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source: trunk/GSASIIphsGUI.py @ 738

Last change on this file since 738 was 738, checked in by vondreele, 11 years ago
put wx.BusyCursor? in various places
Property svn:keywords set to `Date Author Revision URL Id`
File size: 203.7 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-08-26 17:54:17 +0000 (Sun, 26 Aug 2012) $
5	# $Author: vondreele $
6	# $Revision: 738 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 738 2012-08-26 17:54:17Z 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: 738 $")
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	wx.BeginBusyCursor()
2078	try:
2079	for ind in indx:
2080	atomA = atomData[ind]
2081	xyzA = np.array(atomA[cx:cx+3])
2082	indA = atomTypes.index(atomA[ct])
2083	for atomB in atomData[:numAtoms]:
2084	indB = atomTypes.index(atomB[ct])
2085	sumR = radii[indA]+radii[indB]
2086	xyzB = np.array(atomB[cx:cx+3])
2087	for xyz in cellArray+xyzB:
2088	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2089	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2090	if noDuplicate(xyz,atomData):
2091	oprB = atomB[cx+3]
2092	C = xyz-xyzB
2093	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2094	newAtom = atomB[:]
2095	newAtom[cx:cx+3] = xyz
2096	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2097	atomData.append(newAtom)
2098	finally:
2099	wx.EndBusyCursor()
2100	data['Drawing']['Atoms'] = atomData
2101	UpdateDrawAtoms()
2102	drawAtoms.ClearSelection()
2103	G2plt.PlotStructure(G2frame,data)
2104
2105	def FillUnitCell(event):
2106	indx = drawAtoms.GetSelectedRows()
2107	indx.sort()
2108	if indx:
2109	atomData = data['Drawing']['Atoms']
2110	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2111	cx = colLabels.index('x')
2112	cuia = colLabels.index('I/A')
2113	cuij = cuia+2
2114	generalData = data['General']
2115	SGData = generalData['SGData']
2116	wx.BeginBusyCursor()
2117	try:
2118	for ind in indx:
2119	atom = atomData[ind]
2120	XYZ = np.array(atom[cx:cx+3])
2121	if atom[cuia] == 'A':
2122	Uij = atom[cuij:cuij+6]
2123	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2124	for item in result:
2125	atom = copy.copy(atomData[ind])
2126	atom[cx:cx+3] = item[0]
2127	atom[cx+3] = str(item[2])+'+' \
2128	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2129	atom[cuij:cuij+6] = item[1]
2130	Opp = G2spc.Opposite(item[0])
2131	for xyz in Opp:
2132	if noDuplicate(xyz,atomData):
2133	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2134	cell = '1'+'+'+ \
2135	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2136	atom[cx:cx+3] = xyz
2137	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2138	atomData.append(atom[:])
2139	else:
2140	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2141	for item in result:
2142	atom = copy.copy(atomData[ind])
2143	atom[cx:cx+3] = item[0]
2144	atom[cx+3] = str(item[1])+'+' \
2145	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2146	Opp = G2spc.Opposite(item[0])
2147	for xyz in Opp:
2148	if noDuplicate(xyz,atomData):
2149	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2150	cell = '1'+'+'+ \
2151	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2152	atom[cx:cx+3] = xyz
2153	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2154	atomData.append(atom[:])
2155	data['Drawing']['Atoms'] = atomData
2156	finally:
2157	wx.EndBusyCursor()
2158	UpdateDrawAtoms()
2159	drawAtoms.ClearSelection()
2160	G2plt.PlotStructure(G2frame,data)
2161
2162	def FindBondsToo(): #works but slow for large structures - keep as reference
2163	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2164	atomData = data['Drawing']['Atoms']
2165	generalData = data['General']
2166	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2167	radii = generalData['BondRadii']
2168	atomTypes = generalData['AtomTypes']
2169	try:
2170	indH = atomTypes.index('H')
2171	radii[indH] = 0.5
2172	except:
2173	pass
2174	for atom in atomData:
2175	atom[-1] = []
2176	Atoms = []
2177	for i,atom in enumerate(atomData):
2178	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2179	for atomA in Atoms:
2180	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2181	for atomB in Atoms:
2182	Dx = atomB[1]-atomA[1]
2183	DX = np.inner(Amat,Dx)
2184	dist = np.sqrt(np.sum(DX**2))
2185	sumR = atomA[3]+atomB[3]
2186	if 0.5 < dist <= 0.85*sumR:
2187	i = atomA[0]
2188	if atomA[2] == 'polyhedra':
2189	atomData[i][-1].append(DX)
2190	elif atomB[1] != 'polyhedra':
2191	j = atomB[0]
2192	atomData[i][-1].append(Dx*atomA[3]/sumR)
2193	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2194
2195	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2196	import numpy.ma as ma
2197	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2198	hydro = data['Drawing']['showHydrogen']
2199	atomData = data['Drawing']['Atoms']
2200	generalData = data['General']
2201	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2202	radii = generalData['BondRadii']
2203	atomTypes = generalData['AtomTypes']
2204	try:
2205	indH = atomTypes.index('H')
2206	radii[indH] = 0.5
2207	except:
2208	pass
2209	for atom in atomData:
2210	atom[-2] = [] #clear out old bonds/polyhedra
2211	atom[-1] = []
2212	Indx = range(len(atomData))
2213	Atoms = []
2214	Styles = []
2215	Radii = []
2216	for atom in atomData:
2217	Atoms.append(np.array(atom[cx:cx+3]))
2218	Styles.append(atom[cs])
2219	try:
2220	if not hydro and atom[ct] == 'H':
2221	Radii.append(0.0)
2222	else:
2223	Radii.append(radii[atomTypes.index(atom[ct])])
2224	except ValueError: #changed atom type!
2225	Radii.append(0.20)
2226	Atoms = np.array(Atoms)
2227	Radii = np.array(Radii)
2228	IASR = zip(Indx,Atoms,Styles,Radii)
2229	for atomA in IASR:
2230	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2231	Dx = Atoms-atomA[1]
2232	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
2233	sumR = atomA[3]+Radii
2234	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2235	i = atomA[0]
2236	for j in IndB[0]:
2237	if Styles[i] == 'polyhedra':
2238	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2239	elif Styles[j] != 'polyhedra' and j > i:
2240	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2241	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2242	if Styles[i] == 'polyhedra':
2243	Bonds = atomData[i][-2]
2244	Faces = []
2245	if len(Bonds) > 2:
2246	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2247	for face in FaceGen:
2248	vol = nl.det(face)
2249	if abs(vol) > 1. or len(Bonds) == 3:
2250	if vol < 0.:
2251	face = [face[0],face[2],face[1]]
2252	face = np.array(face)
2253	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2254	norm = np.cross(face[1]-face[0],face[2]-face[0])
2255	norm /= np.sqrt(np.sum(norm**2))
2256	Faces.append([face,norm])
2257	atomData[i][-1] = Faces
2258
2259	def DrawAtomsDelete(event):
2260	indx = drawAtoms.GetSelectedRows()
2261	indx.sort()
2262	if indx:
2263	atomData = data['Drawing']['Atoms']
2264	indx.reverse()
2265	for ind in indx:
2266	del atomData[ind]
2267	UpdateDrawAtoms()
2268	drawAtoms.ClearSelection()
2269	G2plt.PlotStructure(G2frame,data)
2270	event.StopPropagation()
2271
2272	def OnReloadDrawAtoms(event):
2273	data['Drawing']['Atoms'] = []
2274	UpdateDrawAtoms()
2275	drawAtoms.ClearSelection()
2276	G2plt.PlotStructure(G2frame,data)
2277	event.StopPropagation()
2278
2279	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2280	indx = []
2281	for i,atom in enumerate(atomData):
2282	if Draw and atom[-3] in IDs:
2283	indx.append(i)
2284	elif atom[-1] in IDs:
2285	indx.append(i)
2286	return indx
2287
2288	def DrawAtomsDeleteByIDs(IDs):
2289	atomData = data['Drawing']['Atoms']
2290	indx = FindAtomIndexByIDs(atomData,IDs)
2291	indx.reverse()
2292	for ind in indx:
2293	del atomData[ind]
2294
2295	def ChangeDrawAtomsByIDs(colName,IDs,value):
2296	atomData = data['Drawing']['Atoms']
2297	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2298	if colName == 'Name':
2299	col = ct-1
2300	elif colName == 'Type':
2301	col = ct
2302	elif colName == 'I/A':
2303	col = cs
2304	indx = FindAtomIndexByIDs(atomData,IDs)
2305	for ind in indx:
2306	atomData[ind][col] = value
2307
2308	def OnDrawPlane(event):
2309	indx = drawAtoms.GetSelectedRows()
2310	if len(indx) < 4:
2311	print '**** ERROR - need 4+ atoms for plane calculation'
2312	return
2313	PlaneData = {}
2314	drawingData = data['Drawing']
2315	atomData = drawingData['Atoms']
2316	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2317	cx = colLabels.index('x')
2318	cn = colLabels.index('Name')
2319	xyz = []
2320	for i,atom in enumerate(atomData):
2321	if i in indx:
2322	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2323	generalData = data['General']
2324	PlaneData['Name'] = generalData['Name']
2325	PlaneData['Atoms'] = xyz
2326	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2327	G2str.BestPlane(PlaneData)
2328
2329	def OnDrawDAT(event):
2330	#distance, angle, torsion
2331	indx = drawAtoms.GetSelectedRows()
2332	if len(indx) not in [2,3,4]:
2333	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2334	return
2335	DATData = {}
2336	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2337	drawingData = data['Drawing']
2338	atomData = data['Atoms']
2339	atomDData = drawingData['Atoms']
2340	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2341	cx = colLabels.index('x')
2342	cn = colLabels.index('Name')
2343	cid = colLabels.index('I/A')+8
2344	xyz = []
2345	Oxyz = []
2346	DATData['Natoms'] = len(indx)
2347	for i in indx:
2348	atom = atomDData[i]
2349	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2350	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2351	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2352	DATData['Datoms'] = xyz
2353	DATData['Oatoms'] = Oxyz
2354	generalData = data['General']
2355	DATData['Name'] = generalData['Name']
2356	DATData['SGData'] = generalData['SGData']
2357	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2358	if 'pId' in data:
2359	DATData['pId'] = data['pId']
