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source: trunk/GSASIIphsGUI.py @ 736

Last change on this file since 736 was 736, checked in by vondreele, 11 years ago
add space group choice to cell indexing page
Property svn:keywords set to `Date Author Revision URL Id`
File size: 202.9 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-08-25 17:27:08 +0000 (Sat, 25 Aug 2012) $
5	# $Author: vondreele $
6	# $Revision: 736 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 736 2012-08-25 17:27:08Z vondreele $
9	########### SVN repository information ###################
10	import wx
11	import wx.grid as wg
12	import matplotlib as mpl
13	import math
14	import copy
15	import time
16	import sys
17	import random as ran
18	import cPickle
19	import GSASIIpath
20	GSASIIpath.SetVersionNumber("$Revision: 736 $")
21	import GSASIIlattice as G2lat
22	import GSASIIspc as G2spc
23	import GSASIIElem as G2elem
24	import GSASIIElemGUI as G2elemGUI
25	import GSASIIplot as G2plt
26	import GSASIIgrid as G2gd
27	import GSASIIIO as G2IO
28	import GSASIIstruct as G2str
29	import GSASIImath as G2mth
30	import GSASIIpwd as G2pwd
31	import numpy as np
32	import numpy.linalg as nl
33	import numpy.ma as ma
34
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	WHITE = wx.Colour(255,255,255)
37	BLACK = wx.Colour(0,0,0)
38	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,
39	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
40	# trig functions in degrees
41	sind = lambda x: math.sin(x*math.pi/180.)
42	tand = lambda x: math.tan(x*math.pi/180.)
43	cosd = lambda x: math.cos(x*math.pi/180.)
44	asind = lambda x: 180.*math.asin(x)/math.pi
45
46	class SymOpDialog(wx.Dialog):
47	def __init__(self,parent,SGData,New=True,ForceUnit=False):
48	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
49	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
50	panel = wx.Panel(self)
51	self.SGData = SGData
52	self.New = New
53	self.Force = ForceUnit
54	self.OpSelected = [0,0,0,[0,0,0],False,False]
55	mainSizer = wx.BoxSizer(wx.VERTICAL)
56	if ForceUnit:
57	choice = ['No','Yes']
58	self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice)
59	self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
60	mainSizer.Add(self.force,0,wx.ALIGN_CENTER_VERTICAL)
61	mainSizer.Add((5,5),0)
62	if SGData['SGInv']:
63	choice = ['No','Yes']
64	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
65	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
66	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
67	mainSizer.Add((5,5),0)
68	if SGData['SGLatt'] != 'P':
69	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
70	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
71	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
72	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
73	mainSizer.Add((5,5),0)
74	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
75	Ncol = 2
76	else:
77	Ncol = 3
78	OpList = []
79	for M,T in SGData['SGOps']:
80	OpList.append(G2spc.MT2text(M,T))
81	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
82	majorDimension=Ncol)
83	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
84	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
85	mainSizer.Add((5,5),0)
86	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
87	mainSizer.Add((5,5),0)
88	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
89	cellSizer.Add((5,0),0)
90	cellName = ['X','Y','Z']
91	self.cell = []
92	for i in range(3):
93	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
94	self.cell[-1].SetRange(-3,3)
95	self.cell[-1].SetValue(0)
96	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
97	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
98	mainSizer.Add(cellSizer,0,)
99	if self.New:
100	choice = ['No','Yes']
101	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
102	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
103	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
104	mainSizer.Add((5,5),0)
105
106	OkBtn = wx.Button(panel,-1,"Ok")
107	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
108	cancelBtn = wx.Button(panel,-1,"Cancel")
109	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
110	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
111	btnSizer.Add((20,20),1)
112	btnSizer.Add(OkBtn)
113	btnSizer.Add((20,20),1)
114	btnSizer.Add(cancelBtn)
115	btnSizer.Add((20,20),1)
116
117	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
118	panel.SetSizer(mainSizer)
119	panel.Fit()
120	self.Fit()
121
122	def OnOpSelect(self,event):
123	if self.SGData['SGInv']:
124	self.OpSelected[0] = self.inv.GetSelection()
125	if self.SGData['SGLatt'] != 'P':
126	self.OpSelected[1] = self.latt.GetSelection()
127	self.OpSelected[2] = self.oprs.GetSelection()
128	for i in range(3):
129	self.OpSelected[3][i] = float(self.cell[i].GetValue())
130	if self.New:
131	self.OpSelected[4] = self.new.GetSelection()
132	if self.Force:
133	self.OpSelected[5] = self.force.GetSelection()
134
135	def GetSelection(self):
136	return self.OpSelected
137
138	def OnOk(self,event):
139	parent = self.GetParent()
140	parent.Raise()
141	self.EndModal(wx.ID_OK)
142
143	def OnCancel(self,event):
144	parent = self.GetParent()
145	parent.Raise()
146	self.EndModal(wx.ID_CANCEL)
147
148	class DisAglDialog(wx.Dialog):
149
150	def __default__(self,data,default):
151	if data:
152	self.data = data
153	else:
154	self.data = {}
155	self.data['Name'] = default['Name']
156	self.data['Factors'] = [0.85,0.85]
157	self.data['AtomTypes'] = default['AtomTypes']
158	self.data['BondRadii'] = default['BondRadii']
159	self.data['AngleRadii'] = default['AngleRadii']
160
161	def __init__(self,parent,data,default):
162	wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls',
163	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
164	self.default = default
165	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
166	self.__default__(data,self.default)
167	self.Draw(self.data)
168
169	def Draw(self,data):
170	self.panel.Destroy()
171	self.panel = wx.Panel(self)
172	mainSizer = wx.BoxSizer(wx.VERTICAL)
173	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
174	0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
175	mainSizer.Add((10,10),1)
176
177	radiiSizer = wx.FlexGridSizer(2,3,5,5)
178	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL)
179	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
180	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
181	self.objList = {}
182	for id,item in enumerate(self.data['AtomTypes']):
183	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL)
184	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
185	self.objList[bRadii.GetId()] = ['BondRadii',id]
186	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
187	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
188	radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL)
189	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
190	self.objList[aRadii.GetId()] = ['AngleRadii',id]
191	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
192	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
193	radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL)
194	mainSizer.Add(radiiSizer,0,wx.EXPAND)
195	factorSizer = wx.FlexGridSizer(2,2,5,5)
196	Names = ['Bond','Angle']
197	for i,name in enumerate(Names):
198	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL)
199	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
200	self.objList[bondFact.GetId()] = ['Factors',i]
201	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
202	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
203	factorSizer.Add(bondFact)
204	mainSizer.Add(factorSizer,0,wx.EXPAND)
205
206	OkBtn = wx.Button(self.panel,-1,"Ok")
207	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
208	ResetBtn = wx.Button(self.panel,-1,'Reset')
209	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
210	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
211	btnSizer.Add((20,20),1)
212	btnSizer.Add(OkBtn)
213	btnSizer.Add(ResetBtn)
214	btnSizer.Add((20,20),1)
215	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
216	self.panel.SetSizer(mainSizer)
217	self.panel.Fit()
218	self.Fit()
219
220	def OnRadiiVal(self,event):
221	Obj = event.GetEventObject()
222	item = self.objList[Obj.GetId()]
223	try:
224	self.data[item[0]][item[1]] = float(Obj.GetValue())
225	except ValueError:
226	pass
227	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
228
229	def GetData(self):
230	return self.data
231
232	def OnOk(self,event):
233	parent = self.GetParent()
234	parent.Raise()
235	self.EndModal(wx.ID_OK)
236
237	def OnReset(self,event):
238	data = {}
239	self.__default__(data,self.default)
240	self.Draw(self.data)
241
242	class SingleFloatDialog(wx.Dialog):
243
244	def __init__(self,parent,title,prompt,value,limits=[0.,1.]):
245	wx.Dialog.__init__(self,parent,-1,title,
246	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
247	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
248	self.limits = limits
249	self.value = value
250	self.prompt = prompt
251	self.Draw()
252
253	def Draw(self):
254
255	def OnValItem(event):
256	try:
257	val = float(valItem.GetValue())
258	if val < self.limits[0] or val > self.limits[1]:
259	raise ValueError
260	except ValueError:
261	val = self.value
262	self.value = val
263	valItem.SetValue('%.5g'%(self.value))
264
265	self.panel.Destroy()
266	self.panel = wx.Panel(self)
267	mainSizer = wx.BoxSizer(wx.VERTICAL)
268	mainSizer.Add(wx.StaticText(self.panel,-1,self.prompt),0,wx.ALIGN_CENTER)
269	valItem = wx.TextCtrl(self.panel,-1,value='%.5g'%(self.value),style=wx.TE_PROCESS_ENTER)
270	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
271	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
272	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
273	OkBtn = wx.Button(self.panel,-1,"Ok")
274	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
275	CancelBtn = wx.Button(self.panel,-1,'Cancel')
276	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
277	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
278	btnSizer.Add((20,20),1)
279	btnSizer.Add(OkBtn)
280	btnSizer.Add(CancelBtn)
281	btnSizer.Add((20,20),1)
282	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
283	self.panel.SetSizer(mainSizer)
284	self.panel.Fit()
285	self.Fit()
286
287	def GetValue(self):
288	return self.value
289
290	def OnOk(self,event):
291	parent = self.GetParent()
292	parent.Raise()
293	self.EndModal(wx.ID_OK)
294
295	def OnCancel(self,event):
296	parent = self.GetParent()
297	parent.Raise()
298	self.EndModal(wx.ID_CANCEL)
299
300	class GridFractionEditor(wg.PyGridCellEditor):
301	def __init__(self,grid):
302	wg.PyGridCellEditor.__init__(self)
303
304	def Create(self, parent, id, evtHandler):
305	self._tc = wx.TextCtrl(parent, id, "")
306	self._tc.SetInsertionPoint(0)
307	self.SetControl(self._tc)
308
309	if evtHandler:
310	self._tc.PushEventHandler(evtHandler)
311
312	self._tc.Bind(wx.EVT_CHAR, self.OnChar)
313
314	def SetSize(self, rect):
315	self._tc.SetDimensions(rect.x, rect.y, rect.width+2, rect.height+2,
316	wx.SIZE_ALLOW_MINUS_ONE)
317
318	def BeginEdit(self, row, col, grid):
319	self.startValue = grid.GetTable().GetValue(row, col)
320	self._tc.SetValue(str(self.startValue))
321	self._tc.SetInsertionPointEnd()
322	self._tc.SetFocus()
323	self._tc.SetSelection(0, self._tc.GetLastPosition())
324
325	def EndEdit(self, row, col, grid):
326	changed = False
327
328	val = self._tc.GetValue()
329
330	if val != self.startValue:
331	changed = True
332	if '/' in val and '.' not in val:
333	val += '.'
334	try:
335	val = float(eval(val))
336	except (SyntaxError,NameError):
337	val = self.startValue
338	grid.GetTable().SetValue(row, col, val) # update the table
339
340	self.startValue = ''
341	self._tc.SetValue('')
342	return changed
343
344	def Reset(self):
345	self._tc.SetValue(self.startValue)
346	self._tc.SetInsertionPointEnd()
347
348	def Clone(self):
349	return GridFractionEditor(grid)
350
351	def StartingKey(self, evt):
352	self.OnChar(evt)
353	if evt.GetSkipped():
354	self._tc.EmulateKeyPress(evt)
355
356	def OnChar(self, evt):
357	key = evt.GetKeyCode()
358	if key > 255:
359	evt.Skip()
360	return
361	char = chr(key)
362	if char in '.+-/0123456789':
363	self._tc.WriteText(char)
364	else:
365	evt.Skip()
366
367	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
368	indx = []
369	for i,atom in enumerate(atomData):
370	if Draw and atom[-3] in IDs:
371	indx.append(i)
372	elif atom[-1] in IDs:
373	indx.append(i)
374	return indx
375
376	def UpdatePhaseData(G2frame,Item,data,oldPage):
377
378	Atoms = []
379	if G2frame.dataDisplay:
380	G2frame.dataDisplay.Destroy()
381	PhaseName = G2frame.PatternTree.GetItemText(Item)
382	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
383	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
384	G2frame.dataFrame.CreateStatusBar()
385	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
386
387	def SetupGeneral():
388	generalData = data['General']
389	atomData = data['Atoms']
390	generalData['AtomTypes'] = []
391	generalData['Isotopes'] = {}
392	# various patches
393	if 'Isotope' not in generalData:
394	generalData['Isotope'] = {}
395	if 'Data plot type' not in generalData:
396	generalData['Data plot type'] = 'Mustrain'
397	if 'POhkl' not in generalData:
398	generalData['POhkl'] = [0,0,1]
399	if 'Map' not in generalData:
400	generalData['Map'] = mapDefault
401	if 'Flip' not in generalData:
402	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
403	'k-factor':0.1}
404	if 'doPawley' not in generalData:
405	generalData['doPawley'] = False
406	if 'Pawley dmin' not in generalData:
407	generalData['Pawley dmin'] = 1.0
408
409	# if 'SH Texture' not in generalData:
410	# generalData['SH Texture'] = data['SH Texture']
411	generalData['NoAtoms'] = {}
412	generalData['BondRadii'] = []
413	generalData['AngleRadii'] = []
414	generalData['vdWRadii'] = []
415	generalData['AtomMass'] = []
416	generalData['Color'] = []
417	generalData['Mydir'] = G2frame.dirname
418	cx,ct,cs,cia = [3,1,7,9]
419	if generalData['Type'] =='macromolecular':
420	cx,ct,cs,cia = [6,4,10,12]
421	generalData['AtomPtrs'] = [cx,ct,cs,cia]
422	for atom in atomData:
423	atom[ct] = atom[ct].lower().capitalize() #force to standard form
424	if generalData['AtomTypes'].count(atom[ct]):
425	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
426	elif atom[ct] != 'UNK':
427	Info = G2elem.GetAtomInfo(atom[ct])
428	generalData['AtomTypes'].append(atom[ct])
429	generalData['Z'] = Info['Z']
430	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
431	generalData['BondRadii'].append(Info['Drad'])
432	generalData['AngleRadii'].append(Info['Arad'])
433	generalData['vdWRadii'].append(Info['Vdrad'])
434	if atom[ct] in generalData['Isotope']:
435	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
436	else:
437	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
438	generalData['AtomMass'].append(Info['Mass'])
439	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
440	generalData['Color'].append(Info['Color'])
441	F000X = 0.
442	F000N = 0.
443	for i,elem in enumerate(generalData['AtomTypes']):
444	F000X += generalData['NoAtoms'][elem]*generalData['Z']
445	isotope = generalData['Isotope'][elem]
446	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
447	generalData['F000X'] = F000X
448	generalData['F000N'] = F000N
449
450
451	################################################################################
452	##### General phase routines
453	################################################################################
454
455	def UpdateGeneral():
456
457	''' default dictionary structure for phase data: (taken from GSASII.py)
458	'General':{
459	'Name':PhaseName
460	'Type':'nuclear'
461	'SGData':SGData
462	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
463	'AtomPtrs':[]
464	'Histogram list':['',]
465	'Pawley dmin':1.0}
466	'Atoms':[]
467	'Drawing':{}
468	'''
469
470	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
471	SetupGeneral()
472	generalData = data['General']
473	Map = generalData['Map']
474	Flip = generalData['Flip']
475	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
476
477	def NameSizer():
478
479	def OnPhaseName(event):
480	oldName = generalData['Name']
481	generalData['Name'] = NameTxt.GetValue()
482	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
483	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
484	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
485	#Hmm, need to change phase name key in Reflection Lists for each histogram
486
487	def OnPhaseType(event):
488	if not generalData['AtomTypes']: #can change only if no atoms!
489	generalData['Type'] = TypeTxt.GetValue()
490	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
491	wx.CallAfter(UpdateGeneral)
492	else:
493	TypeTxt.SetValue(generalData['Type'])
494
495	def OnSpaceGroup(event):
496	SpcGp = SGTxt.GetValue()
497	SGErr,SGData = G2spc.SpcGroup(SpcGp)
498	if SGErr:
499	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
500	SGTxt.SetValue(generalData['SGData']['SpGrp'])
501	msg = 'Space Group Error'
502	Style = wx.ICON_EXCLAMATION
503	else:
504	text = G2spc.SGPrint(SGData)
505	generalData['SGData'] = SGData
506	msg = 'Space Group Information'
507	Style = wx.ICON_INFORMATION
508	Text = ''
509	for line in text:
510	Text += line+'\n'
511	wx.MessageBox(Text,caption=msg,style=Style)
512	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
513	wx.CallAfter(UpdateGeneral)
514
515	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
516	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
517	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
518	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
519	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
520	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
521	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
522	if len(data['Atoms']):
523	choices = phaseTypes[:-1]
524	else:
525	choices = phaseTypes
526	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
527	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
528	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
529	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
530	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
531	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
532	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
533	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
534	return nameSizer
535
536	def CellSizer():
537
538	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
539	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
540	[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])],
541	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
542	[True,True,True,False],[0,1,2,0])],
543	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
544	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
545	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
546	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
547	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
548	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
549	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
550	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
551	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
552
553	def OnCellRef(event):
554	generalData['Cell'][0] = cellRef.GetValue()
555
556	def OnCellChange(event):
557	SGData = generalData['SGData']
558	laue = SGData['SGLaue']
559	if laue == '2/m':
560	laue += SGData['SGUniq']
561	cell = generalData['Cell']
562	Obj = event.GetEventObject()
563	ObjId = cellList.index(Obj.GetId())
564	try:
565	value = max(1.0,float(Obj.GetValue()))
566	except ValueError:
567	if ObjId < 3: #bad cell edge - reset
568	value = controls[6+ObjId]
569	else: #bad angle
570	value = 90.
