection Lists')) |
| | 1974 | refList[generalData['Name']] = [] |
| | 1975 | self.EnableRefineCommand() |
| | 1976 | return # success |
| | 1977 | |
| | 1978 | def OnDummyPowder(self,event): |
| | 1979 | '''Called in response to Import/Powder Data/Simulate menu item |
| | 1980 | to create a Dummy powder diffraction data set. |
| | 1981 | |
| | 1982 | Reads an instrument parameter file and then gets input from the user |
| | 1983 | ''' |
| | 1984 | # get a list of existing histograms |
| | 1985 | PWDRlist = [] |
| | 1986 | if self.PatternTree.GetCount(): |
| | 1987 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 1988 | while item: |
| | 1989 | name = self.PatternTree.GetItemText(item) |
| | 1990 | if name.startswith('PWDR ') and name not in PWDRlist: |
| | 1991 | PWDRlist.append(name) |
| | 1992 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 1993 | # Initialize a base class reader |
| | 1994 | rd = G2obj.ImportPowderData( |
| | 1995 | extensionlist=tuple(), |
| | 1996 | strictExtension=False, |
| | 1997 | formatName = 'Simulate dataset', |
| | 1998 | longFormatName = 'Compute a simulated pattern') |
| | 1999 | rd.powderentry[0] = '' # no filename |
| | 2000 | # #self.powderentry[1] = pos # bank offset (N/A here) |
| | 2001 | rd.powderentry[2] = 1 # only one bank |
| | 2002 | rd.comments.append('This is a dummy dataset for powder pattern simulation') |
| | 2003 | self.CheckNotebook() |
| | 2004 | Iparm = None |
| | 2005 | lastdatafile = '' |
| | 2006 | self.zipfile = None |
| | 2007 | # get instrument parameters for it |
| | 2008 | Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, '', lastdatafile) |
| | 2009 | if 'T' in Iparm1['Type'][0]: |
| | 2010 | print('TOF simulation not supported yet') |
| | 2011 | return False |
| | 2012 | else: |
| | 2013 | # need to get name, 2theta start, end, step |
| | 2014 | rd.idstring = ' CW' |
| | 2015 | if 'X' in Iparm1['Type'][0]: |
| | 2016 | rd.idstring = 'CW x-ray simulation' |
| | 2017 | else: |
| | 2018 | rd.idstring = 'CW neutron simulation' |
| | 2019 | # base initial range on wavelength |
| | 2020 | wave = Iparm1.get('Lam') |
| | 2021 | if wave: |
| | 2022 | wave = wave[0] |
| | 2023 | else: |
| | 2024 | wave = Iparm1.get('Lam1') |
| | 2025 | if wave: |
| | 2026 | wave = wave[0] |
| | 2027 | N = 0 |
| | 2028 | while (N < 3): # insist on a dataset with a few points |
| | 2029 | names = ('dataset name', 'start angle', 'end angle', 'step size') |
| | 2030 | if not wave or wave < 1.0: |
| | 2031 | inp = [rd.idstring, 10.,40.,0.005] # see names for what's what |
| | 2032 | else: |
| | 2033 | inp = [rd.idstring, 10.,80.,0.01] # see names for what's what |
| | 2034 | dlg = G2G.ScrolledMultiEditor( |
| | 2035 | self,[inp] * len(inp),range(len(inp)),names, |
| | 2036 | header='Enter simulation name and range', |
| | 2037 | minvals=(None,0.001,0.001,0.0001), |
| | 2038 | maxvals=(None,180.,180.,.1), |
| | 2039 | sizevals=((225,-1),) |
| | 2040 | ) |
| | 2041 | dlg.CenterOnParent() |
| | 2042 | if dlg.ShowModal() == wx.ID_OK: |
| | 2043 | if inp[1] > inp[2]: |
| | 2044 | end,start,step = inp[1:] |
| | 2045 | else: |
| | 2046 | start,end,step = inp[1:] |
| | 2047 | step = abs(step) |
| | 2048 | else: |
| | 2049 | return False |
| | 2050 | N = int((end-start)/step)+1 |
| | 2051 | x = np.linspace(start,end,N,True) |
| | 2052 | N = len(x) |
| | 2053 | rd.powderdata = [ |
| | 2054 | np.array(x), # x-axis values |
| | 2055 | np.zeros_like(x), # powder pattern intensities |
| | 2056 | np.ones_like(x), # 1/sig(intensity)^2 values (weights) |
| | 2057 | np.zeros_like(x), # calc. intensities (zero) |
| | 2058 | np.zeros_like(x), # calc. background (zero) |
| | 2059 | np.zeros_like(x), # obs-calc profiles |
| | 2060 | ] |
| | 2061 | Tmin = rd.powderdata[0][0] |
| | 2062 | Tmax = rd.powderdata[0][-1] |
| | 2063 | # data are read, now store them in the tree |
| | 2064 | HistName = inp[0] |
| | 2065 | HistName = 'PWDR '+HistName |
| | 2066 | HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique |
| | 2067 | Id = self.PatternTree.AppendItem(parent=self.root,text=HistName) |
| | 2068 | Ymin = np.min(rd.powderdata[1]) |
| | 2069 | Ymax = np.max(rd.powderdata[1]) |
| | 2070 | valuesdict = { |
| | 2071 | 'wtFactor':1.0, |
| | 2072 | 'Dummy':True, |
| | 2073 | 'ranId':ran.randint(0,sys.maxint), |
| | 2074 | 'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax, |
| | 2075 | 'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax] |
| | 2076 | } |
| | 2077 | self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata]) |
| | 2078 | self.PatternTree.SetItemPyData( |
| | 2079 | self.PatternTree.AppendItem(Id,text='Comments'), |
| | 2080 | rd.comments) |
| | 2081 | self.PatternTree.SetItemPyData( |
| | 2082 | self.PatternTree.AppendItem(Id,text='Limits'), |
| | 2083 | [(Tmin,Tmax),[Tmin,Tmax]]) |
| | 2084 | self.PatternId = GetPatternTreeItemId(self,Id,'Limits') |
| | 2085 | self.PatternTree.SetItemPyData( |
| | 2086 | self.PatternTree.AppendItem(Id,text='Background'), |
| | 2087 | [['chebyschev',True,3,1.0,0.0,0.0], |
| | 2088 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
| | 2089 | self.PatternTree.SetItemPyData( |
| | 2090 | self.PatternTree.AppendItem(Id,text='Instrument Parameters'), |
| | 2091 | [Iparm1,Iparm2]) |
| | 2092 | self.PatternTree.SetItemPyData( |
| | 2093 | self.PatternTree.AppendItem(Id,text='Sample Parameters'), |
| | 2094 | rd.Sample) |
| | 2095 | self.PatternTree.SetItemPyData( |
| | 2096 | self.PatternTree.AppendItem(Id,text='Peak List') |
| | 2097 | ,{'peaks':[],'sigDict':{}}) |
| | 2098 | self.PatternTree.SetItemPyData( |
| | 2099 | self.PatternTree.AppendItem(Id,text='Index Peak List'), |
| | 2100 | [[],[]]) |
| | 2101 | self.PatternTree.SetItemPyData( |
| | 2102 | self.PatternTree.AppendItem(Id,text='Unit Cells List'), |
| | 2103 | []) |
| | 2104 | self.PatternTree.SetItemPyData( |
| | 2105 | self.PatternTree.AppendItem(Id,text='Reflection Lists'), |
| | 2106 | {}) |
| | 2107 | self.PatternTree.Expand(Id) |
| | 2108 | self.PatternTree.SelectItem(Id) |
| | 2109 | print(u'Added simulation powder data {}'.format(HistName)+ |
| | 2110 | ' with parameters from {}'.format(rd.instmsg)) |
| | 2111 | |
| | 2112 | # make a list of phase names |
| | 2113 | phaseRIdList,usedHistograms = self.GetPhaseInfofromTree() |
| | 2114 | phaseNameList = usedHistograms.keys() # phase names in use |
| | 2115 | if not phaseNameList: return # no phases yet, nothing to do |
| | 2116 | header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:' |
| | 2117 | result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True) |
| | 2118 | if not result: return |
| | 2119 | # connect new phases to histograms |
| | 2120 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 2121 | if not sub: |
| | 2122 | raise Exception('ERROR -- why are there no phases here?') |
| | 2123 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 2124 | iph = -1 |
| | 2125 | while item: # loop over (new) phases |
| | 2126 | iph += 1 |
| | 2127 | data = self.PatternTree.GetItemPyData(item) |
| | 2128 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 2129 | if iph not in result: continue |
| | 2130 | generalData = data['General'] |
| | 2131 | SGData = generalData['SGData'] |
| | 2132 | UseList = data['Histograms'] |
| | 2133 | NShkl = len(G2spc.MustrainNames(SGData)) |
| | 2134 | NDij = len(G2spc.HStrainNames(SGData)) |
| | 2135 | UseList[HistName] = SetDefaultDData('PWDR',HistName,NShkl=NShkl,NDij=NDij) |
| | 2136 | Id = GetPatternTreeItemId(self,self.root,HistName) |
| | 2137 | refList = self.PatternTree.GetItemPyData( |
| | 2138 | GetPatternTreeItemId(self,Id,'Reflection Lists')) |
| | 2139 | refList[generalData['Name']] = [] |
| | 2140 | self.EnableRefineCommand() |
| | 2141 | return # success |
| | 2142 | |
| | 2143 | def OnPreferences(self,event): |
| | 2144 | 'Edit the GSAS-II configuration variables' |
| | 2145 | dlg = G2G.SelectConfigSetting(self) |
| | 2146 | dlg.ShowModal() == wx.ID_OK |
| | 2147 | dlg.Destroy() |
| | 2148 | |
| | 2149 | def _Add_ImportMenu_smallangle(self,parent): |
| | 2150 | '''configure the Small Angle Data menus accord to the readers found in _init_Imports |
| | 2151 | ''' |
| | 2152 | submenu = wx.Menu() |
| | 2153 | item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data', |
| | 2154 | submenu, help='Import small angle data') |
| | 2155 | for reader in self.ImportSmallAngleReaderlist: |
| | 2156 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 2157 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 2158 | self.ImportMenuId[item.GetId()] = reader |
| | 2159 | self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId()) |
| | 2160 | # item = submenu.Append(wx.ID_ANY, |
| | 2161 | # help='Import small angle data, use file to try to determine format', |
| | 2162 | # kind=wx.ITEM_NORMAL,text='guess format from file') |
| | 2163 | # self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId()) |
| | 2164 | |
| | 2165 | def OnImportSmallAngle(self,event): |
| | 2166 | '''Called in response to an Import/Small Angle Data/... menu item |
| | 2167 | to read a small angle diffraction data set. |
| | 2168 | dict self.ImportMenuId is used to look up the specific |
| | 2169 | reader item associated with the menu item, which will be |
| | 2170 | None for the last menu item, which is the "guess" option |
| | 2171 | where all appropriate formats will be tried. |
| | 2172 | |
| | 2173 | ''' |
| | 2174 | |
| | 2175 | def GetSASDIparm(reader): |
| | 2176 | parm = reader.instdict |
| | 2177 | Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'], |
| | 2178 | parm['wave'],0],'Azimuth':[0.,0.,0]} |
| | 2179 | return Iparm,{} |
| 1156 | | self.panel.Destroy() |
| 1157 | | self.panel = wxscroll.ScrolledPanel(self,style = wx.DEFAULT_DIALOG_STYLE) |
| 1158 | | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| 1159 | | mainSizer.Add(wx.StaticText(self.panel,-1,'H atom add controls for phase %s:'%(phase['General']['Name'])), |
| 1160 | | 0,wx.LEFT|wx.TOP,10) |
| 1161 | | mainSizer.Add(wx.StaticText(self.panel,-1,'NB: Check selections as they may not be correct'),0,WACV|wx.LEFT,10) |
| 1162 | | mainSizer.Add(wx.StaticText(self.panel,-1," Atom: Add # H's Use: Neighbors, dist"),0,wx.TOP|wx.LEFT,5) |
| 1163 | | nHatms = ['0','1','2','3'] |
| 1164 | | dataSizer = wx.FlexGridSizer(0,3,0,0) |
| 1165 | | Indx = {} |
| 1166 | | for inei,neigh in enumerate(Neigh): |
| 1167 | | dataSizer.Add(wx.StaticText(self.panel,-1,' %s: '%(neigh[0])),0,WACV) |
| 1168 | | nH = 1 #for O atom |
| 1169 | | if 'C' in neigh[0] or 'N' in neigh[0]: |
| 1170 | | nH = 4-len(neigh[1][0]) |
| 1171 | | checks = wx.BoxSizer(wx.HORIZONTAL) |
| 1172 | | Ids = [] |
| 1173 | | for i in range(nH+1): |
| 1174 | | nHs = wx.CheckBox(self.panel,-1,label=nHatms[i]) |
| 1175 | | if i == neigh[2]: |
| 1176 | | nHs.SetValue(True) |
| 1177 | | Indx[nHs.GetId()] = [inei,i] |
| 1178 | | Ids.append(nHs) |
| 1179 | | nHs.Bind(wx.EVT_CHECKBOX, OnHSelect) |
| 1180 | | checks.Add(nHs,0,WACV) |
| 1181 | | Indx[inei] = Ids |
| 1182 | | dataSizer.Add(checks,0,WACV) |
| 1183 | | lineSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 1184 | | for ib,bond in enumerate(neigh[1][0]): |
| 1185 | | Bond = wx.CheckBox(self.panel,-1,label=': %s, %.3f'%(bond[0],bond[1])) |
| 1186 | | Bond.SetValue(bond[2]) |
| 1187 | | Indx[Bond.GetId()] = [inei,ib] |
| 1188 | | Bond.Bind(wx.EVT_CHECKBOX,OnBond) |
| 1189 | | lineSizer.Add(Bond,0,WACV) |
| 1190 | | dataSizer.Add(lineSizer,0,WACV|wx.RIGHT,10) |
| 1191 | | mainSizer.Add(dataSizer,0,wx.LEFT,5) |
| 1192 | | |
| 1193 | | CancelBtn = wx.Button(self.panel,-1,'Cancel') |
| 1194 | | CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| 1195 | | OkBtn = wx.Button(self.panel,-1,'Ok') |
| 1196 | | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| 1197 | | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| 1198 | | btnSizer.Add((20,20),1) |
| 1199 | | btnSizer.Add(OkBtn) |
| 1200 | | btnSizer.Add((20,20),1) |
| 1201 | | btnSizer.Add(CancelBtn) |
| 1202 | | btnSizer.Add((20,20),1) |
| 1203 | | mainSizer.Add(btnSizer,0,wx.BOTTOM|wx.TOP, 10) |
| 1204 | | self.panel.SetSizer(mainSizer) |
| 1205 | | size = np.array(self.GetSize()) |
| 1206 | | self.panel.SetupScrolling() |
| 1207 | | self.panel.SetAutoLayout(1) |
| 1208 | | size = [size[0]-5,size[1]-20] #this fiddling is needed for older wx! |
| 1209 | | self.panel.SetSize(size) |
| 1210 | | |
| 1211 | | def GetData(self): |
| 1212 | | 'Returns the values from the dialog' |
| 1213 | | for neigh in self.Neigh: |
| 1214 | | for ibond,bond in enumerate(neigh[1][0]): |
| 1215 | | if not bond[2]: |
| 1216 | | neigh[1][1][1][ibond] = 0 #deselected bond |
| 1217 | | neigh[1][1][1] = [a for a in neigh[1][1][1] if a] |
| 1218 | | return self.Neigh #has #Hs to add for each entry |
| 1219 | | |
| 1220 | | def OnOk(self,event): |
| 1221 | | 'Called when the OK button is pressed' |
| 1222 | | parent = self.GetParent() |
| 1223 | | parent.Raise() |
| 1224 | | self.EndModal(wx.ID_OK) |
| 1225 | | |
| 1226 | | def OnCancel(self,event): |
| 1227 | | parent = self.GetParent() |
| 1228 | | parent.Raise() |
| 1229 | | self.EndModal(wx.ID_CANCEL) |
| | 2378 | if not newHistList: return # somehow, no new histograms |
| | 2379 | return # success |
| | 2380 | |
| | 2381 | def _Add_ImportMenu_PDF(self,parent): |
| | 2382 | '''configure the PDF Data menus accord to the readers found in _init_Imports |
| | 2383 | ''' |
| | 2384 | submenu = wx.Menu() |
| | 2385 | item = parent.AppendMenu(wx.ID_ANY, 'PDF G(R) Data', |
| | 2386 | submenu, help='Import PDF G(R) data') |
| | 2387 | for reader in self.ImportPDFReaderlist: |
| | 2388 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
| | 2389 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
| | 2390 | self.ImportMenuId[item.GetId()] = reader |
| | 2391 | self.Bind(wx.EVT_MENU, self.OnImportPDF, id=item.GetId()) |
| | 2392 | # item = submenu.Append(wx.ID_ANY, |
| | 2393 | # help='Import reflectometry data, use file to try to determine format', |
| | 2394 | # kind=wx.ITEM_NORMAL,text='guess format from file') |
| | 2395 | # self.Bind(wx.EVT_MENU, self.OnImportReflectometry, id=item.GetId()) |
| | 2396 | |
| | 2397 | def OnImportPDF(self,event): |
| | 2398 | '''Called in response to an Import/PDF G(R) Data/... menu item |
| | 2399 | to read a PDF G(R) data set. |
| | 2400 | dict self.ImportMenuId is used to look up the specific |