2360	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2361	G2str.DisAglTor(DATData)
2362
2363	################################################################################
2364	#### Draw Options page
2365	################################################################################
2366
2367	def UpdateDrawOptions():
2368	import copy
2369	import wx.lib.colourselect as wcs
2370	generalData = data['General']
2371	SetupDrawingData()
2372	drawingData = data['Drawing']
2373	if generalData['Type'] == 'nuclear':
2374	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2375	elif generalData['Type'] == 'macromolecular':
2376	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2377
2378	def SlopSizer():
2379
2380	def OnCameraPos(event):
2381	drawingData['cameraPos'] = cameraPos.GetValue()
2382	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2383	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2384	G2plt.PlotStructure(G2frame,data)
2385
2386	def OnZclip(event):
2387	drawingData['Zclip'] = Zclip.GetValue()
2388	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2389	G2plt.PlotStructure(G2frame,data)
2390
2391	def OnVdWScale(event):
2392	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2393	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2394	G2plt.PlotStructure(G2frame,data)
2395
2396	def OnEllipseProb(event):
2397	drawingData['ellipseProb'] = ellipseProb.GetValue()
2398	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2399	G2plt.PlotStructure(G2frame,data)
2400
2401	def OnBallScale(event):
2402	drawingData['ballScale'] = ballScale.GetValue()/100.
2403	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2404	G2plt.PlotStructure(G2frame,data)
2405
2406	def OnBondRadius(event):
2407	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2408	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2409	G2plt.PlotStructure(G2frame,data)
2410
2411	def OnContourLevel(event):
2412	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2413	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2414	G2plt.PlotStructure(G2frame,data)
2415
2416	def OnMapSize(event):
2417	drawingData['mapSize'] = mapSize.GetValue()/10.
2418	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2419	G2plt.PlotStructure(G2frame,data)
2420
2421
2422	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2423	slideSizer = wx.FlexGridSizer(7,2)
2424	slideSizer.AddGrowableCol(1,1)
2425
2426	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2427	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2428	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2429	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2430	cameraPos.SetRange(10,500)
2431	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2432	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2433
2434	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2435	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2436	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2437	Zclip.SetRange(1,99)
2438	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2439	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2440
2441	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2442	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2443	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2444	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2445	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2446
2447	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2448	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2449	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2450	ellipseProb.SetRange(1,99)
2451	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2452	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2453
2454	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2455	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2456	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2457	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2458	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2459
2460	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2461	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2462	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2463	bondRadius.SetRange(1,25)
2464	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2465	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2466
2467	if generalData['Map']['rhoMax']:
2468	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2469	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2470	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2471	contourLevel.SetRange(1,100)
2472	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2473	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2474	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2475	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2476	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2477	mapSize.SetRange(1,100)
2478	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2479	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2480
2481	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2482	slopSizer.Add((10,5),0)
2483	slopSizer.SetMinSize(wx.Size(350,10))
2484	return slopSizer
2485
2486	def ShowSizer():
2487
2488	def OnBackColor(event):
2489	drawingData['backColor'] = event.GetValue()
2490	G2plt.PlotStructure(G2frame,data)
2491
2492	def OnShowABC(event):
2493	drawingData['showABC'] = showABC.GetValue()
2494	G2plt.PlotStructure(G2frame,data)
2495
2496	def OnShowUnitCell(event):
2497	drawingData['unitCellBox'] = unitCellBox.GetValue()
2498	G2plt.PlotStructure(G2frame,data)
2499
2500	def OnShowHyd(event):
2501	drawingData['showHydrogen'] = showHydrogen.GetValue()
2502	FindBondsDraw()
2503	G2plt.PlotStructure(G2frame,data)
2504
2505	showSizer = wx.BoxSizer(wx.VERTICAL)
2506	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2507	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2508	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2509	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2510	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2511
2512	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2513	VP = drawingData['viewPoint'][0]
2514	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]),
2515	style=wx.TE_READONLY,size=wx.Size(140,20),name='viewPoint')
2516	viewPoint.SetBackgroundColour(VERY_LIGHT_GREY)
2517	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2518	showSizer.Add(lineSizer)
2519	showSizer.Add((0,5),0)
2520
2521	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2522	showABC = wx.CheckBox(dataDisplay,-1,label=' Show test point?')
2523	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2524	showABC.SetValue(drawingData['showABC'])
2525	line2Sizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2526
2527	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2528	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2529	unitCellBox.SetValue(drawingData['unitCellBox'])
2530	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2531
2532	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2533	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2534	showHydrogen.SetValue(drawingData['showHydrogen'])
2535	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2536	showSizer.Add(line2Sizer)
2537	return showSizer
2538
2539	def RadSizer():
2540
2541	def OnSizeHatoms(event):
2542	try:
2543	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2544	except ValueError:
2545	value = 0.5
2546	drawingData['sizeH'] = value
2547	sizeH.SetValue("%.2f"%(value))
2548	G2plt.PlotStructure(G2frame,data)
2549
2550	def OnRadFactor(event):
2551	try:
2552	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2553	except ValueError:
2554	value = 0.85
2555	drawingData['radiusFactor'] = value
2556	radFactor.SetValue("%.2f"%(value))
2557	FindBondsDraw()
2558	G2plt.PlotStructure(G2frame,data)
2559
2560	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2561	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2562	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2563	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2564	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2565	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2566
2567	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2568	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2569	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2570	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2571	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2572	return radSizer
2573
2574	G2frame.dataFrame.SetStatusText('')
2575	drawOptions.DestroyChildren()
2576	dataDisplay = wx.Panel(drawOptions)
2577	mainSizer = wx.BoxSizer(wx.VERTICAL)
2578	mainSizer.Add((5,5),0)
2579	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2580	mainSizer.Add((5,5),0)
2581	mainSizer.Add(SlopSizer(),0)
2582	mainSizer.Add((5,5),0)
2583	mainSizer.Add(ShowSizer(),0,)
2584	mainSizer.Add((5,5),0)
2585	mainSizer.Add(RadSizer(),0,)
2586
2587	dataDisplay.SetSizer(mainSizer)
2588	Size = mainSizer.Fit(G2frame.dataFrame)
2589	Size[1] += 35 #compensate for status bar
2590	dataDisplay.SetSize(Size)
2591	G2frame.dataFrame.setSizePosLeft(Size)
2592
2593	################################################################################
2594	#### Texture routines
2595	################################################################################
2596
2597	def UpdateTexture():
2598	G2frame.dataFrame.SetStatusText('')
2599	generalData = data['General']
2600	SGData = generalData['SGData']
2601	try:
2602	textureData = generalData['SH Texture']
2603	except KeyError: #fix old files!
2604	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2605	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2606	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2607	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2608	if 'SHShow' not in textureData: #another fix
2609	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2610	try: #another fix!