571	if laue in ['m3','m3m']:
572	cell[1] = cell[2] = cell[3] = value
573	cell[4] = cell[5] = cell[6] = 90.0
574	Obj.SetValue("%.5f"%(cell[1]))
575	elif laue in ['3R','3mR']:
576	if ObjId == 0:
577	cell[1] = cell[2] = cell[3] = value
578	Obj.SetValue("%.5f"%(cell[1]))
579	else:
580	cell[4] = cell[5] = cell[6] = value
581	Obj.SetValue("%.5f"%(cell[4]))
582	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
583	cell[4] = cell[5] = 90.
584	cell[6] = 120.
585	if laue in ['4/m','4/mmm']:
586	cell[6] = 90.
587	if ObjId == 0:
588	cell[1] = cell[2] = value
589	Obj.SetValue("%.5f"%(cell[1]))
590	else:
591	cell[3] = value
592	Obj.SetValue("%.5f"%(cell[3]))
593	elif laue in ['mmm']:
594	cell[ObjId+1] = value
595	cell[4] = cell[5] = cell[6] = 90.
596	Obj.SetValue("%.5f"%(cell[ObjId+1]))
597	elif laue in ['2/m'+'a']:
598	cell[5] = cell[6] = 90.
599	if ObjId != 3:
600	cell[ObjId+1] = value
601	Obj.SetValue("%.5f"%(cell[ObjId+1]))
602	else:
603	cell[4] = value
604	Obj.SetValue("%.3f"%(cell[4]))
605	elif laue in ['2/m'+'b']:
606	cell[4] = cell[6] = 90.
607	if ObjId != 3:
608	cell[ObjId+1] = value
609	Obj.SetValue("%.5f"%(cell[ObjId+1]))
610	else:
611	cell[5] = value
612	Obj.SetValue("%.3f"%(cell[5]))
613	elif laue in ['2/m'+'c']:
614	cell[5] = cell[6] = 90.
615	if ObjId != 3:
616	cell[ObjId+1] = value
617	Obj.SetValue("%.5f"%(cell[ObjId+1]))
618	else:
619	cell[6] = value
620	Obj.SetValue("%.3f"%(cell[6]))
621	else:
622	cell[ObjId+1] = value
623	if ObjId < 3:
624	Obj.SetValue("%.5f"%(cell[1+ObjId]))
625	else:
626	Obj.SetValue("%.3f"%(cell[1+ObjId]))
627	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
628	volVal.SetValue("%.3f"%(cell[7]))
629	density,mattCoeff = G2mth.getDensity(generalData)
630	if denSizer:
631	denSizer[1].SetValue('%.3f'%(density))
632	if denSizer[2]:
633	denSizer[2].SetValue('%.3f'%(mattCoeff))
634	generalData['Cell'] = cell
635
636	cell = generalData['Cell']
637	laue = generalData['SGData']['SGLaue']
638	if laue == '2/m':
639	laue += generalData['SGData']['SGUniq']
640	for cellGUI in cellGUIlist:
641	if laue in cellGUI[0]:
642	useGUI = cellGUI
643	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
644	if PWDR:
645	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
646	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
647	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
648	cellRef.SetValue(cell[0])
649	cellList = []
650	for txt,fmt,ifEdit,Id in useGUI[2]:
651	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
652	if ifEdit: #a,b,c,etc.
653	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
654	style=wx.TE_PROCESS_ENTER)
655	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
656	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
657	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
658	cellList.append(cellVal.GetId())
659	else: #volume
660	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
661	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
662	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
663	return cellSizer
664
665	def ElemSizer():
666
667	def OnIsotope(event):
668	Obj = event.GetEventObject()
669	item = Indx[Obj.GetId()]
670	isotope = Obj.GetValue()
671	generalData['Isotope'][item] = isotope
672	indx = generalData['AtomTypes'].index(item)
673	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
674	density,mattCoeff = G2mth.getDensity(generalData)
675	denSizer[1].SetValue('%.3f'%(density))
676	if denSizer[2]:
677	denSizer[2].SetValue('%.3f'%(mattCoeff))
678
679	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
680	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
681	for elem in generalData['AtomTypes']:
682	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
683	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
684	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
685	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
686	for elem in generalData['AtomTypes']:
687	choices = generalData['Isotopes'][elem].keys()
688	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
689	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
690	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
691	Indx[isoSel.GetId()] = elem
692	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
693	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
694	for elem in generalData['AtomTypes']:
695	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
696	style=wx.TE_READONLY)
697	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
698	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
699	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
700	for wt in generalData['AtomMass']:
701	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
702	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
703	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
704	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
705	for rad in generalData['BondRadii']:
706	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
707	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
708	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
709	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
710	for rad in generalData['AngleRadii']:
711	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
712	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
713	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
714	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
715	for rad in generalData['vdWRadii']:
716	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
717	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
718	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
719	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
720	for R,G,B in generalData['Color']:
721	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
722	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
723	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
724	return elemSizer
725
726	def DenSizer():
727
728	mass = G2mth.getMass(generalData)
729	density,mattCoeff = G2mth.getDensity(generalData)
730	denSizer = wx.BoxSizer(wx.HORIZONTAL)
731	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
732	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
733	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
734	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
735	mattTxt = None
736	if generalData['Type'] == 'macromolecular' and mass > 0.0:
737	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
738	0,wx.ALIGN_CENTER_VERTICAL)
739	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
740	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
741	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
742	return denSizer,denTxt,mattTxt
743
744	def PawleySizer():
745
746	def OnPawleyRef(event):
747	generalData['doPawley'] = pawlRef.GetValue()
748
749	def OnPawleyVal(event):
750	try:
751	dmin = float(pawlVal.GetValue())
752	if 0.25 <= dmin <= 20.:
753	generalData['Pawley dmin'] = dmin
754	except ValueError:
755	pass
756	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
757
758	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
759	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
760	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
761	pawlRef.SetValue(generalData['doPawley'])
762	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
763	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
764	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
765	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
766	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
767	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
768	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
769	return pawleySizer
770
771	def MapSizer():
772
773	def OnMapType(event):
774	Map['MapType'] = mapType.GetValue()
775
776	def OnRefList(event):
777	Map['RefList'] = refList.GetValue()
778
779	def OnResVal(event):
780	try:
781	res = float(mapRes.GetValue())
782	if 0.25 <= res <= 20.:
783	Map['Resolution'] = res
784	except ValueError:
785	pass
786	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
787
788	def OnCutOff(event):
789	try:
790	res = float(cutOff.GetValue())
791	if 1.0 <= res <= 100.:
792	Map['cutOff'] = res
793	except ValueError:
794	pass
795	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
796
797	#patch
798	if 'cutOff' not in Map:
799	Map['cutOff'] = 100.0
800	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
801	refList = data['Histograms'].keys()
802	if not generalData['AtomTypes']:
803	mapTypes = ['Patterson',]
804	Map['MapType'] = 'Patterson'
805	mapSizer = wx.BoxSizer(wx.VERTICAL)
806	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
807	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
808	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
809	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
810	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
811	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
812	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
813	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
814	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
815	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
816	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
817	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
818	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
819	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
820	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
821	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
822	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
823	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
824	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
825	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
826	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
827	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
828	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
829	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
830	return mapSizer
831
832	def FlipSizer():
833
834	def OnRefList(event):
835	Flip['RefList'] = refList.GetValue()
836
837	def OnNormElem(event):
838	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
839	if PE.ShowModal() == wx.ID_OK:
840	Flip['Norm element'] = PE.Elem.strip()
841	normElem.SetLabel(Flip['Norm element'])
842	PE.Destroy()
843
844	def OnResVal(event):
845	try:
846	res = float(flipRes.GetValue())
847	if 0.25 <= res <= 20.:
848	Flip['Resolution'] = res
849	except ValueError:
850	pass
851	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
852
853	def OnkFactor(event):
854	try:
855	res = float(kFactor.GetValue())
856	if 0.1 <= res <= 1.2:
857	Flip['k-factor'] = res
858	except ValueError:
859	pass
860	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
861
862	refList = data['Histograms'].keys()
863	flipSizer = wx.BoxSizer(wx.VERTICAL)
864	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
865	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
866	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
867	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
868	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
869	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
870	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
871	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
872	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
873	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
874	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
875	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
876	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
877	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
878	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
879	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
880	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
881	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
882	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
883	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
884	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
885	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
886	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
887	return flipSizer
888
889	General.DestroyChildren()
890	dataDisplay = wx.Panel(General)
891	mainSizer = wx.BoxSizer(wx.VERTICAL)
892	mainSizer.Add((5,5),0)
893	mainSizer.Add(NameSizer(),0)
894	mainSizer.Add((5,5),0)
895	mainSizer.Add(CellSizer(),0)
896	mainSizer.Add((5,5),0)
897
898	Indx = {}
899	denSizer = None
900	if len(generalData['AtomTypes']):
901	denSizer = DenSizer()
902	mainSizer.Add(denSizer[0])
903	mainSizer.Add((5,5),0)
904	mainSizer.Add(ElemSizer())
905
906	mainSizer.Add((5,5),0)
907	mainSizer.Add(PawleySizer())
908
909	mainSizer.Add((5,5),0)
910	mainSizer.Add(MapSizer())
911
912	mainSizer.Add((5,5),0)
913	mainSizer.Add(FlipSizer())
914
915	dataDisplay.SetSizer(mainSizer)
916	Size = mainSizer.Fit(G2frame.dataFrame)
917	Size[1] += 35 #compensate for status bar
918	dataDisplay.SetSize(Size)
919	G2frame.dataFrame.SetStatusText('')
920	G2frame.dataFrame.setSizePosLeft(Size)
921
922	################################################################################
923	##### Atom routines
924	################################################################################
925
926	def FillAtomsGrid():
927
928	G2frame.dataFrame.setSizePosLeft([700,300])
929	generalData = data['General']
930	atomData = data['Atoms']
931	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
932	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT]
933	if atomData:
934	for item in Items:
935	G2frame.dataFrame.AtomsMenu.Enable(item,True)
936	else:
937	for item in Items:
938	G2frame.dataFrame.AtomsMenu.Enable(item,False)
939
940	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
941	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
942	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
943	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
944	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
945	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
946	if generalData['Type'] == 'magnetic':
947	colLabels += ['Mx','My','Mz']
948	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
949	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
950	elif generalData['Type'] == 'macromolecular':
951	colLabels = ['res no','residue','chain'] + colLabels
952	Types = [wg.GRID_VALUE_STRING,
953	wg.GRID_VALUE_CHOICE+AAchoice,
954	wg.GRID_VALUE_STRING] + Types
955	elif generalData['Type'] == 'modulated':
956	Types += []
957	colLabels += []
958
959	def RefreshAtomGrid(event):
960
961	r,c = event.GetRow(),event.GetCol()
962	if r < 0 and c < 0:
963	for row in range(Atoms.GetNumberRows()):
964	Atoms.SelectRow(row,True)
965	if r < 0: #double click on col label! Change all atoms!
966	sel = -1
967	noSkip = True
968	if Atoms.GetColLabelValue(c) == 'refine':
969	Type = generalData['Type']
970	if Type in ['nuclear','macromolecular']:
971	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
972	elif Type in ['magnetic',]:
973	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
974	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
975	if dlg.ShowModal() == wx.ID_OK:
976	sel = dlg.GetSelections()
977	parms = ''
978	for x in sel:
979	parms += choice[x][0]
980	dlg.Destroy()
981	elif Atoms.GetColLabelValue(c) == 'I/A':
982	choice = ['Isotropic','Anisotropic']
983	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
984	if dlg.ShowModal() == wx.ID_OK:
985	sel = dlg.GetSelection()
986	parms = choice[sel][0]
987	dlg.Destroy()
988	elif Atoms.GetColLabelValue(c) == 'Type':
989	choice = generalData['AtomTypes']
990	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
991	if dlg.ShowModal() == wx.ID_OK:
992	sel = dlg.GetSelection()
993	parms = choice[sel]
994	noSkip = False
995	Atoms.ClearSelection()
996	for row in range(Atoms.GetNumberRows()):
997	if parms == atomData[row][c]:
998	Atoms.SelectRow(row,True)
999	dlg.Destroy()
1000	SetupGeneral()
1001	elif Atoms.GetColLabelValue(c) == 'residue':
1002	choice = []
1003	for r in range(Atoms.GetNumberRows()):
1004	if str(atomData[r][c]) not in choice:
1005	choice.append(str(atomData[r][c]))
1006	choice.sort()
1007	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
1008	if dlg.ShowModal() == wx.ID_OK:
1009	sel = dlg.GetSelection()
1010	parms = choice[sel]
1011	noSkip = False
1012	Atoms.ClearSelection()
1013	for row in range(Atoms.GetNumberRows()):
1014	if parms == atomData[row][c]:
1015	Atoms.SelectRow(row,True)
1016	dlg.Destroy()
1017	elif Atoms.GetColLabelValue(c) == 'res no':
1018	choice = []
1019	for r in range(Atoms.GetNumberRows()):
1020	if str(atomData[r][c]) not in choice:
1021	choice.append(str(atomData[r][c]))
1022	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
1023	if dlg.ShowModal() == wx.ID_OK:
1024	sel = dlg.GetSelection()
1025	parms = choice[sel]
1026	noSkip = False
1027	Atoms.ClearSelection()
1028	for row in range(Atoms.GetNumberRows()):
1029	if int(parms) == atomData[row][c]:
1030	Atoms.SelectRow(row,True)
1031	dlg.Destroy()
1032	elif Atoms.GetColLabelValue(c) == 'chain':
1033	choice = []
1034	for r in range(Atoms.GetNumberRows()):
1035	if atomData[r][c] not in choice:
1036	choice.append(atomData[r][c])
1037	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
1038	if dlg.ShowModal() == wx.ID_OK:
1039	sel = dlg.GetSelection()
1040	parms = choice[sel]
1041	noSkip = False
1042	Atoms.ClearSelection()
1043	for row in range(Atoms.GetNumberRows()):
1044	if parms == atomData[row][c]:
1045	Atoms.SelectRow(row,True)
1046	dlg.Destroy()
1047	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
1048	pass #& then change all 'I' atoms
1049	if sel >= 0 and noSkip:
1050	ui = colLabels.index('U11')
1051	us = colLabels.index('Uiso')
1052	ss = colLabels.index('site sym')
1053	for r in range(Atoms.GetNumberRows()):
1054	ID = atomData[r][-1]
1055	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
1056	if parms == 'A': #'I' --> 'A'
1057	Uiso = float(Atoms.GetCellValue(r,us))
1058	sytsym = atomData[r][ss]
1059	CSI = G2spc.GetCSuinel(sytsym)
1060	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
1061	atomData[r][us] = 0.0
1062	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
1063	for i in range(6):
1064	ci = ui+i
1065	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1066	if CSI[2][i]:
1067	Atoms.SetCellStyle(r,ci,WHITE,False)
1068	else: #'A' --> 'I'
1069	Uij = atomData[r][ui:ui+6]
1070	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
1071	atomData[r][us] = Uiso
1072	Atoms.SetCellStyle(r,us,WHITE,False)
1073	for i in range(6):
1074	ci = ui+i
1075	atomData[r][ci] = 0.0
1076	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1077	atomData[r][c] = parms
1078	if 'Atoms' in data['Drawing']:
1079	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1080	FillAtomsGrid()
1081
1082	def ChangeAtomCell(event):
1083
1084	def chkUij(Uij,CSI): #needs to do something!!!
