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source: trunk/GSASIIphsGUI.py @ 683

Last change on this file since 683 was 683, checked in by vondreele, 13 years ago
fix dlg.Destroy as needed continue restraints work
Property svn:keywords set to `Date Author Revision URL Id`
File size: 194.9 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-07-10 15:23:32 +0000 (Tue, 10 Jul 2012) $
5	# $Author: vondreele $
6	# $Revision: 683 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 683 2012-07-10 15:23:32Z 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: 683 $")
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
39	# trig functions in degrees
40	sind = lambda x: math.sin(x*math.pi/180.)
41	tand = lambda x: math.tan(x*math.pi/180.)
42	cosd = lambda x: math.cos(x*math.pi/180.)
43	asind = lambda x: 180.*math.asin(x)/math.pi
44
45	class SymOpDialog(wx.Dialog):
46	def __init__(self,parent,SGData,New=True):
47	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
48	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
49	panel = wx.Panel(self)
50	self.SGData = SGData
51	self.New = New
52	self.OpSelected = [0,0,0,[0,0,0],False]
53	mainSizer = wx.BoxSizer(wx.VERTICAL)
54	mainSizer.Add((5,5),0)
55	if SGData['SGInv']:
56	choice = ['No','Yes']
57	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
58	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
59	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
60	mainSizer.Add((5,5),0)
61	if SGData['SGLatt'] != 'P':
62	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
63	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
64	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
65	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
66	mainSizer.Add((5,5),0)
67	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
68	Ncol = 2
69	else:
70	Ncol = 3
71	OpList = []
72	for M,T in SGData['SGOps']:
73	OpList.append(G2spc.MT2text(M,T))
74	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
75	majorDimension=Ncol)
76	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
77	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
78	mainSizer.Add((5,5),0)
79	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
80	mainSizer.Add((5,5),0)
81	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
82	cellSizer.Add((5,0),0)
83	cellName = ['X','Y','Z']
84	self.cell = []
85	for i in range(3):
86	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
87	self.cell[-1].SetRange(-3,3)
88	self.cell[-1].SetValue(0)
89	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
90	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
91	mainSizer.Add(cellSizer,0,)
92	if self.New:
93	choice = ['No','Yes']
94	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
95	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
96	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
97	mainSizer.Add((5,5),0)
98
99	OkBtn = wx.Button(panel,-1,"Ok")
100	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
101	cancelBtn = wx.Button(panel,-1,"Cancel")
102	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
103	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
104	btnSizer.Add((20,20),1)
105	btnSizer.Add(OkBtn)
106	btnSizer.Add((20,20),1)
107	btnSizer.Add(cancelBtn)
108	btnSizer.Add((20,20),1)
109
110	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
111	panel.SetSizer(mainSizer)
112	panel.Fit()
113	self.Fit()
114
115	def OnOpSelect(self,event):
116	if self.SGData['SGInv']:
117	self.OpSelected[0] = self.inv.GetSelection()
118	if self.SGData['SGLatt'] != 'P':
119	self.OpSelected[1] = self.latt.GetSelection()
120	self.OpSelected[2] = self.oprs.GetSelection()
121	for i in range(3):
122	self.OpSelected[3][i] = float(self.cell[i].GetValue())
123	if self.New:
124	self.OpSelected[4] = self.new.GetSelection()
125
126	def GetSelection(self):
127	return self.OpSelected
128
129	def OnOk(self,event):
130	parent = self.GetParent()
131	parent.Raise()
132	self.EndModal(wx.ID_OK)
133
134	def OnCancel(self,event):
135	parent = self.GetParent()
136	parent.Raise()
137	self.EndModal(wx.ID_CANCEL)
138
139	class DisAglDialog(wx.Dialog):
140
141	def __default__(self,data,default):
142	if data:
143	self.data = data
144	else:
145	self.data = {}
146	self.data['Name'] = default['Name']
147	self.data['Factors'] = [0.85,0.85]
148	self.data['AtomTypes'] = default['AtomTypes']
149	self.data['BondRadii'] = default['BondRadii']
150	self.data['AngleRadii'] = default['AngleRadii']
151
152	def __init__(self,parent,data,default):
153	wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls',
154	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
155	self.default = default
156	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
157	self.__default__(data,self.default)
158	self.Draw(self.data)
159
160	def Draw(self,data):
161	self.panel.Destroy()
162	self.panel = wx.Panel(self)
163	mainSizer = wx.BoxSizer(wx.VERTICAL)
164	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
165	0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
166	mainSizer.Add((10,10),1)
167
168	radiiSizer = wx.FlexGridSizer(2,3,5,5)
169	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL)
170	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
171	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
172	self.objList = {}
173	for id,item in enumerate(self.data['AtomTypes']):
174	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL)
175	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
176	self.objList[bRadii.GetId()] = ['BondRadii',id]
177	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
178	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
179	radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL)
180	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
181	self.objList[aRadii.GetId()] = ['AngleRadii',id]
182	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
183	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
184	radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL)
185	mainSizer.Add(radiiSizer,0,wx.EXPAND)
186	factorSizer = wx.FlexGridSizer(2,2,5,5)
187	Names = ['Bond','Angle']
188	for i,name in enumerate(Names):
189	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL)
190	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
191	self.objList[bondFact.GetId()] = ['Factors',i]
192	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
193	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
194	factorSizer.Add(bondFact)
195	mainSizer.Add(factorSizer,0,wx.EXPAND)
196
197	OkBtn = wx.Button(self.panel,-1,"Ok")
198	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
199	ResetBtn = wx.Button(self.panel,-1,'Reset')
200	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
201	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
202	btnSizer.Add((20,20),1)
203	btnSizer.Add(OkBtn)
204	btnSizer.Add(ResetBtn)
205	btnSizer.Add((20,20),1)
206	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
207	self.panel.SetSizer(mainSizer)
208	self.panel.Fit()
209	self.Fit()
210
211	def OnRadiiVal(self,event):
212	Obj = event.GetEventObject()
213	item = self.objList[Obj.GetId()]
214	try:
215	self.data[item[0]][item[1]] = float(Obj.GetValue())
216	except ValueError:
217	pass
218	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
219
220	def GetData(self):
221	return self.data
222
223	def OnOk(self,event):
224	parent = self.GetParent()
225	parent.Raise()
226	self.EndModal(wx.ID_OK)
227
228	def OnReset(self,event):
229	data = {}
230	self.__default__(data,self.default)
231	self.Draw(self.data)
232
233	class SingleFloatDialog(wx.Dialog):
234
235	def __init__(self,parent,title,prompt,value,limits=[0.,1.]):
236	wx.Dialog.__init__(self,parent,-1,title,
237	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
238	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
239	self.limits = limits
240	self.value = value
241	self.prompt = prompt
242	self.Draw()
243
244	def Draw(self):
245
246	def OnValItem(event):
247	try:
248	val = float(valItem.GetValue())
249	if val < self.limits[0] or val > self.limits[1]:
250	raise ValueError
251	except ValueError:
252	val = self.value
253	self.value = val
254	valItem.SetValue('%.5g'%(self.value))
255
256	self.panel.Destroy()
257	self.panel = wx.Panel(self)
258	mainSizer = wx.BoxSizer(wx.VERTICAL)
259	mainSizer.Add(wx.StaticText(self.panel,-1,self.prompt),0,wx.ALIGN_CENTER)
260	valItem = wx.TextCtrl(self.panel,-1,value='%.5g'%(self.value),style=wx.TE_PROCESS_ENTER)
261	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
262	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
263	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
264	OkBtn = wx.Button(self.panel,-1,"Ok")
265	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
266	CancelBtn = wx.Button(self.panel,-1,'Cancel')
267	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
268	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
269	btnSizer.Add((20,20),1)
270	btnSizer.Add(OkBtn)
271	btnSizer.Add(CancelBtn)
272	btnSizer.Add((20,20),1)
273	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
274	self.panel.SetSizer(mainSizer)
275	self.panel.Fit()
276	self.Fit()
277
278	def GetValue(self):
279	return self.value
280
281	def OnOk(self,event):
282	parent = self.GetParent()
283	parent.Raise()
284	self.EndModal(wx.ID_OK)
285
286	def OnCancel(self,event):
287	parent = self.GetParent()
288	parent.Raise()
289	self.EndModal(wx.ID_CANCEL)
290
291	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
292	indx = []
293	for i,atom in enumerate(atomData):
294	if Draw and atom[-3] in IDs:
295	indx.append(i)
296	elif atom[-1] in IDs:
297	indx.append(i)
298	return indx
299
300	def UpdatePhaseData(G2frame,Item,data,oldPage):
301
302	Atoms = []
303	if G2frame.dataDisplay:
304	G2frame.dataDisplay.Destroy()
305	PhaseName = G2frame.PatternTree.GetItemText(Item)
306	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
307	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
308	G2frame.dataFrame.CreateStatusBar()
309	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
310
311	def SetupGeneral():
312	generalData = data['General']
313	atomData = data['Atoms']
314	generalData['AtomTypes'] = []
315	generalData['Isotopes'] = {}
316	# various patches
317	if 'Isotope' not in generalData:
318	generalData['Isotope'] = {}
319	if 'Data plot type' not in generalData:
320	generalData['Data plot type'] = 'Mustrain'
321	if 'POhkl' not in generalData:
322	generalData['POhkl'] = [0,0,1]
323	if 'Map' not in generalData:
324	generalData['Map'] = {'MapType':'','RefList':'','Resolution':0.5,
325	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
326	if 'Flip' not in generalData:
327	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
328	'k-factor':0.1}
329	if 'doPawley' not in generalData:
330	generalData['doPawley'] = False
331	if 'Pawley dmin' not in generalData:
332	generalData['Pawley dmin'] = 1.0
333
334	# if 'SH Texture' not in generalData:
335	# generalData['SH Texture'] = data['SH Texture']
336	generalData['NoAtoms'] = {}
337	generalData['BondRadii'] = []
338	generalData['AngleRadii'] = []
339	generalData['vdWRadii'] = []
340	generalData['AtomMass'] = []
341	generalData['Color'] = []
342	generalData['Mydir'] = G2frame.dirname
343	cx,ct,cs,cia = [3,1,7,9]
344	generalData['AtomPtrs'] = [cx,ct,cs,cia]
345	if generalData['Type'] =='macromolecular':
346	cx,ct,cs,cia = [6,4,10,12]
347	generalData['AtomPtrs'] = [cx,ct,cs,cia]
348	for atom in atomData:
349	atom[ct] = atom[ct].lower().capitalize() #force to standard form
350	if generalData['AtomTypes'].count(atom[ct]):
351	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
352	elif atom[ct] != 'UNK':
353	Info = G2elem.GetAtomInfo(atom[ct])
354	generalData['AtomTypes'].append(atom[ct])
355	generalData['Z'] = Info['Z']
356	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
357	generalData['BondRadii'].append(Info['Drad'])
358	generalData['AngleRadii'].append(Info['Arad'])
359	generalData['vdWRadii'].append(Info['Vdrad'])
360	if atom[ct] in generalData['Isotope']:
361	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
362	else:
363	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
364	generalData['AtomMass'].append(Info['Mass'])
365	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
366	generalData['Color'].append(Info['Color'])
367	F000X = 0.
368	F000N = 0.
369	for i,elem in enumerate(generalData['AtomTypes']):
370	F000X += generalData['NoAtoms'][elem]*generalData['Z']
371	isotope = generalData['Isotope'][elem]
372	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
373	generalData['F000X'] = F000X
374	generalData['F000N'] = F000N
375
376
377	################################################################################
378	##### General phase routines
379	################################################################################
380
381	def UpdateGeneral():
382
383	''' default dictionary structure for phase data: (taken from GSASII.py)
384	'General':{
385	'Name':PhaseName
386	'Type':'nuclear'
387	'SGData':SGData
388	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
389	'AtomPtrs':[]
390	'Histogram list':['',]
391	'Pawley dmin':1.0}
392	'Atoms':[]
393	'Drawing':{}
394	'''
395
396	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
397	SetupGeneral()
398	generalData = data['General']
399	Map = generalData['Map']
400	Flip = generalData['Flip']
401	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
402
403	def NameSizer():
404
405	def OnPhaseName(event):
406	oldName = generalData['Name']
407	generalData['Name'] = NameTxt.GetValue()
408	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
409	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
410	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
411	#Hmm, need to change phase name key in Reflection Lists for each histogram
412
413	def OnPhaseType(event):
414	if not generalData['AtomTypes']: #can change only if no atoms!
415	generalData['Type'] = TypeTxt.GetValue()
416	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
417	UpdateGeneral() #must use this way!
418	else:
419	TypeTxt.SetValue(generalData['Type'])
420
421	def OnSpaceGroup(event):
422	SpcGp = SGTxt.GetValue()
423	SGErr,SGData = G2spc.SpcGroup(SpcGp)
424	if SGErr:
425	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
426	SGTxt.SetValue(generalData['SGData']['SpGrp'])
427	msg = 'Space Group Error'
428	Style = wx.ICON_EXCLAMATION
429	else:
430	text = G2spc.SGPrint(SGData)
431	generalData['SGData'] = SGData
432	msg = 'Space Group Information'
433	Style = wx.ICON_INFORMATION
434	Text = ''
435	for line in text:
436	Text += line+'\n'
437	wx.MessageBox(Text,caption=msg,style=Style)
438	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
439	UpdateGeneral()
440
441	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
442	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
443	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
444	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
445	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
446	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
447	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
448	if len(data['Atoms']):
449	choices = phaseTypes[:-1]
450	else:
451	choices = phaseTypes
452	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
453	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
454	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
455	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
456	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
457	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
458	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
459	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
460	return nameSizer
461
462	def CellSizer():
463
464	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
465	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
466	[['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])],
467	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
468	[True,True,True,False],[0,1,2,0])],
469	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
470	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
471	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
472	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
473	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
474	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
475	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
476	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
477	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
478
479	def OnCellRef(event):
480	generalData['Cell'][0] = cellRef.GetValue()
481
482	def OnCellChange(event):
483	SGData = generalData['SGData']
484	laue = SGData['SGLaue']
485	if laue == '2/m':
486	laue += SGData['SGUniq']
487	cell = generalData['Cell']
488	Obj = event.GetEventObject()
489	ObjId = cellList.index(Obj.GetId())
490	try:
491	value = max(1.0,float(Obj.GetValue()))
492	except ValueError:
493	if ObjId < 3: #bad cell edge - reset
494	value = controls[6+ObjId]
495	else: #bad angle
496	value = 90.
497	if laue in ['m3','m3m']:
498	cell[1] = cell[2] = cell[3] = value
499	cell[4] = cell[5] = cell[6] = 90.0
500	Obj.SetValue("%.5f"%(cell[1]))
501	elif laue in ['3R','3mR']:
502	if ObjId == 0:
503	cell[1] = cell[2] = cell[3] = value
504	Obj.SetValue("%.5f"%(cell[1]))
505	else:
506	cell[4] = cell[5] = cell[6] = value
507	Obj.SetValue("%.5f"%(cell[4]))
508	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
509	cell[4] = cell[5] = 90.
510	cell[6] = 120.
511	if laue in ['4/m','4/mmm']:
512	cell[6] = 90.
513	if ObjId == 0:
514	cell[1] = cell[2] = value
515	Obj.SetValue("%.5f"%(cell[1]))
516	else:
517	cell[3] = value
518	Obj.SetValue("%.5f"%(cell[3]))
519	elif laue in ['mmm']:
520	cell[ObjId+1] = value
521	cell[4] = cell[5] = cell[6] = 90.
522	Obj.SetValue("%.5f"%(cell[ObjId+1]))
523	elif laue in ['2/m'+'a']:
524	cell[5] = cell[6] = 90.
525	if ObjId != 3:
526	cell[ObjId+1] = value
527	Obj.SetValue("%.5f"%(cell[ObjId+1]))
528	else:
529	cell[4] = value
530	Obj.SetValue("%.3f"%(cell[4]))
531	elif laue in ['2/m'+'b']:
532	cell[4] = cell[6] = 90.
533	if ObjId != 3:
534	cell[ObjId+1] = value
535	Obj.SetValue("%.5f"%(cell[ObjId+1]))
536	else:
537	cell[5] = value
538	Obj.SetValue("%.3f"%(cell[5]))
539	elif laue in ['2/m'+'c']:
540	cell[5] = cell[6] = 90.