2611	x = textureData['PlotType']
2612	except KeyError:
2613	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2614	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2615	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2616	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2617	G2frame.dataFrame.RefineTexture.Enable(True)
2618	shAngles = ['omega','chi','phi']
2619
2620	def SetSHCoef():
2621	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2622	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2623	SHCoeff = textureData['SH Coeff'][1]
2624	for cofName in SHCoeff:
2625	if cofName in cofNames:
2626	newSHCoef[cofName] = SHCoeff[cofName]
2627	return newSHCoef
2628
2629	def OnShOrder(event):
2630	Obj = event.GetEventObject()
2631	textureData['Order'] = int(Obj.GetValue())
2632	textureData['SH Coeff'][1] = SetSHCoef()
2633	wx.CallAfter(UpdateTexture)
2634	G2plt.PlotTexture(G2frame,data)
2635
2636	def OnShModel(event):
2637	Obj = event.GetEventObject()
2638	textureData['Model'] = Obj.GetValue()
2639	textureData['SH Coeff'][1] = SetSHCoef()
2640	wx.CallAfter(UpdateTexture)
2641	G2plt.PlotTexture(G2frame,data)
2642
2643	def OnSHRefine(event):
2644	Obj = event.GetEventObject()
2645	textureData['SH Coeff'][0] = Obj.GetValue()
2646
2647	def OnSHShow(event):
2648	Obj = event.GetEventObject()
2649	textureData['SHShow'] = Obj.GetValue()
2650	wx.CallAfter(UpdateTexture)
2651
2652	def OnProjSel(event):
2653	Obj = event.GetEventObject()
2654	G2frame.Projection = Obj.GetValue()
2655	G2plt.PlotTexture(G2frame,data)
2656
2657	def OnColorSel(event):
2658	Obj = event.GetEventObject()
2659	G2frame.ContourColor = Obj.GetValue()
2660	G2plt.PlotTexture(G2frame,data)
2661
2662	def OnAngRef(event):
2663	Obj = event.GetEventObject()
2664	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2665
2666	def OnAngValue(event):
2667	Obj = event.GetEventObject()
2668	try:
2669	value = float(Obj.GetValue())
2670	except ValueError:
2671	value = textureData[valIndx[Obj.GetId()]][1]
2672	Obj.SetValue('%8.2f'%(value))
2673	textureData[valIndx[Obj.GetId()]][1] = value
2674
2675	def OnODFValue(event):
2676	Obj = event.GetEventObject()
2677	try:
2678	value = float(Obj.GetValue())
2679	except ValueError:
2680	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2681	Obj.SetValue('%8.3f'%(value))
2682	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2683	G2plt.PlotTexture(G2frame,data)
2684
2685	def OnPfType(event):
2686	Obj = event.GetEventObject()
2687	textureData['PlotType'] = Obj.GetValue()
2688	wx.CallAfter(UpdateTexture)
2689	G2plt.PlotTexture(G2frame,data)
2690
2691	def OnPFValue(event):
2692	Obj = event.GetEventObject()
2693	Saxis = Obj.GetValue().split()
2694	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2695	try:
2696	hkl = [int(Saxis[i]) for i in range(3)]
2697	except (ValueError,IndexError):
2698	hkl = textureData['PFhkl']
2699	if not np.any(np.array(hkl)): #can't be all zeros!
2700	hkl = textureData['PFhkl']
2701	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2702	textureData['PFhkl'] = hkl
2703	else:
2704	try:
2705	xyz = [float(Saxis[i]) for i in range(3)]
2706	except (ValueError,IndexError):
2707	xyz = textureData['PFxyz']
2708	if not np.any(np.array(xyz)): #can't be all zeros!
2709	xyz = textureData['PFxyz']
2710	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2711	textureData['PFxyz'] = xyz
2712	G2plt.PlotTexture(G2frame,data)
2713
2714	if Texture.GetSizer():
2715	Texture.GetSizer().Clear(True)
2716	mainSizer = wx.BoxSizer(wx.VERTICAL)
2717	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2718	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2719	titleSizer.Add(wx.StaticText(Texture,-1,
2720	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2721	0,wx.ALIGN_CENTER_VERTICAL)
2722	mainSizer.Add(titleSizer,0)
2723	mainSizer.Add((0,5),0)
2724	shSizer = wx.FlexGridSizer(1,6,5,5)
2725	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2726	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2727	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2728	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2729	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2730	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2731	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2732	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2733	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2734	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2735	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2736	shRef.SetValue(textureData['SH Coeff'][0])
2737	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2738	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2739	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2740	shShow.SetValue(textureData['SHShow'])
2741	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2742	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2743	mainSizer.Add(shSizer,0,0)
2744	mainSizer.Add((0,5),0)
2745	PTSizer = wx.FlexGridSizer(2,4,5,5)
2746	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2747	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2748	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2749	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2750	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2751	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2752	if 'Axial' not in textureData['PlotType']:
2753	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2754	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2755	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2756	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2757	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2758	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2759	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2760	PH = textureData['PFhkl']
2761	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2762	else:
2763	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2764	PX = textureData['PFxyz']
2765	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2766	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2767	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2768	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2769	if 'Axial' not in textureData['PlotType']:
2770	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2771	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2772	choice.sort()
2773	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2774	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2775	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2776	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2777	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2778	mainSizer.Add((0,5),0)
2779	if textureData['SHShow']:
2780	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2781	mainSizer.Add((0,5),0)
2782	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2783	ODFIndx = {}
2784	ODFkeys = textureData['SH Coeff'][1].keys()
2785	ODFkeys.sort()
2786	for item in ODFkeys:
2787	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2788	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2789	ODFIndx[ODFval.GetId()] = item
2790	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2791	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2792	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2793	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2794	mainSizer.Add((0,5),0)
2795	mainSizer.Add((0,5),0)
2796	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2797	mainSizer.Add((0,5),0)
2798	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2799	angIndx = {}
2800	valIndx = {}
2801	for item in ['Sample omega','Sample chi','Sample phi']:
2802	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2803	angRef.SetValue(textureData[item][0])
2804	angIndx[angRef.GetId()] = item
2805	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2806	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2807	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2808	valIndx[angVal.GetId()] = item
2809	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2810	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2811	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2812	angSizer.Add((5,0),0)
2813	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2814	Texture.SetSizer(mainSizer,True)
2815	mainSizer.Fit(G2frame.dataFrame)