1085	return Uij
1086
1087	r,c = event.GetRow(),event.GetCol()
1088	if r >= 0 and c >= 0:
1089	ID = atomData[r][-1]
1090	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1091	ci = colLabels.index('x')
1092	XYZ = atomData[r][ci:ci+3]
1093	if None in XYZ:
1094	XYZ = [0,0,0]
1095	SScol = colLabels.index('site sym')
1096	Mulcol = colLabels.index('mult')
1097	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1098	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1099	atomData[r][SScol] = Sytsym
1100	atomData[r][Mulcol] = Mult
1101	if atomData[r][colLabels.index('I/A')] == 'A':
1102	ui = colLabels.index('U11')
1103	CSI = G2spc.GetCSuinel(Sytsym)
1104	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1105	for i in range(6):
1106	ci = i+ui
1107	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1108	if CSI[2][i]:
1109	Atoms.SetCellStyle(r,ci,WHITE,False)
1110	SetupGeneral()
1111	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1112	if atomData[r][c] == 'I':
1113	Uij = atomData[r][c+2:c+8]
1114	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1115	Atoms.SetCellStyle(r,c+1,WHITE,False)
1116	Atoms.SetCellTextColour(r,c+1,BLACK)
1117	for i in range(6):
1118	ci = i+colLabels.index('U11')
1119	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1120	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1121	atomData[r][ci] = 0.0
1122	else:
1123	value = atomData[r][c+1]
1124	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1125	atomData[r][c+1] = 0.0
1126	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1127	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1128	for i in range(6):
1129	ci = i+colLabels.index('U11')
1130	atomData[r][ci] = value*CSI[3][i]
1131	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1132	Atoms.SetCellTextColour(r,ci,BLACK)
1133	if CSI[2][i]:
1134	Atoms.SetCellStyle(r,ci,WHITE,False)
1135	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1136	value = atomData[r][c]
1137	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1138	iUij = CSI[0][c-colLabels.index('U11')]
1139	for i in range(6):
1140	if iUij == CSI[0][i]:
1141	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1142	if 'Atoms' in data['Drawing']:
1143	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1144	FindBondsDraw()
1145
1146	def AtomTypeSelect(event):
1147	r,c = event.GetRow(),event.GetCol()
1148	if Atoms.GetColLabelValue(c) == 'Type':
1149	PE = G2elemGUI.PickElement(G2frame)
1150	if PE.ShowModal() == wx.ID_OK:
1151	if PE.Elem != 'None':
1152	atomData[r][c] = PE.Elem.strip()
1153	name = atomData[r][c]
1154	if len(name) in [2,4]:
1155	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1156	else:
1157	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1158	PE.Destroy()
1159	SetupGeneral()
1160	FillAtomsGrid()
1161	value = Atoms.GetCellValue(r,c)
1162	atomData[r][c] = value
1163	ID = atomData[r][-1]
1164	if 'Atoms' in data['Drawing']:
1165	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1166	SetupGeneral()
1167	else:
1168	event.Skip()
1169
1170	def RowSelect(event):
1171	r,c = event.GetRow(),event.GetCol()
1172	if r < 0 and c < 0:
1173	if Atoms.IsSelection():
1174	Atoms.ClearSelection()
1175	elif c < 0: #only row clicks
1176	if event.ControlDown():
1177	if r in Atoms.GetSelectedRows():
1178	Atoms.DeselectRow(r)
1179	else:
1180	Atoms.SelectRow(r,True)
1181	elif event.ShiftDown():
1182	for row in range(r+1):
1183	Atoms.SelectRow(row,True)
1184	else:
1185	Atoms.ClearSelection()
1186	Atoms.SelectRow(r,True)
1187
1188	def ChangeSelection(event):
1189	r,c = event.GetRow(),event.GetCol()
1190	if r < 0 and c < 0:
1191	Atoms.ClearSelection()
1192	if c < 0:
1193	if r in Atoms.GetSelectedRows():
1194	Atoms.DeselectRow(r)
1195	else:
1196	Atoms.SelectRow(r,True)
1197	if r < 0:
1198	if c in Atoms.GetSelectedCols():
1199	Atoms.DeselectCol(c)
1200	else:
1201	Atoms.SelectCol(c,True)
1202
1203	SGData = data['General']['SGData']
1204	G2frame.dataFrame.SetStatusText('')
1205	if SGData['SGPolax']:
1206	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1207	table = []
1208	rowLabels = []
1209	for i,atom in enumerate(atomData):
1210	table.append(atom)
1211	rowLabels.append(str(i))
1212	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1213	Atoms.SetTable(atomTable, True)
1214	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1215	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1216	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1217	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1218	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1219	Atoms.SetMargins(0,0)
1220	Atoms.AutoSizeColumns(False)
1221	colType = colLabels.index('Type')
1222	colSS = colLabels.index('site sym')
1223	colX = colLabels.index('x')
1224	colIA = colLabels.index('I/A')
1225	colU11 = colLabels.index('U11')
1226	colUiso = colLabels.index('Uiso')
1227	attr = wx.grid.GridCellAttr()
1228	attr.SetEditor(GridFractionEditor(Atoms))
1229	for c in range(colX,colX+3):
1230	Atoms.SetColAttr(c, attr)
1231	for i in range(colU11-1,colU11+6):
1232	Atoms.SetColSize(i,50)
1233	for row in range(Atoms.GetNumberRows()):
1234	Atoms.SetReadOnly(row,colType,True)
1235	Atoms.SetReadOnly(row,colSS,True) #site sym
1236	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1237	if Atoms.GetCellValue(row,colIA) == 'A':
1238	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1239	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1240	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1241	for i in range(6):
1242	ci = colU11+i
1243	Atoms.SetCellTextColour(row,ci,BLACK)
1244	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1245	if CSI[2][i]:
1246	Atoms.SetCellStyle(row,ci,WHITE,False)
1247	else:
1248	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1249	Atoms.SetCellTextColour(row,colUiso,BLACK)
1250	for i in range(6):
1251	ci = colU11+i
1252	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1253	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1254
1255	def OnAtomAdd(event):
1256	AtomAdd(0,0,0)
1257	FillAtomsGrid()
1258	event.StopPropagation()
1259
1260	def OnAtomTestAdd(event):
1261	try:
1262	drawData = data['Drawing']
1263	x,y,z = drawData['testPos'][0]
1264	AtomAdd(x,y,z)
1265	except:
1266	AtomAdd(0,0,0)
1267	FillAtomsGrid()
1268	event.StopPropagation()
1269
1270	def AtomAdd(x,y,z,El='H'):
1271	atomData = data['Atoms']
1272	generalData = data['General']
1273	Ncol = Atoms.GetNumberCols()
1274	atId = ran.randint(0,sys.maxint)
1275	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1276	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1277	if generalData['Type'] == 'macromolecular':
1278	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1279	elif generalData['Type'] == 'nuclear':
1280	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1281	elif generalData['Type'] == 'magnetic':
1282	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1283	SetupGeneral()
1284	if 'Atoms' in data['Drawing']:
1285	DrawAtomAdd(data['Drawing'],atomData[-1])
1286	G2plt.PlotStructure(G2frame,data)
1287
1288	def OnAtomInsert(event):
1289	AtomInsert(0,0,0)
1290	FillAtomsGrid()
1291	event.StopPropagation()
1292
1293	def OnAtomTestInsert(event):
1294	if 'Drawing' in data:
1295	drawData = data['Drawing']
1296	x,y,z = drawData['testPos'][0]
1297	AtomAdd(x,y,z)
1298	FillAtomsGrid()
1299	event.StopPropagation()
1300
1301	def AtomInsert(x,y,z):
1302	indx = Atoms.GetSelectedRows()
1303	if indx:
1304	indx = indx[0]
1305	atomData = data['Atoms']
1306	generalData = data['General']
1307	Ncol = Atoms.GetNumberCols()
1308	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1309	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1310	atId = ran.randint(0,sys.maxint)
1311	if generalData['Type'] == 'macromolecular':
1312	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1313	elif generalData['Type'] == 'nuclear':
1314	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1315	elif generalData['Type'] == 'magnetic':
1316	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1317	SetupGeneral()
1318
1319	def AtomDelete(event):
1320	indx = Atoms.GetSelectedRows()
1321	IDs = []
1322	if indx:
1323	atomData = data['Atoms']
1324	indx.reverse()
1325	for ind in indx:
1326	atom = atomData[ind]
1327	IDs.append(atom[-1])
1328	del atomData[ind]
1329	if 'Atoms' in data['Drawing']:
1330	DrawAtomsDeleteByIDs(IDs)
1331	FillAtomsGrid()
1332	G2plt.PlotStructure(G2frame,data)
1333	SetupGeneral()
1334	event.StopPropagation()
1335
1336	def AtomRefine(event):
1337	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1338	c = colLabels.index('refine')
1339	indx = Atoms.GetSelectedRows()
1340	if indx:
1341	atomData = data['Atoms']
1342	generalData = data['General']
1343	Type = generalData['Type']
1344	if Type in ['nuclear','macromolecular']:
1345	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1346	elif Type == 'magnetic':
1347	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1348	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1349	if dlg.ShowModal() == wx.ID_OK:
1350	sel = dlg.GetSelections()
1351	parms = ''
1352	for x in sel:
1353	parms += choice[x][0]
1354	for r in indx:
1355	atomData[r][c] = parms
1356	Atoms.ForceRefresh()
1357	dlg.Destroy()
1358
1359	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1360	indx = Atoms.GetSelectedRows()
1361	if indx:
1362	atomData = data['Atoms']
1363	generalData = data['General']
1364	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1365	choices = ['Type','x','y','z','frac','I/A','Uiso']
1366	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1367	if dlg.ShowModal() == wx.ID_OK:
1368	sel = dlg.GetSelection()
1369	parm = choices[sel]
1370	cid = colLabels.index(parm)
1371	dlg.Destroy()
1372	if parm in ['Type']:
1373	dlg = G2elemGUI.PickElement(G2frame)
1374	if dlg.ShowModal() == wx.ID_OK:
1375	if dlg.Elem not in ['None']:
1376	El = dlg.Elem.strip()
1377	for r in indx:
1378	atomData[r][cid] = El
1379	if len(El) in [2,4]:
1380	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1381	else:
1382	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1383	SetupGeneral()
1384	if 'Atoms' in data['Drawing']:
1385	for r in indx:
1386	ID = atomData[r][-1]
1387	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1388	FillAtomsGrid()
1389	dlg.Destroy()
1390	elif parm in ['I/A']:
1391	choices = ['Isotropic','Anisotropic']
1392	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1393	if dlg.ShowModal() == wx.ID_OK:
1394	sel = dlg.GetSelection()
1395	parm = choices[sel][0]
1396	for r in indx:
1397	atomData[r][cid] = parm
1398	FillAtomsGrid()
1399	dlg.Destroy()
1400	elif parm in ['frac','Uiso']:
1401	limits = [0.,1.]
1402	val = 1.0
1403	if parm in ['Uiso']:
1404	limits = [0.,0.25]
1405	val = 0.01
1406	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1407	if dlg.ShowModal() == wx.ID_OK:
1408	parm = dlg.GetValue()
1409	for r in indx:
1410	atomData[r][cid] = parm
1411	SetupGeneral()
1412	FillAtomsGrid()
1413	dlg.Destroy()
1414	elif parm in ['x','y','z']:
1415	limits = [-1.,1.]
1416	val = 0.
1417	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1418	if dlg.ShowModal() == wx.ID_OK:
1419	parm = dlg.GetValue()
1420	for r in indx:
1421	atomData[r][cid] += parm
1422	SetupGeneral()
1423	FillAtomsGrid()
1424	dlg.Destroy()
1425
1426	def AtomTransform(event):
1427	indx = Atoms.GetSelectedRows()
1428	if indx:
1429	generalData = data['General']
1430	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1431	cx = colLabels.index('x')
1432	cuia = colLabels.index('I/A')
1433	cuij = colLabels.index('U11')
1434	css = colLabels.index('site sym')
1435	atomData = data['Atoms']
1436	generalData = data['General']
1437	SGData = generalData['SGData']
1438	dlg = SymOpDialog(G2frame,SGData,True,True)
1439	try:
1440	if dlg.ShowModal() == wx.ID_OK:
1441	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1442	Cell = np.array(Cell)
1443	cent = SGData['SGCen'][Cent]
1444	M,T = SGData['SGOps'][Opr]
1445	for ind in indx:
1446	XYZ = np.array(atomData[ind][cx:cx+3])
1447	XYZ = np.inner(M,XYZ)+T
1448	if Inv:
1449	XYZ = -XYZ
1450	XYZ = XYZ+cent+Cell
1451	if Force:
1452	XYZ = G2spc.MoveToUnitCell(XYZ)
1453	if New:
1454	atom = copy.copy(atomData[ind])
1455	else:
1456	atom = atomData[ind]
1457	atom[cx:cx+3] = XYZ
1458	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1459	if atom[cuia] == 'A':
1460	Uij = atom[cuij:cuij+6]
1461	U = G2spc.Uij2U(Uij)
1462	U = np.inner(np.inner(M,U),M)
1463	Uij = G2spc.U2Uij(U)
1464	atom[cuij:cuij+6] = Uij
1465	if New:
1466	atomData.append(atom)
1467	finally:
1468	dlg.Destroy()
1469	Atoms.ClearSelection()
1470	if New:
1471	FillAtomsGrid()
1472	else:
1473	Atoms.ForceRefresh()
1474
1475	def OnDistAngle(event):
1476	indx = Atoms.GetSelectedRows()
1477	Oxyz = []
1478	xyz = []
1479	DisAglData = {}
1480	DisAglCtls = {}
1481	if indx:
1482	generalData = data['General']
1483	DisAglData['OrigIndx'] = indx
1484	if 'DisAglCtls' in generalData:
1485	DisAglCtls = generalData['DisAglCtls']
1486	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1487	if dlg.ShowModal() == wx.ID_OK:
1488	DisAglCtls = dlg.GetData()
1489	dlg.Destroy()
1490	generalData['DisAglCtls'] = DisAglCtls
1491	atomData = data['Atoms']
1492	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1493	cx = colLabels.index('x')
1494	cn = colLabels.index('Name')
1495	for i,atom in enumerate(atomData):
1496	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1497	if i in indx:
1498	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1499	DisAglData['OrigAtoms'] = Oxyz
1500	DisAglData['TargAtoms'] = xyz
1501	generalData = data['General']
1502	DisAglData['SGData'] = generalData['SGData']
1503	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1504	if 'pId' in data:
1505	DisAglData['pId'] = data['pId']
1506	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1507	G2str.DistAngle(DisAglCtls,DisAglData)
1508
1509	################################################################################
1510	#Structure drawing GUI stuff
1511	################################################################################
1512
1513	def SetupDrawingData():
1514	generalData = data['General']
1515	atomData = data['Atoms']
1516	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1517	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1518	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1519	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1520	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1521	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,
1522	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1523	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1524	'showABC':True,'selectedAtoms':[],'Atoms':[],'Rotation':[0.0,0.0,0.0,[]],
1525	'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]}
1526	try:
1527	drawingData = data['Drawing']
1528	except KeyError:
1529	data['Drawing'] = {}
1530	drawingData = data['Drawing']
1531	if not drawingData: #fill with defaults if empty
1532	drawingData.update(defaultDrawing)
1533	if 'contourLevel' not in drawingData:
1534	drawingData['contourLevel'] = 1.