541	if ObjId != 3:
542	cell[ObjId+1] = value
543	Obj.SetValue("%.5f"%(cell[ObjId+1]))
544	else:
545	cell[6] = value
546	Obj.SetValue("%.3f"%(cell[6]))
547	else:
548	cell[ObjId+1] = value
549	if ObjId < 3:
550	Obj.SetValue("%.5f"%(cell[1+ObjId]))
551	else:
552	Obj.SetValue("%.3f"%(cell[1+ObjId]))
553	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
554	volVal.SetValue("%.3f"%(cell[7]))
555	generalData['Cell'] = cell
556	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
557	UpdateGeneral()
558
559	cell = generalData['Cell']
560	laue = generalData['SGData']['SGLaue']
561	if laue == '2/m':
562	laue += generalData['SGData']['SGUniq']
563	for cellGUI in cellGUIlist:
564	if laue in cellGUI[0]:
565	useGUI = cellGUI
566	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
567	if PWDR:
568	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
569	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
570	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
571	cellRef.SetValue(cell[0])
572	cellList = []
573	for txt,fmt,ifEdit,Id in useGUI[2]:
574	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
575	if ifEdit: #a,b,c,etc.
576	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
577	style=wx.TE_PROCESS_ENTER)
578	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
579	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
580	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
581	cellList.append(cellVal.GetId())
582	else: #volume
583	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
584	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
585	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
586	return cellSizer
587
588	def ElemSizer():
589
590	def OnIsotope(event):
591	Obj = event.GetEventObject()
592	item = Indx[Obj.GetId()]
593	isotope = Obj.GetValue()
594	generalData['Isotope'][item] = isotope
595	indx = generalData['AtomTypes'].index(item)
596	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
597	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
598	UpdateGeneral()
599
600	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
601	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
602	for elem in generalData['AtomTypes']:
603	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
604	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
605	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
606	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
607	for elem in generalData['AtomTypes']:
608	choices = generalData['Isotopes'][elem].keys()
609	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
610	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
611	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
612	Indx[isoSel.GetId()] = elem
613	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
614	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
615	for elem in generalData['AtomTypes']:
616	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
617	style=wx.TE_READONLY)
618	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
619	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
620	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
621	for wt in generalData['AtomMass']:
622	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
623	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
624	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
625	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
626	for rad in generalData['BondRadii']:
627	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
628	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
629	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
630	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
631	for rad in generalData['AngleRadii']:
632	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
633	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
634	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
635	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
636	for rad in generalData['vdWRadii']:
637	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
638	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
639	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
640	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
641	for R,G,B in generalData['Color']:
642	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
643	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
644	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
645	return elemSizer
646
647	def DenSizer():
648
649	mass = 0.
650	for i,elem in enumerate(generalData['AtomTypes']):
651	mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i]
652	denSizer = wx.BoxSizer(wx.HORIZONTAL)
653	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
654	Volume = generalData['Cell'][7]
655	density = mass/(0.6022137*Volume)
656	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
657	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
658	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
659	if generalData['Type'] == 'macromolecular' and mass > 0.0:
660	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
661	0,wx.ALIGN_CENTER_VERTICAL)
662	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY)
663	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
664	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
665	return denSizer
666
667	def PawleySizer():
668
669	def OnPawleyRef(event):
670	generalData['doPawley'] = pawlRef.GetValue()
671
672	def OnPawleyVal(event):
673	try:
674	dmin = float(pawlVal.GetValue())
675	if 0.25 <= dmin <= 20.:
676	generalData['Pawley dmin'] = dmin
677	except ValueError:
678	pass
679	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
680
681	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
682	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
683	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
684	pawlRef.SetValue(generalData['doPawley'])
685	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
686	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
687	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
688	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
689	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
690	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
691	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
692	return pawleySizer
693
694	def MapSizer():
695
696	def OnMapType(event):
697	Map['MapType'] = mapType.GetValue()
698
699	def OnRefList(event):
700	Map['RefList'] = refList.GetValue()
701
702	def OnResVal(event):
703	try:
704	res = float(mapRes.GetValue())
705	if 0.25 <= res <= 20.:
706	Map['Resolution'] = res
707	except ValueError:
708	pass
709	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
710
711	def OnCutOff(event):
712	try:
713	res = float(cutOff.GetValue())
714	if 1.0 <= res <= 100.:
715	Map['cutOff'] = res
716	except ValueError:
717	pass
718	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
719
720	#patch
721	if 'cutOff' not in Map:
722	Map['cutOff'] = 100.0
723	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
724	refList = data['Histograms'].keys()
725	if not generalData['AtomTypes']:
726	mapTypes = ['Patterson',]
727	Map['MapType'] = 'Patterson'
728	mapSizer = wx.BoxSizer(wx.VERTICAL)
729	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
730	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
731	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
732	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
733	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
734	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
735	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
736	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
737	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
738	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
739	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
740	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
741	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
742	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
743	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
744	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
745	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
746	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
747	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
748	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
749	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
750	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
751	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
752	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
753	return mapSizer
754
755	def FlipSizer():
756
757	def OnRefList(event):
758	Flip['RefList'] = refList.GetValue()
759
760	def OnNormElem(event):
761	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
762	if PE.ShowModal() == wx.ID_OK:
763	Flip['Norm element'] = PE.Elem.strip()
764	normElem.SetLabel(Flip['Norm element'])
765	PE.Destroy()
766
767	def OnResVal(event):
768	try:
769	res = float(flipRes.GetValue())
770	if 0.25 <= res <= 20.:
771	Flip['Resolution'] = res
772	except ValueError:
773	pass
774	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
775
776	def OnkFactor(event):
777	try:
778	res = float(kFactor.GetValue())
779	if 0.1 <= res <= 1.2:
780	Flip['k-factor'] = res
781	except ValueError:
782	pass
783	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
784
785	refList = data['Histograms'].keys()
786	flipSizer = wx.BoxSizer(wx.VERTICAL)
787	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
788	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
789	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
790	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
791	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
792	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
793	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
794	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
795	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
796	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
797	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
798	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
799	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
800	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
801	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
802	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
803	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
804	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
805	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
806	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
807	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
808	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
809	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
810	return flipSizer
811
812	General.DestroyChildren()
813	dataDisplay = wx.Panel(General)
814	mainSizer = wx.BoxSizer(wx.VERTICAL)
815	mainSizer.Add((5,5),0)
816	mainSizer.Add(NameSizer(),0)
817	mainSizer.Add((5,5),0)
818	mainSizer.Add(CellSizer(),0)
819	mainSizer.Add((5,5),0)
820
821	Indx = {}
822	if len(generalData['AtomTypes']):
823	mainSizer.Add(DenSizer())
824	mainSizer.Add((5,5),0)
825	mainSizer.Add(ElemSizer())
826
827	mainSizer.Add((5,5),0)
828	mainSizer.Add(PawleySizer())
829
830	mainSizer.Add((5,5),0)
831	mainSizer.Add(MapSizer())
832
833	mainSizer.Add((5,5),0)
834	mainSizer.Add(FlipSizer())
835
836	dataDisplay.SetSizer(mainSizer)
837	Size = mainSizer.Fit(G2frame.dataFrame)
838	Size[1] += 26 #compensate for status bar
839	dataDisplay.SetSize(Size)
840	G2frame.dataFrame.setSizePosLeft(Size)
841
842	################################################################################
843	##### Atom routines
844	################################################################################
845
846	def FillAtomsGrid():
847
848	G2frame.dataFrame.setSizePosLeft([700,300])
849	generalData = data['General']
850	atomData = data['Atoms']
851	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
852	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT]
853	if atomData:
854	for item in Items:
855	G2frame.dataFrame.AtomsMenu.Enable(item,True)
856	else:
857	for item in Items:
858	G2frame.dataFrame.AtomsMenu.Enable(item,False)
859
860	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
861	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
862	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
863	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
864	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
865	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
866	if generalData['Type'] == 'magnetic':
867	colLabels += ['Mx','My','Mz']
868	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
869	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
870	elif generalData['Type'] == 'macromolecular':
871	colLabels = ['res no','residue','chain'] + colLabels
872	Types = [wg.GRID_VALUE_STRING,
873	wg.GRID_VALUE_CHOICE+AAchoice,
874	wg.GRID_VALUE_STRING] + Types
875	elif generalData['Type'] == 'modulated':
876	Types += []
877	colLabels += []
878
879	def RefreshAtomGrid(event):
880
881	r,c = event.GetRow(),event.GetCol()
882	if r < 0 and c < 0:
883	for row in range(Atoms.GetNumberRows()):
884	Atoms.SelectRow(row,True)
885	if r < 0: #double click on col label! Change all atoms!
886	sel = -1
887	noSkip = True
888	if Atoms.GetColLabelValue(c) == 'refine':
889	Type = generalData['Type']
890	if Type in ['nuclear','macromolecular']:
891	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
892	elif Type in ['magnetic',]:
893	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
894	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
895	if dlg.ShowModal() == wx.ID_OK:
896	sel = dlg.GetSelections()
897	parms = ''
898	for x in sel:
899	parms += choice[x][0]
900	dlg.Destroy()
901	elif Atoms.GetColLabelValue(c) == 'I/A':
902	choice = ['Isotropic','Anisotropic']
903	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
904	if dlg.ShowModal() == wx.ID_OK:
905	sel = dlg.GetSelection()
906	parms = choice[sel][0]
907	dlg.Destroy()
908	elif Atoms.GetColLabelValue(c) == 'Type':
909	choice = generalData['AtomTypes']
910	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
911	if dlg.ShowModal() == wx.ID_OK:
912	sel = dlg.GetSelection()
913	parms = choice[sel]
914	noSkip = False
915	Atoms.ClearSelection()
916	for row in range(Atoms.GetNumberRows()):
917	if parms == atomData[row][c]:
918	Atoms.SelectRow(row,True)
919	dlg.Destroy()
920	SetupGeneral()
921	elif Atoms.GetColLabelValue(c) == 'residue':
922	choice = []
923	for r in range(Atoms.GetNumberRows()):
924	if str(atomData[r][c]) not in choice:
925	choice.append(str(atomData[r][c]))
926	choice.sort()
927	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
928	if dlg.ShowModal() == wx.ID_OK:
929	sel = dlg.GetSelection()
930	parms = choice[sel]
931	noSkip = False
932	Atoms.ClearSelection()
933	for row in range(Atoms.GetNumberRows()):
934	if parms == atomData[row][c]:
935	Atoms.SelectRow(row,True)
936	dlg.Destroy()
937	elif Atoms.GetColLabelValue(c) == 'res no':
938	choice = []
939	for r in range(Atoms.GetNumberRows()):
940	if str(atomData[r][c]) not in choice:
941	choice.append(str(atomData[r][c]))
942	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
943	if dlg.ShowModal() == wx.ID_OK:
944	sel = dlg.GetSelection()
945	parms = choice[sel]
946	noSkip = False
947	Atoms.ClearSelection()
948	for row in range(Atoms.GetNumberRows()):
949	if int(parms) == atomData[row][c]:
950	Atoms.SelectRow(row,True)
951	dlg.Destroy()
952	elif Atoms.GetColLabelValue(c) == 'chain':
953	choice = []
954	for r in range(Atoms.GetNumberRows()):
955	if atomData[r][c] not in choice:
956	choice.append(atomData[r][c])
957	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
958	if dlg.ShowModal() == wx.ID_OK:
959	sel = dlg.GetSelection()
960	parms = choice[sel]
961	noSkip = False
962	Atoms.ClearSelection()
963	for row in range(Atoms.GetNumberRows()):
964	if parms == atomData[row][c]:
965	Atoms.SelectRow(row,True)
966	dlg.Destroy()
967	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
968	pass #& then change all 'I' atoms
969	if sel >= 0 and noSkip:
970	ui = colLabels.index('U11')
971	us = colLabels.index('Uiso')
972	ss = colLabels.index('site sym')
973	for r in range(Atoms.GetNumberRows()):
974	ID = atomData[r][-1]
975	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
976	if parms == 'A': #'I' --> 'A'
977	Uiso = float(Atoms.GetCellValue(r,us))
978	sytsym = atomData[r][ss]
979	CSI = G2spc.GetCSuinel(sytsym)
980	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
981	atomData[r][us] = 0.0
982	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
983	for i in range(6):
984	ci = ui+i
985	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
986	if CSI[2][i]:
987	Atoms.SetCellStyle(r,ci,WHITE,False)
988	else: #'A' --> 'I'
989	Uij = atomData[r][ui:ui+6]
990	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
991	atomData[r][us] = Uiso
992	Atoms.SetCellStyle(r,us,WHITE,False)
993	for i in range(6):
994	ci = ui+i
995	atomData[r][ci] = 0.0
996	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
997	atomData[r][c] = parms
998	if 'Atoms' in data['Drawing']:
999	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1000	FillAtomsGrid()
1001
1002	def ChangeAtomCell(event):
1003
1004	def chkUij(Uij,CSI): #needs to do something!!!