| | 2401 | reader item associated with the menu item, which will be |
| | 2402 | None for the last menu item, which is the "guess" option |
| | 2403 | where all appropriate formats will be tried. |
| | 2404 | |
| | 2405 | ''' |
| | 2406 | |
| | 2407 | # get a list of existing histograms |
| | 2408 | PDFlist = [] |
| | 2409 | if self.PatternTree.GetCount(): |
| | 2410 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 2411 | while item: |
| | 2412 | name = self.PatternTree.GetItemText(item) |
| | 2413 | if name.startswith('PDF ') and name not in PDFlist: |
| | 2414 | PDFlist.append(name) |
| | 2415 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 2416 | # look up which format was requested |
| | 2417 | reqrdr = self.ImportMenuId.get(event.GetId()) |
| | 2418 | rdlist = self.OnImportGeneric( |
| | 2419 | reqrdr,self.ImportPDFReaderlist,'PDF G(R) Data',multiple=True) |
| | 2420 | if len(rdlist) == 0: return |
| | 2421 | self.CheckNotebook() |
| | 2422 | newHistList = [] |
| | 2423 | self.EnablePlot = False |
| | 2424 | for rd in rdlist: |
| | 2425 | HistName = rd.idstring |
| | 2426 | HistName = 'PDF '+HistName |
| | 2427 | # make new histogram names unique |
| | 2428 | HistName = G2obj.MakeUniqueLabel(HistName,PDFlist) |
| | 2429 | print 'Read PDF G(R) data '+HistName+ \ |
| | 2430 | ' from file '+self.lastimport |
| | 2431 | # data are read, now store them in the tree |
| | 2432 | Id = self.PatternTree.AppendItem(self.root,text=HistName) |
| | 2433 | Ymin = np.min(rd.pdfdata[1]) |
| | 2434 | Ymax = np.max(rd.pdfdata[1]) |
| | 2435 | valuesdict = { |
| | 2436 | 'wtFactor':1.0,'Dummy':False,'ranId':ran.randint(0,sys.maxint), |
| | 2437 | 'Offset':[0.0,0.0],'delOffset':0.02*Ymax, |
| | 2438 | 'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax] |
| | 2439 | } |
| | 2440 | self.PatternTree.SetItemPyData( |
| | 2441 | self.PatternTree.AppendItem(Id,text='PDF Controls'), |
| | 2442 | {'G(R)':[valuesdict,rd.pdfdata,HistName],'diffGRname':'','diffMult':1.0}) |
| | 2443 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Peaks'), |
| | 2444 | {'Limits':[1.,5.],'Background':[2,[0.,-0.2*np.pi],False],'Peaks':[]}) |
| | 2445 | else: |
| | 2446 | self.EnablePlot = True |
| | 2447 | self.PatternTree.Expand(Id) |
| | 2448 | self.PatternTree.SelectItem(Id) |
| | 2449 | |
| | 2450 | if not newHistList: return # somehow, no new histograms |
| | 2451 | return # success |
| | 2452 | |
| | 2453 | ############################################################################### |
| | 2454 | #Command logging |
| | 2455 | ############################################################################### |
| | 2456 | |
| | 2457 | def OnMacroRecordStatus(self,event,setvalue=None): |
| | 2458 | '''Called when the record macro menu item is used which toggles the |
| | 2459 | value. Alternately a value to be set can be provided. Note that this |
| | 2460 | routine is made more complex because on the Mac there are lots of menu |
| | 2461 | items (listed in self.MacroStatusList) and this loops over all of them. |
| | 2462 | ''' |
| | 2463 | nextvalue = log.ShowLogStatus() != True |
| | 2464 | if setvalue is not None: |
| | 2465 | nextvalue = setvalue |
| | 2466 | if nextvalue: |
| | 2467 | log.LogOn() |
| | 2468 | set2 = True |
| | 2469 | else: |
| | 2470 | log.LogOff() |
| | 2471 | set2 = False |
| | 2472 | for menuitem in self.MacroStatusList: |
| | 2473 | menuitem.Check(set2) |
| | 2474 | |
| | 2475 | def _init_Macro(self): |
| | 2476 | '''Define the items in the macro menu. |
| | 2477 | ''' |
| | 2478 | menu = self.MacroMenu |
| | 2479 | item = menu.Append( |
| | 2480 | help='Start or stop recording of menu actions, etc.', id=wx.ID_ANY, |
| | 2481 | kind=wx.ITEM_CHECK,text='Record actions') |
| | 2482 | self.MacroStatusList.append(item) |
| | 2483 | item.Check(log.ShowLogStatus()) |
| | 2484 | self.Bind(wx.EVT_MENU, self.OnMacroRecordStatus, item) |
| | 2485 | |
| | 2486 | # this may only be of value for development work |
| | 2487 | item = menu.Append( |
| | 2488 | help='Show logged commands', id=wx.ID_ANY, |
| | 2489 | kind=wx.ITEM_NORMAL,text='Show log') |
| | 2490 | def OnShowLog(event): |
| | 2491 | print 70*'=' |
| | 2492 | print 'List of logged actions' |
| | 2493 | for i,line in enumerate(log.G2logList): |
| | 2494 | if line: print i,line |
| | 2495 | print 70*'=' |
| | 2496 | self.Bind(wx.EVT_MENU, OnShowLog, item) |
| | 2497 | |
| | 2498 | item = menu.Append( |
| | 2499 | help='Clear logged commands', id=wx.ID_ANY, |
| | 2500 | kind=wx.ITEM_NORMAL,text='Clear log') |
| | 2501 | def OnClearLog(event): log.G2logList=[None] |
| | 2502 | self.Bind(wx.EVT_MENU, OnClearLog, item) |
| | 2503 | |
| | 2504 | item = menu.Append( |
| | 2505 | help='Save logged commands to file', id=wx.ID_ANY, |
| | 2506 | kind=wx.ITEM_NORMAL,text='Save log') |
| | 2507 | def OnSaveLog(event): |
| | 2508 | import cPickle |
| | 2509 | defnam = os.path.splitext( |
| | 2510 | os.path.split(self.GSASprojectfile)[1] |
| | 2511 | )[0]+'.gcmd' |
| | 2512 | dlg = wx.FileDialog(self, |
| | 2513 | 'Choose an file to save past actions', '.', defnam, |
| | 2514 | 'GSAS-II cmd output (*.gcmd)|*.gcmd', |
| | 2515 | wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
| | 2516 | dlg.CenterOnParent() |
| | 2517 | try: |
| | 2518 | if dlg.ShowModal() == wx.ID_OK: |
| | 2519 | filename = dlg.GetPath() |
| | 2520 | # make sure extension is correct |
| | 2521 | filename = os.path.splitext(filename)[0]+'.gcmd' |
| | 2522 | else: |
| | 2523 | filename = None |
| | 2524 | finally: |
| | 2525 | dlg.Destroy() |
| | 2526 | if filename: |
| | 2527 | fp = open(filename,'wb') |
| | 2528 | fp.write(str(len(log.G2logList)-1)+'\n') |
| | 2529 | for item in log.G2logList: |
| | 2530 | if item: cPickle.dump(item,fp) |
| | 2531 | fp.close() |
| | 2532 | self.Bind(wx.EVT_MENU, OnSaveLog, item) |
| | 2533 | |
| | 2534 | item = menu.Append( |
| | 2535 | help='Load logged commands from file', id=wx.ID_ANY, |
| | 2536 | kind=wx.ITEM_NORMAL,text='Load log') |
| | 2537 | def OnLoadLog(event): |
| | 2538 | # this appends. Perhaps we should ask to clear? |
| | 2539 | import cPickle |
| | 2540 | defnam = os.path.splitext( |
| | 2541 | os.path.split(self.GSASprojectfile)[1] |
| | 2542 | )[0]+'.gcmd' |
| | 2543 | dlg = wx.FileDialog(self, |
| | 2544 | 'Choose an file to read saved actions', '.', defnam, |
| | 2545 | 'GSAS-II cmd output (*.gcmd)|*.gcmd', |
| | 2546 | wx.OPEN) |
| | 2547 | dlg.CenterOnParent() |
| | 2548 | try: |
| | 2549 | if dlg.ShowModal() == wx.ID_OK: |
| | 2550 | filename = dlg.GetPath() |
| | 2551 | # make sure extension is correct |
| | 2552 | filename = os.path.splitext(filename)[0]+'.gcmd' |
| | 2553 | else: |
| | 2554 | filename = None |
| | 2555 | finally: |
| | 2556 | dlg.Destroy() |
| | 2557 | if filename and os.path.exists(filename): |
| | 2558 | fp = open(filename,'rb') |
| | 2559 | lines = fp.readline() |
| | 2560 | for i in range(int(lines)): |
| | 2561 | log.G2logList.append(cPickle.load(fp)) |
| | 2562 | fp.close() |
| | 2563 | self.Bind(wx.EVT_MENU, OnLoadLog, item) |
| | 2564 | |
| | 2565 | item = menu.Append( |
| | 2566 | help='Replay saved commands', id=wx.ID_ANY, |
| | 2567 | kind=wx.ITEM_NORMAL,text='Replay log') |
| | 2568 | self.Bind(wx.EVT_MENU, log.ReplayLog, item) |
| | 2569 | |
| | 2570 | def _init_Exports(self,menu): |
| | 2571 | '''Find exporter routines and add them into menus |
| | 2572 | ''' |
| | 2573 | # set up the top-level menus |
| | 2574 | projectmenu = wx.Menu() |
| | 2575 | item = menu.AppendMenu( |
| | 2576 | wx.ID_ANY, 'Entire project as', |
| | 2577 | projectmenu, help='Export entire project') |
| | 2578 | |
| | 2579 | phasemenu = wx.Menu() |
| | 2580 | item = menu.AppendMenu( |
| | 2581 | wx.ID_ANY, 'Phase as', |
| | 2582 | phasemenu, help='Export phase or sometimes phases') |
| | 2583 | |
| | 2584 | powdermenu = wx.Menu() |
| | 2585 | item = menu.AppendMenu( |
| | 2586 | wx.ID_ANY, 'Powder data as', |
| | 2587 | powdermenu, help='Export powder diffraction histogram(s)') |
| | 2588 | |
| | 2589 | singlemenu = wx.Menu() |
| | 2590 | item = menu.AppendMenu( |
| | 2591 | wx.ID_ANY, 'Single crystal data as', |
| | 2592 | singlemenu, help='Export single crystal histogram(s)') |
| | 2593 | |
| | 2594 | imagemenu = wx.Menu() |
| | 2595 | item = menu.AppendMenu( |
| | 2596 | wx.ID_ANY, 'Image data as', |
| | 2597 | imagemenu, help='Export powder image(s) data') |
| | 2598 | |
| | 2599 | mapmenu = wx.Menu() |
| | 2600 | item = menu.AppendMenu( |
| | 2601 | wx.ID_ANY, 'Maps as', |
| | 2602 | mapmenu, help='Export density map(s)') |
| | 2603 | |
| | 2604 | # pdfmenu = wx.Menu() |
| | 2605 | # item = menu.AppendMenu( |
| | 2606 | # wx.ID_ANY, 'PDFs as', |
| | 2607 | # pdfmenu, help='Export pair distribution function(s)') |
| | 2608 | |
| | 2609 | # find all the exporter files |
| | 2610 | if not self.exporterlist: # this only needs to be done once |
| | 2611 | pathlist = sys.path |
| | 2612 | filelist = [] |
| | 2613 | for path in pathlist: |
| | 2614 | for filename in glob.iglob(os.path.join(path,"G2export*.py")): |
| | 2615 | filelist.append(filename) |
| | 2616 | filelist = sorted(list(set(filelist))) # remove duplicates |
| | 2617 | # go through the routines and import them, saving objects that |
| | 2618 | # have export routines (method Exporter) |
| | 2619 | for filename in filelist: |
| | 2620 | path,rootname = os.path.split(filename) |
| | 2621 | pkg = os.path.splitext(rootname)[0] |
| | 2622 | # try: |
| | 2623 | fp = None |
| | 2624 | fp, fppath,desc = imp.find_module(pkg,[path,]) |
| | 2625 | pkg = imp.load_module(pkg,fp,fppath,desc) |
| | 2626 | for clss in inspect.getmembers(pkg): # find classes defined in package |
| | 2627 | if clss[0].startswith('_'): continue |
| | 2628 | if inspect.isclass(clss[1]): |
| | 2629 | # check if we have the required methods |
| | 2630 | for m in 'Exporter','loadParmDict': |
| | 2631 | if not hasattr(clss[1],m): break |
| | 2632 | if not callable(getattr(clss[1],m)): break |
| | 2633 | else: |
| | 2634 | exporter = clss[1](self) # create an export instance |
| | 2635 | self.exporterlist.append(exporter) |
| | 2636 | # except AttributeError: |
| | 2637 | # print 'Import_'+errprefix+': Attribute Error'+str(filename) |
| | 2638 | # pass |
| | 2639 | # except ImportError: |
| | 2640 | # print 'Import_'+errprefix+': Error importing file'+str(filename) |
| | 2641 | # pass |
| | 2642 | if fp: fp.close() |
| | 2643 | # Add submenu item(s) for each Exporter by its self-declared type (can be more than one) |
| | 2644 | for obj in self.exporterlist: |
| | 2645 | #print 'exporter',obj |
| | 2646 | for typ in obj.exporttype: |
| | 2647 | if typ == "project": |
| | 2648 | submenu = projectmenu |
| | 2649 | elif typ == "phase": |
| | 2650 | submenu = phasemenu |
| | 2651 | elif typ == "powder": |
| | 2652 | submenu = powdermenu |
| | 2653 | elif typ == "single": |
| | 2654 | submenu = singlemenu |
| | 2655 | elif typ == "image": |
| | 2656 | submenu = imagemenu |
| | 2657 | elif typ == "map": |
| | 2658 | submenu = mapmenu |
| | 2659 | # elif typ == "pdf": |
| | 2660 | # submenu = pdfmenu |
| | 2661 | else: |
| | 2662 | print("Error, unknown type in "+str(obj)) |
| | 2663 | break |
| | 2664 | item = submenu.Append( |
| | 2665 | wx.ID_ANY, |
| | 2666 | help=obj.longFormatName, |
| | 2667 | kind=wx.ITEM_NORMAL, |
| | 2668 | text=obj.formatName) |
| | 2669 | self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId()) |
| | 2670 | self.ExportLookup[item.GetId()] = typ # lookup table for submenu item |
| | 2671 | item = imagemenu.Append(wx.ID_ANY, |
| | 2672 | help='Export image controls and masks for multiple images', |
| | 2673 | kind=wx.ITEM_NORMAL, |
| | 2674 | text='Multiple image controls and masks') |
| | 2675 | self.Bind(wx.EVT_MENU, self.OnSaveMultipleImg, id=item.GetId()) |
| | 2676 | #code to debug an Exporter. hard-code the routine below, to allow a reload before use |
| | 2677 | # def DebugExport(event): |
| | 2678 | # print 'start reload' |
| | 2679 | # reload(G2IO) |
| | 2680 | # import G2export_pwdr as dev |
| | 2681 | # reload(dev) |
| | 2682 | # dev.ExportPowderFXYE(self).Exporter(event) |
| | 2683 | # item = menu.Append( |
| | 2684 | # wx.ID_ANY,kind=wx.ITEM_NORMAL, |
| | 2685 | # help="debug exporter",text="test Export FXYE") |
| | 2686 | # self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId()) |
| | 2687 | # # #self.ExportLookup[item.GetId()] = 'image' |
| | 2688 | # self.ExportLookup[item.GetId()] = 'powder' |
| | 2689 | |
| | 2690 | ############################################################################### |
| | 2691 | # Exporters |
| | 2692 | ############################################################################### |
| | 2693 | |
| | 2694 | def _Add_ExportMenuItems(self,parent): |
| | 2695 | # item = parent.Append( |
| | 2696 | # help='Select PWDR item to enable',id=wx.ID_ANY, |
| | 2697 | # kind=wx.ITEM_NORMAL, |
| | 2698 | # text='Export Powder Patterns...') |
| | 2699 | # self.ExportPattern.append(item) |
| | 2700 | # item.Enable(False) |
| | 2701 | # self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId()) |
| | 2702 | |
| | 2703 | item = parent.Append( |
| | 2704 | help='',id=wx.ID_ANY, |
| | 2705 | kind=wx.ITEM_NORMAL, |
| | 2706 | text='Export All Peak Lists...') |
| | 2707 | self.ExportPeakList.append(item) |
| | 2708 | item.Enable(True) |
| | 2709 | self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId()) |
| | 2710 | |
| | 2711 | item = parent.Append( |
| | 2712 | help='',id=wx.ID_ANY, |
| | 2713 | kind=wx.ITEM_NORMAL, |
| | 2714 | text='Export HKLs...') |
| | 2715 | self.ExportHKL.append(item) |
| | 2716 | self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId()) |
| | 2717 | |
| | 2718 | item = parent.Append( |
| | 2719 | help='Select PDF item to enable', |
| | 2720 | id=wx.ID_ANY, |
| | 2721 | kind=wx.ITEM_NORMAL, |
| | 2722 | text='Export PDF...') |
| | 2723 | self.ExportPDF.append(item) |
| | 2724 | item.Enable(False) |
| | 2725 | self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId()) |
| | 2726 | |
| | 2727 | def FillMainMenu(self,menubar,addhelp=True): |
| | 2728 | '''Define contents of the main GSAS-II menu for the (main) data tree window. |
| | 2729 | For the mac, this is also called for the data item windows as well so that |
| | 2730 | the main menu items are data menu as well. |
| | 2731 | ''' |
| | 2732 | File = wx.Menu(title='') |