2816	Size = mainSizer.GetMinSize()
2817	Size[0] += 40
2818	Size[1] = max(Size[1],250) + 35
2819	Texture.SetSize(Size)
2820	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2821	Size[1] = min(Size[1],450)
2822	G2frame.dataFrame.setSizePosLeft(Size)
2823
2824	################################################################################
2825	##### DData routines
2826	################################################################################
2827
2828	def UpdateDData():
2829	G2frame.dataFrame.SetStatusText('')
2830	UseList = data['Histograms']
2831	if UseList:
2832	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2833	G2frame.Refine.Enable(True)
2834	else:
2835	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
2836	G2frame.Refine.Enable(False)
2837	generalData = data['General']
2838	SGData = generalData['SGData']
2839	keyList = UseList.keys()
2840	keyList.sort()
2841	PWDR = any(['PWDR' in item for item in keyList])
2842	Indx = {}
2843
2844	def PlotSizer():
2845
2846	def OnPlotSel(event):
2847	Obj = event.GetEventObject()
2848	generalData['Data plot type'] = Obj.GetStringSelection()
2849	wx.CallAfter(UpdateDData)
2850	G2plt.PlotSizeStrainPO(G2frame,data)
2851
2852	def OnPOhkl(event):
2853	Obj = event.GetEventObject()
2854	Saxis = Obj.GetValue().split()
2855	try:
2856	hkl = [int(Saxis[i]) for i in range(3)]
2857	except (ValueError,IndexError):
2858	hkl = generalData['POhkl']
2859	if not np.any(np.array(hkl)):
2860	hkl = generalData['POhkl']
2861	generalData['POhkl'] = hkl
2862	h,k,l = hkl
2863	Obj.SetValue('%3d %3d %3d'%(h,k,l))
2864	G2plt.PlotSizeStrainPO(G2frame,data)
2865
2866	plotSizer = wx.BoxSizer(wx.VERTICAL)
2867	choice = ['None','Mustrain','Size','Preferred orientation']
2868	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
2869	majorDimension=2,style=wx.RA_SPECIFY_COLS)
2870	plotSel.SetStringSelection(generalData['Data plot type'])
2871	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
2872	plotSizer.Add(plotSel)
2873	if generalData['Data plot type'] == 'Preferred orientation':
2874	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
2875	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
2876	h,k,l = generalData['POhkl']
2877	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
2878	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
2879	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
2880	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
2881	plotSizer.Add(POhklSizer)
2882	return plotSizer
2883
2884	def ScaleSizer():
2885
2886	def OnScaleRef(event):
2887	Obj = event.GetEventObject()
2888	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
2889
2890	def OnScaleVal(event):
2891	Obj = event.GetEventObject()
2892	try:
2893	scale = float(Obj.GetValue())
2894	if scale > 0:
2895	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
2896	except ValueError:
2897	pass
2898	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
2899
2900	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
2901	if 'PWDR' in item:
2902	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
2903	elif 'HKLF' in item:
2904	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
2905	scaleRef.SetValue(UseList[item]['Scale'][1])
2906	Indx[scaleRef.GetId()] = item
2907	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
2908	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
2909	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
2910	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
2911	Indx[scaleVal.GetId()] = item
2912	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
2913	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
2914	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
2915	return scaleSizer
2916
2917	def OnUseData(event):
2918	Obj = event.GetEventObject()
2919	hist = Indx[Obj.GetId()]
2920	UseList[hist]['Use'] = Obj.GetValue()
2921
2922	def OnShowData(event):
2923	Obj = event.GetEventObject()
2924	hist = Indx[Obj.GetId()]
2925	UseList[hist]['Show'] = Obj.GetValue()
2926	wx.CallAfter(UpdateDData)
2927	G2plt.PlotSizeStrainPO(G2frame,data)
2928
2929	def OnCopyData(event):
2930	#how about HKLF data? This is only for PWDR data
2931	Obj = event.GetEventObject()
2932	hist = Indx[Obj.GetId()]
2933	sourceDict = UseList[hist]
2934	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2935	copyDict = {}
2936	for name in copyNames:
2937	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
2938	keyList = ['All',]+UseList.keys()
2939	if UseList:
2940	copyList = []
2941	dlg = wx.MultiChoiceDialog(G2frame,
2942	'Copy parameters to which histograms?', 'Copy parameters',
2943	keyList, wx.CHOICEDLG_STYLE)
2944	try:
2945	if dlg.ShowModal() == wx.ID_OK:
2946	result = dlg.GetSelections()
2947	for i in result:
2948	copyList.append(keyList[i])
2949	if 'All' in copyList:
2950	copyList = keyList[1:]
2951	for item in copyList:
2952	UseList[item].update(copy.deepcopy(copyDict))
2953	wx.CallAfter(UpdateDData)
2954	finally:
2955	dlg.Destroy()
2956
2957	def OnCopyFlags(event):
2958	Obj = event.GetEventObject()
2959	hist = Indx[Obj.GetId()]
2960	sourceDict = UseList[hist]
2961	copyDict = {}
2962	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2963	for name in copyNames:
2964	if name in ['Scale','Extinction','HStrain']:
2965	copyDict[name] = sourceDict[name][1]
2966	elif name in ['Size','Mustrain']:
2967	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
2968	elif name == 'Pref.Ori.':
2969	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
2970	if sourceDict[name][0] == 'SH':
2971	SHterms = sourceDict[name][5]
2972	SHflags = {}
2973	for item in SHterms:
2974	SHflags[item] = SHterms[item][1]
2975	copyDict[name].append(SHflags)
2976	keyList = ['All',]+UseList.keys()
2977	if UseList:
2978	copyList = []
2979	dlg = wx.MultiChoiceDialog(G2frame,
2980	'Copy parameters to which histograms?', 'Copy parameters',
2981	keyList, wx.CHOICEDLG_STYLE)
2982	try:
2983	if dlg.ShowModal() == wx.ID_OK:
2984	result = dlg.GetSelections()
2985	for i in result:
2986	copyList.append(keyList[i])
2987	if 'All' in copyList:
2988	copyList = keyList[1:]
2989	for item in copyList:
2990	UseList[item]
2991	for name in copyNames:
2992	if name in ['Scale','Extinction','HStrain']:
2993	UseList[item][name][1] = copy.copy(copyDict[name])
2994	elif name in ['Size','Mustrain']:
2995	UseList[item][name][0] = copy.copy(copyDict[name][0])
2996	UseList[item][name][2] = copy.copy(copyDict[name][1])
2997	UseList[item][name][4] = copy.copy(copyDict[name][2])
2998	elif name == 'Pref.Ori.':
2999	UseList[item][name][0] = copy.copy(copyDict[name][0])
3000	UseList[item][name][2] = copy.copy(copyDict[name][1])
3001	if sourceDict[name][0] == 'SH':
3002	SHflags = copy.copy(copyDict[name][2])
3003	SHterms = copy.copy(sourceDict[name][5])
3004	for item in SHflags:
3005	SHterms[item][1] = copy.copy(SHflags[item])
3006	wx.CallAfter(UpdateDData)
3007	finally:
3008	dlg.Destroy()
3009
3010
3011	def OnLGmixRef(event):
3012	Obj = event.GetEventObject()
3013	hist,name = Indx[Obj.GetId()]
3014	UseList[hist][name][2][2] = Obj.GetValue()
3015
3016	def OnLGmixVal(event):
3017	Obj = event.GetEventObject()
3018	hist,name = Indx[Obj.GetId()]
3019	try:
3020	value = float(Obj.GetValue())
3021	if 0.1 <= value <= 1:
3022	UseList[hist][name][1][2] = value
3023	else:
3024	raise ValueError
3025	except ValueError:
3026	pass
3027	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3028
3029	def OnSizeType(event):
3030	Obj = event.GetEventObject()
3031	hist = Indx[Obj.GetId()]
3032	UseList[hist]['Size'][0] = Obj.GetValue()
3033	G2plt.PlotSizeStrainPO(G2frame,data)
3034	wx.CallAfter(UpdateDData)
3035
3036	def OnSizeRef(event):
3037	Obj = event.GetEventObject()
3038	hist,pid = Indx[Obj.GetId()]
3039	if UseList[hist]['Size'][0] == 'ellipsoidal':
3040	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3041	else:
3042	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3043
3044	def OnSizeVal(event):
3045	Obj = event.GetEventObject()
3046	hist,pid = Indx[Obj.GetId()]
3047	if UseList[hist]['Size'][0] == 'ellipsoidal':
3048	try:
3049	size = float(Obj.GetValue())
3050	if pid < 3 and size <= 0.001: #10A lower limit!
3051	raise ValueError
3052	UseList[hist]['Size'][4][pid] = size
3053	except ValueError:
3054	pass
3055	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3056	else:
3057	try:
3058	size = float(Obj.GetValue())
3059	if size <= 0.001: #10A lower limit!