1535	cx,ct,cs,ci = [0,0,0,0]
1536	if generalData['Type'] == 'nuclear':
1537	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1538	elif generalData['Type'] == 'macromolecular':
1539	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1540	elif generalData['Type'] == 'magnetic':
1541	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1542	# elif generalData['Type'] == 'modulated':
1543	# ????? for future
1544	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1545	if not drawingData.get('Atoms'):
1546	for atom in atomData:
1547	DrawAtomAdd(drawingData,atom)
1548	data['Drawing'] = drawingData
1549
1550	def MakeDrawAtom(atom,oldatom=None):
1551	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1552	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1553	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1554	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1555	generalData = data['General']
1556	SGData = generalData['SGData']
1557	if generalData['Type'] == 'nuclear':
1558	if oldatom:
1559	opr = oldatom[5]
1560	if atom[9] == 'A':
1561	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1562	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1563	else:
1564	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1565	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1566	else:
1567	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1568	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1569	ct,cs = [1,8] #type & color
1570	elif generalData['Type'] == 'macromolecular':
1571	try:
1572	oneLetter = AA3letter.index(atom[1])
1573	except ValueError:
1574	oneLetter = -1
1575	atomInfo = [[atom[1].strip()+atom[0],]+
1576	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1577	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1578	ct,cs = [4,11] #type & color
1579	elif generalData['Type'] == 'magnetic':
1580	if oldatom:
1581	atomInfo = [atom[:2]+oldatom[3:]][0]
1582	else:
1583	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1584	ct,cs = [1,8] #type & color
1585	# elif generalData['Type'] == 'modulated':
1586	# ????? for future
1587	atNum = generalData['AtomTypes'].index(atom[ct])
1588	atomInfo[cs] = list(generalData['Color'][atNum])
1589	return atomInfo
1590
1591	def DrawAtomAdd(drawingData,atom):
1592	drawingData['Atoms'].append(MakeDrawAtom(atom))
1593
1594	def DrawAtomsReplaceByID(drawingData,atom,ID):
1595	IDs = [ID,]
1596	atomData = drawingData['Atoms']
1597	indx = FindAtomIndexByIDs(atomData,IDs)
1598	for ind in indx:
1599	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1600
1601	def OnRestraint(event):
1602	indx = drawAtoms.GetSelectedRows()
1603	restData = G2frame.PatternTree.GetItemPyData(
1604	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1605	drawingData = data['Drawing']
1606	generalData = data['General']
1607	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1608	cx,ct,cs,ci = drawingData['atomPtrs']
1609	atomData = drawingData['Atoms']
1610	atNames = []
1611	atXYZ = []
1612	atSymOp = []
1613	atIndx = []
1614	for item in indx:
1615	atNames.append(atomData[item][ct-1])
1616	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1617	atSymOp.append(atomData[item][cs-1])
1618	atIndx.append(atomData[item][ci])
1619	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1620	try:
1621	bondData = restData[PhaseName]['Bond']
1622	except KeyError:
1623	bondData = {'wtFactor':1.0,'Bonds':[]}
1624	restData[PhaseName] = {}
1625	restData[PhaseName]['Bond'] = bondData
1626	dist = G2mth.getRestDist(atXYZ,Amat)
1627	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1628	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1629	try:
1630	angleData = restData[PhaseName]['Angle']
1631	except KeyError:
1632	angleData = {'wtFactor':1.0,'Angles':[]}
1633	restData[PhaseName] = {}
1634	restData[PhaseName]['Angle'] = angleData
1635	angle = G2mth.getRestAngle(atXYZ,Amat)
1636	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1637	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1638	try:
1639	planeData = restData[PhaseName]['Plane']
1640	except KeyError:
1641	planeData = {'wtFactor':1.0,'Planes':[]}
1642	restData[PhaseName] = {}
1643	restData[PhaseName]['Plane'] = planeData
1644	plane = G2mth.getRestPlane(atXYZ,Amat)
1645	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1646	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1647	try:
1648	chiralData = restData[PhaseName]['Chiral']
1649	except KeyError:
1650	chiralData = {'wtFactor':1.0,'Volumes':[]}
1651	restData[PhaseName] = {}
1652	restData[PhaseName]['Chiral'] = chiralData
1653	volume = G2mth.getRestChiral(atXYZ,Amat)
1654	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1655	else:
1656	print '**** ERROR wrong number of atoms selected for this restraint'
1657	return
1658	G2frame.PatternTree.SetItemPyData(
1659	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1660
1661	################################################################################
1662	##### Atom draw routines
1663	################################################################################
1664
1665	def UpdateDrawAtoms():
1666	G2frame.dataFrame.SetStatusText('')
1667	generalData = data['General']
1668	SetupDrawingData()
1669	drawingData = data['Drawing']
1670	cx,ct,cs,ci = drawingData['atomPtrs']
1671	atomData = drawingData['Atoms']
1672	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1673	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1674	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1675	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1676	labelChoice = [' ','type','name','number']
1677	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1678	if generalData['Type'] == 'macromolecular':
1679	colLabels = ['Residue','1-letter','Chain'] + colLabels
1680	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1681	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1682	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1683	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1684	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1685	# elif generalData['Type'] == 'modulated':
1686	# Types += []
1687	# colLabels += []
1688
1689	def RefreshAtomGrid(event):
1690
1691	def SetChoice(name,c,n=0):
1692	choice = []
1693	for r in range(len(atomData)):
1694	if n:
1695	srchStr = str(atomData[r][c][:n])
1696	else:
1697	srchStr = str(atomData[r][c])
1698	if srchStr not in choice:
1699	if n:
1700	choice.append(str(atomData[r][c][:n]))
1701	else:
1702	choice.append(str(atomData[r][c]))
1703	choice.sort()
1704
1705	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1706	if dlg.ShowModal() == wx.ID_OK:
1707	sel = dlg.GetSelections()
1708	parms = []
1709	for x in sel:
1710	parms.append(choice[x])
1711	noSkip = False
1712	drawAtoms.ClearSelection()
1713	drawingData['selectedAtoms'] = []
1714	for row in range(len(atomData)):
1715	test = atomData[row][c]
1716	if n:
1717	test = test[:n]
1718	if test in parms:
1719	drawAtoms.SelectRow(row,True)
1720	drawingData['selectedAtoms'].append(row)
1721	G2plt.PlotStructure(G2frame,data)
1722	dlg.Destroy()
1723
1724	r,c = event.GetRow(),event.GetCol()
1725	if r < 0 and c < 0:
1726	for row in range(drawAtoms.GetNumberRows()):
1727	drawingData['selectedAtoms'].append(row)
1728	drawAtoms.SelectRow(row,True)
1729	elif r < 0: #dclick on col label
1730	sel = -1
1731	Parms = False
1732	noSkip = True
1733	if drawAtoms.GetColLabelValue(c) == 'Style':
1734	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1735	if dlg.ShowModal() == wx.ID_OK:
1736	sel = dlg.GetSelection()
1737	parms = styleChoice[sel]
1738	for r in range(len(atomData)):
1739	atomData[r][c] = parms
1740	drawAtoms.SetCellValue(r,c,parms)
1741	FindBondsDraw()
1742	G2plt.PlotStructure(G2frame,data)
1743	dlg.Destroy()
1744	elif drawAtoms.GetColLabelValue(c) == 'Label':
1745	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1746	if dlg.ShowModal() == wx.ID_OK:
1747	sel = dlg.GetSelection()
1748	parms = labelChoice[sel]
1749	for r in range(len(atomData)):
1750	atomData[r][c] = parms
1751	drawAtoms.SetCellValue(r,c,parms)
1752	dlg.Destroy()
1753	elif drawAtoms.GetColLabelValue(c) == 'Color':
1754	dlg = wx.ColourDialog(G2frame)
1755	if dlg.ShowModal() == wx.ID_OK:
1756	color = dlg.GetColourData().GetColour()
1757	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1758	attr.SetReadOnly(True)
1759	attr.SetBackgroundColour(color)
1760	for r in range(len(atomData)):
1761	atomData[r][c] = color
1762	drawingData['Atoms'][r][c] = color
1763	drawAtoms.SetAttr(r,c,attr)
1764	UpdateDrawAtoms()
1765	dlg.Destroy()
1766	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1767	SetChoice('Residue',c,3)
1768	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1769	SetChoice('1-letter',c,1)
1770	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1771	SetChoice('Chain',c)
1772	elif drawAtoms.GetColLabelValue(c) == 'Name':
1773	SetChoice('Name',c)
1774	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1775	SetChoice('Name',c)
1776	elif drawAtoms.GetColLabelValue(c) == 'Type':
1777	SetChoice('Type',c)
1778	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1779	drawAtoms.ClearSelection()
1780	else:
1781	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1782	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1783	FindBondsDraw()
1784	elif drawAtoms.GetColLabelValue(c) == 'Color':
1785	dlg = wx.ColourDialog(G2frame)
1786	if dlg.ShowModal() == wx.ID_OK:
1787	color = dlg.GetColourData().GetColour()
1788	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1789	attr.SetReadOnly(True)
1790	attr.SetBackgroundColour(color)
1791	atomData[r][c] = color
1792	drawingData['Atoms'][r][c] = color
1793	drawAtoms.SetAttr(i,cs+2,attr)
1794	dlg.Destroy()
1795	# event.StopPropagation()
1796	UpdateDrawAtoms()
1797	G2plt.PlotStructure(G2frame,data)
1798
1799	def RowSelect(event):
1800	r,c = event.GetRow(),event.GetCol()
1801	if r < 0 and c < 0:
1802	if drawAtoms.IsSelection():
1803	drawAtoms.ClearSelection()
1804	elif c < 0: #only row clicks
1805	if event.ControlDown():
1806	if r in drawAtoms.GetSelectedRows():
1807	drawAtoms.DeselectRow(r)
1808	else:
1809	drawAtoms.SelectRow(r,True)
1810	elif event.ShiftDown():
1811	for row in range(r+1):
1812	drawAtoms.SelectRow(row,True)
1813	else:
1814	drawAtoms.ClearSelection()
1815	drawAtoms.SelectRow(r,True)
1816	drawingData['selectedAtoms'] = []
1817	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1818	G2plt.PlotStructure(G2frame,data)
1819
1820	table = []
1821	rowLabels = []
1822	for i,atom in enumerate(drawingData['Atoms']):
1823	table.append(atom[:colLabels.index('I/A')+1])
1824	rowLabels.append(str(i))
1825
1826	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1827	drawAtoms.SetTable(atomTable, True)
1828	drawAtoms.SetMargins(0,0)
1829	drawAtoms.AutoSizeColumns(True)
1830	drawAtoms.SetColSize(colLabels.index('Style'),80)
1831	drawAtoms.SetColSize(colLabels.index('Color'),50)
1832	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1833	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1834	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1835	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1836	for i,atom in enumerate(drawingData['Atoms']):
1837	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1838	attr.SetReadOnly(True)
1839	attr.SetBackgroundColour(atom[cs+2])
1840	drawAtoms.SetAttr(i,cs+2,attr)
1841	drawAtoms.SetCellValue(i,cs+2,'')
1842	indx = drawingData['selectedAtoms']
1843	if indx:
1844	for r in range(len(atomData)):
1845	if r in indx:
1846	drawAtoms.SelectRow(r)
1847	for c in range(len(colLabels)):
1848	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1849	attr.SetReadOnly(True)
1850	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1851	if colLabels[c] not in ['Style','Label','Color']:
1852	drawAtoms.SetColAttr(c,attr)
1853	G2frame.dataFrame.setSizePosLeft([600,300])
1854
1855	FindBondsDraw()
1856	drawAtoms.ClearSelection()
1857	G2plt.PlotStructure(G2frame,data)
1858
1859	def DrawAtomStyle(event):
1860	indx = drawAtoms.GetSelectedRows()
1861	if indx:
1862	generalData = data['General']
1863	atomData = data['Drawing']['Atoms']
1864	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1865	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1866	if generalData['Type'] == 'macromolecular':
1867	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1868	'backbone','ribbons','schematic']
1869	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1870	if dlg.ShowModal() == wx.ID_OK:
1871	sel = dlg.GetSelection()
1872	parms = styleChoice[sel]
1873	for r in indx:
1874	atomData[r][cs] = parms
1875	drawAtoms.SetCellValue(r,cs,parms)
1876	dlg.Destroy()
1877	FindBondsDraw()
1878	drawAtoms.ClearSelection()
1879	G2plt.PlotStructure(G2frame,data)
1880
1881	def DrawAtomLabel(event):
1882	indx = drawAtoms.GetSelectedRows()
1883	if indx:
1884	generalData = data['General']
1885	atomData = data['Drawing']['Atoms']
1886	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1887	styleChoice = [' ','type','name','number']
1888	if generalData['Type'] == 'macromolecular':
1889	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1890	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1891	if dlg.ShowModal() == wx.ID_OK:
1892	sel = dlg.GetSelection()
1893	parms = styleChoice[sel]
1894	for r in indx:
1895	atomData[r][cs+1] = parms
1896	drawAtoms.SetCellValue(r,cs+1,parms)
1897	dlg.Destroy()
1898	drawAtoms.ClearSelection()
1899	G2plt.PlotStructure(G2frame,data)
1900
1901	def DrawAtomColor(event):
1902
1903	indx = drawAtoms.GetSelectedRows()
1904	if indx:
1905	if len(indx) > 1:
1906	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1907	else:
1908	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1909	generalData = data['General']
1910	atomData = data['Drawing']['Atoms']
1911	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1912	atmColors = []
1913	atmTypes = []
1914	for r in indx:
1915	if atomData[r][cs+2] not in atmColors:
1916	atmColors.append(atomData[r][cs+2])
1917	atmTypes.append(atomData[r][ct])
1918	if len(atmColors) > 16:
1919	break
1920	colors = wx.ColourData()
1921	colors.SetChooseFull(True)
1922	dlg = wx.ColourDialog(G2frame)
1923	if dlg.ShowModal() == wx.ID_OK:
1924	for i in range(len(atmColors)):
1925	atmColors[i] = dlg.GetColourData().GetColour()
1926	colorDict = dict(zip(atmTypes,atmColors))
1927	for r in indx:
1928	color = colorDict[atomData[r][ct]]
1929	atomData[r][cs+2] = color
1930	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1931	attr.SetBackgroundColour(color)
1932	drawAtoms.SetAttr(r,cs+2,attr)
1933	data['Drawing']['Atoms'][r][cs+2] = color
1934	drawAtoms.ClearSelection()
1935	dlg.Destroy()
1936	G2frame.dataFrame.SetStatusText('')
1937	G2plt.PlotStructure(G2frame,data)
1938
1939	def ResetAtomColors(event):
1940	generalData = data['General']
1941	atomData = data['Drawing']['Atoms']
1942	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1943	for atom in atomData:
1944	atNum = generalData['AtomTypes'].index(atom[ct])
1945	atom[cs+2] = list(generalData['Color'][atNum])
1946	UpdateDrawAtoms()
1947	drawAtoms.ClearSelection()
1948	G2plt.PlotStructure(G2frame,data)
1949
1950	def SetViewPoint(event):
1951	indx = drawAtoms.GetSelectedRows()
1952	if indx:
1953	atomData = data['Drawing']['Atoms']
1954	cx = data['Drawing']['atomPtrs'][0]
1955	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
1956	drawAtoms.ClearSelection() #do I really want to do this?