| | 2733 | menubar.Append(menu=File, title='&File') |
| | 2734 | self._Add_FileMenuItems(File) |
| | 2735 | Data = wx.Menu(title='') |
| | 2736 | menubar.Append(menu=Data, title='Data') |
| | 2737 | self._Add_DataMenuItems(Data) |
| | 2738 | Calculate = wx.Menu(title='') |
| | 2739 | menubar.Append(menu=Calculate, title='&Calculate') |
| | 2740 | self._Add_CalculateMenuItems(Calculate) |
| | 2741 | Import = wx.Menu(title='') |
| | 2742 | menubar.Append(menu=Import, title='Import') |
| | 2743 | self._Add_ImportMenu_Image(Import) |
| | 2744 | self._Add_ImportMenu_Phase(Import) |
| | 2745 | self._Add_ImportMenu_powder(Import) |
| | 2746 | self._Add_ImportMenu_Sfact(Import) |
| | 2747 | self._Add_ImportMenu_smallangle(Import) |
| | 2748 | self._Add_ImportMenu_reflectometry(Import) |
| | 2749 | self._Add_ImportMenu_PDF(Import) |
| | 2750 | |
| | 2751 | #====================================================================== |
| | 2752 | # Code to help develop/debug an importer, much is hard-coded below |
| | 2753 | # but module is reloaded before each use, allowing faster testing |
| | 2754 | # def DebugImport(event): |
| | 2755 | # print 'start reload' |
| | 2756 | # import G2phase_ISO as dev |
| | 2757 | # reload(dev) |
| | 2758 | # rd = dev.ISODISTORTPhaseReader() |
| | 2759 | # self.ImportMenuId[event.GetId()] = rd |
| | 2760 | # self.OnImportPhase(event) |
| | 2761 | # or ---------------------------------------------------------------------- |
| | 2762 | #self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader') |
| | 2763 | # special debug code |
| | 2764 | # or ---------------------------------------------------------------------- |
| | 2765 | # filename = '/Users/toby/projects/branton/subgroup_cif.txt' |
| | 2766 | # fp = open(filename,'Ur') |
| | 2767 | # if not rd.ContentsValidator(fp): |
| | 2768 | # print 'not validated' |
| | 2769 | # # make a list of used phase ranId's |
| | 2770 | # phaseRIdList = [] |
| | 2771 | # sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 2772 | # if sub: |
| | 2773 | # item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 2774 | # while item: |
| | 2775 | # phaseName = self.PatternTree.GetItemText(item) |
| | 2776 | # ranId = self.PatternTree.GetItemPyData(item).get('ranId') |
| | 2777 | # if ranId: phaseRIdList.append(ranId) |
| | 2778 | # item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 2779 | # if rd.Reader(filename,fp,usedRanIdList=phaseRIdList): |
| | 2780 | # print 'read OK' |
| | 2781 | # item = Import.Append( |
| | 2782 | # wx.ID_ANY,kind=wx.ITEM_NORMAL, |
| | 2783 | # help="debug importer",text="test importer") |
| | 2784 | # self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId()) |
| | 2785 | #====================================================================== |
| | 2786 | self.ExportMenu = wx.Menu(title='') |
| | 2787 | menubar.Append(menu=self.ExportMenu, title='Export') |
| | 2788 | self._init_Exports(self.ExportMenu) |
| | 2789 | self._Add_ExportMenuItems(self.ExportMenu) |
| | 2790 | if GSASIIpath.GetConfigValue('Enable_logging'): |
| | 2791 | self.MacroMenu = wx.Menu(title='') |
| | 2792 | menubar.Append(menu=self.MacroMenu, title='Macro') |
| | 2793 | self._init_Macro() |
| | 2794 | if addhelp: |
| | 2795 | HelpMenu=G2G.MyHelp(self,includeTree=True, |
| | 2796 | morehelpitems=[('&Tutorials','Tutorials'),]) |
| | 2797 | menubar.Append(menu=HelpMenu,title='&Help') |
| | 2798 | |
| | 2799 | def _init_ctrls(self, parent): |
| | 2800 | wx.Frame.__init__(self, name='GSASII', parent=parent, |
| | 2801 | size=wx.Size(700, 450),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree') |
| | 2802 | #size=wx.Size(400, 450),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree') |
| | 2803 | clientSize = wx.ClientDisplayRect() |
| | 2804 | Size = self.GetSize() |
| | 2805 | xPos = clientSize[2]-Size[0] |
| | 2806 | self.SetPosition(wx.Point(xPos,clientSize[1])) |
| | 2807 | self._init_Imports() |
| | 2808 | #initialize Menu item objects (these contain lists of menu items that are enabled or disabled) |
| | 2809 | self.MakePDF = [] |
| | 2810 | self.Refine = [] |
| | 2811 | self.SeqRefine = [] # pointer(s) to Sequential Refinement menu objects |
| | 2812 | #self.ExportPattern = [] |
| | 2813 | self.ExportPeakList = [] |
| | 2814 | self.ExportHKL = [] |
| | 2815 | self.ExportPDF = [] |
| | 2816 | self.ExportPhase = [] |
| | 2817 | self.ExportCIF = [] |
| | 2818 | # |
| | 2819 | self.GSASIIMenu = wx.MenuBar() |
| | 2820 | # create a list of all dataframe menus (appended in PrefillDataMenu) |
| | 2821 | self.dataMenuBars = [self.GSASIIMenu] |
| | 2822 | self.MacroStatusList = [] |
| | 2823 | self.FillMainMenu(self.GSASIIMenu) |
| | 2824 | self.SetMenuBar(self.GSASIIMenu) |
| | 2825 | #self.Bind(wx.EVT_SIZE, self.OnSize) |
| | 2826 | self.Status = self.CreateStatusBar() |
| | 2827 | #self.mainPanel = GSASIIsplit(self,-1) |
| | 2828 | self.mainPanel = wx.SplitterWindow(self, wx.ID_ANY, style=wx.SP_BORDER|wx.SP_LIVE_UPDATE) |
| | 2829 | self.mainPanel.SetMinimumPaneSize(100) |
| | 2830 | self.treePanel = wx.Panel(self.mainPanel, wx.ID_ANY, |
| | 2831 | style = wx.TAB_TRAVERSAL|wx.SUNKEN_BORDER) |
| | 2832 | #self.dataPanel = wx.Panel(self.mainPanel, wx.ID_ANY, |
| | 2833 | # style = wx.TAB_TRAVERSAL|wx.SUNKEN_BORDER) |
| | 2834 | #self.mainPanel.SplitVertically(self.treePanel, self.dataPanel, 200) |
| | 2835 | |
| | 2836 | self.dataWindow = DataWindow(self.mainPanel) |
| | 2837 | #self.dataWindow = wxscroll.ScrolledPanel(self.mainPanel,style=wx.BORDER_SUNKEN) |
| | 2838 | self.mainPanel.SplitVertically(self.treePanel, self.dataWindow, 200) |
| | 2839 | |
| | 2840 | wxID_PATTERNTREE = wx.NewId() |
| | 2841 | treeSizer = wx.BoxSizer() |
| | 2842 | self.treePanel.SetSizer(treeSizer) |
| | 2843 | self.PatternTree = G2G.G2TreeCtrl(id=wxID_PATTERNTREE, |
| | 2844 | parent=self.treePanel, size=self.treePanel.GetClientSize(),style=wx.TR_DEFAULT_STYLE ) |
| | 2845 | treeSizer.Add(self.PatternTree,1,wx.EXPAND|wx.ALL,0) |
| | 2846 | self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,self.OnDataTreeSelChanged) |
| | 2847 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_RIGHT_CLICK,self.OnDataTreeSelChanged) |
| | 2848 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED, |
| | 2849 | self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE) |
| | 2850 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED, |
| | 2851 | self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE) |
| | 2852 | self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM, |
| | 2853 | self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE) |
| | 2854 | self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN, |
| | 2855 | self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE) |
| | 2856 | self.PatternTree.Bind(wx.EVT_TREE_BEGIN_RDRAG, |
| | 2857 | self.OnPatternTreeBeginRDrag, id=wxID_PATTERNTREE) |
| | 2858 | self.PatternTree.Bind(wx.EVT_TREE_END_DRAG, |
| | 2859 | self.OnPatternTreeEndDrag, id=wxID_PATTERNTREE) |
| | 2860 | self.root = self.PatternTree.root |
| | 2861 | |
| | 2862 | # def FillWindow(panel,sizer,size=1.): |
| | 2863 | # sizer.Add(wx.StaticText(panel, wx.ID_ANY, "Panel Two: long line "+int(size*40)*'*', (5,5))) |
| | 2864 | # for i in range(int(size*15)): sizer.Add(wx.StaticText(panel, wx.ID_ANY, "Line "+str(2+i), (5,5))) |
| | 2865 | |
| | 2866 | # dataSizer = wx.BoxSizer(wx.VERTICAL) |
| | 2867 | # FillWindow(self.dataWindow,dataSizer) |
| | 2868 | # self.dataWindow.SetSizer(dataSizer) |
| | 2869 | #self.dataWindow = DataWindow(self.dataPanel) |
| | 2870 | #self.dataWindow.SetSize(self.dataPanel.GetClientSize()) |
| | 2871 | #self.dataWindow.SetInitialSize() |
| | 2872 | self.dataWindow.SetupScrolling() |
| | 2873 | self.dataFrame = self.dataWindow #kluge!! |
| | 2874 | # self.SetDataSize() |
| | 2875 | |
| | 2876 | |
| | 2877 | plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \ |
| | 2878 | style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX) |
| | 2879 | self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame,G2frame=self) |
| | 2880 | plotFrame.Show() |
| | 2881 | |
| | 2882 | def __init__(self, parent): |
| | 2883 | self.ExportLookup = {} |
| | 2884 | self.exporterlist = [] |
| | 2885 | self._init_ctrls(parent) |
| | 2886 | self.Image = wx.Image( |
| | 2887 | os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'), |
| | 2888 | wx.BITMAP_TYPE_ICO) |
| | 2889 | if "wxMSW" in wx.PlatformInfo: |
| | 2890 | img = self.Image.Scale(16, 16).ConvertToBitmap() |
| | 2891 | elif "wxGTK" in wx.PlatformInfo: |
| | 2892 | img = self.Image.Scale(22, 22).ConvertToBitmap() |
| | 2893 | else: |
| | 2894 | img = self.Image.ConvertToBitmap() |
| | 2895 | self.SetIcon(wx.IconFromBitmap(img)) |
| | 2896 | self.Bind(wx.EVT_CLOSE, self.ExitMain) |
| | 2897 | # various defaults |
| | 2898 | self.oldFocus = None |
| | 2899 | self.GSASprojectfile = '' |
| | 2900 | self.undofile = '' |
| | 2901 | self.TreeItemDelete = False |
| | 2902 | self.plotStyle = {'qPlot':False,'dPlot':False,'sqrtPlot':False,'sqPlot':False} |
| | 2903 | self.Weight = False |
| | 2904 | self.IfPlot = False |
| | 2905 | self.DDShowAll = False |
| | 2906 | self.atmSel = '' |
| | 2907 | self.PatternId = 0 |
| | 2908 | self.PickId = 0 |
| | 2909 | self.PickIdText = None |
| | 2910 | self.PeakTable = [] |
| | 2911 | self.LimitsTable = [] |
| | 2912 | self.ifX20 = True #use M20 /= (1+X20) in powder indexing, etc. |
| | 2913 | self.HKL = [] |
| | 2914 | self.Lines = [] |
| | 2915 | self.itemPicked = None |
| | 2916 | self.Interpolate = 'nearest' |
| | 2917 | self.ContourColor = GSASIIpath.GetConfigValue('Contour_color','Paired') |
| | 2918 | self.VcovColor = 'RdYlGn' |
| | 2919 | self.RamaColor = 'Blues' |
| | 2920 | self.Projection = 'equal area' |
| | 2921 | self.logPlot = False |
| | 2922 | self.plusPlot = True |
| | 2923 | self.ErrorBars = False |
| | 2924 | self.Contour = False |
| | 2925 | self.Legend = False |
| | 2926 | self.SinglePlot = True |
| | 2927 | self.Waterfall = False |
| | 2928 | self.selections= None |
| | 2929 | self.PDFselections = None |
| | 2930 | self.SubBack = False |
| | 2931 | self.seqReverse = False |
| | 2932 | self.seqLines = True #draw lines between points |
| | 2933 | self.plotView = 0 |
| | 2934 | self.Image = 0 |
| | 2935 | self.oldImagefile = '' # the name of the last image file read |
| | 2936 | self.oldImageTag = None # the name of the tag for multi-image files |
| | 2937 | self.PauseIntegration = False |
| | 2938 | self.ImageZ = [] |
| | 2939 | self.Integrate = 0 |
| | 2940 | self.imageDefault = {} |
| | 2941 | self.IntgOutList = [] # list of integration tree item Ids created in G2IO.SaveIntegration |
| | 2942 | self.AutointPWDRnames = [] # list of autoint created PWDR tree item names (to be deleted on a reset) |
| | 2943 | self.autoIntFrame = None |
| | 2944 | self.IntegratedList = [] # list of already integrated IMG tree items |
| | 2945 | self.Sngl = False |
| | 2946 | self.ifGetRing = False |
| | 2947 | self.MaskKey = '' #trigger for making image masks |
| | 2948 | self.MskDelete = False #trigger for mask delete |
| | 2949 | self.StrainKey = '' #ditto for new strain d-zeros |
| | 2950 | self.EnablePlot = True |
| | 2951 | self.hist = '' # selected histogram in Phase/Data tab |
| | 2952 | self.dirname = os.path.abspath(os.path.expanduser('~')) #start in the users home directory by default; may be meaningless |
| | 2953 | self.TutorialImportDir = None # location to read tutorial files, set when a tutorial is viewed |
| | 2954 | self.LastImportDir = None # last-used directory where an import was done |
| | 2955 | self.LastGPXdir = None # directory where a GPX file was last read |
| | 2956 | self.LastExportDir = None # the last directory used for exports, if any. |
| | 2957 | self.dataDisplayPhaseText = '' |
| | 2958 | self.lastTreeSetting = [] |
| | 2959 | self.ExpandingAll = False |
| | 2960 | self.SeqTblHideList = [] |
| | 2961 | |
| | 2962 | arg = sys.argv |
| | 2963 | if len(arg) > 1 and arg[1]: |
| | 2964 | self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx' |
| | 2965 | self.dirname = os.path.abspath(os.path.dirname(arg[1])) |
| | 2966 | if self.dirname: os.chdir(self.dirname) |
| | 2967 | try: |
| | 2968 | self.StartProject() #open the file if possible |
| | 2969 | return |
| | 2970 | except Exception: |
| | 2971 | print 'Error opening or reading file',arg[1] |
| | 2972 | import traceback |
| | 2973 | print traceback.format_exc() |
| | 2974 | |
| | 2975 | if GSASIIpath.GetConfigValue('Starting_directory'): |
| | 2976 | try: |
| | 2977 | pth = GSASIIpath.GetConfigValue('Starting_directory') |
| | 2978 | pth = os.path.expanduser(pth) |
| | 2979 | os.chdir(pth) |
| | 2980 | self.LastGPXdir = pth |
| | 2981 | except: |
| | 2982 | print('Ignoring Config Starting_directory value: '+ |
| | 2983 | GSASIIpath.GetConfigValue('Starting_directory')) |
| | 2984 | |
| | 2985 | def GetTreeItemsList(self,item): |
| | 2986 | return self.PatternTree._getTreeItemsList(item) |
| | 2987 | |
| | 2988 | # def OnSize(self,event): |
| | 2989 | # 'Called to make PatternTree fill mainPanel' |
| | 2990 | # print 'OnSize' |
| | 2991 | # event.Skip() |
| | 2992 | # w,h = self.GetClientSizeTuple() |
| | 2993 | # self.dataWindow.SetupScrolling() |
| | 2994 | # self.mainPanel.SetSize(wx.Size(w,h)) |
| | 2995 | # self.PatternTree.SetSize(wx.Size(w,h)) |
| | 2996 | # self.dataWindow.SetSize(self.dataPanel.GetClientSize()) |
| | 2997 | |
| | 2998 | def SetDataSize(self): |
| | 2999 | self.dataWindow.Layout() |
| | 3000 | self.dataWindow.SendSizeEvent() |
| | 3001 | # print 'SetDataSize' |
| | 3002 | # Size = self.GetSize() |
| | 3003 | # self.SetSize(Size) |
| | 3004 | # Size[1] += 1 #kluge to ensure scrollbar settings & window properly displayed |
| | 3005 | # self.SetSize(Size) |
| | 3006 | |
| | 3007 | def OnDataTreeSelChanged(self, event): |
| | 3008 | '''Called when a data tree item is selected''' |
| | 3009 | if self.TreeItemDelete: |
| | 3010 | self.TreeItemDelete = False |
| | 3011 | else: |
| | 3012 | if self.ExpandingAll: |
| | 3013 | if GSASIIpath.GetConfigValue('debug'): print('Skipping Tree selection due to ExpandAll') |
| | 3014 | return |
| | 3015 | pltNum = self.G2plotNB.nb.GetSelection() |
| | 3016 | if pltNum >= 0: #to avoid the startup with no plot! |
| | 3017 | self.G2plotNB.nb.GetPage(pltNum) |
| | 3018 | item = event.GetItem() |
| | 3019 | wx.CallAfter(SelectDataTreeItem,self,item,self.oldFocus) |