3060	raise ValueError
3061	UseList[hist]['Size'][1][pid] = size
3062	except ValueError:
3063	pass
3064	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3065	G2plt.PlotSizeStrainPO(G2frame,data)
3066
3067	def OnSizeAxis(event):
3068	Obj = event.GetEventObject()
3069	hist = Indx[Obj.GetId()]
3070	Saxis = Obj.GetValue().split()
3071	try:
3072	hkl = [int(Saxis[i]) for i in range(3)]
3073	except (ValueError,IndexError):
3074	hkl = UseList[hist]['Size'][3]
3075	if not np.any(np.array(hkl)):
3076	hkl = UseList[hist]['Size'][3]
3077	UseList[hist]['Size'][3] = hkl
3078	h,k,l = hkl
3079	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3080
3081	def OnStrainType(event):
3082	Obj = event.GetEventObject()
3083	hist = Indx[Obj.GetId()]
3084	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3085	wx.CallAfter(UpdateDData)
3086	G2plt.PlotSizeStrainPO(G2frame,data)
3087
3088	def OnStrainRef(event):
3089	Obj = event.GetEventObject()
3090	hist,pid = Indx[Obj.GetId()]
3091	if UseList[hist]['Mustrain'][0] == 'generalized':
3092	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3093	else:
3094	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3095
3096	def OnStrainVal(event):
3097	Snames = G2spc.MustrainNames(SGData)
3098	Obj = event.GetEventObject()
3099	hist,pid = Indx[Obj.GetId()]
3100	try:
3101	strain = float(Obj.GetValue())
3102	if UseList[hist]['Mustrain'][0] == 'generalized':
3103	if '4' in Snames[pid] and strain < 0:
3104	raise ValueError
3105	UseList[hist]['Mustrain'][4][pid] = strain
3106	else:
3107	if strain <= 0:
3108	raise ValueError
3109	UseList[hist]['Mustrain'][1][pid] = strain
3110	except ValueError:
3111	pass
3112	if UseList[hist]['Mustrain'][0] == 'generalized':
3113	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3114	else:
3115	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3116	G2plt.PlotSizeStrainPO(G2frame,data)
3117
3118	def OnStrainAxis(event):
3119	Obj = event.GetEventObject()
3120	hist = Indx[Obj.GetId()]
3121	Saxis = Obj.GetValue().split()
3122	try:
3123	hkl = [int(Saxis[i]) for i in range(3)]
3124	except (ValueError,IndexError):
3125	hkl = UseList[hist]['Mustrain'][3]
3126	if not np.any(np.array(hkl)):
3127	hkl = UseList[hist]['Mustrain'][3]
3128	UseList[hist]['Mustrain'][3] = hkl
3129	h,k,l = hkl
3130	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3131	G2plt.PlotSizeStrainPO(G2frame,data)
3132
3133	def OnHstrainRef(event):
3134	Obj = event.GetEventObject()
3135	hist,pid = Indx[Obj.GetId()]
3136	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3137
3138	def OnHstrainVal(event):
3139	Snames = G2spc.HStrainNames(SGData)
3140	Obj = event.GetEventObject()
3141	hist,pid = Indx[Obj.GetId()]
3142	try:
3143	strain = float(Obj.GetValue())
3144	UseList[hist]['HStrain'][0][pid] = strain
3145	except ValueError:
3146	pass
3147	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3148
3149	def OnPOVal(event):
3150	Obj = event.GetEventObject()
3151	hist = Indx[Obj.GetId()]
3152	try:
3153	mdVal = float(Obj.GetValue())
3154	if mdVal > 0:
3155	UseList[hist]['Pref.Ori.'][1] = mdVal
3156	except ValueError:
3157	pass
3158	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3159
3160	def OnPOAxis(event):
3161	Obj = event.GetEventObject()
3162	hist = Indx[Obj.GetId()]
3163	Saxis = Obj.GetValue().split()
3164	try:
3165	hkl = [int(Saxis[i]) for i in range(3)]
3166	except (ValueError,IndexError):
3167	hkl = UseList[hist]['Pref.Ori.'][3]
3168	if not np.any(np.array(hkl)):
3169	hkl = UseList[hist]['Pref.Ori.'][3]
3170	UseList[hist]['Pref.Ori.'][3] = hkl
3171	h,k,l = hkl
3172	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3173
3174	def OnPOOrder(event):
3175	Obj = event.GetEventObject()
3176	hist = Indx[Obj.GetId()]
3177	Order = int(Obj.GetValue())
3178	UseList[hist]['Pref.Ori.'][4] = Order
3179	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3180	wx.CallAfter(UpdateDData)
3181
3182	def OnPOType(event):
3183	Obj = event.GetEventObject()
3184	hist = Indx[Obj.GetId()]
3185	if 'March' in Obj.GetValue():
3186	UseList[hist]['Pref.Ori.'][0] = 'MD'
3187	else:
3188	UseList[hist]['Pref.Ori.'][0] = 'SH'
3189	wx.CallAfter(UpdateDData)
3190
3191	def OnPORef(event):
3192	Obj = event.GetEventObject()
3193	hist = Indx[Obj.GetId()]
3194	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3195
3196	def SetPOCoef(Order,hist):
3197	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3198	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3199	POCoeff = UseList[hist]['Pref.Ori.'][5]
3200	for cofName in POCoeff:
3201	if cofName in cofNames:
3202	newPOCoef[cofName] = POCoeff[cofName]
3203	return newPOCoef
3204
3205	def OnExtRef(event):
3206	Obj = event.GetEventObject()
3207	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3208
3209	def OnExtVal(event):
3210	Obj = event.GetEventObject()
3211	try:
3212	ext = float(Obj.GetValue())
3213	if ext >= 0:
3214	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3215	except ValueError:
3216	pass
3217	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3218
3219	def OnTbarVal(event):
3220	Obj = event.GetEventObject()
3221	try:
3222	tbar = float(Obj.GetValue())
3223	if tbar >= 0:
3224	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3225	except ValueError:
3226	pass
3227	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3228
3229	def OnEval(event):
3230	Obj = event.GetEventObject()
3231	item = Indx[Obj.GetId()]
3232	try:
3233	val = float(Obj.GetValue())
3234	if val >= 0:
3235	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3236	except ValueError:
3237	pass
3238	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3239
3240	def OnEref(event):
3241	Obj = event.GetEventObject()
3242	item = Indx[Obj.GetId()]
3243	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3244
3245	def OnSCExtType(event):
3246	Obj = event.GetEventObject()
3247	item = Indx[Obj.GetId()]
3248	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3249	wx.CallAfter(UpdateDData)
3250
3251	def checkAxis(axis):
3252	if not np.any(np.array(axis)):
3253	return False
3254	return axis
3255
3256	def TopSizer(name,choices,parm,OnType):
3257	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3258	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3259	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3260	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3261	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3262	Indx[sizeType.GetId()] = item
3263	topSizer.Add(sizeType)
3264	topSizer.Add((5,0),0)
3265	return topSizer
3266
3267	def LGmixSizer(name,OnVal,OnRef):
3268	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3269	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3270	lgmixRef.thisown = False
3271	lgmixRef.SetValue(UseList[item][name][2][2])
3272	Indx[lgmixRef.GetId()] = [item,name]
3273	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3274	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3275	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3276	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3277	Indx[lgmixVal.GetId()] = [item,name]
3278	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3279	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3280	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3281	return lgmixSizer
3282
3283	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3284	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3285	sizeRef = wx.CheckBox(DData,-1,label=name)
3286	sizeRef.thisown = False
3287	sizeRef.SetValue(UseList[item][parm][2][0])
3288	Indx[sizeRef.GetId()] = [item,0]
3289	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3290	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3291	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3292	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3293	Indx[sizeVal.GetId()] = [item,0]
3294	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3295	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3296	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3297	return isoSizer
3298
3299	def UniSizer(parm,OnAxis):
3300	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3301	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3302	h,k,l = UseList[item][parm][3]
3303	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3304	Indx[Axis.GetId()] = item
3305	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3306	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3307	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3308	return uniSizer
3309
3310	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3311	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3312	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3313	UseList[item][parm][1],UseList[item][parm][2],range(2))
3314	for Pa,val,ref,id in parms:
3315	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3316	sizeRef.thisown = False
3317	sizeRef.SetValue(ref)
3318	Indx[sizeRef.GetId()] = [item,id]
3319	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3320	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3321	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3322	Indx[sizeVal.GetId()] = [item,id]
3323	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3324	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3325	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3326	dataSizer.Add((5,0),0)
3327	return dataSizer
3328
3329	def EllSizeDataSizer():
3330	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3331	UseList[item]['Size'][5],range(6))
3332	dataSizer = wx.FlexGridSizer(1,6,5,5)
3333	for Pa,val,ref,id in parms:
3334	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3335	sizeRef.thisown = False
3336	sizeRef.SetValue(ref)
3337	Indx[sizeRef.GetId()] = [item,id]
3338	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3339	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3340	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3341	Indx[sizeVal.GetId()] = [item,id]
3342	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3343	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3344	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3345	return dataSizer
3346
3347	def GenStrainDataSizer():
3348	Snames = G2spc.MustrainNames(SGData)
3349	numb = len(Snames)
3350	if len(UseList[item]['Mustrain'][4]) < numb:
3351	UseList[item]['Mustrain'][4] = numb*[0.0,]
3352	UseList[item]['Mustrain'][5] = numb*[False,]
3353	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3354	dataSizer = wx.FlexGridSizer(1,6,5,5)