1957	G2plt.PlotStructure(G2frame,data)
1958
1959	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
1960	cx = data['Drawing']['atomPtrs'][0]
1961	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
1962	return False
1963	else:
1964	return True
1965
1966	def AddSymEquiv(event):
1967	indx = drawAtoms.GetSelectedRows()
1968	indx.sort()
1969	if indx:
1970	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1971	cx = colLabels.index('x')
1972	cuia = colLabels.index('I/A')
1973	cuij = cuia+2
1974	atomData = data['Drawing']['Atoms']
1975	generalData = data['General']
1976	SGData = generalData['SGData']
1977	dlg = SymOpDialog(G2frame,SGData,False,True)
1978	try:
1979	if dlg.ShowModal() == wx.ID_OK:
1980	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1981	Cell = np.array(Cell)
1982	cent = SGData['SGCen'][Cent]
1983	M,T = SGData['SGOps'][Opr]
1984	for ind in indx:
1985	XYZ = np.array(atomData[ind][cx:cx+3])
1986	XYZ = np.inner(M,XYZ)+T
1987	if Inv:
1988	XYZ = -XYZ
1989	XYZ = XYZ+cent+Cell
1990	if Force:
1991	XYZ = G2spc.MoveToUnitCell(XYZ)
1992	if noDuplicate(XYZ,atomData):
1993	atom = copy.copy(atomData[ind])
1994	atom[cx:cx+3] = XYZ
1995	atomOp = atom[cx+3]
1996	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1997	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1998	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1999	if atom[cuia] == 'A':
2000	Uij = atom[cuij:cuij+6]
2001	U = G2spc.Uij2U(Uij)
2002	U = np.inner(np.inner(M,U),M)
2003	Uij = G2spc.U2Uij(U)
2004	atom[cuij:cuij+6] = Uij
2005	atomData.append(atom)
2006	finally:
2007	dlg.Destroy()
2008	UpdateDrawAtoms()
2009	drawAtoms.ClearSelection()
2010	G2plt.PlotStructure(G2frame,data)
2011
2012	def TransformSymEquiv(event):
2013	indx = drawAtoms.GetSelectedRows()
2014	indx.sort()
2015	if indx:
2016	atomData = data['Drawing']['Atoms']
2017	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2018	cx = colLabels.index('x')
2019	cuia = colLabels.index('I/A')
2020	cuij = cuia+2
2021	atomData = data['Drawing']['Atoms']
2022	generalData = data['General']
2023	SGData = generalData['SGData']
2024	dlg = SymOpDialog(G2frame,SGData,False,True)
2025	try:
2026	if dlg.ShowModal() == wx.ID_OK:
2027	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2028	Cell = np.array(Cell)
2029	cent = SGData['SGCen'][Cent]
2030	M,T = SGData['SGOps'][Opr]
2031	for ind in indx:
2032	XYZ = np.array(atomData[ind][cx:cx+3])
2033	XYZ = np.inner(M,XYZ)+T
2034	if Inv:
2035	XYZ = -XYZ
2036	XYZ = XYZ+cent+Cell
2037	if Force:
2038	XYZ = G2spc.MoveToUnitCell(XYZ)
2039	atom = atomData[ind]
2040	atom[cx:cx+3] = XYZ
2041	atomOp = atom[cx+3]
2042	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2043	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2044	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2045	if atom[cuia] == 'A':
2046	Uij = atom[cuij:cuij+6]
2047	U = G2spc.Uij2U(Uij)
2048	U = np.inner(np.inner(M,U),M)
2049	Uij = G2spc.U2Uij(U)
2050	atom[cuij:cuij+6] = Uij
2051	data['Drawing']['Atoms'] = atomData
2052	finally:
2053	dlg.Destroy()
2054	UpdateDrawAtoms()
2055	drawAtoms.ClearSelection()
2056	G2plt.PlotStructure(G2frame,data)
2057
2058	def FillCoordSphere(event):
2059	generalData = data['General']
2060	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2061	radii = generalData['BondRadii']
2062	atomTypes = generalData['AtomTypes']
2063	try:
2064	indH = atomTypes.index('H')
2065	radii[indH] = 0.5
2066	except:
2067	pass
2068	indx = drawAtoms.GetSelectedRows()
2069	if indx:
2070	indx.sort()
2071	atomData = data['Drawing']['Atoms']
2072	numAtoms = len(atomData)
2073	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2074	generalData = data['General']
2075	SGData = generalData['SGData']
2076	cellArray = G2lat.CellBlock(1)
2077	for ind in indx:
2078	atomA = atomData[ind]
2079	xyzA = np.array(atomA[cx:cx+3])
2080	indA = atomTypes.index(atomA[ct])
2081	for atomB in atomData[:numAtoms]:
2082	indB = atomTypes.index(atomB[ct])
2083	sumR = radii[indA]+radii[indB]
2084	xyzB = np.array(atomB[cx:cx+3])
2085	for xyz in cellArray+xyzB:
2086	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2087	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2088	if noDuplicate(xyz,atomData):
2089	oprB = atomB[cx+3]
2090	C = xyz-xyzB
2091	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2092	newAtom = atomB[:]
2093	newAtom[cx:cx+3] = xyz
2094	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2095	atomData.append(newAtom)
2096	data['Drawing']['Atoms'] = atomData
2097	UpdateDrawAtoms()
2098	drawAtoms.ClearSelection()
2099	G2plt.PlotStructure(G2frame,data)
2100
2101	def FillUnitCell(event):
2102	indx = drawAtoms.GetSelectedRows()
2103	indx.sort()
2104	if indx:
2105	atomData = data['Drawing']['Atoms']
2106	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2107	cx = colLabels.index('x')
2108	cuia = colLabels.index('I/A')
2109	cuij = cuia+2
2110	generalData = data['General']
2111	SGData = generalData['SGData']
2112	for ind in indx:
2113	atom = atomData[ind]
2114	XYZ = np.array(atom[cx:cx+3])
2115	if atom[cuia] == 'A':
2116	Uij = atom[cuij:cuij+6]
2117	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2118	for item in result:
2119	atom = copy.copy(atomData[ind])
2120	atom[cx:cx+3] = item[0]
2121	atom[cx+3] = str(item[2])+'+' \
2122	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2123	atom[cuij:cuij+6] = item[1]
2124	Opp = G2spc.Opposite(item[0])
2125	for xyz in Opp:
2126	if noDuplicate(xyz,atomData):
2127	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2128	cell = '1'+'+'+ \
2129	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2130	atom[cx:cx+3] = xyz
2131	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2132	atomData.append(atom[:])
2133	else:
2134	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2135	for item in result:
2136	atom = copy.copy(atomData[ind])
2137	atom[cx:cx+3] = item[0]
2138	atom[cx+3] = str(item[1])+'+' \
2139	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2140	Opp = G2spc.Opposite(item[0])
2141	for xyz in Opp:
2142	if noDuplicate(xyz,atomData):
2143	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2144	cell = '1'+'+'+ \
2145	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2146	atom[cx:cx+3] = xyz
2147	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2148	atomData.append(atom[:])
2149	data['Drawing']['Atoms'] = atomData
2150	UpdateDrawAtoms()
2151	drawAtoms.ClearSelection()
2152	G2plt.PlotStructure(G2frame,data)
2153
2154	def FindBondsToo(): #works but slow for large structures - keep as reference
2155	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2156	atomData = data['Drawing']['Atoms']
2157	generalData = data['General']
2158	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2159	radii = generalData['BondRadii']
2160	atomTypes = generalData['AtomTypes']
2161	try:
2162	indH = atomTypes.index('H')
2163	radii[indH] = 0.5
2164	except:
2165	pass
2166	for atom in atomData:
2167	atom[-1] = []
2168	Atoms = []
2169	for i,atom in enumerate(atomData):
2170	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2171	for atomA in Atoms:
2172	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2173	for atomB in Atoms:
2174	Dx = atomB[1]-atomA[1]
2175	DX = np.inner(Amat,Dx)
2176	dist = np.sqrt(np.sum(DX**2))
2177	sumR = atomA[3]+atomB[3]
2178	if 0.5 < dist <= 0.85*sumR:
2179	i = atomA[0]
2180	if atomA[2] == 'polyhedra':
2181	atomData[i][-1].append(DX)
2182	elif atomB[1] != 'polyhedra':
2183	j = atomB[0]
2184	atomData[i][-1].append(Dx*atomA[3]/sumR)
2185	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2186
2187	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2188	import numpy.ma as ma
2189	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2190	hydro = data['Drawing']['showHydrogen']
2191	atomData = data['Drawing']['Atoms']
2192	generalData = data['General']
2193	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2194	radii = generalData['BondRadii']
2195	atomTypes = generalData['AtomTypes']
2196	try:
2197	indH = atomTypes.index('H')
2198	radii[indH] = 0.5
2199	except:
2200	pass
2201	for atom in atomData:
2202	atom[-2] = [] #clear out old bonds/polyhedra
2203	atom[-1] = []
2204	Indx = range(len(atomData))
2205	Atoms = []
2206	Styles = []
2207	Radii = []
2208	for atom in atomData:
2209	Atoms.append(np.array(atom[cx:cx+3]))
2210	Styles.append(atom[cs])
2211	try:
2212	if not hydro and atom[ct] == 'H':
2213	Radii.append(0.0)
2214	else:
2215	Radii.append(radii[atomTypes.index(atom[ct])])
2216	except ValueError: #changed atom type!
2217	Radii.append(0.20)
2218	Atoms = np.array(Atoms)
2219	Radii = np.array(Radii)
2220	IASR = zip(Indx,Atoms,Styles,Radii)
2221	for atomA in IASR:
2222	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2223	Dx = Atoms-atomA[1]
2224	dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of G2frame & disorder "bonds" < 0.5A
2225	sumR = atomA[3]+Radii
2226	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2227	i = atomA[0]
2228	for j in IndB[0]:
2229	if Styles[i] == 'polyhedra':
2230	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2231	elif Styles[j] != 'polyhedra' and j > i:
2232	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2233	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2234	if Styles[i] == 'polyhedra':
2235	Bonds = atomData[i][-2]
2236	Faces = []
2237	if len(Bonds) > 2:
2238	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2239	for face in FaceGen:
2240	vol = nl.det(face)
2241	if abs(vol) > 1. or len(Bonds) == 3:
2242	if vol < 0.:
2243	face = [face[0],face[2],face[1]]
2244	face = np.array(face)
2245	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2246	norm = np.cross(face[1]-face[0],face[2]-face[0])
2247	norm /= np.sqrt(np.sum(norm**2))
2248	Faces.append([face,norm])
2249	atomData[i][-1] = Faces
2250
2251	def DrawAtomsDelete(event):
2252	indx = drawAtoms.GetSelectedRows()
2253	indx.sort()
2254	if indx:
2255	atomData = data['Drawing']['Atoms']
2256	indx.reverse()
2257	for ind in indx:
2258	del atomData[ind]
2259	UpdateDrawAtoms()
2260	drawAtoms.ClearSelection()
2261	G2plt.PlotStructure(G2frame,data)
2262	event.StopPropagation()
2263
2264	def OnReloadDrawAtoms(event):
2265	data['Drawing']['Atoms'] = []
2266	UpdateDrawAtoms()
2267	drawAtoms.ClearSelection()
2268	G2plt.PlotStructure(G2frame,data)
2269	event.StopPropagation()
2270
2271	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2272	indx = []
2273	for i,atom in enumerate(atomData):
2274	if Draw and atom[-3] in IDs:
2275	indx.append(i)
2276	elif atom[-1] in IDs:
2277	indx.append(i)
2278	return indx
2279
2280	def DrawAtomsDeleteByIDs(IDs):
2281	atomData = data['Drawing']['Atoms']
2282	indx = FindAtomIndexByIDs(atomData,IDs)
2283	indx.reverse()
2284	for ind in indx:
2285	del atomData[ind]
2286
2287	def ChangeDrawAtomsByIDs(colName,IDs,value):
2288	atomData = data['Drawing']['Atoms']
2289	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2290	if colName == 'Name':
2291	col = ct-1
2292	elif colName == 'Type':
2293	col = ct
2294	elif colName == 'I/A':
2295	col = cs
2296	indx = FindAtomIndexByIDs(atomData,IDs)
2297	for ind in indx:
2298	atomData[ind][col] = value
2299
2300	def OnDrawPlane(event):
2301	indx = drawAtoms.GetSelectedRows()
2302	if len(indx) < 4:
2303	print '**** ERROR - need 4+ atoms for plane calculation'
2304	return
2305	PlaneData = {}
2306	drawingData = data['Drawing']
2307	atomData = drawingData['Atoms']
2308	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2309	cx = colLabels.index('x')
2310	cn = colLabels.index('Name')
2311	xyz = []
2312	for i,atom in enumerate(atomData):
2313	if i in indx:
2314	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2315	generalData = data['General']
2316	PlaneData['Name'] = generalData['Name']
2317	PlaneData['Atoms'] = xyz
2318	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2319	G2str.BestPlane(PlaneData)
2320
2321	def OnDrawDAT(event):
2322	#distance, angle, torsion
2323	indx = drawAtoms.GetSelectedRows()
2324	if len(indx) not in [2,3,4]:
2325	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2326	return
2327	DATData = {}
2328	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2329	drawingData = data['Drawing']
2330	atomData = data['Atoms']
2331	atomDData = drawingData['Atoms']
2332	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2333	cx = colLabels.index('x')
2334	cn = colLabels.index('Name')
2335	cid = colLabels.index('I/A')+8
2336	xyz = []
2337	Oxyz = []
2338	DATData['Natoms'] = len(indx)
2339	for i in indx:
2340	atom = atomDData[i]
2341	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2342	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2343	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2344	DATData['Datoms'] = xyz
2345	DATData['Oatoms'] = Oxyz
2346	generalData = data['General']
2347	DATData['Name'] = generalData['Name']
2348	DATData['SGData'] = generalData['SGData']
2349	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2350	if 'pId' in data:
2351	DATData['pId'] = data['pId']
2352	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2353	G2str.DisAglTor(DATData)
2354
2355	################################################################################
2356	#### Draw Options page
2357	################################################################################
2358
2359	def UpdateDrawOptions():
2360	import copy
2361	import wx.lib.colourselect as wcs
2362	generalData = data['General']
2363	SetupDrawingData()
2364	drawingData = data['Drawing']
2365	if generalData['Type'] == 'nuclear':
2366	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2367	elif generalData['Type'] == 'macromolecular':
2368	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2369
2370	def SlopSizer():
2371
2372	def OnCameraPos(event):
2373	drawingData['cameraPos'] = cameraPos.GetValue()
2374	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2375	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2376	G2plt.PlotStructure(G2frame,data)
2377
2378	def OnZclip(event):
2379	drawingData['Zclip'] = Zclip.GetValue()
2380	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2381	G2plt.PlotStructure(G2frame,data)
2382
2383	def OnVdWScale(event):
2384	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2385	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2386	G2plt.PlotStructure(G2frame,data)
2387
2388	def OnEllipseProb(event):
2389	drawingData['ellipseProb'] = ellipseProb.GetValue()
2390	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2391	G2plt.PlotStructure(G2frame,data)
2392
2393	def OnBallScale(event):
2394	drawingData['ballScale'] = ballScale.GetValue()/100.
2395	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2396	G2plt.PlotStructure(G2frame,data)
2397
2398	def OnBondRadius(event):
2399	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2400	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2401	G2plt.PlotStructure(G2frame,data)
2402
2403	def OnContourLevel(event):
2404	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2405	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2406	G2plt.PlotStructure(G2frame,data)
2407
2408	def OnMapSize(event):
2409	drawingData['mapSize'] = mapSize.GetValue()/10.
2410	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2411	G2plt.PlotStructure(G2frame,data)
2412
2413
2414	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2415	slideSizer = wx.FlexGridSizer(7,2)
2416	slideSizer.AddGrowableCol(1,1)
2417
2418	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2419	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2420	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2421	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2422	cameraPos.SetRange(10,500)
2423	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2424	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2425
2426	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2427	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2428	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2429	Zclip.SetRange(1,99)
2430	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2431	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2432
2433	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2434	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2435	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2436	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2437	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2438
2439	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2440	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2441	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2442	ellipseProb.SetRange(1,99)
2443	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2444	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2445
2446	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2447	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2448	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2449	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2450	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2451
2452	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2453	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2454	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2455	bondRadius.SetRange(1,25)
2456	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2457	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2458
2459	if generalData['Map']['rhoMax']:
2460	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2461	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2462	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2463	contourLevel.SetRange(1,100)
2464	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2465	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2466	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2467	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2468	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2469	mapSize.SetRange(1,100)
2470	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2471	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2472
2473	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2474	slopSizer.Add((10,5),0)
2475	slopSizer.SetMinSize(wx.Size(350,10))
2476	return slopSizer
2477
2478	def ShowSizer():
2479
2480	def OnBackColor(event):
2481	drawingData['backColor'] = event.GetValue()
2482	G2plt.PlotStructure(G2frame,data)
2483
2484	def OnShowABC(event):
2485	drawingData['showABC'] = showABC.GetValue()
2486	G2plt.PlotStructure(G2frame,data)
2487
2488	def OnShowUnitCell(event):
2489	drawingData['unitCellBox'] = unitCellBox.GetValue()
2490	G2plt.PlotStructure(G2frame,data)
2491
2492	def OnShowHyd(event):
2493	drawingData['showHydrogen'] = showHydrogen.GetValue()
2494	FindBondsDraw()
2495	G2plt.PlotStructure(G2frame,data)
2496
2497	showSizer = wx.BoxSizer(wx.VERTICAL)
2498	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2499	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2500	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2501	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2502	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2503
2504	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2505	VP = drawingData['viewPoint'][0]
2506	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]),
2507	style=wx.TE_READONLY,size=wx.Size(140,20),name='viewPoint')
2508	viewPoint.SetBackgroundColour(VERY_LIGHT_GREY)
2509	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2510	showSizer.Add(lineSizer)
2511	showSizer.Add((0,5),0)
2512
2513	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2514	showABC = wx.CheckBox(dataDisplay,-1,label=' Show test point?')
2515	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2516	showABC.SetValue(drawingData['showABC'])
2517	line2Sizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2518
2519	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2520	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2521	unitCellBox.SetValue(drawingData['unitCellBox'])
2522	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2523
2524	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2525	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2526	showHydrogen.SetValue(drawingData['showHydrogen'])
2527	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2528	showSizer.Add(line2Sizer)
2529	return showSizer
2530
2531	def RadSizer():
2532
2533	def OnSizeHatoms(event):
2534	try:
2535	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2536	except ValueError:
2537	value = 0.5
2538	drawingData['sizeH'] = value
2539	sizeH.SetValue("%.2f"%(value))
2540	G2plt.PlotStructure(G2frame,data)
2541
2542	def OnRadFactor(event):
2543	try:
2544	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2545	except ValueError:
2546	value = 0.85
2547	drawingData['radiusFactor'] = value
2548	radFactor.SetValue("%.2f"%(value))
2549	FindBondsDraw()
2550	G2plt.PlotStructure(G2frame,data)
2551
2552	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2553	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2554	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2555	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2556	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2557	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2558
2559	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2560	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2561	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2562	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2563	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2564	return radSizer
2565
2566	G2frame.dataFrame.SetStatusText('')
2567	drawOptions.DestroyChildren()
2568	dataDisplay = wx.Panel(drawOptions)
2569	mainSizer = wx.BoxSizer(wx.VERTICAL)
2570	mainSizer.Add((5,5),0)
2571	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2572	mainSizer.Add((5,5),0)
2573	mainSizer.Add(SlopSizer(),0)
2574	mainSizer.Add((5,5),0)
2575	mainSizer.Add(ShowSizer(),0,)
2576	mainSizer.Add((5,5),0)
2577	mainSizer.Add(RadSizer(),0,)
2578
2579	dataDisplay.SetSizer(mainSizer)
2580	Size = mainSizer.Fit(G2frame.dataFrame)
2581	Size[1] += 35 #compensate for status bar
2582	dataDisplay.SetSize(Size)
2583	G2frame.dataFrame.setSizePosLeft(Size)
2584
2585	################################################################################
2586	#### Texture routines
2587	################################################################################
2588
2589	def UpdateTexture():
2590	G2frame.dataFrame.SetStatusText('')
2591	generalData = data['General']
2592	SGData = generalData['SGData']
2593	try:
2594	textureData = generalData['SH Texture']
2595	except KeyError: #fix old files!
2596	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2597	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2598	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2599	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2600	if 'SHShow' not in textureData: #another fix
2601	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2602	try: #another fix!