| | 3020 | #if self.oldFocus: # now done via last parameter on SelectDataTreeItem |
| | 3021 | # wx.CallAfter(self.oldFocus.SetFocus) |
| | 3022 | |
| | 3023 | def OnPatternTreeItemCollapsed(self, event): |
| | 3024 | 'Called when a tree item is collapsed - all children will be collapsed' |
| | 3025 | self.PatternTree.CollapseAllChildren(event.GetItem()) |
| | 3026 | |
| | 3027 | def OnPatternTreeItemExpanded(self, event): |
| | 3028 | 'Called when a tree item is expanded' |
| | 3029 | self.OnDataTreeSelChanged(event) |
| | 3030 | event.Skip() |
| | 3031 | |
| | 3032 | def OnPatternTreeItemDelete(self, event): |
| | 3033 | 'Called when a tree item is deleted -- not sure what this does' |
| | 3034 | self.TreeItemDelete = True |
| | 3035 | |
| | 3036 | def OnPatternTreeItemActivated(self, event): |
| | 3037 | 'Called when a tree item is activated' |
| | 3038 | event.Skip() |
| | 3039 | |
| | 3040 | def OnPatternTreeBeginRDrag(self,event): |
| | 3041 | event.Allow() |
| | 3042 | self.BeginDragId = event.GetItem() |
| | 3043 | self.ParentId = self.PatternTree.GetItemParent(self.BeginDragId) |
| | 3044 | DragText = self.PatternTree.GetItemText(self.BeginDragId) |
| | 3045 | self.DragData = [[DragText,self.PatternTree.GetItemPyData(self.BeginDragId)],] |
| | 3046 | item, cookie = self.PatternTree.GetFirstChild(self.BeginDragId) |
| | 3047 | while item: #G2 data tree has no sub children under a child of a tree item |
| | 3048 | name = self.PatternTree.GetItemText(item) |
| | 3049 | self.DragData.append([name,self.PatternTree.GetItemPyData(item)]) |
| | 3050 | item, cookie = self.PatternTree.GetNextChild(self.BeginDragId, cookie) |
| | 3051 | |
| | 3052 | def OnPatternTreeEndDrag(self,event): |
| | 3053 | event.Allow() |
| | 3054 | self.EndDragId = event.GetItem() |
| | 3055 | try: |
| | 3056 | NewParent = self.PatternTree.GetItemParent(self.EndDragId) |
| | 3057 | except: |
| | 3058 | self.EndDragId = self.PatternTree.GetLastChild(self.root) |
| | 3059 | NewParent = self.root |
| | 3060 | if self.ParentId != NewParent: |
| | 3061 | self.ErrorDialog('Drag not allowed','Wrong parent for item dragged') |
| | 3062 | else: |
| | 3063 | Name,Item = self.DragData[0] |
| | 3064 | NewId = self.PatternTree.InsertItem(self.ParentId,self.EndDragId,Name,data=None) |
| | 3065 | self.PatternTree.SetItemPyData(NewId,Item) |
| | 3066 | for name,item in self.DragData[1:]: #loop over children |
| | 3067 | Id = self.PatternTree.AppendItem(parent=NewId,text=name) |
| | 3068 | self.PatternTree.SetItemPyData(Id,item) |
| | 3069 | self.PatternTree.Delete(self.BeginDragId) |
| | 3070 | SelectDataTreeItem(self,NewId) |
| | 3071 | |
| | 3072 | def OnPatternTreeKeyDown(self,event): #doesn't exactly work right with Shift key down |
| | 3073 | 'Allows stepping through the tree with the up/down arrow keys' |
| | 3074 | self.oldFocus = wx.Window.FindFocus() |
| | 3075 | keyevt = event.GetKeyEvent() |
| | 3076 | key = event.GetKeyCode() |
| | 3077 | item = self.PatternTree.GetSelection() |
| | 3078 | if type(item) is int: return # is this the toplevel in tree? |
| | 3079 | name = self.PatternTree.GetItemText(item) |
| | 3080 | parent = self.PatternTree.GetItemParent(item) |
| | 3081 | if key == wx.WXK_UP: |
| | 3082 | if keyevt.GetModifiers() == wx.MOD_SHIFT and parent != self.root: |
| | 3083 | if type(parent) is int: return # is this the toplevel in tree? |
| | 3084 | prev = self.PatternTree.GetPrevSibling(parent) |
| | 3085 | NewId = GetPatternTreeItemId(self,prev,name) |
| | 3086 | if NewId: |
| | 3087 | self.PatternTree.Collapse(parent) |
| | 3088 | self.PatternTree.Expand(prev) |
| | 3089 | self.oldFocus = wx.Window.FindFocus() |
| | 3090 | wx.CallAfter(self.PatternTree.SelectItem,NewId) |
| | 3091 | else: |
| | 3092 | wx.CallAfter(self.PatternTree.SelectItem,item) |
| | 3093 | elif sys.platform == "win32": |
| | 3094 | self.PatternTree.GetPrevSibling(item) |
| | 3095 | self.PatternTree.SelectItem(item) |
| | 3096 | else: |
| | 3097 | item = self.PatternTree.GetPrevSibling(item) |
| | 3098 | if item.IsOk(): self.PatternTree.SelectItem(item) |
| | 3099 | elif key == wx.WXK_DOWN: |
| | 3100 | if keyevt.GetModifiers() == wx.MOD_SHIFT and parent != self.root: |
| | 3101 | next = self.PatternTree.GetNextSibling(parent) |
| | 3102 | NewId = GetPatternTreeItemId(self,next,name) |
| | 3103 | if NewId: |
| | 3104 | self.PatternTree.Collapse(parent) |
| | 3105 | self.PatternTree.Expand(next) |
| | 3106 | self.oldFocus = wx.Window.FindFocus() |
| | 3107 | wx.CallAfter(self.PatternTree.SelectItem,NewId) |
| | 3108 | else: |
| | 3109 | wx.CallAfter(self.PatternTree.SelectItem,item) |
| | 3110 | elif sys.platform == "win32": |
| | 3111 | self.PatternTree.GetNextSibling(item) |
| | 3112 | self.PatternTree.SelectItem(item) |
| | 3113 | else: |
| | 3114 | item = self.PatternTree.GetNextSibling(item) |
| | 3115 | if item.IsOk(): self.PatternTree.SelectItem(item) |
| | 3116 | |
| | 3117 | def OnReadPowderPeaks(self,event): |
| | 3118 | 'Bound to menu Data/Read Powder Peaks' |
| | 3119 | self.CheckNotebook() |
| | 3120 | pth = G2G.GetImportPath(self) |
| | 3121 | if not pth: pth = '.' |
| | 3122 | dlg = wx.FileDialog(self, 'Choose file with peak list', pth, '', |
| | 3123 | 'peak files (*.txt)|*.txt|All files (*.*)|*.*',wx.OPEN) |
| | 3124 | try: |
| | 3125 | if dlg.ShowModal() == wx.ID_OK: |
| | 3126 | self.HKL = [] |
| | 3127 | self.powderfile = dlg.GetPath() |
| | 3128 | comments,peaks,limits,wave = G2IO.GetPowderPeaks(self.powderfile) |
| | 3129 | Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile)) |
| | 3130 | data = ['PKS',wave,0.0] |
| | 3131 | names = ['Type','Lam','Zero'] |
| | 3132 | codes = [0,0,0] |
| | 3133 | inst = [G2IO.makeInstDict(names,data,codes),{}] |
| | 3134 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst) |
| | 3135 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments) |
| | 3136 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(limits),limits]) |
| | 3137 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[peaks,[]]) |
| | 3138 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
| | 3139 | self.PatternTree.Expand(Id) |
| | 3140 | self.PatternTree.SelectItem(Id) |
| | 3141 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
| | 3142 | finally: |
| | 3143 | dlg.Destroy() |
| | 3144 | |
| | 3145 | # def OnImageRead(self,event): |
| | 3146 | # '''Called to read in an image in any known format. *** Depreciated. *** |
| | 3147 | # ''' |
| | 3148 | # G2G.G2MessageBox(self,'Please use the Import/Image/... menu item rather than this','depreciating menu item') |
| | 3149 | |
| | 3150 | def CheckNotebook(self): |
| | 3151 | '''Make sure the data tree has the minimally expected controls. |
| | 3152 | ''' |
| | 3153 | if not GetPatternTreeItemId(self,self.root,'Notebook'): |
| | 3154 | sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook') |
| | 3155 | self.PatternTree.SetItemPyData(sub,['']) |
| | 3156 | if not GetPatternTreeItemId(self,self.root,'Controls'): |
| | 3157 | sub = self.PatternTree.AppendItem(parent=self.root,text='Controls') |
| | 3158 | self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls)) |
| | 3159 | if not GetPatternTreeItemId(self,self.root,'Covariance'): |
| | 3160 | sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance') |
| | 3161 | self.PatternTree.SetItemPyData(sub,{}) |
| | 3162 | if not GetPatternTreeItemId(self,self.root,'Constraints'): |
| | 3163 | sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints') |
| | 3164 | self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]}) |
| | 3165 | if not GetPatternTreeItemId(self,self.root,'Restraints'): |
| | 3166 | sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints') |
| | 3167 | self.PatternTree.SetItemPyData(sub,{}) |
| | 3168 | if not GetPatternTreeItemId(self,self.root,'Rigid bodies'): |
| | 3169 | sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies') |
| | 3170 | self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}}, |
| | 3171 | 'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}}) |
| | 3172 | |
| | 3173 | class CopyDialog(wx.Dialog): |
| | 3174 | '''Creates a dialog for copying control settings between |
| | 3175 | data tree items''' |
| | 3176 | def __init__(self,parent,title,text,data): |
| | 3177 | wx.Dialog.__init__(self,parent,-1,title, |
| | 3178 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
| | 3179 | self.data = data |
| | 3180 | panel = wx.Panel(self) |
| | 3181 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| | 3182 | topLabl = wx.StaticText(panel,-1,text) |
| | 3183 | mainSizer.Add((10,10),1) |
| | 3184 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
| | 3185 | mainSizer.Add((10,10),1) |
| | 3186 | ncols = len(data)/40+1 |
| | 3187 | dataGridSizer = wx.FlexGridSizer(cols=ncols,hgap=2,vgap=2) |
| | 3188 | for id,item in enumerate(self.data): |
| | 3189 | ckbox = wx.CheckBox(panel,id,item[1]) |
| | 3190 | ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange) |
| | 3191 | dataGridSizer.Add(ckbox,0,wx.LEFT,10) |
| | 3192 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
| | 3193 | OkBtn = wx.Button(panel,-1,"Ok") |
| | 3194 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| | 3195 | cancelBtn = wx.Button(panel,-1,"Cancel") |
| | 3196 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| | 3197 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
| | 3198 | btnSizer.Add((20,20),1) |
| | 3199 | btnSizer.Add(OkBtn) |
| | 3200 | btnSizer.Add((20,20),1) |
| | 3201 | btnSizer.Add(cancelBtn) |
| | 3202 | btnSizer.Add((20,20),1) |
| | 3203 | |
| | 3204 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
| | 3205 | panel.SetSizer(mainSizer) |
| | 3206 | panel.Fit() |
| | 3207 | self.Fit() |
| | 3208 | |
| | 3209 | def OnCopyChange(self,event): |
| | 3210 | id = event.GetId() |
| | 3211 | self.data[id][0] = self.FindWindowById(id).GetValue() |
| | 3212 | |
| | 3213 | def OnOk(self,event): |
| | 3214 | parent = self.GetParent() |
| | 3215 | parent.Raise() |
| | 3216 | self.EndModal(wx.ID_OK) |
| | 3217 | |
| | 3218 | def OnCancel(self,event): |
| | 3219 | parent = self.GetParent() |
| | 3220 | parent.Raise() |
| | 3221 | self.EndModal(wx.ID_CANCEL) |
| | 3222 | |
| | 3223 | def GetData(self): |
| | 3224 | return self.data |
| | 3225 | |
| | 3226 | class SumDialog(wx.Dialog): |
| | 3227 | '''Allows user to supply scale factor(s) when summing data - |
| | 3228 | TODO: CAN WE PREVIEW RESULT HERE?''' |
| | 3229 | def __init__(self,parent,title,text,dataType,data,dataList): |
| | 3230 | wx.Dialog.__init__(self,parent,-1,title,size=(400,250), |
| | 3231 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER) |
| | 3232 | self.plotFrame = wx.Frame(self,-1,'Sum Plots',size=wx.Size(700,600), \ |
| | 3233 | style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX) |
| | 3234 | self.G2plotNB = G2plt.G2PlotNoteBook(self.plotFrame,G2frame=self) |
| | 3235 | self.data = data |
| | 3236 | self.dataList = dataList |
| | 3237 | self.dataType = dataType |
| | 3238 | size = (450,350) |
| | 3239 | panel = wxscroll.ScrolledPanel(self, wx.ID_ANY,size=size, |
| | 3240 | style = wx.TAB_TRAVERSAL|wx.SUNKEN_BORDER) |
| | 3241 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
| | 3242 | topLabl = wx.StaticText(panel,-1,text) |
| | 3243 | mainSizer.Add((10,10),1) |
| | 3244 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
| | 3245 | mainSizer.Add((10,10),1) |
| | 3246 | self.dataGridSizer = wx.FlexGridSizer(cols=2,hgap=2,vgap=2) |
| | 3247 | for id,item in enumerate(self.data[:-1]): |
| | 3248 | name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(300,20)) |
| | 3249 | name.SetEditable(False) |
| | 3250 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
| | 3251 | scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER) |
| | 3252 | scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange) |
| | 3253 | scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange) |
| | 3254 | self.dataGridSizer.Add(scale,0,wx.LEFT,10) |
| | 3255 | self.dataGridSizer.Add(name,0,wx.RIGHT,10) |
| | 3256 | if self.dataType: |
| | 3257 | self.dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+self.dataType),0, \ |
| | 3258 | wx.LEFT|wx.TOP|wx.ALIGN_CENTER_VERTICAL,10) |
| | 3259 | self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(300,20),style=wx.TE_PROCESS_ENTER) |
| | 3260 | self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange) |
| | 3261 | self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange) |
| | 3262 | self.dataGridSizer.Add(self.name,0,wx.RIGHT|wx.TOP,10) |
| | 3263 | self.dataGridSizer.Add(wx.StaticText(panel,label='All scales value: '),0, \ |
| | 3264 | wx.LEFT|wx.TOP|wx.ALIGN_CENTER_VERTICAL,10) |
| | 3265 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
| | 3266 | allScale = wx.TextCtrl(panel,value='',style=wx.TE_PROCESS_ENTER) |
| | 3267 | allScale.Bind(wx.EVT_TEXT_ENTER,self.OnAllScale) |
| | 3268 | allScale.Bind(wx.EVT_KILL_FOCUS,self.OnAllScale) |
| | 3269 | self.dataGridSizer.Add(allScale,0,WACV) |
| | 3270 | mainSizer.Add(self.dataGridSizer,0,wx.EXPAND) |
| | 3271 | OkBtn = wx.Button(panel,-1,"Ok") |
| | 3272 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
| | 3273 | cancelBtn = wx.Button(panel,-1,"Cancel") |
| | 3274 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
| | 3275 | btnSizer = wx.FlexGridSizer(0,3,10,20) |
| | 3276 | if self.dataType =='PWDR': |
| | 3277 | TestBtn = wx.Button(panel,-1,"Test") |
| | 3278 | TestBtn.Bind(wx.EVT_BUTTON, self.OnTest) |
| | 3279 | btnSizer.Add(TestBtn) |
| | 3280 | btnSizer.Add(OkBtn) |
| | 3281 | btnSizer.Add(cancelBtn) |
| | 3282 | |
| | 3283 | panel.SetSizer(mainSizer) |
| | 3284 | panel.SetAutoLayout(1) |
| | 3285 | panel.SetupScrolling() |
| | 3286 | mainSizer.Add((10,10),1) |
| | 3287 | mainSizer.Add(btnSizer,0,wx.CENTER) |
| | 3288 | panel.SetSizer(mainSizer) |
| | 3289 | panel.Fit() |
| | 3290 | self.Fit() |
| | 3291 | |
| | 3292 | def OnScaleChange(self,event): |
| | 3293 | event.Skip() |
| | 3294 | id = event.GetId() |
| | 3295 | value = self.FindWindowById(id).GetValue() |
| | 3296 | try: |
| | 3297 | self.data[id][0] = float(value) |
| | 3298 | self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0])) |
| | 3299 | except ValueError: |
| | 3300 | if value and '-' not in value[0]: |
| | 3301 | print 'bad input - numbers only' |
| | 3302 | self.FindWindowById(id).SetValue('0.000') |