1005	return Uij
1006
1007	r,c = event.GetRow(),event.GetCol()
1008	if r >= 0 and c >= 0:
1009	ID = atomData[r][-1]
1010	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1011	ci = colLabels.index('x')
1012	XYZ = atomData[r][ci:ci+3]
1013	if None in XYZ:
1014	XYZ = [0,0,0]
1015	SScol = colLabels.index('site sym')
1016	Mulcol = colLabels.index('mult')
1017	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1018	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1019	atomData[r][SScol] = Sytsym
1020	atomData[r][Mulcol] = Mult
1021	if atomData[r][colLabels.index('I/A')] == 'A':
1022	ui = colLabels.index('U11')
1023	CSI = G2spc.GetCSuinel(Sytsym)
1024	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1025	for i in range(6):
1026	ci = i+ui
1027	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1028	if CSI[2][i]:
1029	Atoms.SetCellStyle(r,ci,WHITE,False)
1030	SetupGeneral()
1031	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1032	if atomData[r][c] == 'I':
1033	Uij = atomData[r][c+2:c+8]
1034	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1035	Atoms.SetCellStyle(r,c+1,WHITE,False)
1036	Atoms.SetCellTextColour(r,c+1,BLACK)
1037	for i in range(6):
1038	ci = i+colLabels.index('U11')
1039	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1040	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1041	atomData[r][ci] = 0.0
1042	else:
1043	value = atomData[r][c+1]
1044	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1045	atomData[r][c+1] = 0.0
1046	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1047	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1048	for i in range(6):
1049	ci = i+colLabels.index('U11')
1050	atomData[r][ci] = value*CSI[3][i]
1051	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1052	Atoms.SetCellTextColour(r,ci,BLACK)
1053	if CSI[2][i]:
1054	Atoms.SetCellStyle(r,ci,WHITE,False)
1055	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1056	value = atomData[r][c]
1057	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1058	iUij = CSI[0][c-colLabels.index('U11')]
1059	for i in range(6):
1060	if iUij == CSI[0][i]:
1061	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1062	if 'Atoms' in data['Drawing']:
1063	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1064	FindBondsDraw()
1065
1066	def AtomTypeSelect(event):
1067	r,c = event.GetRow(),event.GetCol()
1068	if Atoms.GetColLabelValue(c) == 'Type':
1069	PE = G2elemGUI.PickElement(G2frame)
1070	if PE.ShowModal() == wx.ID_OK:
1071	if PE.Elem not in 'None':
1072	atomData[r][c] = PE.Elem.strip()
1073	name = atomData[r][c]
1074	if len(name) in [2,4]:
1075	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1076	else:
1077	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1078	PE.Destroy()
1079	SetupGeneral()
1080	FillAtomsGrid()
1081	value = Atoms.GetCellValue(r,c)
1082	atomData[r][c] = value
1083	ID = atomData[r][-1]
1084	if 'Atoms' in data['Drawing']:
1085	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1086	SetupGeneral()
1087	else:
1088	event.Skip()
1089
1090	def RowSelect(event):
1091	r,c = event.GetRow(),event.GetCol()
1092	if r < 0 and c < 0:
1093	if Atoms.IsSelection():
1094	Atoms.ClearSelection()
1095	elif c < 0: #only row clicks
1096	if event.ControlDown():
1097	if r in Atoms.GetSelectedRows():
1098	Atoms.DeselectRow(r)
1099	else:
1100	Atoms.SelectRow(r,True)
1101	elif event.ShiftDown():
1102	for row in range(r+1):
1103	Atoms.SelectRow(row,True)
1104	else:
1105	Atoms.ClearSelection()
1106	Atoms.SelectRow(r,True)
1107
1108	def ChangeSelection(event):
1109	r,c = event.GetRow(),event.GetCol()
1110	if r < 0 and c < 0:
1111	Atoms.ClearSelection()
1112	if c < 0:
1113	if r in Atoms.GetSelectedRows():
1114	Atoms.DeselectRow(r)
1115	else:
1116	Atoms.SelectRow(r,True)
1117	if r < 0:
1118	if c in Atoms.GetSelectedCols():
1119	Atoms.DeselectCol(c)
1120	else:
1121	Atoms.SelectCol(c,True)
1122
1123	SGData = data['General']['SGData']
1124	if SGData['SGPolax']:
1125	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1126	table = []
1127	rowLabels = []
1128	for i,atom in enumerate(atomData):
1129	table.append(atom)
1130	rowLabels.append(str(i))
1131	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1132	Atoms.SetTable(atomTable, True)
1133	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1134	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1135	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1136	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1137	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1138	Atoms.SetMargins(0,0)
1139	Atoms.AutoSizeColumns(False)
1140	colType = colLabels.index('Type')
1141	colSS = colLabels.index('site sym')
1142	colIA = colLabels.index('I/A')
1143	colU11 = colLabels.index('U11')
1144	colUiso = colLabels.index('Uiso')
1145	for i in range(colU11-1,colU11+6):
1146	Atoms.SetColSize(i,50)
1147	for row in range(Atoms.GetNumberRows()):
1148	Atoms.SetReadOnly(row,colType,True)
1149	Atoms.SetReadOnly(row,colSS,True) #site sym
1150	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1151	if Atoms.GetCellValue(row,colIA) == 'A':
1152	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1153	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1154	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1155	for i in range(6):
1156	ci = colU11+i
1157	Atoms.SetCellTextColour(row,ci,BLACK)
1158	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1159	if CSI[2][i]:
1160	Atoms.SetCellStyle(row,ci,WHITE,False)
1161	else:
1162	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1163	Atoms.SetCellTextColour(row,colUiso,BLACK)
1164	for i in range(6):
1165	ci = colU11+i
1166	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1167	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1168
1169	def OnAtomAdd(event):
1170	AtomAdd(0,0,0)
1171	FillAtomsGrid()
1172	event.StopPropagation()
1173
1174	def OnAtomTestAdd(event):
1175	try:
1176	drawData = data['Drawing']
1177	x,y,z = drawData['testPos'][0]
1178	AtomAdd(x,y,z)
1179	except:
1180	AtomAdd(0,0,0)
1181	FillAtomsGrid()
1182	event.StopPropagation()
1183
1184	def AtomAdd(x,y,z,El='H'):
1185	atomData = data['Atoms']
1186	generalData = data['General']
1187	Ncol = Atoms.GetNumberCols()
1188	atId = ran.randint(0,sys.maxint)
1189	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1190	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1191	if generalData['Type'] == 'macromolecular':
1192	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1193	elif generalData['Type'] == 'nuclear':
1194	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1195	elif generalData['Type'] == 'magnetic':
1196	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1197	SetupGeneral()
1198	if 'Atoms' in data['Drawing']:
1199	DrawAtomAdd(data['Drawing'],atomData[-1])
1200	G2plt.PlotStructure(G2frame,data)
1201
1202	def OnAtomInsert(event):
1203	AtomInsert(0,0,0)
1204	FillAtomsGrid()
1205	event.StopPropagation()
1206
1207	def OnAtomTestInsert(event):
1208	if 'Drawing' in data:
1209	drawData = data['Drawing']
1210	x,y,z = drawData['testPos'][0]
1211	AtomAdd(x,y,z)
1212	FillAtomsGrid()
1213	event.StopPropagation()
1214
1215	def AtomInsert(x,y,z):
1216	indx = Atoms.GetSelectedRows()
1217	if indx:
1218	indx = indx[0]
1219	atomData = data['Atoms']
1220	generalData = data['General']
1221	Ncol = Atoms.GetNumberCols()
1222	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1223	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1224	atId = ran.randint(0,sys.maxint)
1225	if generalData['Type'] == 'macromolecular':
1226	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1227	elif generalData['Type'] == 'nuclear':
1228	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1229	elif generalData['Type'] == 'magnetic':
1230	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])
1231	SetupGeneral()
1232
1233	def AtomDelete(event):
1234	indx = Atoms.GetSelectedRows()
1235	IDs = []
1236	if indx:
1237	atomData = data['Atoms']
1238	indx.reverse()
1239	for ind in indx:
1240	atom = atomData[ind]
1241	IDs.append(atom[-1])
1242	del atomData[ind]
1243	if 'Atoms' in data['Drawing']:
1244	DrawAtomsDeleteByIDs(IDs)
1245	FillAtomsGrid()
1246	G2plt.PlotStructure(G2frame,data)
1247	SetupGeneral()
1248	event.StopPropagation()
1249
1250	def AtomRefine(event):
1251	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1252	c = colLabels.index('refine')
1253	indx = Atoms.GetSelectedRows()
1254	if indx:
1255	atomData = data['Atoms']
1256	generalData = data['General']
1257	Type = generalData['Type']
1258	if Type in ['nuclear','macromolecular']:
1259	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1260	elif Type == 'magnetic':
1261	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1262	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1263	if dlg.ShowModal() == wx.ID_OK:
1264	sel = dlg.GetSelections()
1265	parms = ''
1266	for x in sel:
1267	parms += choice[x][0]
1268	for r in indx:
1269	atomData[r][c] = parms
1270	Atoms.ForceRefresh()
1271	dlg.Destroy()
1272
1273	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1274	indx = Atoms.GetSelectedRows()
1275	if indx:
1276	atomData = data['Atoms']
1277	generalData = data['General']
1278	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1279	choices = ['Type','x','y','z','frac','I/A','Uiso']
1280	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1281	if dlg.ShowModal() == wx.ID_OK:
1282	sel = dlg.GetSelection()
1283	parm = choices[sel]
1284	cid = colLabels.index(parm)
1285	dlg.Destroy()
1286	if parm in ['Type']:
1287	dlg = G2elemGUI.PickElement(G2frame)
1288	if dlg.ShowModal() == wx.ID_OK:
1289	if dlg.Elem not in ['None']:
1290	El = dlg.Elem.strip()
1291	for r in indx:
1292	atomData[r][cid] = El
1293	if len(El) in [2,4]:
1294	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1295	else:
1296	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1297	SetupGeneral()
1298	if 'Atoms' in data['Drawing']:
1299	for r in indx:
1300	ID = atomData[r][-1]
1301	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1302	FillAtomsGrid()
1303	dlg.Destroy()
1304	elif parm in ['I/A']:
1305	choices = ['Isotropic','Anisotropic']
1306	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1307	if dlg.ShowModal() == wx.ID_OK:
1308	sel = dlg.GetSelection()
1309	parm = choices[sel][0]
1310	for r in indx:
1311	atomData[r][cid] = parm
1312	FillAtomsGrid()
1313	dlg.Destroy()
1314	elif parm in ['frac','Uiso']:
1315	limits = [0.,1.]
1316	val = 1.0
1317	if parm in ['Uiso']:
1318	limits = [0.,0.25]
1319	val = 0.01
1320	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1321	if dlg.ShowModal() == wx.ID_OK:
1322	parm = dlg.GetValue()
1323	for r in indx:
1324	atomData[r][cid] = parm
1325	SetupGeneral()
1326	FillAtomsGrid()
1327	dlg.Destroy()
1328	elif parm in ['x','y','z']:
1329	limits = [-1.,1.]
1330	val = 0.
1331	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1332	if dlg.ShowModal() == wx.ID_OK:
1333	parm = dlg.GetValue()
1334	for r in indx:
1335	atomData[r][cid] += parm
1336	SetupGeneral()
1337	FillAtomsGrid()
1338	dlg.Destroy()
1339
1340	def AtomTransform(event):
1341	indx = Atoms.GetSelectedRows()
1342	if indx:
1343	generalData = data['General']
1344	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1345	cx = colLabels.index('x')
1346	cuia = colLabels.index('I/A')
1347	cuij = colLabels.index('U11')
1348	css = colLabels.index('site sym')
1349	atomData = data['Atoms']
1350	generalData = data['General']
1351	SGData = generalData['SGData']
1352	dlg = SymOpDialog(G2frame,SGData,True)
1353	try:
1354	if dlg.ShowModal() == wx.ID_OK:
1355	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1356	Cell = np.array(Cell)
1357	cent = SGData['SGCen'][Cent]
1358	M,T = SGData['SGOps'][Opr]
1359	for ind in indx:
1360	XYZ = np.array(atomData[ind][cx:cx+3])
1361	XYZ = np.inner(M,XYZ)+T
1362	if Inv:
1363	XYZ = -XYZ
1364	XYZ = XYZ+cent+Cell
1365	if New:
1366	atom = copy.copy(atomData[ind])
1367	else:
1368	atom = atomData[ind]
1369	atom[cx:cx+3] = XYZ
1370	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1371	if atom[cuia] == 'A':
1372	Uij = atom[cuij:cuij+6]
1373	U = G2spc.Uij2U(Uij)
1374	U = np.inner(np.inner(M,U),M)
1375	Uij = G2spc.U2Uij(U)
1376	atom[cuij:cuij+6] = Uij
1377	if New:
1378	atomData.append(atom)
1379	finally:
1380	dlg.Destroy()
1381	Atoms.ClearSelection()
1382	if New:
1383	FillAtomsGrid()
1384	else:
1385	Atoms.ForceRefresh()
1386
1387	def OnDistAngle(event):
1388	indx = Atoms.GetSelectedRows()
1389	Oxyz = []
1390	xyz = []
1391	DisAglData = {}
1392	DisAglCtls = {}
1393	if indx:
1394	generalData = data['General']
1395	DisAglData['OrigIndx'] = indx
1396	if 'DisAglCtls' in generalData:
1397	DisAglCtls = generalData['DisAglCtls']
1398	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1399	if dlg.ShowModal() == wx.ID_OK:
1400	DisAglCtls = dlg.GetData()
1401	dlg.Destroy()
1402	generalData['DisAglCtls'] = DisAglCtls
1403	atomData = data['Atoms']
1404	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1405	cx = colLabels.index('x')
1406	cn = colLabels.index('Name')
1407	for i,atom in enumerate(atomData):
1408	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1409	if i in indx:
1410	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1411	DisAglData['OrigAtoms'] = Oxyz
1412	DisAglData['TargAtoms'] = xyz
1413	generalData = data['General']
1414	DisAglData['SGData'] = generalData['SGData']
1415	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1416	if 'pId' in data:
1417	DisAglData['pId'] = data['pId']
1418	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1419	G2str.DistAngle(DisAglCtls,DisAglData)
1420
1421	################################################################################
1422	#Structure drawing GUI stuff
1423	################################################################################
1424
1425	def SetupDrawingData():
1426	generalData = data['General']
1427	atomData = data['Atoms']
1428	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1429	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1430	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1431	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1432	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1433	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,
1434	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1435	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1436	'showABC':True,'selectedAtoms':[],'Atoms':[],'Rotation':[0.0,0.0,0.0,[]],
1437	'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]}
1438	try:
1439	drawingData = data['Drawing']
1440	except KeyError:
1441	data['Drawing'] = {}
1442	drawingData = data['Drawing']
1443	if not drawingData: #fill with defaults if empty
1444	drawingData.update(defaultDrawing)
1445	if 'contourLevel' not in drawingData:
1446	drawingData['contourLevel'] = 1.
1447	cx,ct,cs,ci = [0,0,0,0]
1448	if generalData['Type'] == 'nuclear':
1449	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1450	elif generalData['Type'] == 'macromolecular':
1451	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1452	elif generalData['Type'] == 'magnetic':
1453	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1454	# elif generalData['Type'] == 'modulated':
1455	# ????? for future
1456	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1457	if not drawingData.get('Atoms'):
1458	for atom in atomData:
1459	DrawAtomAdd(drawingData,atom)
1460	data['Drawing'] = drawingData
1461
1462	def MakeDrawAtom(atom,oldatom=None):
1463	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1464	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1465	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1466	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1467	generalData = data['General']
1468	SGData = generalData['SGData']
1469	if generalData['Type'] == 'nuclear':
1470	if oldatom:
1471	opr = oldatom[5]
1472	if atom[9] == 'A':
1473	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1474	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1475	else:
1476	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1477	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1478	else:
1479	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1480	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1481	ct,cs = [1,8] #type & color
1482	elif generalData['Type'] == 'macromolecular':
1483	try:
1484	oneLetter = AA3letter.index(atom[1])
1485	except ValueError:
1486	oneLetter = -1
1487	atomInfo = [[atom[1].strip()+atom[0],]+
1488	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1489	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1490	ct,cs = [4,11] #type & color
1491	elif generalData['Type'] == 'magnetic':
1492	if oldatom:
1493	atomInfo = [atom[:2]+oldatom[3:]][0]
1494	else:
1495	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1496	ct,cs = [1,8] #type & color
1497	# elif generalData['Type'] == 'modulated':
1498	# ????? for future
1499	atNum = generalData['AtomTypes'].index(atom[ct])
1500	atomInfo[cs] = list(generalData['Color'][atNum])
1501	return atomInfo
1502
1503	def DrawAtomAdd(drawingData,atom):
1504	drawingData['Atoms'].append(MakeDrawAtom(atom))
1505
1506	def DrawAtomsReplaceByID(drawingData,atom,ID):
1507	IDs = [ID,]
1508	atomData = drawingData['Atoms']
1509	indx = FindAtomIndexByIDs(atomData,IDs)
1510	for ind in indx:
1511	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1512
1513	def OnRestraint(event):
1514	indx = drawAtoms.GetSelectedRows()
1515	restData = G2frame.PatternTree.GetItemPyData(
1516	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1517	drawingData = data['Drawing']
1518	generalData = data['General']
1519	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1520	cx,ct,cs,ci = drawingData['atomPtrs']
1521	atomData = drawingData['Atoms']
1522	atNames = []
1523	atXYZ = []
1524	atSymOp = []
1525	atIndx = []
1526	for item in indx:
1527	atNames.append(atomData[item][ct-1])
1528	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1529	atSymOp.append(atomData[item][cs-1])
1530	atIndx.append(atomData[item][ci])
1531	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1532	try:
1533	bondData = restData[PhaseName]['Bond']
1534	except KeyError:
1535	bondData = {'wtFactor':1.0,'Bonds':[]}
1536	restData[PhaseName] = {}
1537	restData[PhaseName]['Bond'] = bondData
1538	dist = G2mth.getRestDist(atXYZ,Amat)
1539	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1540	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1541	try:
1542	angleData = restData[PhaseName]['Angle']
1543	except KeyError:
1544	angleData = {'wtFactor':1.0,'Angles':[]}
1545	restData[PhaseName] = {}
1546	restData[PhaseName]['Angle'] = angleData
1547	angle = G2mth.getRestAngle(atXYZ,Amat)
1548	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1549	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1550	try:
1551	planeData = restData[PhaseName]['Plane']
1552	except KeyError:
1553	planeData = {'wtFactor':1.0,'Planes':[]}
1554	restData[PhaseName] = {}
1555	restData[PhaseName]['Plane'] = planeData
1556	plane = G2mth.getRestPlane(atXYZ,Amat)
1557	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1558	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1559	try:
1560	chiralData = restData[PhaseName]['Chiral']
1561	except KeyError:
1562	chiralData = {'wtFactor':1.0,'Volumes':[]}
1563	restData[PhaseName] = {}
1564	restData[PhaseName]['Chiral'] = chiralData
1565	volume = G2mth.getRestChiral(atXYZ,Amat)
1566	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1567	else:
1568	print '**** ERROR wrong number of atoms selected for this restraint'
1569	return
1570	G2frame.PatternTree.SetItemPyData(
1571	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1572
1573	################################################################################
1574	##### Atom draw routines
1575	################################################################################
1576
1577	def UpdateDrawAtoms():
1578	generalData = data['General']
1579	SetupDrawingData()
1580	drawingData = data['Drawing']
1581	cx,ct,cs,ci = drawingData['atomPtrs']
1582	atomData = drawingData['Atoms']
1583	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1584	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1585	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1586	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1587	labelChoice = [' ','type','name','number']
1588	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1589	if generalData['Type'] == 'macromolecular':
1590	colLabels = ['Residue','1-letter','Chain'] + colLabels
1591	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1592	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1593	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1594	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1595	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1596	# elif generalData['Type'] == 'modulated':
1597	# Types += []
1598	# colLabels += []
1599
1600	def RefreshAtomGrid(event):
1601
1602	def SetChoice(name,c,n=0):
1603	choice = []
1604	for r in range(len(atomData)):
1605	if n:
1606	srchStr = str(atomData[r][c][:n])
1607	else:
1608	srchStr = str(atomData[r][c])
1609	if srchStr not in choice:
1610	if n:
1611	choice.append(str(atomData[r][c][:n]))
1612	else:
1613	choice.append(str(atomData[r][c]))
1614	choice.sort()
1615
1616	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1617	if dlg.ShowModal() == wx.ID_OK:
1618	sel = dlg.GetSelections()
1619	parms = []
1620	for x in sel:
1621	parms.append(choice[x])
1622	noSkip = False
1623	drawAtoms.ClearSelection()
1624	drawingData['selectedAtoms'] = []
1625	for row in range(len(atomData)):
1626	test = atomData[row][c]
1627	if n:
1628	test = test[:n]
1629	if test in parms:
1630	drawAtoms.SelectRow(row,True)
1631	drawingData['selectedAtoms'].append(row)
1632	G2plt.PlotStructure(G2frame,data)
1633	dlg.Destroy()
1634
1635	r,c = event.GetRow(),event.GetCol()
1636	if r < 0 and c < 0:
1637	for row in range(drawAtoms.GetNumberRows()):
1638	drawingData['selectedAtoms'].append(row)
1639	drawAtoms.SelectRow(row,True)
1640	elif r < 0: #dclick on col label
1641	sel = -1
1642	Parms = False
1643	noSkip = True
1644	if drawAtoms.GetColLabelValue(c) == 'Style':
1645	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1646	if dlg.ShowModal() == wx.ID_OK:
1647	sel = dlg.GetSelection()
1648	parms = styleChoice[sel]
1649	for r in range(len(atomData)):
1650	atomData[r][c] = parms
1651	drawAtoms.SetCellValue(r,c,parms)
1652	FindBondsDraw()
1653	G2plt.PlotStructure(G2frame,data)
1654	dlg.Destroy()
1655	elif drawAtoms.GetColLabelValue(c) == 'Label':
1656	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1657	if dlg.ShowModal() == wx.ID_OK:
1658	sel = dlg.GetSelection()
1659	parms = labelChoice[sel]
1660	for r in range(len(atomData)):
1661	atomData[r][c] = parms
1662	drawAtoms.SetCellValue(r,c,parms)
1663	dlg.Destroy()
1664	elif drawAtoms.GetColLabelValue(c) == 'Color':
1665	dlg = wx.ColourDialog(G2frame)
1666	if dlg.ShowModal() == wx.ID_OK:
1667	color = dlg.GetColourData().GetColour()
1668	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1669	attr.SetReadOnly(True)
1670	attr.SetBackgroundColour(color)
1671	for r in range(len(atomData)):
1672	atomData[r][c] = color
1673	drawingData['Atoms'][r][c] = color
1674	drawAtoms.SetAttr(r,c,attr)
1675	UpdateDrawAtoms()
1676	dlg.Destroy()
1677	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1678	SetChoice('Residue',c,3)
1679	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1680	SetChoice('1-letter',c,1)
1681	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1682	SetChoice('Chain',c)
1683	elif drawAtoms.GetColLabelValue(c) == 'Name':
1684	SetChoice('Name',c)
1685	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1686	SetChoice('Name',c)
1687	elif drawAtoms.GetColLabelValue(c) == 'Type':
1688	SetChoice('Type',c)
1689	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1690	drawAtoms.ClearSelection()
1691	else:
1692	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1693	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1694	FindBondsDraw()
1695	elif drawAtoms.GetColLabelValue(c) == 'Color':
1696	color = atomData[r][c]
1697	colors = wx.ColourData()
1698	colors.SetChooseFull(True)
1699	colors.SetCustomColour(0,color)
1700	colors.SetColour(color)
1701	dlg = wx.ColourDialog(G2frame,colors)
1702	dlg.GetColourData().SetCustomColour(0,color)
1703	if dlg.ShowModal() == wx.ID_OK:
1704	color = dlg.GetColourData().GetColour()
1705	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1706	attr.SetReadOnly(True)
1707	attr.SetBackgroundColour(color)
1708	atomData[r][c] = color
1709	drawingData['Atoms'][r][c] = color
1710	drawAtoms.SetAttr(i,cs+2,attr)
1711	dlg.Destroy()
1712	event.StopPropagation()
1713	UpdateDrawAtoms()
1714	G2plt.PlotStructure(G2frame,data)
1715
1716	def RowSelect(event):
1717	r,c = event.GetRow(),event.GetCol()
1718	if r < 0 and c < 0:
1719	if drawAtoms.IsSelection():
1720	drawAtoms.ClearSelection()
1721	elif c < 0: #only row clicks
1722	if event.ControlDown():
1723	if r in drawAtoms.GetSelectedRows():
1724	drawAtoms.DeselectRow(r)
1725	else:
1726	drawAtoms.SelectRow(r,True)
1727	elif event.ShiftDown():
1728	for row in range(r+1):
1729	drawAtoms.SelectRow(row,True)
1730	else:
1731	drawAtoms.ClearSelection()
1732	drawAtoms.SelectRow(r,True)
1733	drawingData['selectedAtoms'] = []
1734	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1735	G2plt.PlotStructure(G2frame,data)
1736
1737	table = []
1738	rowLabels = []
1739	for i,atom in enumerate(drawingData['Atoms']):
1740	table.append(atom[:colLabels.index('I/A')+1])
1741	rowLabels.append(str(i))
1742
1743	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1744	drawAtoms.SetTable(atomTable, True)
1745	drawAtoms.SetMargins(0,0)
1746	drawAtoms.AutoSizeColumns(True)
1747	drawAtoms.SetColSize(colLabels.index('Style'),80)
1748	drawAtoms.SetColSize(colLabels.index('Color'),50)
1749	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1750	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1751	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1752	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1753	for i,atom in enumerate(drawingData['Atoms']):
1754	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1755	attr.SetReadOnly(True)
1756	attr.SetBackgroundColour(atom[cs+2])
1757	drawAtoms.SetAttr(i,cs+2,attr)
1758	drawAtoms.SetCellValue(i,cs+2,'')
1759	indx = drawingData['selectedAtoms']
1760	if indx:
1761	for r in range(len(atomData)):
1762	if r in indx:
1763	drawAtoms.SelectRow(r)
1764	for c in range(len(colLabels)):
1765	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1766	attr.SetReadOnly(True)
1767	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1768	if colLabels[c] not in ['Style','Label','Color']:
1769	drawAtoms.SetColAttr(c,attr)
1770	G2frame.dataFrame.setSizePosLeft([600,300])
1771
1772	FindBondsDraw()
1773	drawAtoms.ClearSelection()
1774	G2plt.PlotStructure(G2frame,data)
1775
1776	def DrawAtomStyle(event):
1777	indx = drawAtoms.GetSelectedRows()
1778	if indx:
1779	generalData = data['General']
1780	atomData = data['Drawing']['Atoms']
1781	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1782	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1783	if generalData['Type'] == 'macromolecular':
1784	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1785	'backbone','ribbons','schematic']
1786	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1787	if dlg.ShowModal() == wx.ID_OK:
1788	sel = dlg.GetSelection()
1789	parms = styleChoice[sel]
1790	for r in indx:
1791	atomData[r][cs] = parms
1792	drawAtoms.SetCellValue(r,cs,parms)
1793	dlg.Destroy()
1794	FindBondsDraw()
1795	drawAtoms.ClearSelection()
1796	G2plt.PlotStructure(G2frame,data)
1797
1798	def DrawAtomLabel(event):
1799	indx = drawAtoms.GetSelectedRows()
1800	if indx:
1801	generalData = data['General']
1802	atomData = data['Drawing']['Atoms']
1803	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1804	styleChoice = [' ','type','name','number']
1805	if generalData['Type'] == 'macromolecular':
1806	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1807	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1808	if dlg.ShowModal() == wx.ID_OK:
1809	sel = dlg.GetSelection()
1810	parms = styleChoice[sel]
1811	for r in indx:
1812	atomData[r][cs+1] = parms
1813	drawAtoms.SetCellValue(r,cs+1,parms)
1814	dlg.Destroy()
1815	drawAtoms.ClearSelection()
1816	G2plt.PlotStructure(G2frame,data)
1817
1818	def DrawAtomColor(event):
1819
1820	indx = drawAtoms.GetSelectedRows()
1821	if indx:
1822	if len(indx) > 1:
1823	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1824	else:
1825	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1826	generalData = data['General']
1827	atomData = data['Drawing']['Atoms']
1828	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1829	atmColors = []
1830	atmTypes = []
1831	for r in indx:
1832	if atomData[r][cs+2] not in atmColors:
1833	atmColors.append(atomData[r][cs+2])
1834	atmTypes.append(atomData[r][ct])
1835	if len(atmColors) > 16:
1836	break
1837	colors = wx.ColourData()
1838	colors.SetChooseFull(True)
1839	for i,color in enumerate(atmColors):
1840	colors.SetCustomColour(i,color)
1841	dlg = wx.ColourDialog(G2frame,colors)
1842	if dlg.ShowModal() == wx.ID_OK:
1843	for i in range(len(atmColors)):
1844	atmColors[i] = dlg.GetColourData().GetCustomColour(i)
1845	colorDict = dict(zip(atmTypes,atmColors))
1846	for r in indx:
1847	color = colorDict[atomData[r][ct]]
1848	atomData[r][cs+2] = color
1849	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1850	attr.SetBackgroundColour(color)
1851	drawAtoms.SetAttr(r,cs+2,attr)
1852	data['Drawing']['Atoms'][r][cs+2] = color
1853	drawAtoms.ClearSelection()
1854	dlg.Destroy()
1855	G2frame.dataFrame.SetStatusText('')
1856	G2plt.PlotStructure(G2frame,data)
1857
1858	def ResetAtomColors(event):
1859	generalData = data['General']
1860	atomData = data['Drawing']['Atoms']
1861	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1862	for atom in atomData:
1863	atNum = generalData['AtomTypes'].index(atom[ct])
1864	atom[cs+2] = list(generalData['Color'][atNum])
1865	UpdateDrawAtoms()
1866	drawAtoms.ClearSelection()
1867	G2plt.PlotStructure(G2frame,data)
1868
1869	def SetViewPoint(event):
1870	indx = drawAtoms.GetSelectedRows()
1871	if indx:
1872	atomData = data['Drawing']['Atoms']
1873	cx = data['Drawing']['atomPtrs'][0]
1874	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
1875	drawAtoms.ClearSelection() #do I really want to do this?
1876	G2plt.PlotStructure(G2frame,data)
1877
1878	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
1879	cx = data['Drawing']['atomPtrs'][0]
1880	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
1881	return False
1882	else:
1883	return True
1884
1885	def AddSymEquiv(event):
1886	indx = drawAtoms.GetSelectedRows()
1887	indx.sort()
1888	if indx:
1889	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1890	cx = colLabels.index('x')
1891	cuia = colLabels.index('I/A')
1892	cuij = cuia+2
1893	atomData = data['Drawing']['Atoms']
1894	generalData = data['General']
1895	SGData = generalData['SGData']
1896	dlg = SymOpDialog(G2frame,SGData,False)
1897	try:
1898	if dlg.ShowModal() == wx.ID_OK:
1899	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1900	Cell = np.array(Cell)
1901	cent = SGData['SGCen'][Cent]
1902	M,T = SGData['SGOps'][Opr]
1903	for ind in indx:
1904	XYZ = np.array(atomData[ind][cx:cx+3])
1905	XYZ = np.inner(M,XYZ)+T
1906	if Inv:
1907	XYZ = -XYZ
1908	XYZ = XYZ+cent+Cell
1909	if noDuplicate(XYZ,atomData):
1910	atom = copy.copy(atomData[ind])
1911	atom[cx:cx+3] = XYZ
1912	atomOp = atom[cx+3]
1913	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1914	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1915	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1916	if atom[cuia] == 'A':
1917	Uij = atom[cuij:cuij+6]
1918	U = G2spc.Uij2U(Uij)
1919	U = np.inner(np.inner(M,U),M)
1920	Uij = G2spc.U2Uij(U)
1921	atom[cuij:cuij+6] = Uij
1922	atomData.append(atom)
1923	finally:
1924	dlg.Destroy()
1925	UpdateDrawAtoms()
1926	drawAtoms.ClearSelection()
1927	G2plt.PlotStructure(G2frame,data)
1928
1929	def TransformSymEquiv(event):
1930	indx = drawAtoms.GetSelectedRows()
1931	indx.sort()
1932	if indx:
1933	atomData = data['Drawing']['Atoms']
1934	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1935	cx = colLabels.index('x')
1936	cuia = colLabels.index('I/A')
1937	cuij = cuia+2
1938	atomData = data['Drawing']['Atoms']
1939	generalData = data['General']
1940	SGData = generalData['SGData']
1941	dlg = SymOpDialog(G2frame,SGData,False)
1942	try:
1943	if dlg.ShowModal() == wx.ID_OK:
1944	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1945	Cell = np.array(Cell)
1946	cent = SGData['SGCen'][Cent]
1947	M,T = SGData['SGOps'][Opr]
1948	for ind in indx:
1949	XYZ = np.array(atomData[ind][cx:cx+3])
1950	XYZ = np.inner(M,XYZ)+T
1951	if Inv:
1952	XYZ = -XYZ
1953	XYZ = XYZ+cent+Cell
1954	atom = atomData[ind]
1955	atom[cx:cx+3] = XYZ
1956	atomOp = atom[cx+3]
1957	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1958	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1959	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1960	if atom[cuia] == 'A':
1961	Uij = atom[cuij:cuij+6]
1962	U = G2spc.Uij2U(Uij)
1963	U = np.inner(np.inner(M,U),M)
1964	Uij = G2spc.U2Uij(U)
1965	atom[cuij:cuij+6] = Uij
1966	data['Drawing']['Atoms'] = atomData
1967	finally:
1968	dlg.Destroy()
1969	UpdateDrawAtoms()
1970	drawAtoms.ClearSelection()
1971	G2plt.PlotStructure(G2frame,data)
1972
1973	def FillCoordSphere(event):
1974	generalData = data['General']
1975	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1976	radii = generalData['BondRadii']
1977	atomTypes = generalData['AtomTypes']
1978	try:
1979	indH = atomTypes.index('H')
1980	radii[indH] = 0.5
1981	except:
1982	pass
1983	indx = drawAtoms.GetSelectedRows()
1984	if indx:
1985	indx.sort()
1986	atomData = data['Drawing']['Atoms']
1987	numAtoms = len(atomData)
1988	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1989	generalData = data['General']
1990	SGData = generalData['SGData']
1991	cellArray = G2lat.CellBlock(1)
1992	for ind in indx:
1993	atomA = atomData[ind]
1994	xyzA = np.array(atomA[cx:cx+3])
1995	indA = atomTypes.index(atomA[ct])
1996	for atomB in atomData[:numAtoms]:
1997	indB = atomTypes.index(atomB[ct])
1998	sumR = radii[indA]+radii[indB]
1999	xyzB = np.array(atomB[cx:cx+3])
2000	for xyz in cellArray+xyzB:
2001	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2002	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2003	if noDuplicate(xyz,atomData):
2004	oprB = atomB[cx+3]
2005	C = xyz-xyzB
2006	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2007	newAtom = atomB[:]
2008	newAtom[cx:cx+3] = xyz
2009	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2010	atomData.append(newAtom)
2011	data['Drawing']['Atoms'] = atomData
2012	UpdateDrawAtoms()
2013	drawAtoms.ClearSelection()
2014	G2plt.PlotStructure(G2frame,data)
2015
2016	def FillUnitCell(event):
2017	indx = drawAtoms.GetSelectedRows()
2018	indx.sort()
2019	if indx:
2020	atomData = data['Drawing']['Atoms']
2021	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2022	cx = colLabels.index('x')
2023	cuia = colLabels.index('I/A')
2024	cuij = cuia+2
2025	generalData = data['General']
2026	SGData = generalData['SGData']
2027	for ind in indx:
2028	atom = atomData[ind]
2029	XYZ = np.array(atom[cx:cx+3])
2030	if atom[cuia] == 'A':
2031	Uij = atom[cuij:cuij+6]
2032	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2033	for item in result:
2034	atom = copy.copy(atomData[ind])
2035	atom[cx:cx+3] = item[0]
2036	atom[cx+3] = str(item[2])+'+' \
2037	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2038	atom[cuij:cuij+6] = item[1]
2039	Opp = G2spc.Opposite(item[0])
2040	for xyz in Opp:
2041	if noDuplicate(xyz,atomData):
2042	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2043	cell = '1'+'+'+ \
2044	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2045	atom[cx:cx+3] = xyz
2046	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2047	atomData.append(atom[:])
2048	else:
2049	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2050	for item in result:
2051	atom = copy.copy(atomData[ind])
2052	atom[cx:cx+3] = item[0]
2053	atom[cx+3] = str(item[1])+'+' \
2054	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2055	Opp = G2spc.Opposite(item[0])
2056	for xyz in Opp:
2057	if noDuplicate(xyz,atomData):
2058	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2059	cell = '1'+'+'+ \
2060	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2061	atom[cx:cx+3] = xyz
2062	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2063	atomData.append(atom[:])
2064	data['Drawing']['Atoms'] = atomData
2065	UpdateDrawAtoms()
2066	drawAtoms.ClearSelection()
2067	G2plt.PlotStructure(G2frame,data)
2068
2069	def FindBondsToo(): #works but slow for large structures - keep as reference
2070	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2071	atomData = data['Drawing']['Atoms']
2072	generalData = data['General']
2073	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2074	radii = generalData['BondRadii']
2075	atomTypes = generalData['AtomTypes']
2076	try:
2077	indH = atomTypes.index('H')
2078	radii[indH] = 0.5
2079	except:
2080	pass
2081	for atom in atomData:
2082	atom[-1] = []
2083	Atoms = []
2084	for i,atom in enumerate(atomData):
2085	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2086	for atomA in Atoms:
2087	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2088	for atomB in Atoms:
2089	Dx = atomB[1]-atomA[1]
2090	DX = np.inner(Amat,Dx)
2091	dist = np.sqrt(np.sum(DX**2))
2092	sumR = atomA[3]+atomB[3]
2093	if 0.5 < dist <= 0.85*sumR:
2094	i = atomA[0]
2095	if atomA[2] == 'polyhedra':
2096	atomData[i][-1].append(DX)
2097	elif atomB[1] != 'polyhedra':
2098	j = atomB[0]
2099	atomData[i][-1].append(Dx*atomA[3]/sumR)
2100	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2101
2102	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2103	import numpy.ma as ma
2104	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2105	hydro = data['Drawing']['showHydrogen']
2106	atomData = data['Drawing']['Atoms']
2107	generalData = data['General']
2108	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2109	radii = generalData['BondRadii']
2110	atomTypes = generalData['AtomTypes']
2111	try:
2112	indH = atomTypes.index('H')
2113	radii[indH] = 0.5
2114	except:
2115	pass
2116	for atom in atomData:
2117	atom[-2] = [] #clear out old bonds/polyhedra
2118	atom[-1] = []
2119	Indx = range(len(atomData))
2120	Atoms = []
2121	Styles = []
2122	Radii = []
2123	for atom in atomData:
2124	Atoms.append(np.array(atom[cx:cx+3]))
2125	Styles.append(atom[cs])
2126	try:
2127	if not hydro and atom[ct] == 'H':
2128	Radii.append(0.0)
2129	else:
2130	Radii.append(radii[atomTypes.index(atom[ct])])
2131	except ValueError: #changed atom type!