3355	for Pa,val,ref,id in parms:
3356	strainRef = wx.CheckBox(DData,-1,label=Pa)
3357	strainRef.thisown = False
3358	strainRef.SetValue(ref)
3359	Indx[strainRef.GetId()] = [item,id]
3360	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3361	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3362	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3363	Indx[strainVal.GetId()] = [item,id]
3364	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3365	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3366	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3367	return dataSizer
3368
3369	def HstrainSizer():
3370	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3371	Hsnames = G2spc.HStrainNames(SGData)
3372	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3373	for Pa,val,ref,id in parms:
3374	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3375	hstrainRef.thisown = False
3376	hstrainRef.SetValue(ref)
3377	Indx[hstrainRef.GetId()] = [item,id]
3378	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3379	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3380	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3381	Indx[hstrainVal.GetId()] = [item,id]
3382	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3383	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3384	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3385	return hstrainSizer
3386
3387	def PoTopSizer(POData):
3388	poSizer = wx.FlexGridSizer(1,6,5,5)
3389	choice = ['March-Dollase','Spherical harmonics']
3390	POtype = choice[['MD','SH'].index(POData[0])]
3391	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3392	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3393	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3394	Indx[POType.GetId()] = item
3395	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3396	poSizer.Add(POType)
3397	if POData[0] == 'SH':
3398	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3399	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3400	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3401	Indx[poOrder.GetId()] = item
3402	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3403	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3404	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3405	poRef.SetValue(POData[2])
3406	Indx[poRef.GetId()] = item
3407	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3408	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3409	return poSizer
3410
3411	def MDDataSizer(POData):
3412	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3413	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3414	poRef.SetValue(POData[2])
3415	Indx[poRef.GetId()] = item
3416	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3417	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3418	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3419	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3420	Indx[poVal.GetId()] = item
3421	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3422	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3423	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3424	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3425	h,k,l =POData[3]
3426	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3427	Indx[poAxis.GetId()] = item
3428	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3429	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3430	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3431	return poSizer
3432
3433	def SHDataSizer(POData):
3434	textJ = G2lat.textureIndex(POData[5])
3435	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3436	mainSizer.Add((0,5),0)
3437	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3438	ODFIndx = {}
3439	ODFkeys = POData[5].keys()
3440	ODFkeys.sort()
3441	for odf in ODFkeys:
3442	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3443	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3444	ODFIndx[ODFval.GetId()] = odf
3445	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3446	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3447	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3448	return ODFSizer
3449
3450	def ExtSizer():
3451	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3452	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3453	extRef.SetValue(UseList[item]['Extinction'][1])
3454	Indx[extRef.GetId()] = item
3455	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3456	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3457	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3458	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3459	Indx[extVal.GetId()] = item
3460	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3461	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3462	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3463	return extSizer
3464
3465	def SCExtSizer():
3466	extSizer = wx.BoxSizer(wx.VERTICAL)
3467	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3468	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3469	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3470	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3471	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3472	Indx[typeTxt.GetId()] = [item,1]
3473	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3474	typeSizer.Add(typeTxt)
3475	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3476	Choices=['Lorentzian','Gaussian']
3477	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3478	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3479	Indx[approxTxT.GetId()] = [item,0]
3480	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3481	typeSizer.Add(approxTxT)
3482	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3483	extSizer.Add((0,5),)
3484	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3485	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3486	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3487	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3488	Indx[tbarVal.GetId()] = item
3489	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3490	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3491	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3492	if 'Primary' in UseList[item]['Extinction'][1]:
3493	Ekey = ['Ep',]
3494	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3495	Ekey = ['Es',]
3496	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3497	Ekey = ['Eg',]
3498	else:
3499	Ekey = ['Eg','Es']
3500	for ekey in Ekey:
3501	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3502	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3503	Indx[Eref.GetId()] = [item,ekey]
3504	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3505	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3506	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3507	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3508	Indx[Eval.GetId()] = [item,ekey]
3509	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3510	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3511	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3512
3513	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3514	return extSizer
3515
3516	if DData.GetSizer():
3517	DData.GetSizer().Clear(True)
3518	mainSizer = wx.BoxSizer(wx.VERTICAL)
3519	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3520	if PWDR:
3521	mainSizer.Add(PlotSizer())
3522
3523	for item in keyList:
3524	histData = UseList[item]
3525	if 'Use' not in UseList[item]: #patch
3526	UseList[item]['Use'] = True
3527	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3528	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3529	showData.SetValue(UseList[item]['Show'])
3530	Indx[showData.GetId()] = item
3531	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3532	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3533	useData = wx.CheckBox(DData,-1,label='Use?')
3534	Indx[useData.GetId()] = item
3535	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3536	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3537	useData.SetValue(UseList[item]['Use'])
3538	copyData = wx.Button(DData,-1,label=' Copy?')
3539	Indx[copyData.GetId()] = item
3540	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3541	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3542	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3543	Indx[copyFlags.GetId()] = item
3544	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3545	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3546	mainSizer.Add((5,5),0)
3547	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3548	mainSizer.Add((0,5),0)
3549
3550	if UseList[item]['Show']:
3551	mainSizer.Add(ScaleSizer())
3552	mainSizer.Add((0,5),0)
3553
3554	if item[:4] == 'PWDR' and UseList[item]['Show']:
3555	if UseList[item]['Size'][0] == 'isotropic':
3556	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3557	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3558	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3559	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3560	mainSizer.Add(isoSizer)
3561	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3562	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3563	elif UseList[item]['Size'][0] == 'uniaxial':
3564	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3565	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3566	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3567	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3568	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3569	mainSizer.Add(uniSizer)
3570	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3571	elif UseList[item]['Size'][0] == 'ellipsoidal':
3572	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3573	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3574	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3575	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3576	mainSizer.Add(ellSizer)
3577	mainSizer.Add(EllSizeDataSizer())
3578	mainSizer.Add((0,5),0)
3579
3580	if UseList[item]['Mustrain'][0] == 'isotropic':
3581	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3582	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3583	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3584	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3585	mainSizer.Add(isoSizer)
3586	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3587	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3588	mainSizer.Add((0,5),0)
3589	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3590	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3591	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3592	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3593	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3594	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3595	mainSizer.Add(uniSizer)
3596	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3597	elif UseList[item]['Mustrain'][0] == 'generalized':
3598	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3599	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3600	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3601	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3602	mainSizer.Add(genSizer)
3603	mainSizer.Add(GenStrainDataSizer())
3604	mainSizer.Add((0,5),0)
3605
3606	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3607	mainSizer.Add(HstrainSizer())
3608
3609	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3610	poSizer = wx.BoxSizer(wx.VERTICAL)
3611	POData = UseList[item]['Pref.Ori.']
3612	poSizer.Add(PoTopSizer(POData))
3613	if POData[0] == 'MD':
3614	poSizer.Add(MDDataSizer(POData))
3615	else: #'SH'
3616	if POData[4]: #SH order > 0
3617	poSizer.Add(SHDataSizer(POData))
3618
3619	mainSizer.Add(poSizer)
3620	mainSizer.Add((0,5),0)
3621	#Extinction 'Extinction':[0.0,False]
3622	mainSizer.Add(ExtSizer())
3623	mainSizer.Add((0,5),0)
3624	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3625	mainSizer.Add((0,5),0)
3626	mainSizer.Add(SCExtSizer())
3627	mainSizer.Add((0,5),0)
3628	pass
3629	mainSizer.Add((5,5),0)
3630
3631	DData.SetSizer(mainSizer,True)
3632	mainSizer.FitInside(G2frame.dataFrame)
3633	Size = mainSizer.GetMinSize()
3634	Size[0] += 40
3635	Size[1] = max(Size[1],290) + 35
3636	DData.SetSize(Size)
3637	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3638	Size[1] = min(Size[1],450)
3639	G2frame.dataFrame.setSizePosLeft(Size)
3640
3641	def OnHklfAdd(event):
3642	UseList = data['Histograms']
3643	keyList = UseList.keys()
3644	TextList = []
3645	if G2frame.PatternTree.GetCount():
3646	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3647	while item:
3648	name = G2frame.PatternTree.GetItemText(item)
3649	if name not in keyList and 'HKLF' in name:
3650	TextList.append(name)
3651	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3652	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3653	try:
3654	if dlg.ShowModal() == wx.ID_OK:
3655	result = dlg.GetSelections()
3656	for i in result:
3657	histoName = TextList[i]
3658	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3659	'Extinction':['Lorentzian','Secondary Type I',
3660	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3661	data['Histograms'] = UseList
3662	wx.BeginBusyCursor()
3663	UpdateHKLFdata(histoName)
3664	wx.EndBusyCursor()
3665	wx.CallAfter(UpdateDData)
3666	finally:
3667	dlg.Destroy()
3668
3669	def UpdateHKLFdata(histoName):
3670	generalData = data['General']
3671	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3672	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3673	SGData = generalData['SGData']
3674	Cell = generalData['Cell'][1:7]
3675	G,g = G2lat.cell2Gmat(Cell)
3676	for ref in reflData:
3677	H = ref[:3]
3678	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3679	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3680	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3681
3682	def OnPwdrAdd(event):
3683	generalData = data['General']
3684	SGData = generalData['SGData']
3685	UseList = data['Histograms']
3686	newList = []
3687	NShkl = len(G2spc.MustrainNames(SGData))
3688	NDij = len(G2spc.HStrainNames(SGData))
3689	keyList = UseList.keys()
3690	TextList = ['All PWDR']
3691	if G2frame.PatternTree.GetCount():
3692	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3693	while item:
3694	name = G2frame.PatternTree.GetItemText(item)
3695	if name not in keyList and 'PWDR' in name:
3696	TextList.append(name)
3697	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3698	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3699	try:
3700	if dlg.ShowModal() == wx.ID_OK:
3701	result = dlg.GetSelections()
3702	for i in result: newList.append(TextList[i])
3703	if 'All PWDR' in newList:
3704	newList = TextList[1:]
3705	for histoName in newList:
3706	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3707	UseList[histoName] = {'Histogram':histoName,'Show':False,
3708	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3709	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3710	[4.,4.,4.,0.,0.,0.],6*[False,]],
3711	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3712	NShkl[0.01,],NShkl[False,]],
3713	'HStrain':[NDij[0.0,],NDij[False,]],
3714	'Extinction':[0.0,False]}
3715	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3716	refList[generalData['Name']] = []
3717	data['Histograms'] = UseList
3718	wx.CallAfter(UpdateDData)
3719	finally:
3720	dlg.Destroy()
3721
3722	def OnDataDelete(event):
3723	UseList = data['Histograms']
3724	keyList = ['All',]+UseList.keys()
3725	keyList.sort()
3726	DelList = []
3727	if UseList:
3728	DelList = []
3729	dlg = wx.MultiChoiceDialog(G2frame,
3730	'Which histogram to delete from this phase?', 'Delete histogram',
3731	keyList, wx.CHOICEDLG_STYLE)
3732	try:
3733	if dlg.ShowModal() == wx.ID_OK:
3734	result = dlg.GetSelections()
3735	for i in result:
3736	DelList.append(keyList[i])
3737	if 'All' in DelList:
3738	DelList = keyList[1:]
3739	for i in DelList:
3740	del UseList[i]
3741	wx.CallAfter(UpdateDData)
3742	finally:
3743	dlg.Destroy()
3744
3745	################################################################################
3746	##### Pawley routines
3747	################################################################################
3748
3749	def FillPawleyReflectionsGrid():
3750	G2frame.dataFrame.SetStatusText('')
3751
3752	def KeyEditPawleyGrid(event):
3753	colList = G2frame.PawleyRefl.GetSelectedCols()
3754	PawleyPeaks = data['Pawley ref']
3755	if event.GetKeyCode() == wx.WXK_RETURN:
3756	event.Skip(True)
3757	elif event.GetKeyCode() == wx.WXK_CONTROL:
3758	event.Skip(True)
3759	elif event.GetKeyCode() == wx.WXK_SHIFT:
3760	event.Skip(True)
3761	elif colList:
3762	G2frame.PawleyRefl.ClearSelection()
3763	key = event.GetKeyCode()
3764	for col in colList:
3765	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3766	if key == 89: #'Y'
3767	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3768	elif key == 78: #'N'
3769	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3770	FillPawleyReflectionsGrid()
3771
3772	if 'Pawley ref' in data:
3773	PawleyPeaks = data['Pawley ref']
3774	rowLabels = []
3775	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3776	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3777	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3778	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3779	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3780	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3781	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3782	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3783	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3784	if c in [5,6]:
3785	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3786	else:
3787	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3788	G2frame.PawleyRefl.SetMargins(0,0)
3789	G2frame.PawleyRefl.AutoSizeColumns(False)
3790	G2frame.dataFrame.setSizePosLeft([500,300])
3791
3792	def OnPawleyLoad(event):
3793	generalData = data['General']
3794	dmin = generalData['Pawley dmin']
3795	cell = generalData['Cell'][1:7]
3796	A = G2lat.cell2A(cell)
3797	SGData = generalData['SGData']
3798	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3799	PawleyPeaks = []
3800	wx.BeginBusyCursor()
3801	try:
3802	for h,k,l,d in HKLd:
3803	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3804	if not ext:
3805	mul *= 2 #for powder multiplicity
3806	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3807	finally:
3808	wx.EndBusyCursor()
3809	data['Pawley ref'] = PawleyPeaks
3810	FillPawleyReflectionsGrid()
3811
3812	def OnPawleyEstimate(event):
3813	try:
3814	Refs = data['Pawley ref']
3815	Histograms = data['Histograms']
3816	except KeyError:
3817	print '** Error - no histograms defined for this phase **'
3818	return
3819	HistoNames = Histograms.keys()
3820	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3821	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3822	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3823	Inst = dict(zip(Inst[3],Inst[1]))
3824	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3825	if 'Lam' in Inst:
3826	wave = Inst['Lam']
3827	else:
3828	wave = Inst['Lam1']
3829	posCorr = Inst['Zero']
3830	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3831
3832	wx.BeginBusyCursor()
3833	try:
3834	for ref in Refs:
3835	pos = 2.0asind(wave/(2.0ref[4]))
3836	if 'Bragg' in Sample['Type']:
3837	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3838	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3839	else: #Debye-Scherrer - simple but maybe not right
3840	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3841	indx = np.searchsorted(xdata[0],pos)
3842	try:
3843	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3844	dx = xdata[0][indx+1]-xdata[0][indx]
3845	ref[6] = FWHM*xdata[1][indx]/dx
3846	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3847	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
3848	ref[6] /= (Lorenzpolaref[3])
3849	except IndexError:
3850	pass
3851	finally:
3852	wx.EndBusyCursor()
3853	FillPawleyReflectionsGrid()
3854
3855	def OnPawleyUpdate(event):
3856	try:
3857	Refs = data['Pawley ref']
3858	Histograms = data['Histograms']
3859	except KeyError:
3860	print '** Error - no histograms defined for this phase **'
3861	return
3862	HistoNames = Histograms.keys()
3863	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3864	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
3865	wx.BeginBusyCursor()
3866	try:
3867	for iref,ref in enumerate(Refs):
3868	try:
3869	ref[6] = abs(refData[iref][9])
3870	ref[7] = 1.0
3871	except IndexError:
3872	pass
3873	finally:
3874	wx.EndBusyCursor()
3875	FillPawleyReflectionsGrid()
3876
3877	def OnPawleyDelete(event):
3878	dlg = wx.MessageDialog(G2frame,'Do you really want to delete Pawley reflections?','Delete',
3879	wx.YES_NO \| wx.ICON_QUESTION)
3880	try:
3881	result = dlg.ShowModal()
3882	finally:
3883	dlg.Destroy()
3884	if result == wx.ID_YES:
3885	data['Pawley ref'] = []
3886	FillPawleyReflectionsGrid()
3887
3888	################################################################################
3889	##### Fourier routines
3890	################################################################################
3891
3892	def FillMapPeaksGrid():
3893
3894	def RowSelect(event):
3895	r,c = event.GetRow(),event.GetCol()
3896	if r < 0 and c < 0:
3897	if MapPeaks.IsSelection():
3898	MapPeaks.ClearSelection()
3899	else:
3900	for row in range(MapPeaks.GetNumberRows()):
3901	MapPeaks.SelectRow(row,True)
3902
3903	elif c < 0: #only row clicks
3904	if event.ControlDown():
3905	if r in MapPeaks.GetSelectedRows():
3906	MapPeaks.DeselectRow(r)
3907	else:
3908	MapPeaks.SelectRow(r,True)
3909	elif event.ShiftDown():
3910	for row in range(r+1):
3911	MapPeaks.SelectRow(row,True)
3912	else:
3913	MapPeaks.ClearSelection()
3914	MapPeaks.SelectRow(r,True)
3915	elif r < 0: #a column pick
3916	mapPeaks = data['Map Peaks']
3917	c = event.GetCol()
3918	if colLabels[c] == 'mag':
3919	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
3920	elif colLabels[c] == 'dzero':
3921	mapPeaks = G2mth.sortArray(mapPeaks,4)
3922	else:
3923	return
3924	data['Map Peaks'] = mapPeaks
3925	wx.CallAfter(FillMapPeaksGrid)
3926	G2plt.PlotStructure(G2frame,data)
3927
3928	G2frame.dataFrame.setSizePosLeft([450,300])
3929	G2frame.dataFrame.SetStatusText('')
3930	if 'Map Peaks' in data:
3931	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
3932	mapPeaks = data['Map Peaks']
3933	rowLabels = []
3934	for i in range(len(mapPeaks)): rowLabels.append(str(i))
3935	colLabels = ['mag','x','y','z','dzero']
3936	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
3937	MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3938	MapPeaks.SetTable(MapPeaksTable, True)
3939	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
3940	for r in range(MapPeaks.GetNumberRows()):
3941	for c in range(MapPeaks.GetNumberCols()):
3942	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3943	MapPeaks.SetMargins(0,0)
3944	MapPeaks.AutoSizeColumns(False)
3945
3946	def OnPeaksMove(event):
3947	if 'Map Peaks' in data:
3948	mapPeaks = data['Map Peaks']
3949	Ind = MapPeaks.GetSelectedRows()
3950	for ind in Ind:
3951	x,y,z,d = mapPeaks[ind][1:]
3952	AtomAdd(x,y,z,'C')
3953
3954	def OnPeaksClear(event):
3955	data['Map Peaks'] = []
3956	FillMapPeaksGrid()
3957	G2plt.PlotStructure(G2frame,data)
3958
3959	def OnPeaksDelete(event):
3960	if 'Map Peaks' in data:
3961	mapPeaks = data['Map Peaks']
3962	Ind = MapPeaks.GetSelectedRows()
3963	Ind.sort()
3964	Ind.reverse()
3965	for ind in Ind:
3966	mapPeaks = np.delete(mapPeaks,ind,0)
3967	data['Map Peaks'] = mapPeaks
3968	FillMapPeaksGrid()
3969	G2plt.PlotStructure(G2frame,data)
3970
3971	def OnPeaksUnique(event):
3972	if 'Map Peaks' in data:
3973	mapPeaks = data['Map Peaks']
3974	Ind = MapPeaks.GetSelectedRows()
3975	if Ind:
3976	wx.BeginBusyCursor()
3977	try:
3978	Ind = G2mth.PeaksUnique(data,Ind)
3979	for r in range(MapPeaks.GetNumberRows()):
3980	if r in Ind:
3981	MapPeaks.SelectRow(r,addToSelected=True)
3982	else:
3983	MapPeaks.DeselectRow(r)
3984	finally:
3985	wx.EndBusyCursor()
3986	G2plt.PlotStructure(G2frame,data)
3987
3988	def OnPeaksDA(event):
3989	#distance, angle
3990	indx = MapPeaks.GetSelectedRows()
3991	if len(indx) not in [2,3]:
3992	print '**** ERROR - wrong number of atoms for distance or angle calculation'
3993	return
3994	generalData = data['General']
3995	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
3996	mapPeaks = data['Map Peaks']
3997	xyz = []
3998	for i in indx:
3999	xyz.append(mapPeaks[i][1:4])
4000	if len(indx) == 2:
4001	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
4002	else:
4003	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
4004
4005
4006	def OnFourierMaps(event):
4007	generalData = data['General']
4008	mapData = generalData['Map']
4009	reflName = mapData['RefList']
4010	phaseName = generalData['Name']
4011	if 'PWDR' in reflName:
4012	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4013	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4014	reflData = reflSets[phaseName]
4015	elif 'HKLF' in reflName:
4016	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4017	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4018	mapData.update(G2mth.FourierMap(data,reflData))
4019	mapData['Flip'] = False
4020	mapSig = np.std(mapData['rho'])
4021	if not data['Drawing']: #if new drawing - no drawing data!
4022	SetupDrawingData()
4023	data['Drawing']['contourLevel'] = 1.
4024	data['Drawing']['mapSize'] = 10.
4025	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4026	UpdateDrawAtoms()
4027	G2plt.PlotStructure(G2frame,data)
4028
4029	def OnFourClear(event):
4030	generalData = data['General']
4031	generalData['Map'] = mapDefault
4032	G2plt.PlotStructure(G2frame,data)
4033
4034	def printRho(SGLaue,rho,rhoMax):
4035	# map printing for testing purposes
4036	dim = len(rho.shape)
4037	if dim == 2:
4038	ix,jy = rho.shape
4039	for j in range(jy):
4040	line = ''
4041	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4042	line += (jy-j)*' '
4043	for i in range(ix):
4044	r = int(100*rho[i,j]/rhoMax)
4045	line += '%4d'%(r)
4046	print line+'\n'
4047	else:
4048	ix,jy,kz = rho.shape
4049	for k in range(kz):
4050	print 'k = ',k
4051	for j in range(jy):
4052	line = ''
4053	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4054	line += (jy-j)*' '
4055	for i in range(ix):
4056	r = int(100*rho[i,j,k]/rhoMax)
4057	line += '%4d'%(r)
4058	print line+'\n'
4059	## keep this
4060
4061	def OnSearchMaps(event):
4062
4063	# def FindBondsPeaks(peaks): #uses numpy & masks - very fast even for proteins!
4064	# import numpy.ma as ma
4065	# Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4066	# for peak in peaks:
4067	# peak[-1] = []
4068	# Indx = range(len(peaks))
4069	# Peaks = []
4070	# Radii = []
4071	# for peak in peaks:
4072	# Peaks.append(np.array(peak[1:4]))
4073	# Radii.append(1.0)
4074	# Atoms = np.array(Atoms)
4075	# Radii = np.array(Radii)
4076	# IAR = zip(Indx,Atoms,Radii)
4077	# for atomA in IAR:
4078	# Dx = Atoms-atomA[1]
4079	# 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
4080	# sumR = atomA[3]+Radii
4081	# IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
4082	# i = atomA[0]
4083	# for j in IndB[0]:
4084	# if Styles[i] == 'polyhedra':
4085	# atomData[i][-2].append(np.inner(Amat,Dx[j]))
4086	# elif Styles[j] != 'polyhedra' and j > i:
4087	# atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
4088	# atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
4089
4090	peaks = []
4091	mags = []
4092	print ' Begin fourier map search - can take some time'
4093	time0 = time.time()
4094	generalData = data['General']
4095	mapData = generalData['Map']
4096	if len(mapData['rho']):
4097	pgbar = wx.ProgressDialog('Map search','No. Peaks found =',501.0,
4098	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
4099	screenSize = wx.ClientDisplayRect()
4100	Size = pgbar.GetSize()
4101	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
4102	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
4103	pgbar.SetSize(Size)
4104	try:
4105	peaks,mags,dzeros = G2mth.SearchMap(data,keepDup=True,Pgbar=pgbar)
4106	finally:
4107	pgbar.Destroy()
4108	sortIdx = np.argsort(mags.flatten())
4109	if len(peaks):
4110	data['Map Peaks'] = np.concatenate((mags,peaks,dzeros),axis=1)
4111	print ' Map search finished, time = %.2fs'%(time.time()-time0)
4112	Page = G2frame.dataDisplay.FindPage('Map peaks')
4113	G2frame.dataDisplay.ChangeSelection(Page)
4114	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.MapPeaksMenu)
4115	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
4116	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDA, id=G2gd.wxID_PEAKSDA)
4117	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
4118	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)
4119	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2gd.wxID_PEAKSCLEAR)
4120	UpdateDrawAtoms()
4121	FillMapPeaksGrid()
4122	else:
4123	print 'No map available'
4124
4125	def OnChargeFlip(event):
4126	generalData = data['General']
4127	mapData = generalData['Map']
4128	flipData = generalData['Flip']
4129	reflName = flipData['RefList']
4130	phaseName = generalData['Name']
4131	if 'PWDR' in reflName:
4132	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4133	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4134	reflData = reflSets[phaseName]
4135	elif 'HKLF' in reflName:
4136	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4137	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4138	else:
4139	print '**** ERROR - No data defined for charge flipping'
4140	return
4141	pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0,
4142	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
4143	screenSize = wx.ClientDisplayRect()
4144	Size = pgbar.GetSize()
4145	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
4146	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
4147	pgbar.SetSize(Size)
4148	try:
4149	mapData.update(G2mth.ChargeFlip(data,reflData,pgbar))
4150	finally:
4151	pgbar.Destroy()
4152	mapData['Flip'] = True
4153	mapSig = np.std(mapData['rho'])
4154	if not data['Drawing']: #if new drawing - no drawing data!
4155	SetupDrawingData()
4156	data['Drawing']['contourLevel'] = 1.
4157	data['Drawing']['mapSize'] = 10.
4158	print ' Charge flip map computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4159	if mapData['Rcf'] < 99.:
4160	OnSearchMaps(event) #does a plot structure at end
4161	else:
4162	print 'Bad charge flip map - no peak search done'
4163
4164	def OnTextureRefine(event):
4165	print 'refine texture?'
4166	event.Skip()
4167
4168	def OnTextureClear(event):
4169	print 'clear texture?'
4170	event.Skip()
4171
4172	def OnPageChanged(event):
4173	page = event.GetSelection()
4174	text = G2frame.dataDisplay.GetPageText(page)
4175	if text == 'Atoms':
4176	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.AtomsMenu)
4177	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
4178	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD)
4179	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
4180	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT)
4181	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
4182	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
4183	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
4184	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
4185	G2frame.dataFrame.Bind(wx