| | 3303 | |
| | 3304 | def OnAllScale(self,event): |
| | 3305 | event.Skip() |
| | 3306 | id = event.GetId() |
| | 3307 | try: |
| | 3308 | scale = float(self.FindWindowById(id).GetValue()) |
| | 3309 | self.FindWindowById(id).SetValue('%.3f'%(scale)) |
| | 3310 | entries = self.dataGridSizer.GetChildren() |
| | 3311 | for i,item in enumerate(self.data[:-1]): |
| | 3312 | item[0] = scale |
| | 3313 | entries[2*i].GetWindow().SetValue('%.3f'%(scale)) |
| | 3314 | |
| | 3315 | except ValueError: |
| | 3316 | print 'bad input - numbers only' |
| | 3317 | self.FindWindowById(id).SetValue('') |
| | 3318 | |
| | 3319 | |
| | 3320 | def OnNameChange(self,event): |
| | 3321 | event.Skip() |
| | 3322 | self.data[-1] = self.name.GetValue() |
| | 3323 | |
| | 3324 | def OnTest(self,event): |
| | 3325 | lenX = 0 |
| | 3326 | Xminmax = [0,0] |
| | 3327 | XY = [] |
| | 3328 | Xsum = [] |
| | 3329 | Ysum = [] |
| | 3330 | Vsum = [] |
| | 3331 | result = self.data |
| | 3332 | for i,item in enumerate(result[:-1]): |
| | 3333 | scale,name = item |
| | 3334 | data = self.dataList[i] |
| | 3335 | if scale: |
| | 3336 | x,y,w,yc,yb,yd = data #numpy arrays! |
| | 3337 | XY.append([x,scale*y]) |
| | 3338 | v = 1./w |
| | 3339 | if lenX: |
| | 3340 | if lenX != len(x): |
| | 3341 | self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \ |
| | 3342 | '\nExpected:'+str(lenX)+ \ |
| | 3343 | '\nFound: '+str(len(x))+'\nfor '+name) |
| | 3344 | self.OnCancel(event) |
| | 3345 | else: |
| | 3346 | lenX = len(x) |
| | 3347 | if Xminmax[1]: |
| | 3348 | if Xminmax != [x[0],x[-1]]: |
| | 3349 | self.ErrorDialog('Data range error','Data to be summed must span same range'+ \ |
| | 3350 | '\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \ |
| | 3351 | '\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name) |
| | 3352 | self.OnCancel(event) |
| | 3353 | else: |
| | 3354 | for j,yi in enumerate(y): |
| | 3355 | Ysum[j] += scale*yi |
| | 3356 | Vsum[j] += abs(scale)*v[j] |
| | 3357 | else: |
| | 3358 | Xminmax = [x[0],x[-1]] |
| | 3359 | Xsum = x |
| | 3360 | Ysum = scale*y |
| | 3361 | Vsum = abs(scale*v) |
| | 3362 | Wsum = 1./np.array(Vsum) |
| | 3363 | YCsum = np.zeros(lenX) |
| | 3364 | YBsum = np.zeros(lenX) |
| | 3365 | YDsum = np.zeros(lenX) |
| | 3366 | XY.append([Xsum,Ysum]) |
| | 3367 | self.result = [Xsum,Ysum,Wsum,YCsum,YBsum,YDsum] |
| | 3368 | # N.B. PlotXY expects the first arg to point to G2frame. In this case, we |
| | 3369 | # create a duplicate (temporary) Plot notebook window that is a child of the |
| | 3370 | # modal SumDialog dialog (self). This nicely gets deleted when the dialog is destroyed, |
| | 3371 | # but the plot window is not fully functional, at least on the Mac. |
| | 3372 | G2plt.PlotXY(self,XY,lines=True,Title='Sum:'+self.data[-1],labelY='Intensity',) |
| | 3373 | self.plotFrame.Show() |
| | 3374 | |
| | 3375 | def OnOk(self,event): |
| | 3376 | if self.dataType == 'PWDR': self.OnTest(event) |
| | 3377 | parent = self.GetParent() |
| | 3378 | parent.Raise() |
| | 3379 | self.EndModal(wx.ID_OK) |
| | 3380 | |
| | 3381 | def OnCancel(self,event): |
| | 3382 | parent = self.GetParent() |
| | 3383 | parent.Raise() |
| | 3384 | self.EndModal(wx.ID_CANCEL) |
| | 3385 | |
| | 3386 | def GetData(self): |
| | 3387 | if self.dataType == 'PWDR': |
| | 3388 | return self.data,self.result |
| | 3389 | else: |
| | 3390 | return self.data |
| | 3391 | |
| | 3392 | def OnPwdrSum(self,event): |
| | 3393 | 'Sum together powder data(?)' |
| | 3394 | TextList = [] |
| | 3395 | DataList = [] |
| | 3396 | Names = [] |
| | 3397 | Inst = None |
| | 3398 | Comments = ['Sum equals: \n'] |
| | 3399 | if self.PatternTree.GetCount(): |
| | 3400 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3401 | while item: |
| | 3402 | name = self.PatternTree.GetItemText(item) |
| | 3403 | Names.append(name) |
| | 3404 | if 'PWDR' in name: |
| | 3405 | TextList.append([0.0,name]) |
| | 3406 | DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd) |
| | 3407 | if not Inst: |
| | 3408 | Inst = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,item, 'Instrument Parameters')) |
| | 3409 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3410 | if len(TextList) < 2: |
| | 3411 | self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern') |
| | 3412 | return |
| | 3413 | TextList.append('default_sum_name') |
| | 3414 | dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList,DataList) |
| | 3415 | try: |
| | 3416 | if dlg.ShowModal() == wx.ID_OK: |
| | 3417 | result,sumData = dlg.GetData() |
| | 3418 | Xsum,Ysum,Wsum,YCsum,YBsum,YDsum = sumData |
| | 3419 | Xminmax = [Xsum[0],Xsum[-1]] |
| | 3420 | outname = 'PWDR '+result[-1] |
| | 3421 | Id = 0 |
| | 3422 | if outname in Names: |
| | 3423 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
| | 3424 | try: |
| | 3425 | if dlg2.ShowModal() == wx.ID_OK: |
| | 3426 | Id = GetPatternTreeItemId(self,self.root,name) |
| | 3427 | self.PatternTree.Delete(Id) |
| | 3428 | finally: |
| | 3429 | dlg2.Destroy() |
| | 3430 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
| | 3431 | if Id: |
| | 3432 | Sample = G2obj.SetDefaultSample() |
| | 3433 | Ymin = np.min(Ysum) |
| | 3434 | Ymax = np.max(Ysum) |
| | 3435 | valuesdict = { |
| | 3436 | 'wtFactor':1.0, |
| | 3437 | 'Dummy':False, |
| | 3438 | 'ranId':ran.randint(0,sys.maxint), |
| | 3439 | 'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax, |
| | 3440 | 'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax] |
| | 3441 | } |
| | 3442 | self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum), |
| | 3443 | np.array(YCsum),np.array(YBsum),np.array(YDsum)]]) |
| | 3444 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
| | 3445 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax]) |
| | 3446 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0], |
| | 3447 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
| | 3448 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst) |
| | 3449 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample) |
| | 3450 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),{'peaks':[],'sigDict':{}}) |
| | 3451 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[[],[]]) |
| | 3452 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
| | 3453 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{}) |
| | 3454 | self.PatternTree.SelectItem(Id) |
| | 3455 | self.PatternTree.Expand(Id) |
| | 3456 | finally: |
| | 3457 | dlg.Destroy() |
| | 3458 | |
| | 3459 | def OnImageSum(self,event): |
| | 3460 | 'Sum together image data' |
| | 3461 | TextList = [] |
| | 3462 | DataList = [] |
| | 3463 | IdList = [] |
| | 3464 | Names = [] |
| | 3465 | Comments = ['Sum equals: \n'] |
| | 3466 | if self.PatternTree.GetCount(): |
| | 3467 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3468 | while item: |
| | 3469 | name = self.PatternTree.GetItemText(item) |
| | 3470 | Names.append(name) |
| | 3471 | if 'IMG' in name: |
| | 3472 | TextList.append([0.0,name]) |
| | 3473 | DataList.append(self.PatternTree.GetImageLoc(item)) #Size,Image,Tag |
| | 3474 | IdList.append(item) |
| | 3475 | Data = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,item,'Image Controls')) |
| | 3476 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3477 | if len(TextList) < 2: |
| | 3478 | self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern') |
| | 3479 | return |
| | 3480 | TextList.append('default_sum_name') |
| | 3481 | dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList,DataList) |
| | 3482 | try: |
| | 3483 | if dlg.ShowModal() == wx.ID_OK: |
| | 3484 | imSize = 0 |
| | 3485 | result = dlg.GetData() |
| | 3486 | First = True |
| | 3487 | Found = False |
| | 3488 | for i,item in enumerate(result[:-1]): |
| | 3489 | scale,name = item |
| | 3490 | if scale: |
| | 3491 | Found = True |
| | 3492 | Comments.append("%10.3f %s" % (scale,' * '+name)) |
| | 3493 | Npix,imagefile,imagetag = DataList[i] |
| | 3494 | imagefile = G2IO.GetCheckImageFile(self,IdList[i])[1] |
| | 3495 | image = G2IO.GetImageData(self,imagefile,imageOnly=True,ImageTag=imagetag) |
| | 3496 | if First: |
| | 3497 | newImage = np.zeros_like(image) |
| | 3498 | First = False |
| | 3499 | if imSize: |
| | 3500 | if imSize != Npix: |
| | 3501 | self.ErrorDialog('Image size error','Images to be summed must be same size'+ \ |
| | 3502 | '\nExpected:'+str(imSize)+ \ |
| | 3503 | '\nFound: '+str(Npix)+'\nfor '+name) |
| | 3504 | return |
| | 3505 | newImage = newImage+scale*image |
| | 3506 | else: |
| | 3507 | imSize = Npix |
| | 3508 | newImage = newImage+scale*image |
| | 3509 | del(image) |
| | 3510 | if not Found: |
| | 3511 | self.ErrorDialog('Image sum error','No nonzero image multipliers found') |
| | 3512 | return |
| | 3513 | |
| | 3514 | |
| | 3515 | newImage = np.array(newImage,dtype=np.int32) |
| | 3516 | outname = 'IMG '+result[-1] |
| | 3517 | Id = 0 |
| | 3518 | if outname in Names: |
| | 3519 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
| | 3520 | try: |
| | 3521 | if dlg2.ShowModal() == wx.ID_OK: |
| | 3522 | Id = GetPatternTreeItemId(self,self.root,name) |
| | 3523 | finally: |
| | 3524 | dlg2.Destroy() |
| | 3525 | else: |
| | 3526 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
| | 3527 | if Id: |
| | 3528 | pth = G2G.GetExportPath(self) |
| | 3529 | dlg = wx.FileDialog(self, 'Choose sum image filename', pth,outname.split('IMG ')[1], |
| | 3530 | 'G2img files (*.G2img)|*.G2img', |
| | 3531 | wx.SAVE|wx.FD_OVERWRITE_PROMPT) |
| | 3532 | if dlg.ShowModal() == wx.ID_OK: |
| | 3533 | newimagefile = dlg.GetPath() |
| | 3534 | newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile) |
| | 3535 | G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage) |
| | 3536 | Imax = np.amax(newImage) |
| | 3537 | Imin = np.amin(newImage) |
| | 3538 | newImage = [] |
| | 3539 | self.PatternTree.SetItemPyData(Id,[imSize,newimagefile]) |
| | 3540 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
| | 3541 | del(newImage) |
| | 3542 | if self.imageDefault: |
| | 3543 | Data = copy.copy(self.imageDefault) |
| | 3544 | Data['formatName'] = 'GSAS-II image' |
| | 3545 | Data['showLines'] = True |
| | 3546 | Data['ring'] = [] |
| | 3547 | Data['rings'] = [] |
| | 3548 | Data['cutoff'] = 10 |
| | 3549 | Data['pixLimit'] = 20 |
| | 3550 | Data['ellipses'] = [] |
| | 3551 | Data['calibrant'] = '' |
| | 3552 | Data['range'] = [(Imin,Imax),[Imin,Imax]] |
| | 3553 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data) |
| | 3554 | Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]} |
| | 3555 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks) |
| | 3556 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'), |
| | 3557 | {'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'Sample load':0.0}) |
| | 3558 | self.PatternTree.SelectItem(Id) |
| | 3559 | self.PatternTree.Expand(Id) |
| | 3560 | self.PickId = GetPatternTreeItemId(self,self.root,outname) |
| | 3561 | self.Image = self.PickId |
| | 3562 | finally: |
| | 3563 | dlg.Destroy() |
| | 3564 | |
| | 3565 | def OnAddPhase(self,event): |
| | 3566 | 'Add a new, empty phase to the tree. Called by Data/Add Phase menu' |
| | 3567 | if not GetPatternTreeItemId(self,self.root,'Phases'): |
| | 3568 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
| | 3569 | else: |
| | 3570 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 3571 | PhaseName = '' |
| | 3572 | dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase', |
| | 3573 | style=wx.OK) |
| | 3574 | if dlg.ShowModal() == wx.ID_OK: |
| | 3575 | PhaseName = dlg.GetValue() |
| | 3576 | dlg.Destroy() |
| | 3577 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
| | 3578 | E,SGData = G2spc.SpcGroup('P 1') |
| | 3579 | self.PatternTree.SetItemPyData(sub,G2obj.SetNewPhase(Name=PhaseName,SGData=SGData)) |
| | 3580 | SelectDataTreeItem(self,sub) #bring up new phase General tab |
| | 3581 | |
| | 3582 | def OnDeletePhase(self,event): |
| | 3583 | 'Delete a phase from the tree. Called by Data/Delete Phase menu' |
| | 3584 | #Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram |
| | 3585 | if self.dataFrame: |
| | 3586 | self.dataFrame.Clear() |
| | 3587 | TextList = [] |
| | 3588 | DelList = [] |
| | 3589 | DelItemList = [] |
| | 3590 | if GetPatternTreeItemId(self,self.root,'Phases'): |
| | 3591 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 3592 | else: |
| | 3593 | return |
| | 3594 | if sub: |
| | 3595 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 3596 | while item: |
| | 3597 | TextList.append(self.PatternTree.GetItemText(item)) |
| | 3598 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 3599 | dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE) |
| | 3600 | try: |
| | 3601 | if dlg.ShowModal() == wx.ID_OK: |
| | 3602 | result = dlg.GetSelections() |
| | 3603 | for i in result: DelList.append([i,TextList[i]]) |
| | 3604 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 3605 | i = 0 |
| | 3606 | while item: |
| | 3607 | if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item) |
| | 3608 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 3609 | i += 1 |
| | 3610 | for item in DelItemList: |
| | 3611 | name = self.PatternTree.GetItemText(item) |
| | 3612 | self.PatternTree.Delete(item) |
| | 3613 | self.G2plotNB.Delete(name) |
| | 3614 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3615 | while item: |
| | 3616 | name = self.PatternTree.GetItemText(item) |
| | 3617 | if 'PWDR' in name: |
| | 3618 | Id = GetPatternTreeItemId(self,item, 'Reflection Lists') |
| | 3619 | refList = self.PatternTree.GetItemPyData(Id) |
| | 3620 | if len(refList): |
| | 3621 | for i,item in DelList: |
| | 3622 | if item in refList: |
| | 3623 | del(refList[item]) |
| | 3624 | # self.PatternTree.SetItemPyData(Id,refList) |
| | 3625 | elif 'HKLF' in name: |
| | 3626 | data = self.PatternTree.GetItemPyData(item) |
| | 3627 | data[0] = {} |
| | 3628 | # self.PatternTree.SetItemPyData(item,data) |
| | 3629 | |
| | 3630 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3631 | finally: |
| | 3632 | dlg.Destroy() |
| | 3633 | |
| | 3634 | def OnRenameData(self,event): |
| | 3635 | 'Renames an existing phase. Called by Data/Rename Phase menu' |
| | 3636 | name = self.PatternTree.GetItemText(self.PickId) |
| | 3637 | if 'PWDR' in name or 'HKLF' in name or 'IMG' in name: |