2132	Radii.append(0.20)
2133	Atoms = np.array(Atoms)
2134	Radii = np.array(Radii)
2135	IASR = zip(Indx,Atoms,Styles,Radii)
2136	for atomA in IASR:
2137	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2138	Dx = Atoms-atomA[1]
2139	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
2140	sumR = atomA[3]+Radii
2141	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2142	i = atomA[0]
2143	for j in IndB[0]:
2144	if Styles[i] == 'polyhedra':
2145	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2146	elif Styles[j] != 'polyhedra' and j > i:
2147	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2148	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2149	if Styles[i] == 'polyhedra':
2150	Bonds = atomData[i][-2]
2151	Faces = []
2152	if len(Bonds) > 2:
2153	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2154	for face in FaceGen:
2155	vol = nl.det(face)
2156	if abs(vol) > 1. or len(Bonds) == 3:
2157	if vol < 0.:
2158	face = [face[0],face[2],face[1]]
2159	face = np.array(face)
2160	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2161	norm = np.cross(face[1]-face[0],face[2]-face[0])
2162	norm /= np.sqrt(np.sum(norm**2))
2163	Faces.append([face,norm])
2164	atomData[i][-1] = Faces
2165
2166	def DrawAtomsDelete(event):
2167	indx = drawAtoms.GetSelectedRows()
2168	indx.sort()
2169	if indx:
2170	atomData = data['Drawing']['Atoms']
2171	indx.reverse()
2172	for ind in indx:
2173	del atomData[ind]
2174	UpdateDrawAtoms()
2175	drawAtoms.ClearSelection()
2176	G2plt.PlotStructure(G2frame,data)
2177	event.StopPropagation()
2178
2179	def OnReloadDrawAtoms(event):
2180	data['Drawing']['Atoms'] = []
2181	UpdateDrawAtoms()
2182	drawAtoms.ClearSelection()
2183	G2plt.PlotStructure(G2frame,data)
2184	event.StopPropagation()
2185
2186	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2187	indx = []
2188	for i,atom in enumerate(atomData):
2189	if Draw and atom[-3] in IDs:
2190	indx.append(i)
2191	elif atom[-1] in IDs:
2192	indx.append(i)
2193	return indx
2194
2195	def DrawAtomsDeleteByIDs(IDs):
2196	atomData = data['Drawing']['Atoms']
2197	indx = FindAtomIndexByIDs(atomData,IDs)
2198	indx.reverse()
2199	for ind in indx:
2200	del atomData[ind]
2201
2202	def ChangeDrawAtomsByIDs(colName,IDs,value):
2203	atomData = data['Drawing']['Atoms']
2204	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2205	if colName == 'Name':
2206	col = ct-1
2207	elif colName == 'Type':
2208	col = ct
2209	elif colName == 'I/A':
2210	col = cs
2211	indx = FindAtomIndexByIDs(atomData,IDs)
2212	for ind in indx:
2213	atomData[ind][col] = value
2214
2215	def OnDrawPlane(event):
2216	indx = drawAtoms.GetSelectedRows()
2217	if len(indx) < 4:
2218	print '**** ERROR - need 4+ atoms for plane calculation'
2219	return
2220	PlaneData = {}
2221	drawingData = data['Drawing']
2222	atomData = drawingData['Atoms']
2223	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2224	cx = colLabels.index('x')
2225	cn = colLabels.index('Name')
2226	xyz = []
2227	for i,atom in enumerate(atomData):
2228	if i in indx:
2229	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2230	generalData = data['General']
2231	PlaneData['Name'] = generalData['Name']
2232	PlaneData['Atoms'] = xyz
2233	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2234	G2str.BestPlane(PlaneData)
2235
2236	def OnDrawDAT(event):
2237	#distance, angle, torsion
2238	indx = drawAtoms.GetSelectedRows()
2239	if len(indx) not in [2,3,4]:
2240	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2241	return
2242	DATData = {}
2243	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2244	drawingData = data['Drawing']
2245	atomData = data['Atoms']
2246	atomDData = drawingData['Atoms']
2247	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2248	cx = colLabels.index('x')
2249	cn = colLabels.index('Name')
2250	cid = colLabels.index('I/A')+8
2251	xyz = []
2252	Oxyz = []
2253	DATData['Natoms'] = len(indx)
2254	for i in indx:
2255	atom = atomDData[i]
2256	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2257	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2258	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2259	DATData['Datoms'] = xyz
2260	DATData['Oatoms'] = Oxyz
2261	generalData = data['General']
2262	DATData['Name'] = generalData['Name']
2263	DATData['SGData'] = generalData['SGData']
2264	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2265	if 'pId' in data:
2266	DATData['pId'] = data['pId']
2267	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2268	G2str.DisAglTor(DATData)
2269
2270	################################################################################
2271	#### Draw Options page
2272	################################################################################
2273
2274	def UpdateDrawOptions():
2275	import copy
2276	import wx.lib.colourselect as wcs
2277	generalData = data['General']
2278	SetupDrawingData()
2279	drawingData = data['Drawing']
2280	if generalData['Type'] == 'nuclear':
2281	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2282	elif generalData['Type'] == 'macromolecular':
2283	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2284
2285	def SlopSizer():
2286
2287	def OnCameraPos(event):
2288	drawingData['cameraPos'] = cameraPos.GetValue()
2289	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2290	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2291	G2plt.PlotStructure(G2frame,data)
2292
2293	def OnZclip(event):
2294	drawingData['Zclip'] = Zclip.GetValue()
2295	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2296	G2plt.PlotStructure(G2frame,data)
2297
2298	def OnVdWScale(event):
2299	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2300	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2301	G2plt.PlotStructure(G2frame,data)
2302
2303	def OnEllipseProb(event):
2304	drawingData['ellipseProb'] = ellipseProb.GetValue()
2305	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2306	G2plt.PlotStructure(G2frame,data)
2307
2308	def OnBallScale(event):
2309	drawingData['ballScale'] = ballScale.GetValue()/100.
2310	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2311	G2plt.PlotStructure(G2frame,data)
2312
2313	def OnBondRadius(event):
2314	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2315	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2316	G2plt.PlotStructure(G2frame,data)
2317
2318	def OnContourLevel(event):
2319	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2320	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2321	G2plt.PlotStructure(G2frame,data)
2322
2323	def OnMapSize(event):
2324	drawingData['mapSize'] = mapSize.GetValue()/10.
2325	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2326	G2plt.PlotStructure(G2frame,data)
2327
2328
2329	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2330	slideSizer = wx.FlexGridSizer(7,2)
2331	slideSizer.AddGrowableCol(1,1)
2332
2333	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2334	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2335	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2336	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2337	cameraPos.SetRange(10,500)
2338	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2339	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2340
2341	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2342	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2343	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2344	Zclip.SetRange(1,99)
2345	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2346	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2347
2348	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2349	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2350	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2351	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2352	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2353
2354	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2355	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2356	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2357	ellipseProb.SetRange(1,99)
2358	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2359	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2360
2361	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2362	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2363	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2364	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2365	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2366
2367	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2368	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2369	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2370	bondRadius.SetRange(1,25)
2371	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2372	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2373
2374	if generalData['Map']['rhoMax']:
2375	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2376	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2377	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2378	contourLevel.SetRange(1,100)
2379	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2380	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2381	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2382	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2383	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2384	mapSize.SetRange(1,100)
2385	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2386	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2387
2388	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2389	slopSizer.Add((10,5),0)
2390	slopSizer.SetMinSize(wx.Size(350,10))
2391	return slopSizer
2392
2393	def ShowSizer():
2394
2395	def OnBackColor(event):
2396	drawingData['backColor'] = event.GetValue()
2397	G2plt.PlotStructure(G2frame,data)
2398
2399	def OnShowABC(event):
2400	drawingData['showABC'] = showABC.GetValue()
2401	G2plt.PlotStructure(G2frame,data)
2402
2403	def OnShowUnitCell(event):
2404	drawingData['unitCellBox'] = unitCellBox.GetValue()
2405	G2plt.PlotStructure(G2frame,data)
2406
2407	def OnShowHyd(event):
2408	drawingData['showHydrogen'] = showHydrogen.GetValue()
2409	FindBondsDraw()
2410	G2plt.PlotStructure(G2frame,data)
2411
2412	showSizer = wx.FlexGridSizer(5,3,5,0)
2413	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2414	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2415	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2416	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2417	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2418	showSizer.Add(lineSizer,0,)
2419
2420	showSizer.Add(wx.StaticText(dataDisplay,-1,' View Point: '),0,wx.ALIGN_CENTER_VERTICAL)
2421	VP = drawingData['viewPoint'][0]
2422	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]),
2423	style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint')
2424	viewPoint.SetBackgroundColour(VERY_LIGHT_GREY)
2425	showSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2426
2427	showABC = wx.CheckBox(dataDisplay,-1,label=' Show test point?')
2428	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2429	showABC.SetValue(drawingData['showABC'])
2430	showSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2431
2432	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2433	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2434	unitCellBox.SetValue(drawingData['unitCellBox'])
2435	showSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2436
2437	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2438	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2439	showHydrogen.SetValue(drawingData['showHydrogen'])
2440	showSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2441	return showSizer
2442
2443	def RadSizer():
2444
2445	def OnSizeHatoms(event):
2446	try:
2447	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2448	except ValueError:
2449	value = 0.5
2450	drawingData['sizeH'] = value
2451	sizeH.SetValue("%.2f"%(value))
2452	G2plt.PlotStructure(G2frame,data)
2453
2454	def OnRadFactor(event):
2455	try:
2456	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2457	except ValueError:
2458	value = 0.85
2459	drawingData['radiusFactor'] = value
2460	radFactor.SetValue("%.2f"%(value))
2461	FindBondsDraw()
2462	G2plt.PlotStructure(G2frame,data)
2463
2464	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2465	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2466	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2467	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2468	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2469	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2470
2471	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2472	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2473	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2474	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2475	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2476	return radSizer
2477
2478	drawOptions.DestroyChildren()
2479	dataDisplay = wx.Panel(drawOptions)
2480	mainSizer = wx.BoxSizer(wx.VERTICAL)
2481	mainSizer.Add((5,5),0)
2482	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2483	mainSizer.Add((5,5),0)
2484	mainSizer.Add(SlopSizer(),0)
2485	mainSizer.Add((5,5),0)
2486	mainSizer.Add(ShowSizer(),0,)
2487	mainSizer.Add((5,5),0)
2488	mainSizer.Add(RadSizer(),0,)
2489
2490	dataDisplay.SetSizer(mainSizer)
2491	Size = mainSizer.Fit(G2frame.dataFrame)
2492	Size[1] += 26 #compensate for status bar
2493	dataDisplay.SetSize(Size)
2494	G2frame.dataFrame.setSizePosLeft(Size)
2495
2496	################################################################################
2497	#### Texture routines
2498	################################################################################
2499
2500	def UpdateTexture():
2501	generalData = data['General']
2502	SGData = generalData['SGData']
2503	try:
2504	textureData = generalData['SH Texture']
2505	except KeyError: #fix old files!
2506	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2507	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2508	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2509	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2510	if 'SHShow' not in textureData: #another fix
2511	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2512	try: #another fix!
2513	x = textureData['PlotType']
2514	except KeyError:
2515	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2516	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2517	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2518	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2519	G2frame.dataFrame.RefineTexture.Enable(True)
2520	shAngles = ['omega','chi','phi']
2521
2522	def SetSHCoef():
2523	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2524	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2525	SHCoeff = textureData['SH Coeff'][1]
2526	for cofName in SHCoeff:
2527	if cofName in cofNames:
2528	newSHCoef[cofName] = SHCoeff[cofName]
2529	return newSHCoef
2530
2531	def OnShOrder(event):
2532	Obj = event.GetEventObject()
2533	textureData['Order'] = int(Obj.GetValue())
2534	textureData['SH Coeff'][1] = SetSHCoef()
2535	wx.CallAfter(UpdateTexture)
2536	G2plt.PlotTexture(G2frame,data)
2537
2538	def OnShModel(event):
2539	Obj = event.GetEventObject()
2540	textureData['Model'] = Obj.GetValue()
2541	textureData['SH Coeff'][1] = SetSHCoef()
2542	wx.CallAfter(UpdateTexture)
2543	G2plt.PlotTexture(G2frame,data)
2544
2545	def OnSHRefine(event):
2546	Obj = event.GetEventObject()
2547	textureData['SH Coeff'][0] = Obj.GetValue()
2548
2549	def OnSHShow(event):
2550	Obj = event.GetEventObject()
2551	textureData['SHShow'] = Obj.GetValue()
2552	wx.CallAfter(UpdateTexture)
2553
2554	def OnProjSel(event):
2555	Obj = event.GetEventObject()
2556	G2frame.Projection = Obj.GetValue()
2557	G2plt.PlotTexture(G2frame,data)
2558
2559	def OnColorSel(event):
2560	Obj = event.GetEventObject()
2561	G2frame.ContourColor = Obj.GetValue()
2562	G2plt.PlotTexture(G2frame,data)
2563
2564	def OnAngRef(event):
2565	Obj = event.GetEventObject()
2566	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2567
2568	def OnAngValue(event):
2569	Obj = event.GetEventObject()
2570	try:
2571	value = float(Obj.GetValue())
2572	except ValueError:
2573	value = textureData[valIndx[Obj.GetId()]][1]
2574	Obj.SetValue('%8.2f'%(value))
2575	textureData[valIndx[Obj.GetId()]][1] = value
2576
2577	def OnODFValue(event):
2578	Obj = event.GetEventObject()
2579	try:
2580	value = float(Obj.GetValue())
2581	except ValueError:
2582	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2583	Obj.SetValue('%8.3f'%(value))
2584	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2585	G2plt.PlotTexture(G2frame,data)
2586
2587	def OnPfType(event):
2588	Obj = event.GetEventObject()
2589	textureData['PlotType'] = Obj.GetValue()
2590	wx.CallAfter(UpdateTexture)
2591	G2plt.PlotTexture(G2frame,data)
2592
2593	def OnPFValue(event):
2594	Obj = event.GetEventObject()
2595	Saxis = Obj.GetValue().split()
2596	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2597	try:
2598	hkl = [int(Saxis[i]) for i in range(3)]
2599	except (ValueError,IndexError):
2600	hkl = textureData['PFhkl']
2601	if not np.any(np.array(hkl)): #can't be all zeros!
2602	hkl = textureData['PFhkl']
2603	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2604	textureData['PFhkl'] = hkl
2605	else:
2606	try:
2607	xyz = [float(Saxis[i]) for i in range(3)]
2608	except (ValueError,IndexError):
2609	xyz = textureData['PFxyz']
2610	if not np.any(np.array(xyz)): #can't be all zeros!
2611	xyz = textureData['PFxyz']
2612	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2613	textureData['PFxyz'] = xyz
2614	G2plt.PlotTexture(G2frame,data)
2615
2616	if Texture.GetSizer():
2617	Texture.GetSizer().Clear(True)
2618	mainSizer = wx.BoxSizer(wx.VERTICAL)
2619	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2620	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2621	titleSizer.Add(wx.StaticText(Texture,-1,
2622	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2623	0,wx.ALIGN_CENTER_VERTICAL)
2624	mainSizer.Add(titleSizer,0)
2625	mainSizer.Add((0,5),0)
2626	shSizer = wx.FlexGridSizer(1,6,5,5)
2627	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2628	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2629	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2630	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2631	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2632	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2633	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2634	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2635	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2636	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2637	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2638	shRef.SetValue(textureData['SH Coeff'][0])
2639	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2640	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2641	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2642	shShow.SetValue(textureData['SHShow'])
2643	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2644	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2645	mainSizer.Add(shSizer,0,0)
2646	mainSizer.Add((0,5),0)
2647	PTSizer = wx.FlexGridSizer(2,4,5,5)
2648	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2649	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2650	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2651	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2652	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2653	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2654	if 'Axial' not in textureData['PlotType']:
2655	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2656	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2657	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2658	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2659	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2660	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2661	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2662	PH = textureData['PFhkl']
2663	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2664	else:
2665	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2666	PX = textureData['PFxyz']
2667	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2668	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2669	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2670	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2671	if 'Axial' not in textureData['PlotType']:
2672	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2673	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2674	choice.sort()
2675	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2676	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2677	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2678	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2679	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2680	mainSizer.Add((0,5),0)
2681	if textureData['SHShow']:
2682	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2683	mainSizer.Add((0,5),0)
2684	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2685	ODFIndx = {}
2686	ODFkeys = textureData['SH Coeff'][1].keys()
2687	ODFkeys.sort()
2688	for item in ODFkeys:
2689	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2690	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2691	ODFIndx[ODFval.GetId()] = item
2692	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2693	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2694	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2695	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2696	mainSizer.Add((0,5),0)
2697	mainSizer.Add((0,5),0)
2698	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2699	mainSizer.Add((0,5),0)
2700	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2701	angIndx = {}
2702	valIndx = {}
2703	for item in ['Sample omega','Sample chi','Sample phi']:
2704	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2705	angRef.SetValue(textureData[item][0])
2706	angIndx[angRef.GetId()] = item
2707	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2708	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2709	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2710	valIndx[angVal.GetId()] = item
2711	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2712	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2713	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2714	angSizer.Add((5,0),0)
2715	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2716	Texture.SetSizer(mainSizer,True)
2717	mainSizer.Fit(G2frame.dataFrame)
2718	Size = mainSizer.GetMinSize()
2719	Size[0] += 40
2720	Size[1] = max(Size[1],250) + 20
2721	Texture.SetSize(Size)
2722	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2723	Size[1] = min(Size[1],450)
2724	G2frame.dataFrame.setSizePosLeft(Size)
2725
2726	################################################################################
2727	##### DData routines
2728	################################################################################
2729
2730	def UpdateDData():
2731	UseList = data['Histograms']
2732	if UseList:
2733	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2734	G2frame.Refine.Enable(True)
2735	else:
2736	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
2737	G2frame.Refine.Enable(False)
2738	generalData = data['General']
2739	SGData = generalData['SGData']
2740	keyList = UseList.keys()
2741	keyList.sort()
2742	PWDR = any(['PWDR' in item for item in keyList])
2743	Indx = {}
2744
2745	def PlotSizer():
2746
2747	def OnPlotSel(event):
2748	Obj = event.GetEventObject()
2749	generalData['Data plot type'] = Obj.GetStringSelection()
2750	wx.CallAfter(UpdateDData)
2751	G2plt.PlotSizeStrainPO(G2frame,data)
2752
2753	def OnPOhkl(event):
2754	Obj = event.GetEventObject()
2755	Saxis = Obj.GetValue().split()
2756	try:
2757	hkl = [int(Saxis[i]) for i in range(3)]
2758	except (ValueError,IndexError):
2759	hkl = generalData['POhkl']
2760	if not np.any(np.array(hkl)):
2761	hkl = generalData['POhkl']
2762	generalData['POhkl'] = hkl
2763	h,k,l = hkl
2764	Obj.SetValue('%3d %3d %3d'%(h,k,l))
2765	G2plt.PlotSizeStrainPO(G2frame,data)
2766
2767	plotSizer = wx.BoxSizer(wx.VERTICAL)
2768	choice = ['None','Mustrain','Size','Preferred orientation']
2769	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
2770	majorDimension=2,style=wx.RA_SPECIFY_COLS)
2771	plotSel.SetStringSelection(generalData['Data plot type'])
2772	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
2773	plotSizer.Add(plotSel)
2774	if generalData['Data plot type'] == 'Preferred orientation':
2775	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
2776	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
2777	h,k,l = generalData['POhkl']
2778	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
2779	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
2780	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
2781	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
2782	plotSizer.Add(POhklSizer)
2783	return plotSizer
2784
2785	def ScaleSizer():
2786
2787	def OnScaleRef(event):
2788	Obj = event.GetEventObject()
2789	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
2790
2791	def OnScaleVal(event):
2792	Obj = event.GetEventObject()
2793	try:
2794	scale = float(Obj.GetValue())
2795	if scale > 0:
2796	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
2797	except ValueError:
2798	pass
2799	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
2800
2801	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
2802	if 'PWDR' in item:
2803	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
2804	elif 'HKLF' in item:
2805	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
2806	scaleRef.SetValue(UseList[item]['Scale'][1])
2807	Indx[scaleRef.GetId()] = item
2808	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
2809	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
2810	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
2811	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
2812	Indx[scaleVal.GetId()] = item
2813	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
2814	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
2815	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
2816	return scaleSizer
2817
2818	def OnShowData(event):
2819	Obj = event.GetEventObject()
2820	hist = Indx[Obj.GetId()]
2821	UseList[hist]['Show'] = Obj.GetValue()
2822	wx.CallAfter(UpdateDData)
2823	G2plt.PlotSizeStrainPO(G2frame,data)
2824
2825	def OnCopyData(event):
2826	#how about HKLF data? This is only for PWDR data
2827	Obj = event.GetEventObject()
2828	hist = Indx[Obj.GetId()]
2829	sourceDict = UseList[hist]
2830	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2831	copyDict = {}
2832	for name in copyNames:
2833	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
2834	keyList = ['All',]+UseList.keys()
2835	if UseList:
2836	copyList = []
2837	dlg = wx.MultiChoiceDialog(G2frame,
2838	'Copy parameters to which histograms?', 'Copy parameters',
2839	keyList, wx.CHOICEDLG_STYLE)
2840	try:
2841	if dlg.ShowModal() == wx.ID_OK:
2842	result = dlg.GetSelections()
2843	for i in result:
2844	copyList.append(keyList[i])
2845	if 'All' in copyList:
2846	copyList = keyList[1:]
2847	for item in copyList:
2848	UseList[item].update(copy.deepcopy(copyDict))
2849	wx.CallAfter(UpdateDData)
2850	finally:
2851	dlg.Destroy()
2852
2853	def OnCopyFlags(event):
2854	Obj = event.GetEventObject()
2855	hist = Indx[Obj.GetId()]
2856	sourceDict = UseList[hist]
2857	copyDict = {}
2858	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
2859	for name in copyNames:
2860	if name in ['Scale','Extinction','HStrain']:
2861	copyDict[name] = sourceDict[name][1]
2862	elif name in ['Size','Mustrain']:
2863	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
2864	elif name == 'Pref.Ori.':
2865	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
2866	if sourceDict[name][0] == 'SH':
2867	SHterms = sourceDict[name][5]
2868	SHflags = {}
2869	for item in SHterms:
2870	SHflags[item] = SHterms[item][1]
2871	copyDict[name].append(SHflags)
2872	keyList = ['All',]+UseList.keys()
2873	if UseList:
2874	copyList = []
2875	dlg = wx.MultiChoiceDialog(G2frame,
2876	'Copy parameters to which histograms?', 'Copy parameters',
2877	keyList, wx.CHOICEDLG_STYLE)
2878	try:
2879	if dlg.ShowModal() == wx.ID_OK:
2880	result = dlg.GetSelections()
2881	for i in result:
2882	copyList.append(keyList[i])
2883	if 'All' in copyList:
2884	copyList = keyList[1:]
2885	for item in copyList:
2886	UseList[item]
2887	for name in copyNames:
2888	if name in ['Scale','Extinction','HStrain']:
2889	UseList[item][name][1] = copy.copy(copyDict[name])
2890	elif name in ['Size','Mustrain']:
2891	UseList[item][name][0] = copy.copy(copyDict[name][0])
2892	UseList[item][name][2] = copy.copy(copyDict[name][1])
2893	UseList[item][name][4] = copy.copy(copyDict[name][2])
2894	elif name == 'Pref.Ori.':
2895	UseList[item][name][0] = copy.copy(copyDict[name][0])
2896	UseList[item][name][2] = copy.copy(copyDict[name][1])
2897	if sourceDict[name][0] == 'SH':
2898	SHflags = copy.copy(copyDict[name][2])
2899	SHterms = copy.copy(sourceDict[name][5])
2900	for item in SHflags:
2901	SHterms[item][1] = copy.copy(SHflags[item])
2902	wx.CallAfter(UpdateDData)
2903	finally:
2904	dlg.Destroy()
2905
2906
2907	def OnLGmixRef(event):
2908	Obj = event.GetEventObject()
2909	hist,name = Indx[Obj.GetId()]
2910	UseList[hist][name][2][2] = Obj.GetValue()
2911
2912	def OnLGmixVal(event):
2913	Obj = event.GetEventObject()
2914	hist,name = Indx[Obj.GetId()]
2915	try:
2916	value = float(Obj.GetValue())
2917	if 0.1 <= value <= 1:
2918	UseList[hist][name][1][2] = value
2919	else:
2920	raise ValueError
2921	except ValueError:
2922	pass
2923	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
2924
2925	def OnSizeType(event):
2926	Obj = event.GetEventObject()
2927	hist = Indx[Obj.GetId()]
2928	UseList[hist]['Size'][0] = Obj.GetValue()
2929	G2plt.PlotSizeStrainPO(G2frame,data)
2930	wx.CallAfter(UpdateDData)
2931
2932	def OnSizeRef(event):
2933	Obj = event.GetEventObject()
2934	hist,pid = Indx[Obj.GetId()]
2935	if UseList[hist]['Size'][0] == 'ellipsoidal':
2936	UseList[hist]['Size'][5][pid] = Obj.GetValue()
2937	else:
2938	UseList[hist]['Size'][2][pid] = Obj.GetValue()
2939
2940	def OnSizeVal(event):
2941	Obj = event.GetEventObject()
2942	hist,pid = Indx[Obj.GetId()]
2943	if UseList[hist]['Size'][0] == 'ellipsoidal':
2944	try:
2945	size = float(Obj.GetValue())
2946	if pid < 3 and size <= 0.001: #10A lower limit!
2947	raise ValueError
2948	UseList[hist]['Size'][4][pid] = size
2949	except ValueError:
2950	pass
2951	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
2952	else:
2953	try:
2954	size = float(Obj.GetValue())
2955	if size <= 0.001: #10A lower limit!
2956	raise ValueError
2957	UseList[hist]['Size'][1][pid] = size
2958	except ValueError:
2959	pass
2960	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
2961	G2plt.PlotSizeStrainPO(G2frame,data)
2962
2963	def OnSizeAxis(event):
2964	Obj = event.GetEventObject()
2965	hist = Indx[Obj.GetId()]
2966	Saxis = Obj.GetValue().split()
2967	try:
2968	hkl = [int(Saxis[i]) for i in range(3)]
2969	except (ValueError,IndexError):
2970	hkl = UseList[hist]['Size'][3]
2971	if not np.any(np.array(hkl)):
2972	hkl = UseList[hist]['Size'][3]
2973	UseList[hist]['Size'][3] = hkl
2974	h,k,l = hkl
2975	Obj.SetValue('%3d %3d %3d'%(h,k,l))
2976
2977	def OnStrainType(event):
2978	Obj = event.GetEventObject()
2979	hist = Indx[Obj.GetId()]
2980	UseList[hist]['Mustrain'][0] = Obj.GetValue()
2981	wx.CallAfter(UpdateDData)
2982	G2plt.PlotSizeStrainPO(G2frame,data)
2983
2984	def OnStrainRef(event):
2985	Obj = event.GetEventObject()
2986	hist,pid = Indx[Obj.GetId()]
2987	if UseList[hist]['Mustrain'][0] == 'generalized':
2988	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
2989	else:
2990	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
2991
2992	def OnStrainVal(event):
2993	Snames = G2spc.MustrainNames(SGData)
2994	Obj = event.GetEventObject()
2995	hist,pid = Indx[Obj.GetId()]
2996	try:
2997	strain = float(Obj.GetValue())
2998	if UseList[hist]['Mustrain'][0] == 'generalized':
2999	if '4' in Snames[pid] and strain < 0:
3000	raise ValueError
3001	UseList[hist]['Mustrain'][4][pid] = strain
3002	else:
3003	if strain <= 0:
3004	raise ValueError
3005	UseList[hist]['Mustrain'][1][pid] = strain
3006	except ValueError:
3007	pass
3008	if UseList[hist]['Mustrain'][0] == 'generalized':
3009	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3010	else:
3011	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3012	G2plt.PlotSizeStrainPO(G2frame,data)
3013
3014	def OnStrainAxis(event):
3015	Obj = event.GetEventObject()
3016	hist = Indx[Obj.GetId()]
3017	Saxis = Obj.GetValue().split()
3018	try:
3019	hkl = [int(Saxis[i]) for i in range(3)]
3020	except (ValueError,IndexError):
3021	hkl = UseList[hist]['Mustrain'][3]
3022	if not np.any(np.array(hkl)):
3023	hkl = UseList[hist]['Mustrain'][3]
3024	UseList[hist]['Mustrain'][3] = hkl
3025	h,k,l = hkl
3026	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3027	G2plt.PlotSizeStrainPO(G2frame,data)
3028
3029	def OnHstrainRef(event):
3030	Obj = event.GetEventObject()
3031	hist,pid = Indx[Obj.GetId()]
3032	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3033
3034	def OnHstrainVal(event):
3035	Snames = G2spc.HStrainNames(SGData)
3036	Obj = event.GetEventObject()
3037	hist,pid = Indx[Obj.GetId()]
3038	try:
3039	strain = float(Obj.GetValue())
3040	UseList[hist]['HStrain'][0][pid] = strain
3041	except ValueError:
3042	pass
3043	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3044
3045	def OnPOVal(event):
3046	Obj = event.GetEventObject()
3047	hist = Indx[Obj.GetId()]
3048	try:
3049	mdVal = float(Obj.GetValue())
3050	if mdVal > 0:
3051	UseList[hist]['Pref.Ori.'][1] = mdVal
3052	except ValueError:
3053	pass
3054	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3055
3056	def OnPOAxis(event):
3057	Obj = event.GetEventObject()
3058	hist = Indx[Obj.GetId()]
3059	Saxis = Obj.GetValue().split()
3060	try:
3061	hkl = [int(Saxis[i]) for i in range(3)]
3062	except (ValueError,IndexError):
3063	hkl = UseList[hist]['Pref.Ori.'][3]
3064	if not np.any(np.array(hkl)):
3065	hkl = UseList[hist]['Pref.Ori.'][3]
3066	UseList[hist]['Pref.Ori.'][3] = hkl
3067	h,k,l = hkl
3068	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3069
3070	def OnPOOrder(event):
3071	Obj = event.GetEventObject()
3072	hist = Indx[Obj.GetId()]
3073	Order = int(Obj.GetValue())
3074	UseList[hist]['Pref.Ori.'][4] = Order
3075	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3076	wx.CallAfter(UpdateDData)
3077
3078	def OnPOType(event):
3079	Obj = event.GetEventObject()
3080	hist = Indx[Obj.GetId()]
3081	if 'March' in Obj.GetValue():
3082	UseList[hist]['Pref.Ori.'][0] = 'MD'
3083	else:
3084	UseList[hist]['Pref.Ori.'][0] = 'SH'
3085	wx.CallAfter(UpdateDData)
3086
3087	def OnPORef(event):
3088	Obj = event.GetEventObject()
3089	hist = Indx[Obj.GetId()]
3090	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3091
3092	def SetPOCoef(Order,hist):
3093	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3094	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3095	POCoeff = UseList[hist]['Pref.Ori.'][5]
3096	for cofName in POCoeff:
3097	if cofName in cofNames:
3098	newPOCoef[cofName] = POCoeff[cofName]
3099	return newPOCoef
3100
3101	def OnExtRef(event):
3102	Obj = event.GetEventObject()
3103	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3104
3105	def OnExtVal(event):
3106	Obj = event.GetEventObject()
3107	try:
3108	ext = float(Obj.GetValue())
3109	if ext >= 0:
3110	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3111	except ValueError:
3112	pass
3113	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3114
3115	def OnTbarVal(event):
3116	Obj = event.GetEventObject()
3117	try:
3118	tbar = float(Obj.GetValue())
3119	if tbar >= 0:
3120	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3121	except ValueError:
3122	pass
3123	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3124
3125	def OnEval(event):
3126	Obj = event.GetEventObject()
3127	item = Indx[Obj.GetId()]
3128	try:
3129	val = float(Obj.GetValue())
3130	if val >= 0:
3131	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3132	except ValueError:
3133	pass
3134	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3135
3136	def OnEref(event):
3137	Obj = event.GetEventObject()
3138	item = Indx[Obj.GetId()]
3139	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3140
3141	def OnSCExtType(event):
3142	Obj = event.GetEventObject()
3143	item = Indx[Obj.GetId()]
3144	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3145	wx.CallAfter(UpdateDData)
3146
3147	def checkAxis(axis):
3148	if not np.any(np.array(axis)):
3149	return False
3150	return axis
3151
3152	def TopSizer(name,choices,parm,OnType):
3153	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3154	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3155	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3156	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3157	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3158	Indx[sizeType.GetId()] = item
3159	topSizer.Add(sizeType)
3160	topSizer.Add((5,0),0)
3161	return topSizer
3162
3163	def LGmixSizer(name,OnVal,OnRef):
3164	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3165	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3166	lgmixRef.thisown = False
3167	lgmixRef.SetValue(UseList[item][name][2][2])
3168	Indx[lgmixRef.GetId()] = [item,name]
3169	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3170	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3171	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3172	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3173	Indx[lgmixVal.GetId()] = [item,name]
3174	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3175	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3176	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3177	return lgmixSizer
3178
3179	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3180	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3181	sizeRef = wx.CheckBox(DData,-1,label=name)
3182	sizeRef.thisown = False
3183	sizeRef.SetValue(UseList[item][parm][2][0])
3184	Indx[sizeRef.GetId()] = [item,0]
3185	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3186	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3187	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3188	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3189	Indx[sizeVal.GetId()] = [item,0]
3190	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3191	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3192	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3193	return isoSizer
3194
3195	def UniSizer(parm,OnAxis):
3196	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3197	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3198	h,k,l = UseList[item][parm][3]
3199	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3200	Indx[Axis.GetId()] = item
3201	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3202	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3203	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3204	return uniSizer
3205
3206	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3207	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3208	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3209	UseList[item][parm][1],UseList[item][parm][2],range(2))
3210	for Pa,val,ref,id in parms:
3211	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3212	sizeRef.thisown = False
3213	sizeRef.SetValue(ref)
3214	Indx[sizeRef.GetId()] = [item,id]
3215	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3216	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3217	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3218	Indx[sizeVal.GetId()] = [item,id]
3219	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3220	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3221	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3222	dataSizer.Add((5,0),0)
3223	return dataSizer
3224
3225	def EllSizeDataSizer():
3226	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3227	UseList[item]['Size'][5],range(6))
3228	dataSizer = wx.FlexGridSizer(1,6,5,5)
3229	for Pa,val,ref,id in parms:
3230	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3231	sizeRef.thisown = False
3232	sizeRef.SetValue(ref)
3233	Indx[sizeRef.GetId()] = [item,id]
3234	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3235	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3236	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3237	Indx[sizeVal.GetId()] = [item,id]
3238	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3239	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3240	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3241	return dataSizer
3242
3243	def GenStrainDataSizer():
3244	Snames = G2spc.MustrainNames(SGData)
3245	numb = len(Snames)
3246	if len(UseList[item]['Mustrain'][4]) < numb:
3247	UseList[item]['Mustrain'][4] = numb*[0.0,]
3248	UseList[item]['Mustrain'][5] = numb*[False,]
3249	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3250	dataSizer = wx.FlexGridSizer(1,6,5,5)
3251	for Pa,val,ref,id in parms:
3252	strainRef = wx.CheckBox(DData,-1,label=Pa)
3253	strainRef.thisown = False
3254	strainRef.SetValue(ref)
3255	Indx[strainRef.GetId()] = [item,id]
3256	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3257	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3258	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3259	Indx[strainVal.GetId()] = [item,id]
3260	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3261	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3262	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3263	return dataSizer
3264
3265	def HstrainSizer():
3266	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3267	Hsnames = G2spc.HStrainNames(SGData)
3268	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3269	for Pa,val,ref,id in parms:
3270	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3271	hstrainRef.thisown = False
3272	hstrainRef.SetValue(ref)
3273	Indx[hstrainRef.GetId()] = [item,id]
3274	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3275	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3276	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3277	Indx[hstrainVal.GetId()] = [item,id]
3278	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3279	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3280	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3281	return hstrainSizer
3282
3283	def PoTopSizer(POData):
3284	poSizer = wx.FlexGridSizer(1,6,5,5)
3285	choice = ['March-Dollase','Spherical harmonics']
3286	POtype = choice[['MD','SH'].index(POData[0])]
3287	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3288	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3289	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3290	Indx[POType.GetId()] = item
3291	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3292	poSizer.Add(POType)
3293	if POData[0] == 'SH':
3294	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3295	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3296	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3297	Indx[poOrder.GetId()] = item
3298	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3299	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3300	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3301	poRef.SetValue(POData[2])
3302	Indx[poRef.GetId()] = item
3303	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3304	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3305	return poSizer
3306
3307	def MDDataSizer(POData):
3308	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3309	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3310	poRef.SetValue(POData[2])
3311	Indx[poRef.GetId()] = item
3312	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3313	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3314	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3315	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3316	Indx[poVal.GetId()] = item
3317	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3318	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3319	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3320	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3321	h,k,l =POData[3]
3322	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3323	Indx[poAxis.GetId()] = item
3324	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3325	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3326	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3327	return poSizer
3328
3329	def SHDataSizer(POData):
3330	textJ = G2lat.textureIndex(POData[5])
3331	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3332	mainSizer.Add((0,5),0)
3333	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3334	ODFIndx = {}
3335	ODFkeys = POData[5].keys()
3336	ODFkeys.sort()
3337	for odf in ODFkeys:
3338	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3339	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3340	ODFIndx[ODFval.GetId()] = odf
3341	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3342	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3343	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3344	return ODFSizer
3345
3346	def ExtSizer():
3347	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3348	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3349	extRef.SetValue(UseList[item]['Extinction'][1])
3350	Indx[extRef.GetId()] = item
3351	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3352	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3353	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3354	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3355	Indx[extVal.GetId()] = item
3356	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3357	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3358	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3359	return extSizer
3360
3361	def SCExtSizer():
3362	extSizer = wx.BoxSizer(wx.VERTICAL)
3363	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3364	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3365	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3366	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3367	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3368	Indx[typeTxt.GetId()] = [item,1]
3369	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3370	typeSizer.Add(typeTxt)
3371	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3372	Choices=['Lorentzian','Gaussian']
3373	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3374	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3375	Indx[approxTxT.GetId()] = [item,0]
3376	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3377	typeSizer.Add(approxTxT)
3378	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3379	extSizer.Add((0,5),)
3380	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3381	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3382	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3383	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3384	Indx[tbarVal.GetId()] = item
3385	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3386	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3387	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3388	if 'Primary' in UseList[item]['Extinction'][1]:
3389	Ekey = ['Ep',]
3390	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3391	Ekey = ['Es',]
3392	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3393	Ekey = ['Eg',]
3394	else:
3395	Ekey = ['Eg','Es']
3396	for ekey in Ekey:
3397	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3398	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3399	Indx[Eref.GetId()] = [item,ekey]
3400	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3401	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3402	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3403	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3404	Indx[Eval.GetId()] = [item,ekey]
3405	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3406	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3407	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3408
3409	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3410	return extSizer
3411
3412	if DData.GetSizer():
3413	DData.GetSizer().Clear(True)
3414	mainSizer = wx.BoxSizer(wx.VERTICAL)
3415	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3416	if PWDR:
3417	mainSizer.Add(PlotSizer())
3418
3419	for item in keyList:
3420	histData = UseList[item]
3421	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3422	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3423	showData.SetValue(UseList[item]['Show'])
3424	Indx[showData.GetId()] = item
3425	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3426	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3427	copyData = wx.Button(DData,-1,label=' Copy?')
3428	Indx[copyData.GetId()] = item
3429	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3430	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3431	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3432	Indx[copyFlags.GetId()] = item
3433	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3434	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3435	mainSizer.Add((5,5),0)
3436	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3437	mainSizer.Add((0,5),0)
3438
3439	if UseList[item]['Show']:
3440	mainSizer.Add(ScaleSizer())
3441	mainSizer.Add((0,5),0)
3442
3443	if item[:4] == 'PWDR' and UseList[item]['Show']:
3444	if UseList[item]['Size'][0] == 'isotropic':
3445	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3446	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3447	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3448	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3449	mainSizer.Add(isoSizer)
3450	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3451	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3452	elif UseList[item]['Size'][0] == 'uniaxial':
3453	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3454	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3455	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3456	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3457	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3458	mainSizer.Add(uniSizer)
3459	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3460	elif UseList[item]['Size'][0] == 'ellipsoidal':
3461	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3462	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3463	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3464	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3465	mainSizer.Add(ellSizer)
3466	mainSizer.Add(EllSizeDataSizer())
3467	mainSizer.Add((0,5),0)
3468
3469	if UseList[item]['Mustrain'][0] == 'isotropic':
3470	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3471	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3472	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3473	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3474	mainSizer.Add(isoSizer)
3475	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3476	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3477	mainSizer.Add((0,5),0)
3478	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3479	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3480	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3481	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3482	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3483	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3484	mainSizer.Add(uniSizer)
3485	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3486	elif UseList[item]['Mustrain'][0] == 'generalized':
3487	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3488	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3489	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3490	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3491	mainSizer.Add(genSizer)
3492	mainSizer.Add(GenStrainDataSizer())
3493	mainSizer.Add((0,5),0)
3494
3495	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3496	mainSizer.Add(HstrainSizer())
3497
3498	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3499	poSizer = wx.BoxSizer(wx.VERTICAL)
3500	POData = UseList[item]['Pref.Ori.']
3501	poSizer.Add(PoTopSizer(POData))
3502	if POData[0] == 'MD':
3503	poSizer.Add(MDDataSizer(POData))
3504	else: #'SH'
3505	if POData[4]: #SH order > 0
3506	poSizer.Add(SHDataSizer(POData))
3507
3508	mainSizer.Add(poSizer)
3509	mainSizer.Add((0,5),0)
3510	#Extinction 'Extinction':[0.0,False]
3511	mainSizer.Add(ExtSizer())
3512	mainSizer.Add((0,5),0)
3513	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3514	mainSizer.Add((0,5),0)
3515	mainSizer.Add(SCExtSizer())
3516	mainSizer.Add((0,5),0)
3517	pass
3518	mainSizer.Add((5,5),0)
3519
3520	DData.SetSizer(mainSizer,True)
3521	mainSizer.FitInside(G2frame.dataFrame)
3522	Size = mainSizer.GetMinSize()
3523	Size[0] += 40
3524	Size[1] = max(Size[1],290) + 20
3525	DData.SetSize(Size)
3526	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3527	Size[1] = min(Size[1],450)
3528	G2frame.dataFrame.setSizePosLeft(Size)
3529
3530	def OnHklfAdd(event):
3531	UseList = data['Histograms']
3532	keyList = UseList.keys()
3533	TextList = []
3534	if G2frame.PatternTree.GetCount():
3535	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3536	while item:
3537	name = G2frame.PatternTree.GetItemText(item)
3538	if name not in keyList and 'HKLF' in name:
3539	TextList.append(name)
3540	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3541	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3542	try:
3543	if dlg.ShowModal() == wx.ID_OK:
3544	result = dlg.GetSelections()
3545	for i in result:
3546	histoName = TextList[i]
3547	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3548	'Extinction':['Lorentzian','Secondary Type I',
3549	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3550	data['Histograms'] = UseList
3551	wx.BeginBusyCursor()
3552	UpdateHKLFdata(histoName)
3553	wx.EndBusyCursor()
3554	wx.CallAfter(UpdateDData)
3555	finally:
3556	dlg.Destroy()
3557
3558	def UpdateHKLFdata(histoName):
3559	generalData = data['General']
3560	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3561	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3562	SGData = generalData['SGData']
3563	Cell = generalData['Cell'][1:7]
3564	G,g = G2lat.cell2Gmat(Cell)
3565	for ref in reflData:
3566	H = ref[:3]
3567	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3568	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3569	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3570
3571	def OnPwdrAdd(event):
3572	generalData = data['General']
3573	SGData = generalData['SGData']
3574	UseList = data['Histograms']
3575	newList = []
3576	NShkl = len(G2spc.MustrainNames(SGData))
3577	NDij = len(G2spc.HStrainNames(SGData))
3578	keyList = UseList.keys()
3579	TextList = ['All PWDR']
3580	if G2frame.PatternTree.GetCount():
3581	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3582	while item:
3583	name = G2frame.PatternTree.GetItemText(item)
3584	if name not in keyList and 'PWDR' in name:
3585	TextList.append(name)
3586	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3587	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3588	try:
3589	if dlg.ShowModal() == wx.ID_OK:
3590	result = dlg.GetSelections()
3591	for i in result: newList.append(TextList[i])
3592	if 'All PWDR' in newList:
3593	newList = TextList[1:]
3594	for histoName in newList:
3595	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3596	UseList[histoName] = {'Histogram':histoName,'Show':False,
3597	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3598	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3599	[4.,4.,4.,0.,0.,0.],6*[False,]],
3600	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3601	NShkl[0.01,],NShkl[False,]],
3602	'HStrain':[NDij[0.0,],NDij[False,]],
3603	'Extinction':[0.0,False]}
3604	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3605	refList[generalData['Name']] = []
3606	data['Histograms'] = UseList
3607	wx.CallAfter(UpdateDData)
3608	finally:
3609	dlg.Destroy()
3610
3611	def OnDataDelete(event):
3612	UseList = data['Histograms']
3613	keyList = ['All',]+UseList.keys()
3614	keyList.sort()
3615	DelList = []
3616	if UseList:
3617	DelList = []
3618	dlg = wx.MultiChoiceDialog(G2frame,
3619	'Which histogram to delete from this phase?', 'Delete histogram',
3620	keyList, wx.CHOICEDLG_STYLE)
3621	try:
3622	if dlg.ShowModal() == wx.ID_OK:
3623	result = dlg.GetSelections()
3624	for i in result:
3625	DelList.append(keyList[i])
3626	if 'All' in DelList:
3627	DelList = keyList[1:]
3628	for i in DelList:
3629	del UseList[i]
3630	wx.CallAfter(UpdateDData)
3631	finally:
3632	dlg.Destroy()
3633
3634	################################################################################
3635	##### Pawley routines
3636	################################################################################
3637
3638	def FillPawleyReflectionsGrid():
3639
3640	def KeyEditPawleyGrid(event):
3641	colList = G2frame.PawleyRefl.GetSelectedCols()
3642	PawleyPeaks = data['Pawley ref']
3643	if event.GetKeyCode() == wx.WXK_RETURN:
3644	event.Skip(True)
3645	elif event.GetKeyCode() == wx.WXK_CONTROL:
3646	event.Skip(True)
3647	elif event.GetKeyCode() == wx.WXK_SHIFT:
3648	event.Skip(True)
3649	elif colList:
3650	G2frame.PawleyRefl.ClearSelection()
3651	key = event.GetKeyCode()
3652	for col in colList:
3653	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3654	if key == 89: #'Y'
3655	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3656	elif key == 78: #'N'
3657	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3658	FillPawleyReflectionsGrid()
3659
3660	if 'Pawley ref' in data:
3661	PawleyPeaks = data['Pawley ref']
3662	rowLabels = []
3663	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3664	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3665	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3666	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3667	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3668	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3669	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3670	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3671	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3672	if c in [5,6]:
3673	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3674	else:
3675	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3676	G2frame.PawleyRefl.SetMargins(0,0)
3677	G2frame.PawleyRefl.AutoSizeColumns(False)
3678	G2frame.dataFrame.setSizePosLeft([500,300])
3679
3680	def OnPawleyLoad(event):
3681	generalData = data['General']
3682	dmin = generalData['Pawley dmin']
3683	cell = generalData['Cell'][1:7]
3684	A = G2lat.cell2A(cell)
3685	SGData = generalData['SGData']
3686	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3687	PawleyPeaks = []
3688	wx.BeginBusyCursor()
3689	try:
3690	for h,k,l,d in HKLd:
3691	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3692	if not ext:
3693	mul *= 2 #for powder multiplicity
3694	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3695	finally:
3696	wx.EndBusyCursor()
3697	data['Pawley ref'] = PawleyPeaks
3698	FillPawleyReflectionsGrid()
3699
3700	def OnPawleyEstimate(event):
3701	try:
3702	Refs = data['Pawley ref']
3703	Histograms = data['Histograms']
3704	except KeyError:
3705	print '** Error - no histograms defined for this phase **'
3706	return
3707	HistoNames = Histograms.keys()
3708	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3709	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3710	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3711	Inst = dict(zip(Inst[3],Inst[1]))
3712	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3713	if 'Lam' in Inst:
3714	wave = Inst['Lam']
3715	else:
3716	wave = Inst['Lam1']
3717	posCorr = Inst['Zero']
3718	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3719
3720	for ref in Refs:
3721	pos = 2.0asind(wave/(2.0ref[4]))
3722	if 'Bragg' in Sample['Type']:
3723	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3724	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3725	else: #Debye-Scherrer - simple but maybe not right
3726	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3727	indx = np.searchsorted(xdata[0],pos)
3728	try:
3729	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3730	dx = xdata[0][indx+1]-xdata[0][indx]
3731	ref[6] = FWHM*xdata[1][indx]/dx
3732	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3733	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
3734	ref[6] /= (Lorenzpolaref[3])
3735	except IndexError:
3736	pass
3737	FillPawleyReflectionsGrid()
3738
3739	def OnPawleyDelete(event):
3740	dlg = wx.MessageDialog(G2frame,'Do you really want to delete Pawley reflections?','Delete',
3741	wx.YES_NO \| wx.ICON_QUESTION)
3742	try:
3743	result = dlg.ShowModal()
3744	finally:
3745	dlg.Destroy()
3746	if result == wx.ID_YES:
3747	data['Pawley ref'] = []
3748	FillPawleyReflectionsGrid()
3749
3750	################################################################################
3751	##### Fourier routines
3752	################################################################################
3753
3754	def FillMapPeaksGrid():
3755
3756	def RowSelect(event):
3757	r,c = event.GetRow(),event.GetCol()
3758	if r < 0 and c < 0:
3759	if MapPeaks.IsSelection():
3760	MapPeaks.ClearSelection()
3761	else:
3762	for row in range(MapPeaks.GetNumberRows()):
3763	MapPeaks.SelectRow(row,True)
3764
3765	elif c < 0: #only row clicks
3766	if event.ControlDown():
3767	if r in MapPeaks.GetSelectedRows():
3768	MapPeaks.DeselectRow(r)
3769	else:
3770	MapPeaks.SelectRow(r,True)
3771	elif event.ShiftDown():
3772	for row in range(r+1):
3773	MapPeaks.SelectRow(row,True)
3774	else:
3775	MapPeaks.ClearSelection()
3776	MapPeaks.SelectRow(r,True)
3777	G2plt.PlotStructure(G2frame,data)
3778
3779	G2frame.dataFrame.setSizePosLeft([450,300])
3780	if 'Map Peaks' in data:
3781	mapPeaks = data['Map Peaks']
3782	rowLabels = []
3783	for i in range(len(mapPeaks)): rowLabels.append(str(i))
3784	colLabels = ['mag','x','y','z']
3785	Types = 4*[wg.GRID_VALUE_FLOAT+':10,4',]
3786	MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3787	MapPeaks.SetTable(MapPeaksTable, True)
3788	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
3789	for r in range(MapPeaks.GetNumberRows()):
3790	for c in range(MapPeaks.GetNumberCols()):
3791	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3792	MapPeaks.SetMargins(0,0)
3793	MapPeaks.AutoSizeColumns(False)
3794
3795	def OnPeaksMove(event):
3796	if 'Map Peaks' in data:
3797	mapPeaks = data['Map Peaks']
3798	Ind = MapPeaks.GetSelectedRows()
3799	for ind in Ind:
3800	x,y,z = mapPeaks[ind][1:]
3801	AtomAdd(x,y,z,'C')
3802
3803	def OnPeaksClear(event):
3804	data['Map Peaks'] = []
3805	FillMapPeaksGrid()
3806	G2plt.PlotStructure(G2frame,data)
3807
3808	def OnPeaksDelete(event):
3809	if 'Map Peaks' in data:
3810	mapPeaks = data['Map Peaks']
3811	Ind = MapPeaks.GetSelectedRows()
3812	Ind.sort()
3813	Ind.reverse()
3814	for ind in Ind:
3815	mapPeaks = np.delete(mapPeaks,ind,0)
3816	data['Map Peaks'] = mapPeaks
3817	FillMapPeaksGrid()
3818	G2plt.PlotStructure(G2frame,data)
3819
3820	def OnPeaksUnique(event):
3821	if 'Map Peaks' in data:
3822	mapPeaks = data['Map Peaks']
3823	Ind = MapPeaks.GetSelectedRows()
3824	if Ind:
3825	G2mth.PeaksUnique(data,Ind)
3826	FillMapPeaksGrid()
3827	G2plt.PlotStructure(G2frame,data)
3828
3829	def OnFourierMaps(event):
3830	generalData = data['General']
3831	mapData = generalData['Map']
3832	reflName = mapData['RefList']
3833	phaseName = generalData['Name']
3834	if 'PWDR' in reflName:
3835	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3836	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
3837	reflData = reflSets[phaseName]
3838	elif 'HKLF' in reflName:
3839	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3840	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3841	mapData.update(G2mth.FourierMap(data,reflData))
3842	mapData['Flip'] = False
3843	mapSig = np.std(mapData['rho'])
3844	if not data['Drawing']: #if new drawing - no drawing data!
3845	SetupDrawingData()
3846	data['Drawing']['contourLevel'] = 1.
3847	data['Drawing']['mapSize'] = 10.
3848	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
3849	UpdateDrawAtoms()
3850	G2plt.PlotStructure(G2frame,data)
3851
3852	def printRho(SGLaue,rho,rhoMax):
3853	# map printing for testing purposes
3854	dim = len(rho.shape)
3855	if dim == 2:
3856	ix,jy = rho.shape
3857	for j in range(jy):
3858	line = ''
3859	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
3860	line += (jy-j)*' '
3861	for i in range(ix):
3862	r = int(100*rho[i,j]/rhoMax)
3863	line += '%4d'%(r)
3864	print line+'\n'
3865	else:
3866	ix,jy,kz = rho.shape
3867	for k in range(kz):
3868	print 'k = ',k
3869	for j in range(jy):
3870	line = ''
3871	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
3872	line += (jy-j)*' '
3873	for i in range(ix):
3874	r = int(100*rho[i,j,k]/rhoMax)
3875	line += '%4d'%(r)
3876	print line+'\n'
3877	## keep this
3878
3879	def OnSearchMaps(event):
3880
3881	peaks = []
3882	mags = []
3883	print ' Begin fourier map search - can take some time'
3884	time0 = time.time()
3885
3886	pgbar = wx.ProgressDialog('Map search','No. Peaks found =',301.0,
3887	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3888	screenSize = wx.ClientDisplayRect()
3889	Size = pgbar.GetSize()
3890	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3891	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3892	pgbar.SetSize(Size)
3893	try:
3894	peaks,mags = G2mth.SearchMap(data,keepDup=True,Pgbar=pgbar)
3895	finally:
3896	pgbar.Destroy()
3897	sortIdx = np.argsort(mags.flatten())
3898	if len(peaks):
3899	data['Map Peaks'] = np.concatenate((mags,peaks),axis=1)
3900	print ' Map search finished, time = %.2fs'%(time.time()-time0)
3901	Page = G2frame.dataDisplay.FindPage('Map peaks')
3902	G2frame.dataDisplay.ChangeSelection(Page)
3903	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.MapPeaksMenu)
3904	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
3905	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
3906	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)
3907	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2gd.wxID_PEAKSCLEAR)
3908	UpdateDrawAtoms()
3909	FillMapPeaksGrid()
3910	G2plt.PlotStructure(G2frame,data)
3911
3912	def OnChargeFlip(event):
3913	generalData = data['General']
3914	mapData = generalData['Map']
3915	flipData = generalData['Flip']
3916	reflName = flipData['RefList']
3917	phaseName = generalData['Name']
3918	if 'PWDR' in reflName:
3919	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3920	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
3921	reflData = reflSets[phaseName]
3922	elif 'HKLF' in reflName:
3923	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
3924	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3925	else:
3926	print '**** ERROR - No data defined for charge flipping'
3927	return
3928	pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0,
3929	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3930	screenSize = wx.ClientDisplayRect()
3931	Size = pgbar.GetSize()
3932	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3933	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3934	pgbar.SetSize(Size)
3935	try:
3936	mapData.update(G2mth.ChargeFlip(data,reflData,pgbar))
3937	finally:
3938	pgbar.Destroy()
3939	mapData['Flip'] = True
3940	mapSig = np.std(mapData['rho'])
3941	if not data['Drawing']: #if new drawing - no drawing data!
3942	SetupDrawingData()
3943	data['Drawing']['contourLevel'] = 1.
3944	data['Drawing']['mapSize'] = 10.
3945	print ' Charge flip map computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
3946	if mapData['Rcf'] < 99.:
3947	OnSearchMaps(event) #does a plot structure at end
3948	else:
3949	print 'Bad charge flip map - no peak search done'
3950
3951	def OnTextureRefine(event):
3952	print 'refine texture?'
3953	event.Skip()
3954
3955	def OnTextureClear(event):
3956	print 'clear texture?'
3957	event.Skip()
3958
3959	def OnPageChanged(event):
3960	page = event.GetSelection()
3961	text = G2frame.dataDisplay.GetPageText(page)
3962	if text == 'Atoms':
3963	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.AtomsMenu)
3964	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
3965	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD)
3966	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
3967	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT)
3968	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
3969	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
3970	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
3971	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
3972	G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS)
3973	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAngle, id=G2gd.wxID_ATOMSDISAGL)
3974	FillAtomsGrid()
3975	elif text == 'General':
3976	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataGeneral)
3977	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC)
3978	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSearchMaps, id=G2gd.wxID_FOURSEARCH)
3979	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChargeFlip, id=G2gd.wxID_CHARGEFLIP)
3980	UpdateGeneral()
3981	elif text == 'Data':
3982	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataMenu)
3983	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD)
3984	G2frame.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD)
3985	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE)
3986	UpdateDData()
3987	G2plt.PlotSizeStrainPO(G2frame,data,Start=True)
3988	elif text == 'Draw Options':
3989	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataDrawOptions)
3990	UpdateDrawOptions()
3991	G2plt.PlotStructure(G2frame,data)
3992	elif text == 'Draw Atoms':
3993	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DrawAtomsMenu)
3994	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE)
3995	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL)
3996	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR)
3997	G2frame.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR)
3998	G2frame.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT)
3999	G2frame.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV)
4000	G2frame.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM)
4001	G2frame.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD)
4002	G2frame.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL)
4003	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE)
4004	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDAT, id=G2gd.wxID_DRAWDISAGLTOR)
4005	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawPlane, id=G2gd.wxID_DRAWPLANE)
4006	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRBOND)
4007	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRANGLE)
4008	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRPLANE)
4009	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRCHIRAL)
4010	UpdateDrawAtoms()
4011	G2plt.PlotStructure(G2frame,data)
4012	elif text == 'Pawley reflections':
4013	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.PawleyMenu)
4014	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD)
4015	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyEstimate, id=G2gd.wxID_PAWLEYESTIMATE)
4016	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyDelete, id=G2gd.wxID_PAWLEYDELETE)
4017	FillPawleyReflectionsGrid()
4018	elif text == 'Texture':
4019	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.TextureMenu)
4020	G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureRefine, id=G2gd.wxID_REFINETEXTURE)
4021	G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureClear, id=G2gd.wxID_CLEARTEXTURE)
4022	UpdateTexture()
4023	G2plt.PlotTexture(G2frame,data,Start=True)
4024	elif text == 'Map peaks':
4025	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.MapPeaksMenu)
4026	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
4027	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
4028	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)
4029	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2gd.wxID_PEAKSCLEAR)
4030	FillMapPeaksGrid()
4031	G2plt.PlotStructure(G2frame,data)
4032
4033	else:
4034	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
4035	event.Skip()
4036
4037	General = wx.Window(G2frame.dataDisplay)
4038	G2frame.dataDisplay.AddPage(General,'General')
4039	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataGeneral)
4040	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC)
4041	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSearchMaps, id=G2gd.wxID_FOURSEARCH)
4042	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChargeFlip, id=G2gd.wxID_CHARGEFLIP)
4043	SetupGeneral()
4044	GeneralData = data['General']
4045	UpdateGeneral()
4046
4047	DData = wx.ScrolledWindow(G2frame.dataDisplay)
4048	G2frame.dataDisplay.AddPage(DData,'Data')
4049	Atoms = G2gd.GSGrid(G2frame.dataDisplay)
4050	G2frame.dataDisplay.AddPage(Atoms,'Atoms')
4051	drawOptions = wx.Window(G2frame.dataDisplay)
4052	G2frame.dataDisplay.AddPage(drawOptions,'Draw Options')
4053	drawAtoms = G2gd.GSGrid(G2frame.dataDisplay)
4054	G2frame.dataDisplay.AddPage(drawAtoms,'Draw Atoms')
4055	Texture = wx.ScrolledWindow(G2frame.dataDisplay)
4056	G2frame.dataDisplay.AddPage(Texture,'Texture')
4057	MapPeaks = G2gd.GSGrid(G2frame.dataDisplay)
4058	G2frame.dataDisplay.AddPage(MapPeaks,'Map peaks')
4059	G2frame.PawleyRefl = G2gd.GSGrid(G2frame.dataDisplay)
4060	G2frame.dataDisplay.AddPage(G2frame.PawleyRefl,'Pawley reflections')
4061
4062	G2frame.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
4063	G2frame.dataDisplay.SetSelection(oldPage)
4064
4065

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