2603	x = textureData['PlotType']
2604	except KeyError:
2605	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2606	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2607	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2608	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2609	G2frame.dataFrame.RefineTexture.Enable(True)
2610	shAngles = ['omega','chi','phi']
2611
2612	def SetSHCoef():
2613	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2614	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2615	SHCoeff = textureData['SH Coeff'][1]
2616	for cofName in SHCoeff:
2617	if cofName in cofNames:
2618	newSHCoef[cofName] = SHCoeff[cofName]
2619	return newSHCoef
2620
2621	def OnShOrder(event):
2622	Obj = event.GetEventObject()
2623	textureData['Order'] = int(Obj.GetValue())
2624	textureData['SH Coeff'][1] = SetSHCoef()
2625	wx.CallAfter(UpdateTexture)
2626	G2plt.PlotTexture(G2frame,data)
2627
2628	def OnShModel(event):
2629	Obj = event.GetEventObject()
2630	textureData['Model'] = Obj.GetValue()
2631	textureData['SH Coeff'][1] = SetSHCoef()
2632	wx.CallAfter(UpdateTexture)
2633	G2plt.PlotTexture(G2frame,data)
2634
2635	def OnSHRefine(event):
2636	Obj = event.GetEventObject()
2637	textureData['SH Coeff'][0] = Obj.GetValue()
2638
2639	def OnSHShow(event):
2640	Obj = event.GetEventObject()
2641	textureData['SHShow'] = Obj.GetValue()
2642	wx.CallAfter(UpdateTexture)
2643
2644	def OnProjSel(event):
2645	Obj = event.GetEventObject()
2646	G2frame.Projection = Obj.GetValue()
2647	G2plt.PlotTexture(G2frame,data)
2648
2649	def OnColorSel(event):
2650	Obj = event.GetEventObject()
2651	G2frame.ContourColor = Obj.GetValue()
2652	G2plt.PlotTexture(G2frame,data)
2653
2654	def OnAngRef(event):
2655	Obj = event.GetEventObject()
2656	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2657
2658	def OnAngValue(event):
2659	Obj = event.GetEventObject()
2660	try:
2661	value = float(Obj.GetValue())
2662	except ValueError:
2663	value = textureData[valIndx[Obj.GetId()]][1]
2664	Obj.SetValue('%8.2f'%(value))
2665	textureData[valIndx[Obj.GetId()]][1] = value
2666
2667	def OnODFValue(event):
2668	Obj = event.GetEventObject()
2669	try:
2670	value = float(Obj.GetValue())
2671	except ValueError:
2672	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2673	Obj.SetValue('%8.3f'%(value))
2674	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2675	G2plt.PlotTexture(G2frame,data)
2676
2677	def OnPfType(event):
2678	Obj = event.GetEventObject()
2679	textureData['PlotType'] = Obj.GetValue()
2680	wx.CallAfter(UpdateTexture)
2681	G2plt.PlotTexture(G2frame,data)
2682
2683	def OnPFValue(event):
2684	Obj = event.GetEventObject()
2685	Saxis = Obj.GetValue().split()
2686	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2687	try:
2688	hkl = [int(Saxis[i]) for i in range(3)]
2689	except (ValueError,IndexError):
2690	hkl = textureData['PFhkl']
2691	if not np.any(np.array(hkl)): #can't be all zeros!
2692	hkl = textureData['PFhkl']
2693	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2694	textureData['PFhkl'] = hkl
2695	else:
2696	try:
2697	xyz = [float(Saxis[i]) for i in range(3)]
2698	except (ValueError,IndexError):
2699	xyz = textureData['PFxyz']
2700	if not np.any(np.array(xyz)): #can't be all zeros!
2701	xyz = textureData['PFxyz']
2702	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2703	textureData['PFxyz'] = xyz
2704	G2plt.PlotTexture(G2frame,data)
2705
2706	if Texture.GetSizer():
2707	Texture.GetSizer().Clear(True)
2708	mainSizer = wx.BoxSizer(wx.VERTICAL)
2709	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2710	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2711	titleSizer.Add(wx.StaticText(Texture,-1,
2712	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2713	0,wx.ALIGN_CENTER_VERTICAL)
2714	mainSizer.Add(titleSizer,0)
2715	mainSizer.Add((0,5),0)
2716	shSizer = wx.FlexGridSizer(1,6,5,5)
2717	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2718	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2719	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2720	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2721	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2722	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2723	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2724	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2725	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2726	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2727	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2728	shRef.SetValue(textureData['SH Coeff'][0])
2729	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2730	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2731	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2732	shShow.SetValue(textureData['SHShow'])
2733	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2734	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2735	mainSizer.Add(shSizer,0,0)
2736	mainSizer.Add((0,5),0)
2737	PTSizer = wx.FlexGridSizer(2,4,5,5)
2738	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2739	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2740	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2741	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2742	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2743	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2744	if 'Axial' not in textureData['PlotType']:
2745	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2746	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2747	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2748	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2749	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2750	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2751	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2752	PH = textureData['PFhkl']
2753	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2754	else:
2755	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2756	PX = textureData['PFxyz']
2757	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2758	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2759	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2760	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2761	if 'Axial' not in textureData['PlotType']:
2762	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2763	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2764	choice.sort()
2765	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2766	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2767	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2768	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2769	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2770	mainSizer.Add((0,5),0)
2771	if textureData['SHShow']:
2772	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2773	mainSizer.Add((0,5),0)
2774	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2775	ODFIndx = {}
2776	ODFkeys = textureData['SH Coeff'][1].keys()
2777	ODFkeys.sort()
2778	for item in ODFkeys:
2779	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2780	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2781	ODFIndx[ODFval.GetId()] = item
2782	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2783	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2784	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2785	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2786	mainSizer.Add((0,5),0)
2787	mainSizer.Add((0,5),0)
2788	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2789	mainSizer.Add((0,5),0)
2790	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2791	angIndx = {}
2792	valIndx = {}
2793	for item in ['Sample omega','Sample chi','Sample phi']:
2794	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2795	angRef.SetValue(textureData[item][0])
2796	angIndx[angRef.GetId()] = item
2797	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2798	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2799	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2800	valIndx[angVal.GetId()] = item
2801	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2802	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2803	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2804	angSizer.Add((5,0),0)
2805	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2806	Texture.SetSizer(mainSizer,True)
2807	mainSizer.Fit(G2frame.dataFrame)
2808	Size = mainSizer.GetMinSize()
2809	Size[0] += 40
2810	Size[1] = max(Size[1],250) + 35
2811	Texture.SetSize(Size)
2812	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2813	Size[1] = min(Size[1],450)
2814	G2frame.dataFrame.setSizePosLeft(Size)
2815
2816	################################################################################
2817	##### DData routines
2818	################################################################################
2819
2820	def UpdateDData():
2821	G2frame.dataFrame.SetStatusText('')
2822	UseList = data['Histograms']
2823	if UseList:
2824	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2825	G2frame.Refine.Enable(True)
2826	else:
2827	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
2828	G2frame.Refine.Enable(False)
2829	generalData = data['General']
2830	SGData = generalData['SGData']
2831	keyList = UseList.keys()
2832	keyList.sort()
2833	PWDR = any(['PWDR' in item for item in keyList])
2834	Indx = {}
2835
2836	def PlotSizer():
2837
2838	def OnPlotSel(event):
2839	Obj = event.GetEventObject()
2840	generalData['Data plot type'] = Obj.GetStringSelection()
2841	wx.CallAfter(UpdateDData)
2842	G2plt.PlotSizeStrainPO(G2frame,data)
2843
2844	def OnPOhkl(event):
2845	Obj = event.GetEventObject()
2846	Saxis = Obj.GetValue().split()
2847	try:
2848	hkl = [int(Saxis[i]) for i in range(3)]
2849	except (ValueError,IndexError):
2850	hkl = generalData['POhkl']
2851	if not np.any(np.array(hkl)):
2852	hkl = generalData['POhkl']
2853	generalData['POhkl'] = hkl
2854	h,k,l = hkl
2855	Obj.SetValue('%3d %3d %3d'%(h,k,l))
2856	G2plt.PlotSizeStrainPO(G2frame,data)
2857
2858	plotSizer = wx.BoxSizer(wx.VERTICAL)
2859	choice = ['None','Mustrain','Size','Preferred orientation']
2860	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
2861	majorDimension=2,style=wx.RA_SPECIFY_COLS)
2862	plotSel.SetStringSelection(generalData['Data plot type'])
2863	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
2864	plotSizer.Add(plotSel)
2865	if generalData['Data plot type'] == 'Preferred orientation':
2866	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
2867	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
2868	h,k,l = generalData['POhkl']
2869	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
2870	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
2871	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
2872	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
2873	plotSizer.Add(POhklSizer)
2874	return plotSizer
2875
2876	def ScaleSizer():
2877
2878	def OnScaleRef(event):
2879	Obj = event.GetEventObject()
2880	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
2881
2882	def OnScaleVal(event):
2883	Obj = event.GetEventObject()
2884	try:
2885	scale = float(Obj.GetValue())
2886	if scale > 0:
2887	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
2888	except ValueError:
2889	pass
2890	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
2891
2892	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
2893	if 'PWDR' in item:
2894	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
2895	elif 'HKLF' in item:
2896	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
2897	scaleRef.SetValue(UseList[item]['Scale'][1])
2898	Indx[scaleRef.GetId()] = item
2899	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
2900	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
2901	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
2902	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
2903	Indx[scaleVal.GetId()] = item
2904	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
2905	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
2906	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
2907	return scaleSizer
2908
2909	def OnUseData(event):
2910	Obj = event.GetEventObject()
2911	hist = Indx[Obj.GetId()]
2912	UseList[hist]['Use'] = Obj.GetValue()
2913
2914	def OnShowData(event):
2915	Obj = event.GetEventObject()
2916	hist = Indx[Obj.GetId()]
2917	UseList[hist]['Show'] = Obj.GetValue()
2918	wx.CallAfter(UpdateDData)
2919	G2plt.PlotSizeStrainPO(G2frame,data)
2920
2921	def OnCopyData(event):
2922	#how about HKLF data? This is only for PWDR data
2923	Obj = event.GetEventObject()
2924	hist = Indx[Obj.GetId()]
2925	sourceDict = UseList[hist]
2926	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2927	copyDict = {}
2928	for name in copyNames:
2929	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
2930	keyList = ['All',]+UseList.keys()
2931	if UseList:
2932	copyList = []
2933	dlg = wx.MultiChoiceDialog(G2frame,
2934	'Copy parameters to which histograms?', 'Copy parameters',
2935	keyList, wx.CHOICEDLG_STYLE)
2936	try:
2937	if dlg.ShowModal() == wx.ID_OK:
2938	result = dlg.GetSelections()
2939	for i in result:
2940	copyList.append(keyList[i])
2941	if 'All' in copyList:
2942	copyList = keyList[1:]
2943	for item in copyList:
2944	UseList[item].update(copy.deepcopy(copyDict))
2945	wx.CallAfter(UpdateDData)
2946	finally:
2947	dlg.Destroy()
2948
2949	def OnCopyFlags(event):
2950	Obj = event.GetEventObject()
2951	hist = Indx[Obj.GetId()]
2952	sourceDict = UseList[hist]
2953	copyDict = {}
2954	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2955	for name in copyNames:
2956	if name in ['Scale','Extinction','HStrain']:
2957	copyDict[name] = sourceDict[name][1]
2958	elif name in ['Size','Mustrain']:
2959	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
2960	elif name == 'Pref.Ori.':
2961	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
2962	if sourceDict[name][0] == 'SH':
2963	SHterms = sourceDict[name][5]
2964	SHflags = {}
2965	for item in SHterms:
2966	SHflags[item] = SHterms[item][1]
2967	copyDict[name].append(SHflags)
2968	keyList = ['All',]+UseList.keys()
2969	if UseList:
2970	copyList = []
2971	dlg = wx.MultiChoiceDialog(G2frame,
2972	'Copy parameters to which histograms?', 'Copy parameters',
2973	keyList, wx.CHOICEDLG_STYLE)
2974	try:
2975	if dlg.ShowModal() == wx.ID_OK:
2976	result = dlg.GetSelections()
2977	for i in result:
2978	copyList.append(keyList[i])
2979	if 'All' in copyList:
2980	copyList = keyList[1:]
2981	for item in copyList:
2982	UseList[item]
2983	for name in copyNames:
2984	if name in ['Scale','Extinction','HStrain']:
2985	UseList[item][name][1] = copy.copy(copyDict[name])
2986	elif name in ['Size','Mustrain']:
2987	UseList[item][name][0] = copy.copy(copyDict[name][0])
2988	UseList[item][name][2] = copy.copy(copyDict[name][1])
2989	UseList[item][name][4] = copy.copy(copyDict[name][2])
2990	elif name == 'Pref.Ori.':
2991	UseList[item][name][0] = copy.copy(copyDict[name][0])
2992	UseList[item][name][2] = copy.copy(copyDict[name][1])
2993	if sourceDict[name][0] == 'SH':
2994	SHflags = copy.copy(copyDict[name][2])
2995	SHterms = copy.copy(sourceDict[name][5])
2996	for item in SHflags:
2997	SHterms[item][1] = copy.copy(SHflags[item])
2998	wx.CallAfter(UpdateDData)
2999	finally:
3000	dlg.Destroy()
3001
3002
3003	def OnLGmixRef(event):
3004	Obj = event.GetEventObject()
3005	hist,name = Indx[Obj.GetId()]
3006	UseList[hist][name][2][2] = Obj.GetValue()
3007
3008	def OnLGmixVal(event):
3009	Obj = event.GetEventObject()
3010	hist,name = Indx[Obj.GetId()]
3011	try:
3012	value = float(Obj.GetValue())
3013	if 0.1 <= value <= 1:
3014	UseList[hist][name][1][2] = value
3015	else:
3016	raise ValueError
3017	except ValueError:
3018	pass
3019	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3020
3021	def OnSizeType(event):
3022	Obj = event.GetEventObject()
3023	hist = Indx[Obj.GetId()]
3024	UseList[hist]['Size'][0] = Obj.GetValue()
3025	G2plt.PlotSizeStrainPO(G2frame,data)
3026	wx.CallAfter(UpdateDData)
3027
3028	def OnSizeRef(event):
3029	Obj = event.GetEventObject()
3030	hist,pid = Indx[Obj.GetId()]
3031	if UseList[hist]['Size'][0] == 'ellipsoidal':
3032	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3033	else:
3034	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3035
3036	def OnSizeVal(event):
3037	Obj = event.GetEventObject()
3038	hist,pid = Indx[Obj.GetId()]
3039	if UseList[hist]['Size'][0] == 'ellipsoidal':
3040	try:
3041	size = float(Obj.GetValue())
3042	if pid < 3 and size <= 0.001: #10A lower limit!
3043	raise ValueError
3044	UseList[hist]['Size'][4][pid] = size
3045	except ValueError:
3046	pass
3047	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3048	else:
3049	try:
3050	size = float(Obj.GetValue())
3051	if size <= 0.001: #10A lower limit!