| | 3638 | if 'Bank' in name: |
| | 3639 | names = name.split('Bank') |
| | 3640 | names[1] = ' Bank'+names[1] |
| | 3641 | elif 'Azm' in name: |
| | 3642 | names = name.split('Azm') |
| | 3643 | names[1] = ' Azm'+names[1] |
| | 3644 | else: |
| | 3645 | names = [name,''] |
| | 3646 | dataType = names[0][:names[0].index(' ')+1] #includes the ' ' |
| | 3647 | dlg = wx.TextEntryDialog(self,'Data name: '+name,'Change data name', |
| | 3648 | defaultValue=names[0][names[0].index(' ')+1:]) |
| | 3649 | try: |
| | 3650 | if dlg.ShowModal() == wx.ID_OK: |
| | 3651 | name = dataType+dlg.GetValue()+names[1] |
| | 3652 | self.PatternTree.SetItemText(self.PickId,name) |
| | 3653 | finally: |
| | 3654 | dlg.Destroy() |
| | 3655 | |
| | 3656 | def GetFileList(self,fileType,skip=None): #potentially useful? |
| | 3657 | 'Appears unused. Note routine of same name in GSASIIpwdGUI' |
| | 3658 | fileList = [] |
| | 3659 | Source = '' |
| | 3660 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3661 | while id: |
| | 3662 | name = self.PatternTree.GetItemText(id) |
| | 3663 | if fileType in name: |
| | 3664 | if id == skip: |
| | 3665 | Source = name |
| | 3666 | else: |
| | 3667 | fileList.append([False,name,id]) |
| | 3668 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3669 | if skip: |
| | 3670 | return fileList,Source |
| | 3671 | else: |
| | 3672 | return fileList |
| | 3673 | |
| | 3674 | def OnDataDelete(self, event): |
| | 3675 | '''Delete one or more histograms from data tree. Called by the |
| | 3676 | Data/DeleteData menu |
| | 3677 | ''' |
| | 3678 | TextList = [] |
| | 3679 | DelList = [] |
| | 3680 | DelItemList = [] |
| | 3681 | nItems = {'PWDR':0,'SASD':0,'REFD':0,'IMG':0,'HKLF':0,'PDF':0} |
| | 3682 | PDFnames = [] |
| | 3683 | if self.PatternTree.GetCount(): |
| | 3684 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3685 | while item: |
| | 3686 | name = self.PatternTree.GetItemText(item) |
| | 3687 | if name not in ['Notebook','Controls','Covariance','Constraints', |
| | 3688 | 'Restraints','Phases','Rigid bodies'] and 'Sequential' not in name: |
| | 3689 | if 'PWDR' in name[:4]: nItems['PWDR'] += 1 |
| | 3690 | if 'SASD' in name[:4]: nItems['SASD'] += 1 |
| | 3691 | if 'REFD' in name[:4]: nItems['REFD'] += 1 |
| | 3692 | if 'IMG' in name[:3]: nItems['IMG'] += 1 |
| | 3693 | if 'HKLF' in name[:4]: nItems['HKLF'] += 1 |
| | 3694 | if 'PDF' in name[:3]: |
| | 3695 | PDFnames.append(name) |
| | 3696 | nItems['PDF'] += 1 |
| | 3697 | TextList.append(name) |
| | 3698 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3699 | for pdfName in PDFnames: |
| | 3700 | try: |
| | 3701 | TextList.remove('PWDR'+pdfName[4:]) |
| | 3702 | except ValueError: |
| | 3703 | print 'PWDR'+pdfName[4:]+' for '+pdfName+' not found' |
| | 3704 | dlg = G2G.G2MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE) |
| | 3705 | try: |
| | 3706 | if dlg.ShowModal() == wx.ID_OK: |
| | 3707 | result = dlg.GetSelections() |
| | 3708 | for i in result: DelList.append(TextList[i]) |
| | 3709 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3710 | while item: |
| | 3711 | itemName = self.PatternTree.GetItemText(item) |
| | 3712 | if itemName in DelList: |
| | 3713 | if 'PWDR' in itemName[:4]: nItems['PWDR'] -= 1 |
| | 3714 | elif 'SASD' in itemName[:4]: nItems['SASD'] -= 1 |
| | 3715 | elif 'REFD' in itemName[:4]: nItems['REFD'] -= 1 |
| | 3716 | elif 'IMG' in itemName[:3]: nItems['IMG'] -= 1 |
| | 3717 | elif 'HKLF' in itemName[:4]: nItems['HKLF'] -= 1 |
| | 3718 | elif 'PDF' in itemName[:3]: nItems['PDF'] -= 1 |
| | 3719 | DelItemList.append(item) |
| | 3720 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3721 | for item in DelItemList: |
| | 3722 | self.PatternTree.Delete(item) |
| | 3723 | self.PickId = 0 |
| | 3724 | self.PickIdText = None |
| | 3725 | self.PatternId = 0 |
| | 3726 | if nItems['PWDR']: |
| | 3727 | wx.CallAfter(G2plt.PlotPatterns,self,True) |
| | 3728 | else: |
| | 3729 | self.G2plotNB.Delete('Powder Patterns') |
| | 3730 | if not nItems['IMG']: |
| | 3731 | self.G2plotNB.Delete('2D Powder Image') |
| | 3732 | if not nItems['HKLF']: |
| | 3733 | self.G2plotNB.Delete('Structure Factors') |
| | 3734 | if '3D Structure Factors' in self.G2plotNB.plotList: |
| | 3735 | self.G2plotNB.Delete('3D Structure Factors') |
| | 3736 | finally: |
| | 3737 | dlg.Destroy() |
| | 3738 | |
| | 3739 | def OnFileOpen(self, event, filename=None): |
| | 3740 | '''Gets a GSAS-II .gpx project file in response to the |
| | 3741 | File/Open Project menu button |
| | 3742 | ''' |
| | 3743 | result = wx.ID_OK |
| | 3744 | self.EnablePlot = False |
| | 3745 | if self.PatternTree.GetChildrenCount(self.root,False): |
| | 3746 | if self.dataFrame: |
| | 3747 | self.dataFrame.ClearData() |
| | 3748 | dlg = wx.MessageDialog( |
| | 3749 | self, |
| | 3750 | 'Do you want to overwrite the current project? '+ |
| | 3751 | 'Any unsaved changes in current project will be lost. Press OK to continue.', |
| | 3752 | 'Overwrite?', wx.OK | wx.CANCEL) |
| | 3753 | try: |
| | 3754 | result = dlg.ShowModal() |
| | 3755 | if result == wx.ID_OK: |
| | 3756 | self.PatternTree.DeleteChildren(self.root) |
| | 3757 | self.GSASprojectfile = '' |
| | 3758 | self.HKL = [] |
| | 3759 | if self.G2plotNB.plotList: |
| | 3760 | self.G2plotNB.clear() |
| | 3761 | finally: |
| | 3762 | dlg.Destroy() |
| | 3763 | if result != wx.ID_OK: return |
| | 3764 | |
| | 3765 | if not filename: |
| | 3766 | if self.LastGPXdir: |
| | 3767 | pth = self.LastGPXdir |
| | 3768 | else: |
| | 3769 | pth = '.' |
| | 3770 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file', pth, |
| | 3771 | wildcard='GSAS-II project file (*.gpx)|*.gpx',style=wx.OPEN) |
| | 3772 | try: |
| | 3773 | if dlg.ShowModal() != wx.ID_OK: return |
| | 3774 | self.GSASprojectfile = dlg.GetPath() |
| | 3775 | self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile) |
| | 3776 | self.dirname = dlg.GetDirectory() |
| | 3777 | finally: |
| | 3778 | dlg.Destroy() |
| | 3779 | else: |
| | 3780 | self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx' |
| | 3781 | self.dirname = os.path.split(filename)[0] |
| | 3782 | |
| | 3783 | try: |
| | 3784 | self.StartProject() #open the file if possible |
| | 3785 | except: |
| | 3786 | print '\nError opening file ',filename |
| | 3787 | import traceback |
| | 3788 | print traceback.format_exc() |
| | 3789 | |
| | 3790 | def StartProject(self): |
| | 3791 | '''Opens a GSAS-II project file & selects the 1st available data set to |
| | 3792 | display (PWDR, HKLF, REFD or SASD) |
| | 3793 | ''' |
| | 3794 | |
| | 3795 | Id = 0 |
| | 3796 | phaseId = None |
| | 3797 | G2IO.ProjFileOpen(self) |
| | 3798 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
| | 3799 | self.PatternTree.Expand(self.root) |
| | 3800 | self.HKL = [] |
| | 3801 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3802 | while item and not Id: |
| | 3803 | name = self.PatternTree.GetItemText(item) |
| | 3804 | if name[:4] in ['PWDR','HKLF','IMG ','PDF ','SASD','REFD']: |
| | 3805 | Id = item |
| | 3806 | elif name == "Phases": |
| | 3807 | phaseId = item |
| | 3808 | elif name == 'Controls': |
| | 3809 | data = self.PatternTree.GetItemPyData(item) |
| | 3810 | if data: |
| | 3811 | for item in self.Refine: item.Enable(True) |
| | 3812 | self.EnableSeqRefineMenu() |
| | 3813 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3814 | if phaseId: # show all phases |
| | 3815 | self.PatternTree.Expand(phaseId) |
| | 3816 | if Id: |
| | 3817 | self.EnablePlot = True |
| | 3818 | self.PatternTree.SelectItem(Id) |
| | 3819 | self.PatternTree.Expand(Id) |
| | 3820 | elif phaseId: |
| | 3821 | self.PatternTree.SelectItem(phaseId) |
| | 3822 | self.CheckNotebook() |
| | 3823 | if self.dirname: os.chdir(self.dirname) # to get Mac/Linux to change directory! |
| | 3824 | pth = os.path.split(os.path.abspath(self.GSASprojectfile))[0] |
| | 3825 | if GSASIIpath.GetConfigValue('Save_paths'): G2G.SaveGPXdirectory(pth) |
| | 3826 | self.LastGPXdir = pth |
| | 3827 | |
| | 3828 | def OnFileClose(self, event): |
| | 3829 | '''Clears the data tree in response to the |
| | 3830 | File/New Project menu button. User is given option to save |
| | 3831 | the project. |
| | 3832 | ''' |
| | 3833 | # dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES | wx.NO | wx.CANCEL) |
| | 3834 | try: |
| | 3835 | result = dlg.ShowModal() |
| | 3836 | if result == wx.ID_OK: |
| | 3837 | self.OnFileSaveMenu(event) |
| | 3838 | if result != wx.ID_CANCEL: |
| | 3839 | self.GSASprojectfile = '' |
| | 3840 | self.PatternTree.SetItemText(self.root,'Loaded Data: ') |
| | 3841 | self.PatternTree.DeleteChildren(self.root) |
| | 3842 | if self.HKL: self.HKL = [] |
| | 3843 | if self.G2plotNB.plotList: |
| | 3844 | self.G2plotNB.clear() |
| | 3845 | finally: |
| | 3846 | dlg.Destroy() |
| | 3847 | |
| | 3848 | def OnFileSave(self, event): |
| | 3849 | '''Save the current project in response to the |
| | 3850 | File/Save Project menu button |
| | 3851 | ''' |
| | 3852 | |
| | 3853 | if self.GSASprojectfile: |
| | 3854 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
| | 3855 | self.CheckNotebook() |
| | 3856 | G2IO.ProjFileSave(self) |
| | 3857 | else: |
| | 3858 | self.OnFileSaveas(event) |
| | 3859 | |
| | 3860 | def OnFileSaveas(self, event): |
| | 3861 | '''Save the current project in response to the |
| | 3862 | File/Save as menu button |
| | 3863 | ''' |
| | 3864 | if GSASIIpath.GetConfigValue('Starting_directory'): |
| | 3865 | pth = GSASIIpath.GetConfigValue('Starting_directory') |
| | 3866 | pth = os.path.expanduser(pth) |
| | 3867 | elif self.LastGPXdir: |
| | 3868 | pth = self.LastGPXdir |
| | 3869 | else: |
| | 3870 | pth = '.' |
| | 3871 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', pth, '', |
| | 3872 | 'GSAS-II project file (*.gpx)|*.gpx',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
| | 3873 | try: |
| | 3874 | if dlg.ShowModal() == wx.ID_OK: |
| | 3875 | self.GSASprojectfile = dlg.GetPath() |
| | 3876 | self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile) |
| | 3877 | self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile) |
| | 3878 | self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1]) |
| | 3879 | self.CheckNotebook() |
| | 3880 | G2IO.ProjFileSave(self) |
| | 3881 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
| | 3882 | finally: |
| | 3883 | dlg.Destroy() |
| | 3884 | |
| | 3885 | def ExpandAll(self,event): |
| | 3886 | '''Expand all tree items or those of a single type |
| | 3887 | ''' |
| | 3888 | txt = self.GetMenuBar().GetLabel(event.Id) |
| | 3889 | if txt == 'all': |
| | 3890 | self.ExpandingAll = True |
| | 3891 | try: |
| | 3892 | self.PatternTree.ExpandAll() |
| | 3893 | finally: |
| | 3894 | self.ExpandingAll = False |
| | 3895 | else: |
| | 3896 | self.ExpandingAll = True |
| | 3897 | try: |
| | 3898 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3899 | while item: |
| | 3900 | name = self.PatternTree.GetItemText(item) |
| | 3901 | if name.startswith(txt+' '): self.PatternTree.Expand(item) |
| | 3902 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3903 | finally: |
| | 3904 | self.ExpandingAll = False |
| | 3905 | |
| | 3906 | def MoveTreeItems(self,event): |
| | 3907 | '''Move tree items of a single type to the end of the tree |
| | 3908 | ''' |
| | 3909 | txt = self.GetMenuBar().GetLabel(event.Id) |
| | 3910 | # make a list of items to copy |
| | 3911 | copyList = [] |
| | 3912 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3913 | while item: |
| | 3914 | if self.PatternTree.GetItemText(item).startswith(txt+' '): |
| | 3915 | copyList.append(item) |
| | 3916 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 3917 | |
| | 3918 | self.ExpandingAll = True |
| | 3919 | try: |
| | 3920 | for item in copyList: |
| | 3921 | name = self.PatternTree.GetItemText(item) |
| | 3922 | newId = self.PatternTree.AppendItem(self.root,name) |
| | 3923 | self.PatternTree.SetItemPyData(newId,self.PatternTree.GetItemPyData(item)) |
| | 3924 | chld, chldcookie = self.PatternTree.GetFirstChild(item) |
| | 3925 | while chld: |
| | 3926 | chname = self.PatternTree.GetItemText(chld) |
| | 3927 | newCh = self.PatternTree.AppendItem(newId,chname) |
| | 3928 | self.PatternTree.SetItemPyData(newCh,self.PatternTree.GetItemPyData(chld)) |
| | 3929 | chld, chldcookie = self.PatternTree.GetNextChild(item, chldcookie) |
| | 3930 | self.PatternTree.Delete(item) |
| | 3931 | finally: |
| | 3932 | self.ExpandingAll = False |
| | 3933 | SelectDataTreeItem(self,self.root) |
| | 3934 | |
| | 3935 | def ExitMain(self, event): |
| | 3936 | '''Called if the main window is closed''' |
| | 3937 | if self.G2plotNB: |
| | 3938 | self.G2plotNB.Destroy() |
| | 3939 | if self.dataFrame: |
| | 3940 | self.dataFrame.Destroy() |
| | 3941 | if self.undofile: |
| | 3942 | os.remove(self.undofile) |
| | 3943 | sys.exit() |
| | 3944 | |
| | 3945 | def OnFileExit(self, event): |
| | 3946 | '''Called in response to the File/Quit menu button''' |
| | 3947 | if self.G2plotNB: |
| | 3948 | self.G2plotNB.Destroy() |
| | 3949 | if self.dataFrame: |
| | 3950 | self.dataFrame.Destroy() |
| | 3951 | self.Close() |
| | 3952 | |
| | 3953 | def OnExportPeakList(self,event): |
| | 3954 | nptand = lambda x: np.tan(x*math.pi/180.) |
| | 3955 | pth = G2G.GetExportPath(self) |
| | 3956 | dlg = wx.FileDialog(self, 'Choose output peak list file name', pth, '', |
| | 3957 | '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
| | 3958 | try: |
| | 3959 | if dlg.ShowModal() == wx.ID_OK: |
| | 3960 | self.peaklistfile = dlg.GetPath() |
| | 3961 | self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile) |
| | 3962 | file = open(self.peaklistfile,'w') |
| | 3963 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 3964 | while item: |
| | 3965 | name = self.PatternTree.GetItemText(item) |
| | 3966 | if 'PWDR' in name: |
| | 3967 | item2, cookie2 = self.PatternTree.GetFirstChild(item) |
| | 3968 | wave = 0.0 |
| | 3969 | while item2: |
| | 3970 | name2 = self.PatternTree.GetItemText(item2) |
| | 3971 | if name2 == 'Instrument Parameters': |
| | 3972 | Inst = self.PatternTree.GetItemPyData(item2)[0] |
| | 3973 | Type = Inst['Type'][0] |
| | 3974 | if 'T' not in Type: |
| | 3975 | wave = G2mth.getWave(Inst) |
| | 3976 | elif name2 == 'Peak List': |
| | 3977 | pkdata = self.PatternTree.GetItemPyData(item2) |
| | 3978 | peaks = pkdata['peaks'] |
| | 3979 | sigDict = pkdata['sigDict'] |
| | 3980 | item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) |
| | 3981 | file.write("#%s \n" % (name+' Peak List')) |
| | 3982 | if wave: |
| | 3983 | file.write('#wavelength = %10.6f\n'%(wave)) |
| | 3984 | if 'T' in Type: |
| | 3985 | file.write('#%9s %10s %10s %12s %10s %10s %10s %10s %10s\n'%('pos','dsp','esd','int','alp','bet','sig','gam','FWHM')) |
| | 3986 | else: |
| | 3987 | file.write('#%9s %10s %10s %12s %10s %10s %10s\n'%('pos','dsp','esd','int','sig','gam','FWHM')) |
| | 3988 | for ip,peak in enumerate(peaks): |
| | 3989 | dsp = G2lat.Pos2dsp(Inst,peak[0]) |
| | 3990 | if 'T' in Type: #TOF - more cols |
| | 3991 | esds = {'pos':0.,'int':0.,'alp':0.,'bet':0.,'sig':0.,'gam':0.} |
| | 3992 | for name in esds.keys(): |
| | 3993 | esds[name] = sigDict.get('%s%d'%(name,ip),0.) |
| | 3994 | sig = np.sqrt(peak[8]) |
| | 3995 | gam = peak[10] |
| | 3996 | esddsp = G2lat.Pos2dsp(Inst,esds['pos']) |
| | 3997 | FWHM = G2pwd.getgamFW(gam,sig) #to get delta-TOF from Gam(peak) |
| | 3998 | file.write("%10.2f %10.5f %10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \ |
| | 3999 | (peak[0],dsp,esddsp,peak[2],np.sqrt(max(0.0001,peak[4])),peak[6],peak[8],peak[10],FWHM)) |
| | 4000 | else: #CW |
| | 4001 | #get esds from sigDict for each peak & put in output - esds for sig & gam from UVWXY? |
| | 4002 | esds = {'pos':0.,'int':0.,'sig':0.,'gam':0.} |
| | 4003 | for name in esds.keys(): |
| | 4004 | esds[name] = sigDict.get('%s%d'%(name,ip),0.) |
| | 4005 | sig = np.sqrt(peak[4]) #var -> sig |
| | 4006 | gam = peak[6] |
| | 4007 | esddsp = 0.5*esds['pos']*dsp/nptand(peak[0]/2.) |
| | 4008 | FWHM = G2pwd.getgamFW(gam,sig) #to get delta-2-theta in deg. from Gam(peak) |
| | 4009 | file.write("%10.4f %10.5f %10.5f %12.2f %10.5f %10.5f %10.5f \n" % \ |
| | 4010 | (peak[0],dsp,esddsp,peak[2],np.sqrt(max(0.0001,peak[4]))/100.,peak[6]/100.,FWHM/100.)) #convert to deg |
| | 4011 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 4012 | file.close() |
| | 4013 | finally: |
| | 4014 | dlg.Destroy() |
| | 4015 | |
| | 4016 | def OnExportHKL(self,event): |
| | 4017 | pth = G2G.GetExportPath(self) |
| | 4018 | dlg = wx.FileDialog(self, 'Choose output reflection list file name', pth, '', |
| | 4019 | '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
| | 4020 | try: |
| | 4021 | if dlg.ShowModal() == wx.ID_OK: |
| | 4022 | self.peaklistfile = dlg.GetPath() |
| | 4023 | self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile) |
| | 4024 | file = open(self.peaklistfile,'w') |
| | 4025 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 4026 | while item: |
| | 4027 | name = self.PatternTree.GetItemText(item) |
| | 4028 | if 'PWDR' in name: |
| | 4029 | item2, cookie2 = self.PatternTree.GetFirstChild(item) |
| | 4030 | while item2: |
| | 4031 | name2 = self.PatternTree.GetItemText(item2) |
| | 4032 | if name2 == 'Reflection Lists': |
| | 4033 | data = self.PatternTree.GetItemPyData(item2) |
| | 4034 | phases = data.keys() |
| | 4035 | for phase in phases: |
| | 4036 | peaks = data[phase] |
| | 4037 | I100 = peaks['RefList'].T[8]*np.array([refl[11] for refl in peaks['RefList']]) |
| | 4038 | Imax = np.max(I100) |
| | 4039 | if Imax: |
| | 4040 | I100 *= 100.0/Imax |
| | 4041 | file.write("%s %s %s \n" % (name,phase,' Reflection List')) |
| | 4042 | if 'T' in peaks.get('Type','PXC'): |
| | 4043 | file.write('%s \n'%(' h k l m d-space TOF wid Fo**2 Fc**2 Icorr Prfo Trans ExtP I100')) |
| | 4044 | else: |
| | 4045 | file.write('%s \n'%(' h k l m d-space 2-theta wid Fo**2 Fc**2 Icorr Prfo Trans ExtP I100')) |
| | 4046 | for ipk,peak in enumerate(peaks['RefList']): |
| | 4047 | if 'T' in peaks.get('Type','PXC'): |
| | 4048 | sig = np.sqrt(peak[6]) |
| | 4049 | gam = peak[7] |
| | 4050 | FWHM = G2pwd.getgamFW(gam,sig) |
| | 4051 | file.write(" %3d %3d %3d %3d%10.5f%10.2f%10.5f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" % \ |
| | 4052 | (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8], |
| | 4053 | peak[9],peak[11],peak[12],peak[13],peak[14],I100[ipk])) |
| | 4054 | else: |
| | 4055 | sig = np.sqrt(peak[6]) |
| | 4056 | gam = peak[7] |
| | 4057 | FWHM = G2pwd.getgamFW(gam,sig) |
| | 4058 | file.write(" %3d %3d %3d %3d%10.5f%10.5f%10.5f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" % \ |
| | 4059 | (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM/100., |
| | 4060 | peak[8],peak[9],peak[11],peak[12],peak[13],peak[14],I100[ipk])) |
| | 4061 | item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) |
| | 4062 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 4063 | file.close() |
| | 4064 | finally: |
| | 4065 | dlg.Destroy() |
| | 4066 | |
| | 4067 | def OnExportPDF(self,event): |
| | 4068 | #need S(Q) and G(R) to be saved here - probably best from selection? |
| | 4069 | names = G2pdG.GetFileList(self,'PDF') |
| | 4070 | exports = [] |
| | 4071 | if names: |
| | 4072 | od = {'label_1':'Export I(Q)','value_1':False,'label_2':'Export S(Q)','value_2':False, |
| | 4073 | 'label_3':'Export F(Q)','value_3':False,'label_4':'Export G(R)','value_4':True, |
| | 4074 | 'label_5':'Make G(R) for pdfGUI','value_5':False} |
| | 4075 | dlg = G2G.G2MultiChoiceDialog(self,'Select','PDF patterns to export',names,extraOpts=od) |
| | 4076 | if dlg.ShowModal() == wx.ID_OK: |
| | 4077 | sel = dlg.GetSelections() |
| | 4078 | for x in sel: |
| | 4079 | exports.append(names[x]) |
| | 4080 | dlg.Destroy() |
| | 4081 | if exports: |
| | 4082 | PDFsaves = [od['value_1'],od['value_2'],od['value_3'],od['value_4'],od['value_5']] |
| | 4083 | G2IO.PDFSave(self,exports,PDFsaves) |
| | 4084 | |
| | 4085 | def OnMakePDFs(self,event): |
| | 4086 | '''Sets up PDF data structure filled with defaults; if found chemical formula is inserted |
| | 4087 | so a default PDF can be made. |
| | 4088 | ''' |
| | 4089 | sind = lambda x: math.sin(x*math.pi/180.) |
| | 4090 | tth2q = lambda t,w:4.0*math.pi*sind(t/2.0)/w |
| | 4091 | tof2q = lambda t,C:2.0*math.pi*C/t |
| | 4092 | TextList = [] |
| | 4093 | ElLists = [] |
| | 4094 | Qlimits = [] |
| | 4095 | Names = [] |
| | 4096 | if self.PatternTree.GetCount(): |
| | 4097 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 4098 | while id: |
| | 4099 | name = self.PatternTree.GetItemText(id) |
| | 4100 | Names.append(name) |
| | 4101 | if 'PWDR' in name: |
| | 4102 | TextList.append(name) |
| | 4103 | Data = self.PatternTree.GetItemPyData(id)[1] |
| | 4104 | pwdrMin = np.min(Data[1]) |
| | 4105 | Comments = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,id,'Comments')) |
| | 4106 | Parms = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,id,'Instrument Parameters'))[0] |
| | 4107 | fullLimits = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,id,'Limits'))[0] |
| | 4108 | if 'C' in Parms['Type'][0]: |
| | 4109 | wave = G2mth.getWave(Parms) |
| | 4110 | qMax = tth2q(fullLimits[1],wave) |
| | 4111 | else: #'T'of |
| | 4112 | qMax = tof2q(fullLimits[0],Parms['difC'][1]) |
| | 4113 | Qlimits.append([0.9*qMax,qMax]) |
| | 4114 | ElList = {} |
| | 4115 | sumnum = 1. |
| | 4116 | for item in Comments: #grab chemical formula from Comments |
| | 4117 | if 'formula' in item[:15].lower(): |
| | 4118 | formula = item.split('=')[1].split() |
| | 4119 | try: |
| | 4120 | elems = formula[::2] |
| | 4121 | nums = formula[1::2] |
| | 4122 | Formula = zip(elems,nums) |
| | 4123 | sumnum = 0. |
| | 4124 | for [elem,num] in Formula: |
| | 4125 | ElData = G2elem.GetElInfo(elem,Parms) |
| | 4126 | ElData['FormulaNo'] = float(num) |
| | 4127 | sumnum += float(num) |
| | 4128 | ElList[elem] = ElData |
| | 4129 | |
| | 4130 | except ValueError: |
| | 4131 | ElData = G2elem.GetElInfo(formula[0],Parms) |
| | 4132 | ElData['FormulaNo'] = 1.0 |
| | 4133 | ElList[elem] = ElData |
| | 4134 | ElLists.append(ElList) |
| | 4135 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 4136 | if len(TextList) < 1: |
| | 4137 | self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern') |
| | 4138 | return |
| | 4139 | dlg = G2G.G2MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE) |
| | 4140 | try: |
| | 4141 | if dlg.ShowModal() == wx.ID_OK: |
| | 4142 | for i in dlg.GetSelections(): |
| | 4143 | PDFnames = GetPatternTreeDataNames(self,['PDF ',]) |
| | 4144 | G2obj.CreatePDFitems(self,TextList[i],ElLists[i],Qlimits[i],sumnum,pwdrMin,PDFnames) |
| | 4145 | for item in self.ExportPDF: item.Enable(True) |
| | 4146 | finally: |
| | 4147 | dlg.Destroy() |
| | 4148 | |
| | 4149 | def GetPWDRdatafromTree(self,PWDRname): |
| | 4150 | ''' Returns powder data from GSASII tree |
| | 4151 | |
| | 4152 | :param str PWDRname: a powder histogram name as obtained from |
| | 4153 | :meth:`GSASIIstruct.GetHistogramNames` |
| | 4154 | |
| | 4155 | :returns: PWDRdata = powder data dictionary with |
| | 4156 | Powder data arrays, Limits, Instrument Parameters, |
| | 4157 | Sample Parameters |
| | 4158 | ''' |
| | 4159 | PWDRdata = {} |
| | 4160 | try: |
| | 4161 | PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ? |
| | 4162 | except ValueError: |
| | 4163 | PWDRdata['wtFactor'] = 1.0 |
| | 4164 | PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays |
| | 4165 | PWDRdata['Limits'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,PWDRname,'Limits')) |
| | 4166 | PWDRdata['Background'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,PWDRname,'Background')) |
| | 4167 | PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,PWDRname,'Instrument Parameters')) |
| | 4168 | PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,PWDRname,'Sample Parameters')) |
| | 4169 | PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,PWDRname,'Reflection Lists')) |
| | 4170 | if 'ranId' not in PWDRdata: # patch, add a random Id |
| | 4171 | PWDRdata['ranId'] = ran.randint(0,sys.maxint) |
| | 4172 | if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point |
| | 4173 | PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId'] |
| | 4174 | return PWDRdata |
| | 4175 | |
| | 4176 | def GetHKLFdatafromTree(self,HKLFname): |
| | 4177 | ''' Returns single crystal data from GSASII tree |
| | 4178 | |
| | 4179 | :param str HKLFname: a single crystal histogram name as obtained |
| | 4180 | from |
| | 4181 | :meth:`GSASIIstruct.GetHistogramNames` |
| | 4182 | |
| | 4183 | :returns: HKLFdata = single crystal data list of reflections |
| | 4184 | |
| | 4185 | ''' |
| | 4186 | HKLFdata = {} |
| | 4187 | HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ? |
| | 4188 | # try: |
| | 4189 | # HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ? |
| | 4190 | # except ValueError: |
| | 4191 | # HKLFdata['wtFactor'] = 1.0 |
| | 4192 | HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1] |
| | 4193 | HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,HKLFname,'Instrument Parameters')) |
| | 4194 | return HKLFdata |
| | 4195 | |
| | 4196 | def GetPhaseData(self): |
| | 4197 | '''Returns a dict with defined phases. |
| | 4198 | Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to |
| | 4199 | get same info from GPX file. |
| | 4200 | ''' |
| | 4201 | phaseData = {} |
| | 4202 | if GetPatternTreeItemId(self,self.root,'Phases'): |
| | 4203 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 4204 | else: |
| | 4205 | print 'no phases found in GetPhaseData' |
| | 4206 | sub = None |
| | 4207 | if sub: |
| | 4208 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 4209 | while item: |
| | 4210 | phaseName = self.PatternTree.GetItemText(item) |
| | 4211 | phaseData[phaseName] = self.PatternTree.GetItemPyData(item) |
| | 4212 | if 'ranId' not in phaseData[phaseName]: |
| | 4213 | phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint) |
| | 4214 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 4215 | return phaseData |
| | 4216 | |
| | 4217 | def GetPhaseInfofromTree(self): |
| | 4218 | '''Get the phase names and their rId values, |
| | 4219 | also the histograms used in each phase. |
| | 4220 | |
| | 4221 | :returns: (phaseRIdList, usedHistograms) where |
| | 4222 | |
| | 4223 | * phaseRIdList is a list of random Id values for each phase |
| | 4224 | * usedHistograms is a dict where the keys are the phase names |
| | 4225 | and the values for each key are a list of the histogram names |
| | 4226 | used in each phase. |
| | 4227 | ''' |
| | 4228 | phaseRIdList = [] |
| | 4229 | usedHistograms = {} |
| | 4230 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 4231 | if sub: |
| | 4232 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 4233 | while item: |
| | 4234 | phaseName = self.PatternTree.GetItemText(item) |
| | 4235 | ranId = self.PatternTree.GetItemPyData(item).get('ranId') |
| | 4236 | if ranId: phaseRIdList.append(ranId) |
| | 4237 | data = self.PatternTree.GetItemPyData(item) |
| | 4238 | UseList = data['Histograms'] |
| | 4239 | usedHistograms[phaseName] = UseList.keys() |
| | 4240 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 4241 | return phaseRIdList,usedHistograms |
| | 4242 | |
| | 4243 | def GetPhaseNames(self): |
| | 4244 | '''Returns a list of defined phases. |
| | 4245 | Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to |
| | 4246 | get same info from GPX file. |
| | 4247 | ''' |
| | 4248 | phaseNames = [] |
| | 4249 | if GetPatternTreeItemId(self,self.root,'Phases'): |
| | 4250 | sub = GetPatternTreeItemId(self,self.root,'Phases') |
| | 4251 | else: |
| | 4252 | print 'no phases found in GetPhaseNames' |
| | 4253 | sub = None |
| | 4254 | if sub: |
| | 4255 | item, cookie = self.PatternTree.GetFirstChild(sub) |
| | 4256 | while item: |
| | 4257 | phase = self.PatternTree.GetItemText(item) |
| | 4258 | phaseNames.append(phase) |
| | 4259 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
| | 4260 | return phaseNames |
| | 4261 | |
| | 4262 | def GetHistogramNames(self,hType): |
| | 4263 | """ Returns a list of histogram names found in the GSASII data tree |
| | 4264 | Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to |
| | 4265 | get same info from GPX file. |
| | 4266 | |
| | 4267 | :param str hType: list of histogram types |
| | 4268 | :return: list of histogram names |
| | 4269 | |
| | 4270 | """ |
| | 4271 | HistogramNames = [] |
| | 4272 | if self.PatternTree.GetCount(): |
| | 4273 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
| | 4274 | while item: |
| | 4275 | name = self.PatternTree.GetItemText(item) |
| | 4276 | if name[:4] in hType: |
| | 4277 | HistogramNames.append(name) |
| | 4278 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
| | 4279 | |
| | 4280 | return HistogramNames |
| | 4281 | |
| | 4282 | def GetUsedHistogramsAndPhasesfromTree(self): |
| | 4283 | ''' Returns all histograms that are found in any phase |
| | 4284 | and any phase that uses a histogram. |
| | 4285 | This also assigns numbers to used phases and histograms by the |
| | 4286 | order they appear in the file. |
| | 4287 | Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to |
| | 4288 | get same info from GPX file. |
| | 4289 | |
| | 4290 | :returns: (Histograms,Phases) |
| | 4291 | |
| | 4292 | * Histograms = dictionary of histograms as {name:data,...} |
| | 4293 | * Phases = dictionary of phases that use histograms |
| | 4294 | ''' |
| | 4295 | Histograms = {} |
| | 4296 | Phases = {} |
| | 4297 | phaseNames = self.GetPhaseNames() |
| | 4298 | phaseData = self.GetPhaseData() |
| | 4299 | histoList = self.GetHistogramNames(['PWDR','HKLF']) |
| | 4300 | |
| | 4301 | for phase in phaseData: |
| | 4302 | Phase = phaseData[phase] |
| | 4303 | pId = phaseNames.index(phase) |
| | 4304 | Phase['pId'] = pId |
| | 4305 | if Phase['Histograms']: |
| | 4306 | if phase not in Phases: |
| | 4307 | Phases[phase] = Phase |
| | 4308 | for hist in Phase['Histograms']: |
| | 4309 | if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True |
| | 4310 | Phase['Histograms'][hist]['Use'] = True |
| | 4311 | if hist not in Histograms and Phase['Histograms'][hist]['Use']: |
| | 4312 | item = GetPatternTreeItemId(self,self.root,hist) |
| | 4313 | if item: |
| | 4314 | if 'PWDR' in hist[:4]: |
| | 4315 | Histograms[hist] = self.GetPWDRdatafromTree(item) |
| | 4316 | elif 'HKLF' in hist[:4]: |
| | 4317 | Histograms[hist] = self.GetHKLFdatafromTree(item) |
| | 4318 | hId = histoList.index(hist) |
| | 4319 | Histograms[hist]['hId'] = hId |
| | 4320 | else: # would happen if a referenced histogram were renamed or deleted |
| | 4321 | print('For phase "'+phase+ |
| | 4322 | '" unresolved reference to histogram "'+hist+'"') |
| | 4323 | #G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases) |
| | 4324 | G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData) |
| | 4325 | return Histograms,Phases |
| | 4326 | |
| | 4327 | def MakeLSParmDict(self): |
| | 4328 | '''Load all parameters used for computation from the tree into a |
| | 4329 | dict of paired values [value, refine flag]. Note that this is |
| | 4330 | different than the parmDict used in the refinement, which only has |
| | 4331 | values. |
| | 4332 | |
| | 4333 | Note that similar things are done in |
| | 4334 | :meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and |
| | 4335 | :func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from |
| | 4336 | a GPX file). |
| | 4337 | |
| | 4338 | :returns: (parmDict,varyList) where: |
| | 4339 | |
| | 4340 | * parmDict is a dict with values and refinement flags |
| | 4341 | for each parameter and |
| | 4342 | * varyList is a list of variables (refined parameters). |
| | 4343 | ''' |
| | 4344 | parmDict = {} |
| | 4345 | Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree() |
| | 4346 | for phase in Phases: |
| | 4347 | if 'pId' not in Phases[phase]: |
| | 4348 | self.ErrorDialog('View parameter error','You must run least squares at least once') |
| | 4349 | raise Exception,'No pId for phase '+phase |
| | 4350 | rigidbodyDict = self.PatternTree.GetItemPyData( |
| | 4351 | GetPatternTreeItemId(self,self.root,'Rigid bodies')) |
| | 4352 | rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False) |
| | 4353 | rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) |
| | 4354 | Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) |
| | 4355 | hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False) |
| | 4356 | histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False) |
| | 4357 | varyList = rbVary+phaseVary+hapVary+histVary |
| | 4358 | parmDict.update(rbDict) |
| | 4359 | parmDict.update(phaseDict) |
| | 4360 | parmDict.update(hapDict) |
| | 4361 | parmDict.update(histDict) |
| | 4362 | for parm in parmDict: |
| | 4363 | if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2', |
| | 4364 | 'Omega','Chi','Phi','nDebye','nPeaks']: |
| | 4365 | parmDict[parm] = [parmDict[parm],'-'] |
| | 4366 | elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']: |
| | 4367 | parmDict[parm] = [parmDict[parm],'-'] |
| | 4368 | elif parm in varyList: |
| | 4369 | parmDict[parm] = [parmDict[parm],'T'] |
| | 4370 | else: |
| | 4371 | parmDict[parm] = [parmDict[parm],'F'] |
| | 4372 | # for i in parmDict: print i,'\t',parmDict[i] |
| | 4373 | # fl = open('parmDict.dat','wb') |
| | 4374 | # import cPickle |
| | 4375 | # cPickle.dump(parmDict,fl,1) |
| | 4376 | # fl.close() |
| | 4377 | return parmDict,varyList |
| | 4378 | |
| | 4379 | def OnShowLSParms(self,event): |
| | 4380 | '''Displays a window showing all parameters in the refinement. |
| | 4381 | Called from the Calculate/View LS Parms menu. |
| | 4382 | ''' |
| | 4383 | try: |
| | 4384 | parmDict,varyList = self.MakeLSParmDict() |
| | 4385 | except: |
| | 4386 | print('Error retrieving parameters') |
| | 4387 | return |
| | 4388 | parmValDict = {} |
| | 4389 | for i in parmDict: |
| | 4390 | parmValDict[i] = parmDict[i][0] |
| | 4391 | |
| | 4392 | reqVaryList = tuple(varyList) # save requested variables |
| | 4393 | try: |
| | 4394 | # process constraints |
| | 4395 | sub = GetPatternTreeItemId(self,self.root,'Constraints') |
| | 4396 | Constraints = self.PatternTree.GetItemPyData(sub) |
| | 4397 | constList = [] |
| | 4398 | for item in Constraints: |
| | 4399 | if item.startswith('_'): continue |
| | 4400 | constList += Constraints[item] |
| | 4401 | G2mv.InitVars() |
| | 4402 | constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList) |
| | 4403 | groups,parmlist = G2mv.GroupConstraints(constrDict) |
| | 4404 | G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmValDict) |
| | 4405 | G2mv.Map2Dict(parmValDict,varyList) |
| | 4406 | except: |
| | 4407 | pass |
| | 4408 | dlg = G2G.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList) |
| | 4409 | dlg.ShowModal() |
| | 4410 | dlg.Destroy() |
| | 4411 | |
| | 4412 | def OnRefine(self,event): |
| | 4413 | '''Perform a refinement. |
| | 4414 | Called from the Calculate/Refine menu. |
| | 4415 | ''' |
| | 4416 | Id = GetPatternTreeItemId(self,self.root,'Sequential results') |
| | 4417 | if Id: |
| | 4418 | dlg = wx.MessageDialog( |
| | 4419 | self, |
| | 4420 | 'Your last refinement was sequential. Continue with "Refine", removing previous sequential results?', |
| | 4421 | 'Remove sequential results?',wx.OK|wx.CANCEL) |
| | 4422 | if dlg.ShowModal() == wx.ID_OK: |
| | 4423 | self.PatternTree.Delete(Id) |
| | 4424 | dlg.Destroy() |
| | 4425 | else: |
| | 4426 | dlg.Destroy() |
| | 4427 | return |
| | 4428 | self.OnFileSave(event) |
| | 4429 | # check that constraints are OK here |
| | 4430 | errmsg, warnmsg = G2stIO.ReadCheckConstraints(self.GSASprojectfile) |
| | 4431 | if errmsg: |
| | 4432 | self.ErrorDialog('Refinement error',errmsg) |
| | 4433 | return |
| | 4434 | if warnmsg: |
| | 4435 | print('Conflict between refinment flag settings and constraints:\n'+ |
| | 4436 | warnmsg+'\nRefinement not possible') |
| | 4437 | self.ErrorDialog('Refinement Flag Error', |
| | 4438 | 'Conflict between refinement flag settings and constraints:\n'+ |
| | 4439 | warnmsg+'\nRefinement not possible') |
| | 4440 | return |
| | 4441 | dlg = wx.ProgressDialog('Residual','All data Rw =',101.0, |
| | 4442 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT, |
| | 4443 | parent=self) |
| | 4444 | Size = dlg.GetSize() |
| | 4445 | if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0 |
| | 4446 | dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x |
| | 4447 | dlg.CenterOnParent() |
| | 4448 | Rw = 100.00 |
| | 4449 | self.SaveTreeSetting() |
| | 4450 | self.PatternTree.SaveExposedItems() |
| | 4451 | try: |
| | 4452 | OK,Msg = G2stMn.Refine(self.GSASprojectfile,dlg) #Msg is Rvals dict if Ok=True |
| | 4453 | finally: |
| | 4454 | dlg.Update(101.) # forces the Auto_Hide; needed after move w/Win & wx3.0 |
| | 4455 | dlg.Destroy() |
| | 4456 | wx.Yield() |
| | 4457 | if OK: |
| | 4458 | Rw = Msg['Rwp'] |
| | 4459 | lamMax = Msg.get('lamMax',0.001) |
| | 4460 | lst = os.path.splitext(os.path.abspath(self.GSASprojectfile))[0] |
| | 4461 | text = u'Detailed results are in '+lst+'.lst\n\nLoad new result?' |
| | 4462 | if lamMax >= 10.: |
| | 4463 | text += '\nWARNING: Steepest descents dominates;'+ \ |
| | 4464 | ' minimum may not have been reached\nor result may be false minimum.'+ \ |
| | 4465 | ' You should reconsider your parameter suite' |
| | 4466 | dlg2 = wx.MessageDialog(self,text,'Refinement results, Rw =%.3f'%(Rw),wx.OK|wx.CANCEL) |
| | 4467 | try: |
| | 4468 | if dlg2.ShowModal() == wx.ID_OK: |
| | 4469 | self.PatternTree.DeleteChildren(self.root) |
| | 4470 | self.HKL = [] |
| | 4471 | G2IO.ProjFileOpen(self,False) |
| | 4472 | self.PatternTree.RestoreExposedItems() |
| | 4473 | self.ResetPlots() |
| | 4474 | finally: |
| | 4475 | dlg2.Destroy() |
| | 4476 | else: |
| | 4477 | self.ErrorDialog('Refinement error',Msg) |
| | 4478 | |
| | 4479 | def SaveTreeSetting(self): |
| | 4480 | 'Save the last tree setting' |
| | 4481 | oldId = self.PatternTree.GetSelection() #retain current selection |
| | 4482 | oldPath = self.GetTreeItemsList(oldId) |
| | 4483 | self.lastTreeSetting = oldPath |
| | 4484 | # note that for reasons unclear, it does not seem necessary to reload the Atoms tab |
| | 4485 | #parentName = '' |
| | 4486 | #tabId = None |
| | 4487 | # parentId = self.PatternTree.GetItemParent(oldId) |
| | 4488 | # if parentId: |
| | 4489 | # parentName = self.PatternTree.GetItemText(parentId) #find the current data tree name |
| | 4490 | # if 'Phases' in parentName: |
| | 4491 | # tabId = self.dataDisplay.GetSelection() |
| | 4492 | #self.lastTreeSetting = oldPath,tabId |
| | 4493 | #GSASIIpath.IPyBreak() |
| | 4494 | |
| | 4495 | def TestResetPlot(self,event): |
| | 4496 | '''Debug code to test cleaning up plots after a refinement''' |
| | 4497 | #for i in range(self.G2plotNB.nb.GetPageCount()): |
| | 4498 | # [self.G2plotNB.nb.GetPageText(i) |
| | 4499 | # save current tree item and (if needed) atoms tab |
| | 4500 | self.SaveTreeSetting() |
| | 4501 | self.ResetPlots() |
| | 4502 | |
| | 4503 | def ResetPlots(self): |
| | 4504 | '''This reloads the current tree item, often drawing a plot. It refreshes any plots |
| | 4505 | that have registered a refresh routine (see G2plotNB.RegisterRedrawRoutine) |
| | 4506 | and deletes all plots that have not been refreshed and |
| | 4507 | require one (see G2plotNB.SetNoDelete). |
| | 4508 | ''' |
| | 4509 | lastRaisedPlotTab = self.G2plotNB.lastRaisedPlotTab # save the last page saved |
| | 4510 | #print 'lastRaisedPlotTab=',lastRaisedPlotTab |
| | 4511 | self.G2plotNB.lastRaisedPlotTab = None |
| | 4512 | # mark displayed plots as invalid |
| | 4513 | for lbl,frame in zip(self.G2plotNB.plotList,self.G2plotNB.panelList): |
| | 4514 | frame.plotInvalid = True |
| | 4515 | # reload current tree item, triggering the routine to redraw the data window and possibly a plot |
| | 4516 | #oldPath,tabId = self.lastTreeSetting |
| | 4517 | oldPath = self.lastTreeSetting |
| | 4518 | Id = self.root |
| | 4519 | for txt in oldPath: |
| | 4520 | Id = GetPatternTreeItemId(self, Id, txt) |
| | 4521 | self.PickIdText = None #force reload of page |
| | 4522 | if Id: |
| | 4523 | self.PickId = Id |
| | 4524 | self.PatternTree.SelectItem(Id) |
| | 4525 | # update other self-updating plots |
| | 4526 | # for lbl,frame in zip(self.G2plotNB.plotList,self.G2plotNB.panelList): |
| | 4527 | # if frame.plotInvalid and frame.replotFunction: |
| | 4528 | # frame.replotFunction(*frame.replotArgs,**frame.replotKWargs) |
| | 4529 | # delete any remaining plots that are still invalid and need a refresh |
| | 4530 | for lbl,frame in zip(self.G2plotNB.plotList,self.G2plotNB.panelList): |
| | 4531 | if frame.plotInvalid and frame.plotRequiresRedraw: |
| | 4532 | self.G2plotNB.Delete(lbl) |
| | 4533 | # put the previously last-raised tab on top, if present. If not, use the one corresponding to |
| | 4534 | # the last tree item to be selected |
| | 4535 | wx.CallAfter(self.G2plotNB.RaiseLastPage,lastRaisedPlotTab,self.G2plotNB.lastRaisedPlotTab) |
| | 4536 | |
| | 4537 | def OnSeqRefine(self,event): |
| | 4538 | '''Perform a sequential refinement. |
| | 4539 | Called from the Calculate/Sequential refine menu. |
| | 4540 | ''' |
| | 4541 | Id = GetPatternTreeItemId(self,self.root,'Sequential results') |
| | 4542 | if not Id: |
| | 4543 | Id = self.PatternTree.AppendItem(self.root,text='Sequential results') |
| | 4544 | self.PatternTree.SetItemPyData(Id,{}) |
| | 4545 | self.G2plotNB.Delete('Sequential refinement') #clear away probably invalid plot |
| | 4546 | Controls = self.PatternTree.GetItemPyData(GetPatternTreeItemId(self,self.root, 'Controls')) |
| | 4547 | if not Controls.get('Seq Data'): |
| | 4548 | print('Error: a sequential refinement has not been set up') |
| | 4549 | return |
| | 4550 | Controls['ShowCell'] = True |
| | 4551 | self.OnFileSave(event) |
| | 4552 | # check that constraints are OK here |
| | 4553 | errmsg, warnmsg = G2stIO.ReadCheckConstraints(self.GSASprojectfile) |
| | 4554 | if errmsg: |
| | 4555 | self.ErrorDialog('Refinement error',errmsg) |
| | 4556 | return |
| | 4557 | if warnmsg: |
| | 4558 | print('Conflict between refinment flag settings and constraints:\n'+ |
| | 4559 | warnmsg+'\nRefinement not possible') |
| | 4560 | self.ErrorDialog('Refinement Flag Error', |
| | 4561 | 'Conflict between refinment flag settings and constraints:\n'+ |
| | 4562 | warnmsg+'\nRefinement not possible') |
| | 4563 | return |
| | 4564 | self.PatternTree.SaveExposedItems() |
| | 4565 | dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0, |
| | 4566 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT, |
| | 4567 | parent=self) |
| | 4568 | Size = dlg.GetSize() |
| | 4569 | if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0 |
| | 4570 | dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x |
| | 4571 | dlg.CenterOnParent() |
| | 4572 | try: |
| | 4573 | OK,Msg = G2stMn.SeqRefine(self.GSASprojectfile,dlg,G2plt.SequentialPlotP |