3052	raise ValueError
3053	UseList[hist]['Size'][1][pid] = size
3054	except ValueError:
3055	pass
3056	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3057	G2plt.PlotSizeStrainPO(G2frame,data)
3058
3059	def OnSizeAxis(event):
3060	Obj = event.GetEventObject()
3061	hist = Indx[Obj.GetId()]
3062	Saxis = Obj.GetValue().split()
3063	try:
3064	hkl = [int(Saxis[i]) for i in range(3)]
3065	except (ValueError,IndexError):
3066	hkl = UseList[hist]['Size'][3]
3067	if not np.any(np.array(hkl)):
3068	hkl = UseList[hist]['Size'][3]
3069	UseList[hist]['Size'][3] = hkl
3070	h,k,l = hkl
3071	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3072
3073	def OnStrainType(event):
3074	Obj = event.GetEventObject()
3075	hist = Indx[Obj.GetId()]
3076	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3077	wx.CallAfter(UpdateDData)
3078	G2plt.PlotSizeStrainPO(G2frame,data)
3079
3080	def OnStrainRef(event):
3081	Obj = event.GetEventObject()
3082	hist,pid = Indx[Obj.GetId()]
3083	if UseList[hist]['Mustrain'][0] == 'generalized':
3084	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3085	else:
3086	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3087
3088	def OnStrainVal(event):
3089	Snames = G2spc.MustrainNames(SGData)
3090	Obj = event.GetEventObject()
3091	hist,pid = Indx[Obj.GetId()]
3092	try:
3093	strain = float(Obj.GetValue())
3094	if UseList[hist]['Mustrain'][0] == 'generalized':
3095	if '4' in Snames[pid] and strain < 0:
3096	raise ValueError
3097	UseList[hist]['Mustrain'][4][pid] = strain
3098	else:
3099	if strain <= 0:
3100	raise ValueError
3101	UseList[hist]['Mustrain'][1][pid] = strain
3102	except ValueError:
3103	pass
3104	if UseList[hist]['Mustrain'][0] == 'generalized':
3105	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3106	else:
3107	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3108	G2plt.PlotSizeStrainPO(G2frame,data)
3109
3110	def OnStrainAxis(event):
3111	Obj = event.GetEventObject()
3112	hist = Indx[Obj.GetId()]
3113	Saxis = Obj.GetValue().split()
3114	try:
3115	hkl = [int(Saxis[i]) for i in range(3)]
3116	except (ValueError,IndexError):
3117	hkl = UseList[hist]['Mustrain'][3]
3118	if not np.any(np.array(hkl)):
3119	hkl = UseList[hist]['Mustrain'][3]
3120	UseList[hist]['Mustrain'][3] = hkl
3121	h,k,l = hkl
3122	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3123	G2plt.PlotSizeStrainPO(G2frame,data)
3124
3125	def OnHstrainRef(event):
3126	Obj = event.GetEventObject()
3127	hist,pid = Indx[Obj.GetId()]
3128	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3129
3130	def OnHstrainVal(event):
3131	Snames = G2spc.HStrainNames(SGData)
3132	Obj = event.GetEventObject()
3133	hist,pid = Indx[Obj.GetId()]
3134	try:
3135	strain = float(Obj.GetValue())
3136	UseList[hist]['HStrain'][0][pid] = strain
3137	except ValueError:
3138	pass
3139	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3140
3141	def OnPOVal(event):
3142	Obj = event.GetEventObject()
3143	hist = Indx[Obj.GetId()]
3144	try:
3145	mdVal = float(Obj.GetValue())
3146	if mdVal > 0:
3147	UseList[hist]['Pref.Ori.'][1] = mdVal
3148	except ValueError:
3149	pass
3150	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3151
3152	def OnPOAxis(event):
3153	Obj = event.GetEventObject()
3154	hist = Indx[Obj.GetId()]
3155	Saxis = Obj.GetValue().split()
3156	try:
3157	hkl = [int(Saxis[i]) for i in range(3)]
3158	except (ValueError,IndexError):
3159	hkl = UseList[hist]['Pref.Ori.'][3]
3160	if not np.any(np.array(hkl)):
3161	hkl = UseList[hist]['Pref.Ori.'][3]
3162	UseList[hist]['Pref.Ori.'][3] = hkl
3163	h,k,l = hkl
3164	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3165
3166	def OnPOOrder(event):
3167	Obj = event.GetEventObject()
3168	hist = Indx[Obj.GetId()]
3169	Order = int(Obj.GetValue())
3170	UseList[hist]['Pref.Ori.'][4] = Order
3171	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3172	wx.CallAfter(UpdateDData)
3173
3174	def OnPOType(event):
3175	Obj = event.GetEventObject()
3176	hist = Indx[Obj.GetId()]
3177	if 'March' in Obj.GetValue():
3178	UseList[hist]['Pref.Ori.'][0] = 'MD'
3179	else:
3180	UseList[hist]['Pref.Ori.'][0] = 'SH'
3181	wx.CallAfter(UpdateDData)
3182
3183	def OnPORef(event):
3184	Obj = event.GetEventObject()
3185	hist = Indx[Obj.GetId()]
3186	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3187
3188	def SetPOCoef(Order,hist):
3189	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3190	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3191	POCoeff = UseList[hist]['Pref.Ori.'][5]
3192	for cofName in POCoeff:
3193	if cofName in cofNames:
3194	newPOCoef[cofName] = POCoeff[cofName]
3195	return newPOCoef
3196
3197	def OnExtRef(event):
3198	Obj = event.GetEventObject()
3199	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3200
3201	def OnExtVal(event):
3202	Obj = event.GetEventObject()
3203	try:
3204	ext = float(Obj.GetValue())
3205	if ext >= 0:
3206	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3207	except ValueError:
3208	pass
3209	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3210
3211	def OnTbarVal(event):
3212	Obj = event.GetEventObject()
3213	try:
3214	tbar = float(Obj.GetValue())
3215	if tbar >= 0:
3216	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3217	except ValueError:
3218	pass
3219	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3220
3221	def OnEval(event):
3222	Obj = event.GetEventObject()
3223	item = Indx[Obj.GetId()]
3224	try:
3225	val = float(Obj.GetValue())
3226	if val >= 0:
3227	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3228	except ValueError:
3229	pass
3230	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3231
3232	def OnEref(event):
3233	Obj = event.GetEventObject()
3234	item = Indx[Obj.GetId()]
3235	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3236
3237	def OnSCExtType(event):
3238	Obj = event.GetEventObject()
3239	item = Indx[Obj.GetId()]
3240	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3241	wx.CallAfter(UpdateDData)
3242
3243	def checkAxis(axis):
3244	if not np.any(np.array(axis)):
3245	return False
3246	return axis
3247
3248	def TopSizer(name,choices,parm,OnType):
3249	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3250	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3251	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3252	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3253	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3254	Indx[sizeType.GetId()] = item
3255	topSizer.Add(sizeType)
3256	topSizer.Add((5,0),0)
3257	return topSizer
3258
3259	def LGmixSizer(name,OnVal,OnRef):
3260	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3261	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3262	lgmixRef.thisown = False
3263	lgmixRef.SetValue(UseList[item][name][2][2])
3264	Indx[lgmixRef.GetId()] = [item,name]
3265	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3266	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3267	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3268	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3269	Indx[lgmixVal.GetId()] = [item,name]
3270	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3271	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3272	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3273	return lgmixSizer
3274
3275	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3276	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3277	sizeRef = wx.CheckBox(DData,-1,label=name)
3278	sizeRef.thisown = False
3279	sizeRef.SetValue(UseList[item][parm][2][0])
3280	Indx[sizeRef.GetId()] = [item,0]
3281	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3282	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3283	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3284	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3285	Indx[sizeVal.GetId()] = [item,0]
3286	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3287	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3288	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3289	return isoSizer
3290
3291	def UniSizer(parm,OnAxis):
3292	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3293	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3294	h,k,l = UseList[item][parm][3]
3295	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3296	Indx[Axis.GetId()] = item
3297	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3298	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3299	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3300	return uniSizer
3301
3302	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3303	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3304	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3305	UseList[item][parm][1],UseList[item][parm][2],range(2))
3306	for Pa,val,ref,id in parms:
3307	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3308	sizeRef.thisown = False
3309	sizeRef.SetValue(ref)
3310	Indx[sizeRef.GetId()] = [item,id]
3311	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3312	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3313	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3314	Indx[sizeVal.GetId()] = [item,id]
3315	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3316	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3317	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3318	dataSizer.Add((5,0),0)
3319	return dataSizer
3320
3321	def EllSizeDataSizer():
3322	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3323	UseList[item]['Size'][5],range(6))
3324	dataSizer = wx.FlexGridSizer(1,6,5,5)
3325	for Pa,val,ref,id in parms:
3326	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3327	sizeRef.thisown = False
3328	sizeRef.SetValue(ref)
3329	Indx[sizeRef.GetId()] = [item,id]
3330	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3331	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3332	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3333	Indx[sizeVal.GetId()] = [item,id]
3334	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3335	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3336	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3337	return dataSizer
3338
3339	def GenStrainDataSizer():
3340	Snames = G2spc.MustrainNames(SGData)
3341	numb = len(Snames)
3342	if len(UseList[item]['Mustrain'][4]) < numb:
3343	UseList[item]['Mustrain'][4] = numb*[0.0,]
3344	UseList[item]['Mustrain'][5] = numb*[False,]
3345	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3346	dataSizer = wx.FlexGridSizer(1,6,5,5)
3347	for Pa,val,ref,id in parms:
3348	strainRef = wx.CheckBox(DData,-1,label=Pa)
3349	strainRef.thisown = False
3350	strainRef.SetValue(ref)
3351	Indx[strainRef.GetId()] = [item,id]
3352	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3353	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3354	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3355	Indx[strainVal.GetId()] = [item,id]
3356	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3357	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3358	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3359	return dataSizer
3360
3361	def HstrainSizer():
3362	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3363	Hsnames = G2spc.HStrainNames(SGData)
3364	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3365	for Pa,val,ref,id in parms:
3366	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3367	hstrainRef.thisown = False
3368	hstrainRef.SetValue(ref)
3369	Indx[hstrainRef.GetId()] = [item,id]
3370	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3371	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3372	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3373	Indx[hstrainVal.GetId()] = [item,id]
3374	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3375	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3376	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3377	return hstrainSizer
3378
3379	def PoTopSizer(POData):
3380	poSizer = wx.FlexGridSizer(1,6,5,5)
3381	choice = ['March-Dollase','Spherical harmonics']
3382	POtype = choice[['MD','SH'].index(POData[0])]
3383	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3384	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3385	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3386	Indx[POType.GetId()] = item
3387	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3388	poSizer.Add(POType)
3389	if POData[0] == 'SH':
3390	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3391	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3392	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3393	Indx[poOrder.GetId()] = item
3394	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3395	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3396	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3397	poRef.SetValue(POData[2])
3398	Indx[poRef.GetId()] = item
3399	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3400	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3401	return poSizer
3402
3403	def MDDataSizer(POData):
3404	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3405	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3406	poRef.SetValue(POData[2])
3407	Indx[poRef.GetId()] = item
3408	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3409	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3410	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3411	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3412	Indx[poVal.GetId()] = item
3413	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3414	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3415	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3416	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3417	h,k,l =POData[3]
3418	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3419	Indx[poAxis.GetId()] = item
3420	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3421	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3422	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3423	return poSizer
3424
3425	def SHDataSizer(POData):
3426	textJ = G2lat.textureIndex(POData[5])
3427	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3428	mainSizer.Add((0,5),0)
3429	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3430	ODFIndx = {}
3431	ODFkeys = POData[5].keys()
3432	ODFkeys.sort()
3433	for odf in ODFkeys:
3434	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3435	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3436	ODFIndx[ODFval.GetId()] = odf
3437	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3438	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3439	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3440	return ODFSizer
3441
3442	def ExtSizer():
3443	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3444	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3445	extRef.SetValue(UseList[item]['Extinction'][1])
3446	Indx[extRef.GetId()] = item
3447	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3448	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3449	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3450	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3451	Indx[extVal.GetId()] = item
3452	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3453	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3454	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3455	return extSizer
3456
3457	def SCExtSizer():
3458	extSizer = wx.BoxSizer(wx.VERTICAL)
3459	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3460	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3461	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3462	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3463	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3464	Indx[typeTxt.GetId()] = [item,1]
3465	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3466	typeSizer.Add(typeTxt)
3467	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3468	Choices=['Lorentzian','Gaussian']
3469	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3470	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3471	Indx[approxTxT.GetId()] = [item,0]
3472	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3473	typeSizer.Add(approxTxT)
3474	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3475	extSizer.Add((0,5),)
3476	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3477	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3478	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3479	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3480	Indx[tbarVal.GetId()] = item
3481	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3482	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3483	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3484	if 'Primary' in UseList[item]['Extinction'][1]:
3485	Ekey = ['Ep',]
3486	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3487	Ekey = ['Es',]
3488	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3489	Ekey = ['Eg',]
3490	else:
3491	Ekey = ['Eg','Es']
3492	for ekey in Ekey:
3493	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3494	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3495	Indx[Eref.GetId()] = [item,ekey]
3496	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3497	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3498	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3499	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3500	Indx[Eval.GetId()] = [item,ekey]
3501	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3502	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3503	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3504
3505	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3506	return extSizer
3507
3508	if DData.GetSizer():
3509	DData.GetSizer().Clear(True)
3510	mainSizer = wx.BoxSizer(wx.VERTICAL)
3511	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3512	if PWDR:
3513	mainSizer.Add(PlotSizer())
3514
3515	for item in keyList:
3516	histData = UseList[item]
3517	if 'Use' not in UseList[item]: #patch
3518	UseList[item]['Use'] = True
3519	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3520	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3521	showData.SetValue(UseList[item]['Show'])
3522	Indx[showData.GetId()] = item
3523	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3524	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3525	useData = wx.CheckBox(DData,-1,label='Use?')
3526	Indx[useData.GetId()] = item
3527	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3528	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3529	useData.SetValue(UseList[item]['Use'])
3530	copyData = wx.Button(DData,-1,label=' Copy?')
3531	Indx[copyData.GetId()] = item
3532	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3533	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3534	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3535	Indx[copyFlags.GetId()] = item
3536	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3537	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3538	mainSizer.Add((5,5),0)
3539	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3540	mainSizer.Add((0,5),0)
3541
3542	if UseList[item]['Show']:
3543	mainSizer.Add(ScaleSizer())
3544	mainSizer.Add((0,5),0)
3545
3546	if item[:4] == 'PWDR' and UseList[item]['Show']:
3547	if UseList[item]['Size'][0] == 'isotropic':
3548	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3549	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3550	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3551	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3552	mainSizer.Add(isoSizer)
3553	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3554	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3555	elif UseList[item]['Size'][0] == 'uniaxial':
3556	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3557	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3558	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3559	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3560	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3561	mainSizer.Add(uniSizer)
3562	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3563	elif UseList[item]['Size'][0] == 'ellipsoidal':
3564	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3565	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3566	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3567	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3568	mainSizer.Add(ellSizer)
3569	mainSizer.Add(EllSizeDataSizer())
3570	mainSizer.Add((0,5),0)
3571
3572	if UseList[item]['Mustrain'][0] == 'isotropic':
3573	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3574	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3575	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3576	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3577	mainSizer.Add(isoSizer)
3578	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3579	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3580	mainSizer.Add((0,5),0)
3581	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3582	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3583	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3584	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3585	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3586	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3587	mainSizer.Add(uniSizer)
3588	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3589	elif UseList[item]['Mustrain'][0] == 'generalized':
3590	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3591	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3592	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3593	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3594	mainSizer.Add(genSizer)
3595	mainSizer.Add(GenStrainDataSizer())
3596	mainSizer.Add((0,5),0)
3597
3598	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3599	mainSizer.Add(HstrainSizer())
3600
3601	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3602	poSizer = wx.BoxSizer(wx.VERTICAL)
3603	POData = UseList[item]['Pref.Ori.']
3604	poSizer.Add(PoTopSizer(POData))
3605	if POData[0] == 'MD':
3606	poSizer.Add(MDDataSizer(POData))
3607	else: #'SH'
3608	if POData[4]: #SH order > 0
3609	poSizer.Add(SHDataSizer(POData))
3610
3611	mainSizer.Add(poSizer)
3612	mainSizer.Add((0,5),0)
3613	#Extinction 'Extinction':[0.0,False]
3614	mainSizer.Add(ExtSizer())
3615	mainSizer.Add((0,5),0)
3616	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3617	mainSizer.Add((0,5),0)
3618	mainSizer.Add(SCExtSizer())
3619	mainSizer.Add((0,5),0)
3620	pass
3621	mainSizer.Add((5,5),0)
3622
3623	DData.SetSizer(mainSizer,True)
3624	mainSizer.FitInside(G2frame.dataFrame)
3625	Size = mainSizer.GetMinSize()
3626	Size[0] += 40
3627	Size[1] = max(Size[1],290) + 35
3628	DData.SetSize(Size)
3629	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3630	Size[1] = min(Size[1],450)
3631	G2frame.dataFrame.setSizePosLeft(Size)
3632
3633	def OnHklfAdd(event):
3634	UseList = data['Histograms']
3635	keyList = UseList.keys()
3636	TextList = []
3637	if G2frame.PatternTree.GetCount():
3638	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3639	while item:
3640	name = G2frame.PatternTree.GetItemText(item)
3641	if name not in keyList and 'HKLF' in name:
3642	TextList.append(name)
3643	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3644	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3645	try:
3646	if dlg.ShowModal() == wx.ID_OK:
3647	result = dlg.GetSelections()
3648	for i in result:
3649	histoName = TextList[i]
3650	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3651	'Extinction':['Lorentzian','Secondary Type I',
3652	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3653	data['Histograms'] = UseList
3654	wx.BeginBusyCursor()
3655	UpdateHKLFdata(histoName)
3656	wx.EndBusyCursor()
3657	wx.CallAfter(UpdateDData)
3658	finally:
3659	dlg.Destroy()
3660
3661	def UpdateHKLFdata(histoName):
3662	generalData = data['General']
3663	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3664	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3665	SGData = generalData['SGData']
3666	Cell = generalData['Cell'][1:7]
3667	G,g = G2lat.cell2Gmat(Cell)
3668	for ref in reflData:
3669	H = ref[:3]
3670	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3671	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3672	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3673
3674	def OnPwdrAdd(event):
3675	generalData = data['General']
3676	SGData = generalData['SGData']
3677	UseList = data['Histograms']
3678	newList = []
3679	NShkl = len(G2spc.MustrainNames(SGData))
3680	NDij = len(G2spc.HStrainNames(SGData))
3681	keyList = UseList.keys()
3682	TextList = ['All PWDR']
3683	if G2frame.PatternTree.GetCount():
3684	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3685	while item:
3686	name = G2frame.PatternTree.GetItemText(item)
3687	if name not in keyList and 'PWDR' in name:
3688	TextList.append(name)
3689	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3690	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3691	try:
3692	if dlg.ShowModal() == wx.ID_OK:
3693	result = dlg.GetSelections()
3694	for i in result: newList.append(TextList[i])
3695	if 'All PWDR' in newList:
3696	newList = TextList[1:]
3697	for histoName in newList:
3698	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3699	UseList[histoName] = {'Histogram':histoName,'Show':False,
3700	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3701	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3702	[4.,4.,4.,0.,0.,0.],6*[False,]],
3703	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3704	NShkl[0.01,],NShkl[False,]],
3705	'HStrain':[NDij[0.0,],NDij[False,]],
3706	'Extinction':[0.0,False]}
3707	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3708	refList[generalData['Name']] = []
3709	data['Histograms'] = UseList
3710	wx.CallAfter(UpdateDData)
3711	finally:
3712	dlg.Destroy()
3713
3714	def OnDataDelete(event):
3715	UseList = data['Histograms']
3716	keyList = ['All',]+UseList.keys()
3717	keyList.sort()
3718	DelList = []
3719	if UseList:
3720	DelList = []
3721	dlg = wx.MultiChoiceDialog(G2frame,
3722	'Which histogram to delete from this phase?', 'Delete histogram',
3723	keyList, wx.CHOICEDLG_STYLE)
3724	try:
3725	if dlg.ShowModal() == wx.ID_OK:
3726	result = dlg.GetSelections()
3727	for i in result:
3728	DelList.append(keyList[i])
3729	if 'All' in DelList:
3730	DelList = keyList[1:]
3731	for i in DelList:
3732	del UseList[i]
3733	wx.CallAfter(UpdateDData)
3734	finally:
3735	dlg.Destroy()
3736
3737	################################################################################
3738	##### Pawley routines
3739	################################################################################
3740
3741	def FillPawleyReflectionsGrid():
3742	G2frame.dataFrame.SetStatusText('')
3743
3744	def KeyEditPawleyGrid(event):
3745	colList = G2frame.PawleyRefl.GetSelectedCols()
3746	PawleyPeaks = data['Pawley ref']
3747	if event.GetKeyCode() == wx.WXK_RETURN:
3748	event.Skip(True)
3749	elif event.GetKeyCode() == wx.WXK_CONTROL:
3750	event.Skip(True)
3751	elif event.GetKeyCode() == wx.WXK_SHIFT:
3752	event.Skip(True)
3753	elif colList:
3754	G2frame.PawleyRefl.ClearSelection()
3755	key = event.GetKeyCode()
3756	for col in colList:
3757	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3758	if key == 89: #'Y'
3759	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3760	elif key == 78: #'N'
3761	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3762	FillPawleyReflectionsGrid()
3763
3764	if 'Pawley ref' in data:
3765	PawleyPeaks = data['Pawley ref']
3766	rowLabels = []
3767	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3768	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3769	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3770	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3771	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3772	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3773	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3774	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3775	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3776	if c in [5,6]:
3777	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3778	else:
3779	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3780	G2frame.PawleyRefl.SetMargins(0,0)
3781	G2frame.PawleyRefl.AutoSizeColumns(False)
3782	G2frame.dataFrame.setSizePosLeft([500,300])
3783
3784	def OnPawleyLoad(event):
3785	generalData = data['General']
3786	dmin = generalData['Pawley dmin']
3787	cell = generalData['Cell'][1:7]
3788	A = G2lat.cell2A(cell)
3789	SGData = generalData['SGData']
3790	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3791	PawleyPeaks = []
3792	wx.BeginBusyCursor()
3793	try:
3794	for h,k,l,d in HKLd:
3795	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3796	if not ext:
3797	mul *= 2 #for powder multiplicity
3798	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3799	finally:
3800	wx.EndBusyCursor()
3801	data['Pawley ref'] = PawleyPeaks
3802	FillPawleyReflectionsGrid()
3803
3804	def OnPawleyEstimate(event):
3805	try:
3806	Refs = data['Pawley ref']
3807	Histograms = data['Histograms']
3808	except KeyError:
3809	print '** Error - no histograms defined for this phase **'
3810	return
3811	HistoNames = Histograms.keys()
3812	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3813	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3814	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3815	Inst = dict(zip(Inst[3],Inst[1]))
3816	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3817	if 'Lam' in Inst:
3818	wave = Inst['Lam']
3819	else:
3820	wave = Inst['Lam1']
3821	posCorr = Inst['Zero']
3822	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3823
3824	for ref in Refs:
3825	pos = 2.0asind(wave/(2.0ref[4]))
3826	if 'Bragg' in Sample['Type']:
3827	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3828	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3829	else: #Debye-Scherrer - simple but maybe not right
3830	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3831	indx = np.searchsorted(xdata[0],pos)
3832	try:
3833	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3834	dx = xdata[0][indx+1]-xdata[0][indx]
3835	ref[6] = FWHM*xdata[1][indx]/dx
3836	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3837	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
3838	ref[6] /= (Lorenzpolaref[3])
3839	except IndexError:
3840	pass
3841	FillPawleyReflectionsGrid()
3842
3843	def OnPawleyUpdate(event):
3844	try:
3845	Refs = data['Pawley ref']
3846	Histograms = data['Histograms']
3847	except KeyError:
3848	print '** Error - no histograms defined for this phase **'
3849	return
3850	HistoNames = Histograms.keys()
3851	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3852	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
3853	for iref,ref in enumerate(Refs):
3854	try:
3855	ref[6] = abs(refData[iref][9])
3856	ref[7] = 1.0
3857	except IndexError:
3858	pass
3859	FillPawleyReflectionsGrid()
3860
3861	def OnPawleyDelete(event):
3862	dlg = wx.MessageDialog(G2frame,'Do you really want to delete Pawley reflections?','Delete',
3863	wx.YES_NO \| wx.ICON_QUESTION)
3864	try:
3865	result = dlg.ShowModal()
3866	finally:
3867	dlg.Destroy()
3868	if result == wx.ID_YES:
3869	data['Pawley ref'] = []
3870	FillPawleyReflectionsGrid()
3871
3872	################################################################################
3873	##### Fourier routines
3874	################################################################################
3875
3876	def FillMapPeaksGrid():
3877
3878	def RowSelect(event):
3879	r,c = event.GetRow(),event.GetCol()
3880	if r < 0 and c < 0:
3881	if MapPeaks.IsSelection():
3882	MapPeaks.ClearSelection()
3883	else:
3884	for row in range(MapPeaks.GetNumberRows()):
3885	MapPeaks.SelectRow(row,True)
3886
3887	elif c < 0: #only row clicks
3888	if event.ControlDown():
3889	if r in MapPeaks.GetSelectedRows():
3890	MapPeaks.DeselectRow(r)
3891	else:
3892	MapPeaks.SelectRow(r,True)
3893	elif event.ShiftDown():
3894	for row in range(r+1):
3895	MapPeaks.SelectRow(row,True)
3896	else:
3897	MapPeaks.ClearSelection()
3898	MapPeaks.SelectRow(r,True)
3899	elif r < 0: #a column pick
3900	mapPeaks = data['Map Peaks']
3901	c = event.GetCol()
3902	if colLabels[c] == 'mag':
3903	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
3904	elif colLabels[c] == 'dzero':
3905	mapPeaks = G2mth.sortArray(mapPeaks,4)
3906	else:
3907	return
3908	data['Map Peaks'] = mapPeaks
3909	wx.CallAfter(FillMapPeaksGrid)
3910	G2plt.PlotStructure(G2frame,data)
3911
3912	G2frame.dataFrame.setSizePosLeft([450,300])
3913	G2frame.dataFrame.SetStatusText('')
3914	if 'Map Peaks' in data:
3915	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
3916	mapPeaks = data['Map Peaks']
3917	rowLabels = []
3918	for i in range(len(mapPeaks)): rowLabels.append(str(i))
3919	colLabels = ['mag','x','y','z','dzero']
3920	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
3921	MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3922	MapPeaks.SetTable(MapPeaksTable, True)
3923	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
3924	for r in range(MapPeaks.GetNumberRows()):
3925	for c in range(MapPeaks.GetNumberCols()):
3926	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3927	MapPeaks.SetMargins(0,0)
3928	MapPeaks.AutoSizeColumns(False)
3929
3930	def OnPeaksMove(event):
3931	if 'Map Peaks' in data:
3932	mapPeaks = data['Map Peaks']
3933	Ind = MapPeaks.GetSelectedRows()
3934	for ind in Ind:
3935	x,y,z,d = mapPeaks[ind][1:]
3936	AtomAdd(x,y,z,'C')
3937
3938	def OnPeaksClear(event):
3939	data['Map Peaks'] = []
3940	FillMapPeaksGrid()
3941	G2plt.PlotStructure(G2frame,data)
3942
3943	def OnPeaksDelete(event):
3944	if 'Map Peaks' in data:
3945	mapPeaks = data['Map Peaks']
3946	Ind = MapPeaks.GetSelectedRows()
3947	Ind.sort()
3948	Ind.reverse()
3949	for ind in Ind:
3950	mapPeaks = np.delete(mapPeaks,ind,0)
3951	data['Map Peaks'] = mapPeaks
3952	FillMapPeaksGrid()
3953	G2plt.PlotStructure(G2frame,data)
3954
3955	def OnPeaksUnique(event):
3956	if 'Map Peaks' in data:
3957	mapPeaks = data['Map Peaks']
3958	Ind = MapPeaks.GetSelectedRows()
3959	if Ind:
3960	Ind = G2mth.PeaksUnique(data,Ind)
3961	for r in range(MapPeaks.GetNumberRows()):
3962	if r in Ind:
3963	MapPeaks.SelectRow(r,addToSelected=True)
3964	else:
3965	MapPeaks.DeselectRow(r)
3966	G2plt.PlotStructure(G2frame,data)
3967
3968	def OnPeaksDA(event):
3969	#distance, angle
3970	indx = MapPeaks.GetSelectedRows()
3971	if len(indx) not in [2,3]:
3972	print '**** ERROR - wrong number of atoms for distance or angle calculation'
3973	return
3974	generalData = data['General']
3975	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
3976	mapPeaks = data['Map Peaks']
3977	xyz = []
3978	for i in indx:
3979	xyz.append(mapPeaks[i][1:4])
3980	if len(indx) == 2:
3981	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
3982	else:
3983	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
3984
3985
3986	def OnFourierMaps(event):
3987	generalData = data['General']
3988	mapData = generalData['Map']
3989	reflName = mapData['RefList']
3990	phaseName = generalData['Name']
3991	if 'PWDR' in reflName:
3992	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3993	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
3994	reflData = reflSets[phaseName]
3995	elif 'HKLF' in reflName:
3996	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3997	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3998	mapData.update(G2mth.FourierMap(data,reflData))
3999	mapData['Flip'] = False
4000	mapSig = np.std(mapData['rho'])
4001	if not data['Drawing']: #if new drawing - no drawing data!
4002	SetupDrawingData()
4003	data['Drawing']['contourLevel'] = 1.
4004	data['Drawing']['mapSize'] = 10.
4005	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4006	UpdateDrawAtoms()
4007	G2plt.PlotStructure(G2frame,data)
4008
4009	def OnFourClear(event):
4010	generalData = data['General']
4011	generalData['Map'] = mapDefault
4012	G2plt.PlotStructure(G2frame,data)
4013
4014	def printRho(SGLaue,rho,rhoMax):
4015	# map printing for testing purposes
4016	dim = len(rho.shape)
4017	if dim == 2:
4018	ix,jy = rho.shape
4019	for j in range(jy):
4020	line = ''
4021	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4022	line += (jy-j)*' '
4023	for i in range(ix):
4024	r = int(100*rho[i,j]/rhoMax)
4025	line += '%4d'%(r)
4026	print line+'\n'
4027	else:
4028	ix,jy,kz = rho.shape
4029	for k in range(kz):
4030	print 'k = ',k
4031	for j in range(jy):
4032	line = ''
4033	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4034	line += (jy-j)*' '
4035	for i in range(ix):
4036	r = int(100*rho[i,j,k]/rhoMax)
4037	line += '%4d'%(r)
4038	print line+'\n'
4039	## keep this
4040
4041	def OnSearchMaps(event):
4042
4043	# def FindBondsPeaks(peaks): #uses numpy & masks - very fast even for proteins!
4044	# import numpy.ma as ma
4045	# Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4046	# for peak in peaks:
4047	# peak[-1] = []
4048	# Indx = range(len(peaks))
4049	# Peaks = []
4050	# Radii = []
4051	# for peak in peaks:
4052	# Peaks.append(np.array(peak[1:4]))
4053	# Radii.append(1.0)
4054	# Atoms = np.array(Atoms)
4055	# Radii = np.array(Radii)
4056	# IAR = zip(Indx,Atoms,Radii)
4057	# for atomA in IAR:
4058	# Dx = Atoms-atomA[1]
4059	# dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of G2frame & disorder "bonds" < 0.5A
4060	# sumR = atomA[3]+Radii
4061	# IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
4062	# i = atomA[0]
4063	# for j in IndB[0]:
4064	# if Styles[i] == 'polyhedra':
4065	# atomData[i][-2].append(np.inner(Amat,Dx[j]))
4066	# elif Styles[j] != 'polyhedra' and j > i:
4067	# atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
4068	# atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
4069
4070	peaks = []
4071	mags = []
4072	print ' Begin fourier map search - can take some time'
4073	time0 = time.time()
4074	generalData = data['General']
4075	mapData = generalData['Map']
4076	if len(mapData['rho']):
4077	pgbar = wx.ProgressDialog('Map search','No. Peaks found =',501.0,
4078	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
4079	screenSize = wx.ClientDisplayRect()
4080	Size = pgbar.GetSize()
4081	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
4082	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
4083	pgbar.SetSize(Size)
4084	try:
4085	peaks,mags,dzeros = G2mth.SearchMap(data,keepDup=True,Pgbar=pgbar)
4086	finally:
4087	pgbar.Destroy()
4088	sortIdx = np.argsort(mags.flatten())
4089	if len(peaks):
4090	data['Map Peaks'] = np.concatenate((mags,peaks,dzeros),axis=1)
4091	print ' Map search finished, time = %.2fs'%(time.time()-time0)
4092	Page = G2frame.dataDisplay.FindPage('Map peaks')
4093	G2frame.dataDisplay.ChangeSelection(Page)
4094	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.MapPeaksMenu)
4095	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
4096	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDA, id=G2gd.wxID_PEAKSDA)
4097	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
4098	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)
4099	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2gd.wxID_PEAKSCLEAR)
4100	UpdateDrawAtoms()
4101	FillMapPeaksGrid()
4102	else:
4103	print 'No map available'
4104
4105	def OnChargeFlip(event):
4106	generalData = data['General']
4107	mapData = generalData['Map']
4108	flipData = generalData['Flip']
4109	reflName = flipData['RefList']
4110	phaseName = generalData['Name']
4111	if 'PWDR' in reflName:
4112	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4113	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4114	reflData = reflSets[phaseName]
4115	elif 'HKLF' in reflName:
4116	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4117	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4118	else:
4119	print '**** ERROR - No data defined for charge flipping'
4120	return
4121	pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0,
4122	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
4123	screenSize = wx.ClientDisplayRect()
4124	Size = pgbar.GetSize()
4125	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
4126	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
4127	pgbar.SetSize(Size)
4128	try:
4129	mapData.update(G2mth.ChargeFlip(data,reflData,pgbar))
4130	finally:
4131	pgbar.Destroy()
4132	mapData['Flip'] = True
4133	mapSig = np.std(mapData['rho'])
4134	if not data['Drawing']: #if new drawing - no drawing data!
4135	SetupDrawingData()
4136	data['Drawing']['contourLevel'] = 1.
4137	data['Drawing']['mapSize'] = 10.
4138	print ' Charge flip map computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4139	if mapData['Rcf'] < 99.:
4140	OnSearchMaps(event) #does a plot structure at end
4141	else:
4142	print 'Bad charge flip map - no peak search done'
4143
4144	def OnTextureRefine(event):
4145	print 'refine texture?'
4146	event.Skip()
4147
4148	def OnTextureClear(event):
4149	print 'clear texture?'
4150	event.Skip()
4151
4152	def OnPageChanged(event):
4153	page = event.GetSelection()
4154	text = G2frame.dataDisplay.GetPageText(page)
4155	if text == 'Atoms':
4156	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.AtomsMenu)
4157	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
4158	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD)
4159	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
4160	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT)
4161	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
4162	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
4163	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
4164	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
4165	G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS)
4166	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAngle, id=G2gd.wxID_ATOMSDISAGL)
4167	FillAtomsGrid()
4168	elif text == 'General':
4169	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataGeneral)
4170	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC)
4171	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSearchMaps, id=G2gd.wxID_FOURSEARCH)
4172	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChargeFlip, id=G2gd.wxID_CHARGEFLIP)
4173	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourClear, id=G2gd.wxID_FOURCLEAR)
4174	UpdateGeneral()
4175	elif text == 'Data':
4176	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataMenu)