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source: trunk/GSASIIphsGUI.py @ 185

Last change on this file since 185 was 185, checked in by vondreele, 13 years ago
testpos & atom color fixes
File size: 111.3 KB

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1	#GSASII - phase data display routines
2	import wx
3	import wx.grid as wg
4	import matplotlib as mpl
5	import math
6	import copy
7	import time
8	import sys
9	import random as ran
10	import cPickle
11	import GSASIIpath
12	import GSASIIlattice as G2lat
13	import GSASIIspc as G2spc
14	import GSASIIElem as G2elem
15	import GSASIIplot as G2plt
16	import GSASIIgrid as G2gd
17	import numpy as np
18	import numpy.linalg as nl
19
20	VERY_LIGHT_GREY = wx.Colour(235,235,235)
21	WHITE = wx.Colour(255,255,255)
22	BLACK = wx.Colour(0,0,0)
23
24	# trig functions in degrees
25	sind = lambda x: math.sin(x*math.pi/180.)
26	tand = lambda x: math.tan(x*math.pi/180.)
27	cosd = lambda x: math.cos(x*math.pi/180.)
28	asind = lambda x: 180.*math.asin(x)/math.pi
29
30	class SymOpDialog(wx.Dialog):
31	def __init__(self,parent,SGData,New=True):
32	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
33	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
34	panel = wx.Panel(self)
35	self.SGData = SGData
36	self.New = New
37	self.OpSelected = [0,0,0,[0,0,0],False]
38	mainSizer = wx.BoxSizer(wx.VERTICAL)
39	mainSizer.Add((5,5),0)
40	if SGData['SGInv']:
41	choice = ['No','Yes']
42	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
43	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
44	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
45	mainSizer.Add((5,5),0)
46	if SGData['SGLatt'] != 'P':
47	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
48	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
49	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
50	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
51	mainSizer.Add((5,5),0)
52	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
53	Ncol = 2
54	else:
55	Ncol = 3
56	OpList = []
57	for M,T in SGData['SGOps']:
58	OpList.append(G2spc.MT2text(M,T))
59	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
60	majorDimension=Ncol)
61	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
62	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
63	mainSizer.Add((5,5),0)
64	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
65	mainSizer.Add((5,5),0)
66	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
67	cellSizer.Add((5,0),0)
68	cellName = ['X','Y','Z']
69	self.cell = []
70	for i in range(3):
71	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
72	self.cell[-1].SetRange(-3,3)
73	self.cell[-1].SetValue(0)
74	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
75	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
76	mainSizer.Add(cellSizer,0,)
77	if self.New:
78	choice = ['No','Yes']
79	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
80	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
81	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
82	mainSizer.Add((5,5),0)
83
84	OkBtn = wx.Button(panel,-1,"Ok")
85	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
86	cancelBtn = wx.Button(panel,-1,"Cancel")
87	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
88	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
89	btnSizer.Add((20,20),1)
90	btnSizer.Add(OkBtn)
91	btnSizer.Add((20,20),1)
92	btnSizer.Add(cancelBtn)
93	btnSizer.Add((20,20),1)
94
95	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
96	panel.SetSizer(mainSizer)
97	panel.Fit()
98	self.Fit()
99
100	def OnOpSelect(self,event):
101	if self.SGData['SGInv']:
102	self.OpSelected[0] = self.inv.GetSelection()
103	if self.SGData['SGLatt'] != 'P':
104	self.OpSelected[1] = self.latt.GetSelection()
105	self.OpSelected[2] = self.oprs.GetSelection()
106	for i in range(3):
107	self.OpSelected[3][i] = float(self.cell[i].GetValue())
108	if self.New:
109	self.OpSelected[4] = self.new.GetSelection()
110
111	def GetSelection(self):
112	return self.OpSelected
113
114	def OnOk(self,event):
115	parent = self.GetParent()
116	parent.Raise()
117	self.EndModal(wx.ID_OK)
118	self.Destroy()
119
120	def OnCancel(self,event):
121	parent = self.GetParent()
122	parent.Raise()
123	self.EndModal(wx.ID_CANCEL)
124	self.Destroy()
125
126	def UpdatePhaseData(self,item,data,oldPage):
127
128	Atoms = []
129	if self.dataDisplay:
130	self.dataDisplay.Destroy()
131	PhaseName = self.PatternTree.GetItemText(item)
132	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
133	self.dataFrame.SetLabel('Phase Data for '+PhaseName)
134	self.dataFrame.CreateStatusBar()
135	self.dataDisplay = G2gd.GSNoteBook(parent=self.dataFrame,size=self.dataFrame.GetClientSize())
136
137	def SetupGeneral():
138	generalData = data['General']
139	atomData = data['Atoms']
140	generalData['AtomTypes'] = []
141	generalData['NoAtoms'] = {}
142	generalData['BondRadii'] = []
143	generalData['AngleRadii'] = []
144	generalData['vdWRadii'] = []
145	generalData['AtomMass'] = []
146	generalData['Color'] = []
147	generalData['Mydir'] = self.dirname
148	cx,ct,cs,cia = [3,1,7,9]
149	generalData['AtomPtrs'] = [cx,ct,cs,cia]
150	if generalData['Type'] =='macromolecular':
151	cx,ct,cs,cia = [6,4,10,12]
152	generalData['AtomPtrs'] = [cx,ct,cs,cia]
153	for atom in atomData:
154	atom[ct] = atom[ct].lower().capitalize() #force to standard form
155	if generalData['AtomTypes'].count(atom[ct]):
156	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
157	elif atom[ct] != 'UNK':
158	Info = G2elem.GetAtomInfo(atom[ct])
159	generalData['AtomTypes'].append(atom[ct])
160	generalData['BondRadii'].append(Info['Drad'])
161	generalData['AngleRadii'].append(Info['Arad'])
162	generalData['vdWRadii'].append(Info['Vdrad'])
163	generalData['AtomMass'].append(Info['Mass'])
164	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
165	generalData['Color'].append(Info['Color'])
166
167	def UpdateGeneral():
168
169	''' default dictionary structure for phase data: (taken from GSASII.py)
170	'General':{
171	'Name':PhaseName
172	'Type':'nuclear'
173	'SGData':SGData
174	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
175	'AtomPtrs':[]
176	'Histogram list':['',]
177	'Pawley dmin':1.0}
178	'Atoms':[]
179	'Drawing':{}
180	'''
181	phaseTypes = ['nuclear','modulated','magnetic','macromolecular','Pawley']
182	SetupGeneral()
183	generalData = data['General']
184
185	def OnPhaseName(event):
186	oldName = generalData['Name']
187	generalData['Name'] = NameTxt.GetValue()
188	self.G2plotNB.Rename(oldName,generalData['Name'])
189	self.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
190	self.PatternTree.SetItemText(item,generalData['Name'])
191
192	def OnPhaseType(event):
193	if not generalData['AtomTypes']: #can change only if no atoms!
194	generalData['Type'] = TypeTxt.GetValue()
195	dataDisplay.Destroy() #needed to clear away bad cellSizer, etc.
196	UpdateGeneral()
197	if generalData['Type'] == 'Pawley':
198	if self.dataDisplay.FindPage('Atoms'):
199	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Atoms'))
200	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Options'))
201	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Atoms'))
202	self.dataDisplay.AdvanceSelection()
203	if not self.dataDisplay.FindPage('Pawley reflections'):
204	self.dataDisplay.AddPage(G2gd.GSGrid(self.dataDisplay),'Pawley reflections')
205	else:
206	TypeTxt.SetValue(generalData['Type'])
207
208
209	def OnSpaceGroup(event):
210	SpcGp = SGTxt.GetValue()
211	SGErr,SGData = G2spc.SpcGroup(SpcGp)
212	if SGErr:
213	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
214	SGTxt.SetValue(generalData['SGData']['SpGrp'])
215	msg = 'Space Group Error'
216	Style = wx.ICON_EXCLAMATION
217	else:
218	text = G2spc.SGPrint(SGData)
219	generalData['SGData'] = SGData
220	msg = 'Space Group Information'
221	Style = wx.ICON_INFORMATION
222	Text = ''
223	for line in text:
224	Text += line+'\n'
225	wx.MessageBox(Text,caption=msg,style=Style)
226	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
227	UpdateGeneral()
228
229	def OnCellRef(event):
230	generalData['Cell'][0] = cellRef.GetValue()
231
232	def OnCellChange(event):
233	SGData = generalData['SGData']
234	laue = SGData['SGLaue']
235	if laue == '2/m':
236	laue += SGData['SGUniq']
237	cell = generalData['Cell']
238	Obj = event.GetEventObject()
239	ObjId = cellList.index(Obj.GetId())
240	try:
241	value = max(1.0,float(Obj.GetValue()))
242	except ValueError:
243	if ObjId < 3: #bad cell edge - reset
244	value = controls[6+ObjId]
245	else: #bad angle
246	value = 90.
247	if laue in ['m3','m3m']:
248	cell[1] = cell[2] = cell[3] = value
249	cell[4] = cell[5] = cell[6] = 90.0
250	Obj.SetValue("%.5f"%(cell[1]))
251	elif laue in ['3R','3mR']:
252	if ObjId == 0:
253	cell[1] = cell[2] = cell[3] = value
254	Obj.SetValue("%.5f"%(cell[1]))
255	else:
256	cell[4] = cell[5] = cell[6] = value
257	Obj.SetValue("%.5f"%(cell[4]))
258	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
259	if ObjId == 0:
260	cell[1] = cell[2] = value
261	Obj.SetValue("%.5f"%(cell[1]))
262	else:
263	cell[3] = value
264	Obj.SetValue("%.5f"%(cell[3]))
265	elif laue in ['mmm']:
266	cell[ObjId+1] = value
267	Obj.SetValue("%.5f"%(cell[ObjId+1]))
268	elif laue in ['2/m'+'a']:
269	if ObjId != 3:
270	cell[ObjId+1] = value
271	Obj.SetValue("%.5f"%(cell[ObjId+1]))
272	else:
273	cell[4] = value
274	Obj.SetValue("%.3f"%(cell[4]))
275	elif laue in ['2/m'+'b']:
276	if ObjId != 3:
277	cell[ObjId+1] = value
278	Obj.SetValue("%.5f"%(cell[ObjId+1]))
279	else:
280	cell[5] = value
281	Obj.SetValue("%.3f"%(cell[5]))
282	elif laue in ['2/m'+'c']:
283	if ObjId != 3:
284	cell[ObjId+1] = value
285	Obj.SetValue("%.5f"%(cell[ObjId+1]))
286	else:
287	cell[6] = value
288	Obj.SetValue("%.3f"%(cell[6]))
289	else:
290	cell[ObjId+1] = value
291	if ObjId < 3:
292	Obj.SetValue("%.5f"%(cell[1+ObjId]))
293	else:
294	Obj.SetValue("%.3f"%(cell[1+ObjId]))
295	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
296	volVal.SetValue("%.3f"%(cell[7]))
297	generalData['Cell'] = cell
298	dataDisplay.Destroy() #needed to clear away bad cellSizer, etc.
299	UpdateGeneral()
300
301	def OnPawleyVal(event):
302	try:
303	dmin = float(pawlVal.GetValue())
304	if 0.25 <= dmin <= 10.:
305	generalData['Pawley dmin'] = dmin
306	except ValueError:
307	pass
308	pawlVal.SetValue("%.2f"%(generalData['Pawley dmin'])) #reset in case of error
309
310	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
311	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
312	[['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])],
313	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
314	[True,True,True,False],[0,1,2,0])],
315	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
316	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
317	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
318	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
319	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
320	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
321	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
322	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
323	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
324
325	General.DestroyChildren()
326	dataDisplay = wx.Panel(General)
327	mainSizer = wx.BoxSizer(wx.VERTICAL)
328	mainSizer.Add((5,5),0)
329	mainSizer.Add(wx.StaticText(dataDisplay,-1,'General phase data:'),0,wx.ALIGN_CENTER_VERTICAL)
330	mainSizer.Add((5,5),0)
331	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
332	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
333	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
334	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
335	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
336	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
337	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
338	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=phaseTypes,
339	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
340	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
341	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
342	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
343	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
344	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
345	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
346	mainSizer.Add(nameSizer,0)
347	mainSizer.Add((5,5),0)
348	cell = generalData['Cell']
349	laue = generalData['SGData']['SGLaue']
350	if laue == '2/m':
351	laue += generalData['SGData']['SGUniq']
352	for cellGUI in cellGUIlist:
353	if laue in cellGUI[0]:
354	useGUI = cellGUI
355	cellList = []
356	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
357	cellRef = wx.CheckBox(dataDisplay,label='Refine unit cell:')
358	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
359	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
360	cellRef.SetValue(cell[0])
361	for txt,fmt,ifEdit,Id in useGUI[2]:
362	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
363	if ifEdit: #a,b,c,etc.
364	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
365	style=wx.TE_PROCESS_ENTER)
366	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
367	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
368	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
369	cellList.append(cellVal.GetId())
370	else: #volume
371	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
372	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
373	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
374	mainSizer.Add(cellSizer,0)
375	mainSizer.Add((5,5),0)
376
377	if len(generalData['AtomTypes']):
378	mass = 0.
379	for i,elem in enumerate(generalData['AtomTypes']):
380	mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i]
381	denSizer = wx.BoxSizer(wx.HORIZONTAL)
382	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
383	Volume = generalData['Cell'][7]
384	density = mass/(0.6022137*Volume)
385	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
386	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
387	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
388	if generalData['Type'] == 'macromolecular' and mass > 0.0:
389	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
390	0,wx.ALIGN_CENTER_VERTICAL)
391	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY)
392	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
393	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
394	mainSizer.Add(denSizer)
395	mainSizer.Add((5,5),0)
396
397	elemSizer = wx.FlexGridSizer(7,len(generalData['AtomTypes'])+1,1,1)
398	elemSizer.Add(wx.StaticText(dataDisplay,label='Elements'),0,wx.ALIGN_CENTER_VERTICAL)
399	for elem in generalData['AtomTypes']:
400	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
401	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
402	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
403	elemSizer.Add(wx.StaticText(dataDisplay,label='No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
404	for elem in generalData['AtomTypes']:
405	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
406	style=wx.TE_READONLY)
407	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
408	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
409	elemSizer.Add(wx.StaticText(dataDisplay,label='Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
410	for wt in generalData['AtomMass']:
411	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
412	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
413	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
414	elemSizer.Add(wx.StaticText(dataDisplay,label='Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
415	for rad in generalData['BondRadii']:
416	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
417	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
418	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
419	elemSizer.Add(wx.StaticText(dataDisplay,label='Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
420	for rad in generalData['AngleRadii']:
421	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
422	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
423	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
424	elemSizer.Add(wx.StaticText(dataDisplay,label='van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
425	for rad in generalData['vdWRadii']:
426	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
427	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
428	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
429	elemSizer.Add(wx.StaticText(dataDisplay,label='Default color'),0,wx.ALIGN_CENTER_VERTICAL)
430	for color in generalData['Color']:
431	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
432	colorTxt.SetBackgroundColour(color)
433	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
434	mainSizer.Add(elemSizer)
435
436	elif generalData['Type'] == 'Pawley':
437	pawlSizer = wx.BoxSizer(wx.HORIZONTAL)
438	pawlSizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
439	pawlVal = wx.TextCtrl(dataDisplay,value='%.2f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
440	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
441	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
442	pawlSizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
443	mainSizer.Add(pawlSizer)
444
445	dataDisplay.SetSizer(mainSizer)
446	Size = mainSizer.Fit(self.dataFrame)
447	Size[1] += 26 #compensate for status bar
448	dataDisplay.SetSize(Size)
449	self.dataFrame.setSizePosLeft(Size)
450
451	def FillAtomsGrid():
452
453	self.dataFrame.setSizePosLeft([700,300])
454	generalData = data['General']
455	atomData = data['Atoms']
456	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
457	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT]
458	if atomData:
459	for item in Items:
460	self.dataFrame.AtomsMenu.Enable(item,True)
461	else:
462	for item in Items:
463	self.dataFrame.AtomsMenu.Enable(item,False)
464
465	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
466	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",
467	wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
468	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
469	Types += 7*[wg.GRID_VALUE_FLOAT+':10,4',]
470	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
471	if generalData['Type'] == 'magnetic':
472	colLabels += ['Mx','My','Mz']
473	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
474	Types += [
475	wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4']
476	elif generalData['Type'] == 'macromolecular':
477	colLabels = ['res no','residue','chain'] + colLabels
478	Types = [wg.GRID_VALUE_STRING,
479	wg.GRID_VALUE_CHOICE+AAchoice,
480	wg.GRID_VALUE_STRING] + Types
481	elif generalData['Type'] == 'modulated':
482	Types += []
483	colLabels += []
484
485	def RefreshAtomGrid(event):
486
487	r,c = event.GetRow(),event.GetCol()
488	if r < 0 and c < 0:
489	for row in range(Atoms.GetNumberRows()):
490	Atoms.SelectRow(row,True)
491	if r < 0: #double click on col label! Change all atoms!
492	sel = -1
493	noSkip = True
494	if Atoms.GetColLabelValue(c) == 'refine':
495	Type = generalData['Type']
496	if Type in ['nuclear','macromolecular']:
497	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
498	elif Type in ['magnetic',]:
499	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
500	dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice)
501	if dlg.ShowModal() == wx.ID_OK:
502	sel = dlg.GetSelections()
503	parms = ''
504	for x in sel:
505	parms += choice[x][0]
506	dlg.Destroy()
507	elif Atoms.GetColLabelValue(c) == 'I/A':
508	choice = ['Isotropic','Anisotropic']
509	dlg = wx.SingleChoiceDialog(self,'Select','Thermal Motion',choice)
510	if dlg.ShowModal() == wx.ID_OK:
511	sel = dlg.GetSelection()
512	parms = choice[sel][0]
513	dlg.Destroy()
514	elif Atoms.GetColLabelValue(c) == 'Type':
515	choice = generalData['AtomTypes']
516	dlg = wx.SingleChoiceDialog(self,'Select','Atom types',choice)
517	if dlg.ShowModal() == wx.ID_OK:
518	sel = dlg.GetSelection()
519	parms = choice[sel]
520	noSkip = False
521	Atoms.ClearSelection()
522	for row in range(Atoms.GetNumberRows()):
523	if parms == atomData[row][c]:
524	Atoms.SelectRow(row,True)
525	elif Atoms.GetColLabelValue(c) == 'residue':
526	choice = []
527	for r in range(Atoms.GetNumberRows()):
528	if str(atomData[r][c]) not in choice:
529	choice.append(str(atomData[r][c]))
530	choice.sort()
531	dlg = wx.SingleChoiceDialog(self,'Select','Residue',choice)
532	if dlg.ShowModal() == wx.ID_OK:
533	sel = dlg.GetSelection()
534	parms = choice[sel]
535	noSkip = False
536	Atoms.ClearSelection()
537	for row in range(Atoms.GetNumberRows()):
538	if parms == atomData[row][c]:
539	Atoms.SelectRow(row,True)
540	elif Atoms.GetColLabelValue(c) == 'res no':
541	choice = []
542	for r in range(Atoms.GetNumberRows()):
543	if str(atomData[r][c]) not in choice:
544	choice.append(str(atomData[r][c]))
545	dlg = wx.SingleChoiceDialog(self,'Select','Residue no.',choice)
546	if dlg.ShowModal() == wx.ID_OK:
547	sel = dlg.GetSelection()
548	parms = choice[sel]
549	noSkip = False
550	Atoms.ClearSelection()
551	for row in range(Atoms.GetNumberRows()):
552	if int(parms) == atomData[row][c]:
553	Atoms.SelectRow(row,True)
554	elif Atoms.GetColLabelValue(c) == 'chain':
555	choice = []
556	for r in range(Atoms.GetNumberRows()):
557	if atomData[r][c] not in choice:
558	choice.append(atomData[r][c])
559	dlg = wx.SingleChoiceDialog(self,'Select','Chain',choice)
560	if dlg.ShowModal() == wx.ID_OK:
561	sel = dlg.GetSelection()
562	parms = choice[sel]
563	noSkip = False
564	Atoms.ClearSelection()
565	for row in range(Atoms.GetNumberRows()):
566	if parms == atomData[row][c]:
567	Atoms.SelectRow(row,True)
568	dlg.Destroy()
569	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
570	pass #& then change all 'I' atoms
571	if sel >= 0 and noSkip:
572	ui = colLabels.index('U11')
573	us = colLabels.index('Uiso')
574	ss = colLabels.index('site sym')
575	for r in range(Atoms.GetNumberRows()):
576	ID = atomData[r][-1]
577	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
578	if parms == 'A': #'I' --> 'A'
579	Uiso = float(Atoms.GetCellValue(r,us))
580	sytsym = atomData[r][ss]
581	CSI = G2spc.GetCSuinel(sytsym)
582	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
583	atomData[r][us] = 0.0
584	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
585	for i in range(6):
586	ci = ui+i
587	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
588	if CSI[2][i]:
589	Atoms.SetCellStyle(r,ci,WHITE,False)
590	else: #'A' --> 'I'
591	Uij = atomData[r][ui:ui+6]
592	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
593	atomData[r][us] = Uiso
594	Atoms.SetCellStyle(r,us,WHITE,False)
595	for i in range(6):
596	ci = ui+i
597	atomData[r][ci] = 0.0
598	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
599	atomData[r][c] = parms
600	if 'Atoms' in data['Drawing']:
601	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
602	FillAtomsGrid()
603
604	def ChangeAtomCell(event):
605
606	def chkUij(Uij,CSI):
607	return Uij
608
609	r,c = event.GetRow(),event.GetCol()
610	if r >= 0 and c >= 0:
611	ID = atomData[r][-1]
612	if Atoms.GetColLabelValue(c) in ['x','y','z']:
613	ci = colLabels.index('x')
614	XYZ = atomData[r][ci:ci+3]
615	if None in XYZ:
616	XYZ = [0,0,0]
617	SScol = colLabels.index('site sym')
618	Mulcol = colLabels.index('mult')
619	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
620	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
621	atomData[r][SScol] = Sytsym
622	atomData[r][Mulcol] = Mult
623	if atomData[r][colLabels.index('I/A')] == 'A':
624	ui = colLabels.index('U11')
625	CSI = G2spc.GetCSuinel(Sytsym)
626	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
627	for i in range(6):
628	ci = i+ui
629	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
630	if CSI[2][i]:
631	Atoms.SetCellStyle(r,ci,WHITE,False)
632	SetupGeneral()
633	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
634	if atomData[r][c] == 'I':
635	Uij = atomData[r][c+2:c+8]
636	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
637	Atoms.SetCellStyle(r,c+1,WHITE,False)
638	Atoms.SetCellTextColour(r,c+1,BLACK)
639	for i in range(6):
640	ci = i+colLabels.index('U11')
641	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
642	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
643	atomData[r][ci] = 0.0
644	else:
645	value = atomData[r][c+1]
646	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
647	atomData[r][c+1] = 0.0
648	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
649	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
650	for i in range(6):
651	ci = i+colLabels.index('U11')
652	atomData[r][ci] = value*CSI[3][i]
653	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
654	Atoms.SetCellTextColour(r,ci,BLACK)
655	if CSI[2][i]:
656	Atoms.SetCellStyle(r,ci,WHITE,False)
657	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
658	value = atomData[r][c]
659	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
660	iUij = CSI[0][c-colLabels.index('U11')]
661	for i in range(6):
662	if iUij == CSI[0][i]:
663	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
664	if 'Atoms' in data['Drawing']:
665	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
666	FindBonds()
667
668	def AtomTypeSelect(event):
669	r,c = event.GetRow(),event.GetCol()
670	if Atoms.GetColLabelValue(c) == 'Type':
671	PE = G2elem.PickElement(self)
672	if PE.ShowModal() == wx.ID_OK:
673	atomData[r][c] = PE.Elem.strip()
674	name = atomData[r][c]
675	if len(name) in [2,4]:
676	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
677	else:
678	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
679	PE.Destroy()
680	SetupGeneral()
681	FillAtomsGrid()
682	value = Atoms.GetCellValue(r,c)
683	atomData[r][c] = value
684	ID = atomData[r][-1]
685	if 'Atoms' in data['Drawing']:
686	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
687	else:
688	event.Skip()
689
690	def RowSelect(event):
691	r,c = event.GetRow(),event.GetCol()
692	if r < 0 and c < 0:
693	if Atoms.IsSelection():
694	Atoms.ClearSelection()
695	elif c < 0: #only row clicks
696	if event.ControlDown():
697	if r in Atoms.GetSelectedRows():
698	Atoms.DeselectRow(r)
699	else:
700	Atoms.SelectRow(r,True)
701	elif event.ShiftDown():
702	for row in range(r+1):
703	Atoms.SelectRow(row,True)
704	else:
705	Atoms.ClearSelection()
706	Atoms.SelectRow(r,True)
707
708	def ChangeSelection(event):
709	r,c = event.GetRow(),event.GetCol()
710	if r < 0 and c < 0:
711	Atoms.ClearSelection()
712	if c < 0:
713	if r in Atoms.GetSelectedRows():
714	Atoms.DeselectRow(r)
715	else:
716	Atoms.SelectRow(r,True)
717	if r < 0:
718	if c in Atoms.GetSelectedCols():
719	Atoms.DeselectCol(c)
720	else:
721	Atoms.SelectCol(c,True)
722
723	table = []
724	rowLabels = []
725	for i,atom in enumerate(atomData):
726	table.append(atom)
727	rowLabels.append(str(i+1))
728	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
729	Atoms.SetTable(atomTable, True)
730	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
731	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
732	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
733	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
734	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
735	Atoms.SetMargins(0,0)
736	Atoms.AutoSizeColumns(False)
737	colType = colLabels.index('Type')
738	colSS = colLabels.index('site sym')
739	colIA = colLabels.index('I/A')
740	colU11 = colLabels.index('U11')
741	colUiso = colLabels.index('Uiso')
742	for i in range(colU11-1,colU11+6):
743	Atoms.SetColSize(i,50)
744	for row in range(Atoms.GetNumberRows()):
745	Atoms.SetReadOnly(row,colType,True)
746	Atoms.SetReadOnly(row,colSS,True) #site sym
747	Atoms.SetReadOnly(row,colSS+1,True) #Mult
748	if Atoms.GetCellValue(row,colIA) == 'A':
749	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
750	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
751	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
752	for i in range(6):
753	ci = colU11+i
754	Atoms.SetCellTextColour(row,ci,BLACK)
755	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
756	if CSI[2][i]:
757	Atoms.SetCellStyle(row,ci,WHITE,False)
758	else:
759	Atoms.SetCellStyle(row,colUiso,WHITE,False)
760	Atoms.SetCellTextColour(row,colUiso,BLACK)
761	for i in range(6):
762	ci = colU11+i
763	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
764	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
765
766	def OnAtomAdd(event):
767	AtomAdd(0,0,0)
768	FillAtomsGrid()
769	event.StopPropagation()
770
771	def OnAtomTestAdd(event):
772	try:
773	drawData = data['Drawing']
774	x,y,z = drawData['testPos'][0]
775	AtomAdd(x,y,z)
776	except:
777	AtomAdd(0,0,0)
778	FillAtomsGrid()
779	event.StopPropagation()
780
781	def AtomAdd(x,y,z):
782	atomData = data['Atoms']
783	generalData = data['General']
784	Ncol = Atoms.GetNumberCols()
785	atId = ran.randint(0,sys.maxint)
786	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
787	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
788	if generalData['Type'] == 'macromolecular':
789	atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
790	elif generalData['Type'] == 'nuclear':
791	atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
792	elif generalData['Type'] == 'magnetic':
793	atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
794	SetupGeneral()
795	if 'Atoms' in data['Drawing']:
796	DrawAtomAdd(data['Drawing'],atomData[-1])
797	G2plt.PlotStructure(self,data)
798
799	def OnAtomInsert(event):
800	AtomInsert(0,0,0)
801	FillAtomsGrid()
802	event.StopPropagation()
803
804	def OnAtomTestInsert(event):
805	if 'Drawing' in data:
806	drawData = data['Drawing']
807	x,y,z = drawData['testPos'][0]
808	AtomAdd(x,y,z)
809	FillAtomsGrid()
810	event.StopPropagation()
811
812	def AtomInsert(x,y,z):
813	indx = Atoms.GetSelectedRows()
814	if indx:
815	indx = indx[0]
816	atomData = data['Atoms']
817	generalData = data['General']
818	Ncol = Atoms.GetNumberCols()
819	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
820	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
821	atId = ran.randint(0,sys.maxint)
822	if generalData['Type'] == 'macromolecular':
823	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
824	elif generalData['Type'] == 'nuclear':
825	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
826	elif generalData['Type'] == 'magnetic':
827	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])
828	SetupGeneral()
829
830	def AtomDelete(event):
831	indx = Atoms.GetSelectedRows()
832	IDs = []
833	if indx:
834	atomData = data['Atoms']
835	indx.reverse()
836	for ind in indx:
837	atom = atomData[ind]
838	IDs.append(atom[-1])
839	del atomData[ind]
840	if 'Atoms' in data['Drawing']:
841	DrawAtomsDeleteByIDs(IDs)
842	FillAtomsGrid()
843	G2plt.PlotStructure(self,data)
844	event.StopPropagation()
845
846	def AtomRefine(event):
847	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
848	c = colLabels.index('refine')
849	indx = Atoms.GetSelectedRows()
850	if indx:
851	atomData = data['Atoms']
852	generalData = data['General']
853	Type = generalData['Type']
854	if Type in ['nuclear','macromolecular']:
855	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
856	elif Type == 'magnetic':
857	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
858	dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice)
859	if dlg.ShowModal() == wx.ID_OK:
860	sel = dlg.GetSelections()
861	parms = ''
862	for x in sel:
863	parms += choice[x][0]
864	for r in indx:
865	atomData[r][c] = parms
866	Atoms.ForceRefresh()
867	dlg.Destroy()
868
869	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
870	indx = Atoms.GetSelectedRows()
871	if indx:
872	atomData = data['Atoms']
873	generalData = data['General']
874
875	def AtomTransform(event):
876	indx = Atoms.GetSelectedRows()
877	if indx:
878	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
879	cx = colLabels.index('x')
880	cuia = colLabels.index('I/A')
881	cuij = colLabels.index('U11')
882	css = colLabels.index('site sym')
883	atomData = data['Atoms']
884	generalData = data['General']
885	SGData = generalData['SGData']
886	dlg = SymOpDialog(self,SGData,True)
887	try:
888	if dlg.ShowModal() == wx.ID_OK:
889	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
890	Cell = np.array(Cell)
891	cent = SGData['SGCen'][Cent]
892	M,T = SGData['SGOps'][Opr]
893	for ind in indx:
894	XYZ = np.array(atomData[ind][cx:cx+3])
895	XYZ = np.inner(M,XYZ)+T
896	if Inv:
897	XYZ = -XYZ
898	XYZ = XYZ+cent+Cell
899	if New:
900	atom = copy.copy(atomData[ind])
901	else:
902	atom = atomData[ind]
903	atom[cx:cx+3] = XYZ
904	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
905	if atom[cuia] == 'A':
906	Uij = atom[cuij:cuij+6]
907	U = G2spc.Uij2U(Uij)
908	U = np.inner(np.inner(M,U),M)
909	Uij = G2spc.U2Uij(U)
910	atom[cuij:cuij+6] = Uij
911	if New:
912	atomData.append(atom)
913	finally:
914	dlg.Destroy()
915	Atoms.ClearSelection()
916	if New:
917	FillAtomsGrid()
918	else:
919	Atoms.ForceRefresh()
920
921	def SetupDrawingData():
922	generalData = data['General']
923	atomData = data['Atoms']
924	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
925	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
926	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
927	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
928	defaultDrawing = {'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,'backColor':[0,0,0],'depthFog':False,
929	'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85,
930	'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,
931	'unitCellBox':False,'showABC':True,'selectedAtoms':[],
932	'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]}
933	try:
934	drawingData = data['Drawing']
935	except KeyError:
936	data['Drawing'] = {}
937	drawingData = data['Drawing']
938	if not drawingData: #fill with defaults if empty
939	drawingData = copy.copy(defaultDrawing)
940	drawingData['Atoms'] = []
941	cx,ct,cs = [0,0,0]
942	if generalData['Type'] == 'nuclear':
943	cx,ct,cs = [2,1,6] #x, type & style
944	elif generalData['Type'] == 'macromolecular':
945	cx,ct,cs = [5,4,9] #x, type & style
946	elif generalData['Type'] == 'magnetic':
947	cx,ct,cs = [2,1,6] #x, type & style
948	# elif generalData['Type'] == 'modulated':
949	# ????? for future
950	if not drawingData['Atoms']:
951	for atom in atomData:
952	DrawAtomAdd(drawingData,atom)
953	drawingData['atomPtrs'] = [cx,ct,cs]
954	data['Drawing'] = drawingData
955
956	def MakeDrawAtom(atom,oldatom=None):
957	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
958	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
959	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
960	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
961	generalData = data['General']
962	SGData = generalData['SGData']
963	if generalData['Type'] == 'nuclear':
964	if oldatom:
965	opr = oldatom[5]
966	if atom[9] == 'A':
967	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
968	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
969	else:
970	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
971	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
972	else:
973	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
974	['',]+[[255,255,255],]+atom[9:]+[[]]][0]
975	ct,cs = [1,8] #type & color
976	elif generalData['Type'] == 'macromolecular':
977	try:
978	oneLetter = AA3letter.index(atom[1])
979	except ValueError:
980	oneLetter = -1
981	atomInfo = [[atom[1].strip()+atom[0],]+
982	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
983	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[]]][0]
984	ct,cs = [4,11] #type & color
985	elif generalData['Type'] == 'magnetic':
986	if oldatom:
987	atomInfo = [atom[:2]+oldatom[3:]][0]
988	else:
989	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[]]][0]
990	ct,cs = [1,8] #type & color
991	# elif generalData['Type'] == 'modulated':
992	# ????? for future
993	atNum = generalData['AtomTypes'].index(atom[ct])
994	atomInfo[cs] = list(generalData['Color'][atNum])
995	return atomInfo
996
997	def DrawAtomAdd(drawingData,atom):
998	drawingData['Atoms'].append(MakeDrawAtom(atom))
999
1000	def DrawAtomsReplaceByID(drawingData,atom,ID):
1001	IDs = [ID,]
1002	atomData = drawingData['Atoms']
1003	indx = FindAtomIndexByIDs(atomData,IDs)
1004	for ind in indx:
1005	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1006
1007	def UpdateDrawAtoms():
1008	generalData = data['General']
1009	SetupDrawingData()
1010	drawingData = data['Drawing']
1011	cx,ct,cs = drawingData['atomPtrs']
1012	atomData = drawingData['Atoms']
1013	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,
1014	wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5', #x,y,z
1015	wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1016	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1017	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1018	labelChoice = [' ','type','name','number']
1019	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1020	if generalData['Type'] == 'macromolecular':
1021	colLabels = ['Residue','1-letter','Chain'] + colLabels
1022	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING]+Types
1023	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1024	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1025	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1026	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1027	# elif generalData['Type'] == 'modulated':
1028	# Types += []
1029	# colLabels += []
1030
1031	def RefreshAtomGrid(event):
1032
1033	def SetChoice(name,c,n=0):
1034	choice = []
1035	for r in range(len(atomData)):
1036	if n:
1037	srchStr = str(atomData[r][c][:n])
1038	else:
1039	srchStr = str(atomData[r][c])
1040	if srchStr not in choice:
1041	if n:
1042	choice.append(str(atomData[r][c][:n]))
1043	else:
1044	choice.append(str(atomData[r][c]))
1045	choice.sort()
1046
1047	dlg = wx.MultiChoiceDialog(self,'Select',name,choice)
1048	if dlg.ShowModal() == wx.ID_OK:
1049	sel = dlg.GetSelections()
1050	parms = []
1051	for x in sel:
1052	parms.append(choice[x])
1053	noSkip = False
1054	drawAtoms.ClearSelection()
1055	drawingData['selectedAtoms'] = []
1056	for row in range(len(atomData)):
1057	test = atomData[row][c]
1058	if n:
1059	test = test[:n]
1060	if test in parms:
1061	drawAtoms.SelectRow(row,True)
1062	drawingData['selectedAtoms'].append(row)
1063	G2plt.PlotStructure(self,data)
1064	dlg.Destroy()
1065
1066	r,c = event.GetRow(),event.GetCol()
1067	if r < 0 and c < 0:
1068	for row in range(drawAtoms.GetNumberRows()):
1069	drawingData['selectedAtoms'].append(row)
1070	drawAtoms.SelectRow(row,True)
1071	elif r < 0: #dclick on col label
1072	sel = -1
1073	Parms = False
1074	noSkip = True
1075	if drawAtoms.GetColLabelValue(c) == 'Style':
1076	dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice)
1077	if dlg.ShowModal() == wx.ID_OK:
1078	sel = dlg.GetSelection()
1079	parms = styleChoice[sel]
1080	for r in range(len(atomData)):
1081	atomData[r][c] = parms
1082	drawAtoms.SetCellValue(r,c,parms)
1083	FindBonds()
1084	G2plt.PlotStructure(self,data)
1085	dlg.Destroy()
1086	elif drawAtoms.GetColLabelValue(c) == 'Label':
1087	dlg = wx.SingleChoiceDialog(self,'Select','Atom labelling style',labelChoice)
1088	if dlg.ShowModal() == wx.ID_OK:
1089	sel = dlg.GetSelection()
1090	parms = labelChoice[sel]
1091	for r in range(len(atomData)):
1092	atomData[r][c] = parms
1093	drawAtoms.SetCellValue(r,c,parms)
1094	dlg.Destroy()
1095	elif drawAtoms.GetColLabelValue(c) == 'Color':
1096	dlg = wx.ColourDialog(self)
1097	if dlg.ShowModal() == wx.ID_OK:
1098	color = dlg.GetColourData().GetColour()
1099	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1100	attr.SetReadOnly(True)
1101	attr.SetBackgroundColour(color)
1102	for r in range(len(atomData)):
1103	atomData[r][c] = color
1104	drawingData['Atoms'][r][c] = color
1105	drawAtoms.SetAttr(r,c,attr)
1106	UpdateDrawAtoms()
1107	dlg.Destroy()
1108	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1109	SetChoice('Residue',c,3)
1110	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1111	SetChoice('1-letter',c,1)
1112	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1113	SetChoice('Chain',c)
1114	elif drawAtoms.GetColLabelValue(c) == 'Name':
1115	SetChoice('Name',c)
1116	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1117	SetChoice('Name',c)
1118	elif drawAtoms.GetColLabelValue(c) == 'Type':
1119	SetChoice('Type',c)
1120	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1121	drawAtoms.ClearSelection()
1122	else:
1123	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1124	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1125	FindBonds()
1126	elif drawAtoms.GetColLabelValue(c) == 'Color':
1127	color = atomData[r][c]
1128	colors = wx.ColourData()
1129	colors.SetChooseFull(True)
1130	colors.SetCustomColour(0,color)
1131	colors.SetColour(color)
1132	dlg = wx.ColourDialog(self,colors)
1133	dlg.GetColourData().SetCustomColour(0,color)
1134	if dlg.ShowModal() == wx.ID_OK:
1135	color = dlg.GetColourData().GetColour()
1136	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1137	attr.SetReadOnly(True)
1138	attr.SetBackgroundColour(color)
1139	atomData[r][c] = color
1140	drawingData['Atoms'][r][c] = color
1141	drawAtoms.SetAttr(i,cs+2,attr)
1142	dlg.Destroy()
1143	event.StopPropagation()
1144	UpdateDrawAtoms()
1145	G2plt.PlotStructure(self,data)
1146
1147	def RowSelect(event):
1148	r,c = event.GetRow(),event.GetCol()
1149	if r < 0 and c < 0:
1150	if drawAtoms.IsSelection():
1151	drawAtoms.ClearSelection()
1152	elif c < 0: #only row clicks
1153	if event.ControlDown():
1154	if r in drawAtoms.GetSelectedRows():
1155	drawAtoms.DeselectRow(r)
1156	else:
1157	drawAtoms.SelectRow(r,True)
1158	elif event.ShiftDown():
1159	for row in range(r+1):
1160	drawAtoms.SelectRow(row,True)
1161	else:
1162	drawAtoms.ClearSelection()
1163	drawAtoms.SelectRow(r,True)
1164	drawingData['selectedAtoms'] = []
1165	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1166	G2plt.PlotStructure(self,data)
1167
1168	table = []
1169	rowLabels = []
1170	for i,atom in enumerate(drawingData['Atoms']):
1171	table.append(atom[:colLabels.index('I/A')+1])
1172	rowLabels.append(str(i+1))
1173
1174	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1175	drawAtoms.SetTable(atomTable, True)
1176	drawAtoms.SetMargins(0,0)
1177	drawAtoms.AutoSizeColumns(True)
1178	drawAtoms.SetColSize(colLabels.index('Style'),80)
1179	drawAtoms.SetColSize(colLabels.index('Color'),50)
1180	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1181	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1182	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1183	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1184	for i,atom in enumerate(drawingData['Atoms']):
1185	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1186	attr.SetReadOnly(True)
1187	attr.SetBackgroundColour(atom[cs+2])
1188	drawAtoms.SetAttr(i,cs+2,attr)
1189	drawAtoms.SetCellValue(i,cs+2,'')
1190	indx = drawingData['selectedAtoms']
1191	if indx:
1192	for r in range(len(atomData)):
1193	if r in indx:
1194	drawAtoms.SelectRow(r)
1195	for c in range(len(colLabels)):
1196	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1197	attr.SetReadOnly(True)
1198	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1199	if colLabels[c] not in ['Style','Label','Color']:
1200	drawAtoms.SetColAttr(c,attr)
1201	self.dataFrame.setSizePosLeft([600,300])
1202
1203	FindBonds()
1204	drawAtoms.ClearSelection()
1205	G2plt.PlotStructure(self,data)
1206
1207	def DrawAtomStyle(event):
1208	indx = drawAtoms.GetSelectedRows()
1209	if indx:
1210	generalData = data['General']
1211	atomData = data['Drawing']['Atoms']
1212	cx,ct,cs = data['Drawing']['atomPtrs']
1213	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1214	if generalData['Type'] == 'macromolecular':
1215	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1216	'backbone','ribbons','schematic']
1217	dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice)
1218	if dlg.ShowModal() == wx.ID_OK:
1219	sel = dlg.GetSelection()
1220	parms = styleChoice[sel]
1221	for r in indx:
1222	atomData[r][cs] = parms
1223	drawAtoms.SetCellValue(r,cs,parms)
1224	dlg.Destroy()
1225	FindBonds()
1226	drawAtoms.ClearSelection()
1227	G2plt.PlotStructure(self,data)
1228
1229	def DrawAtomLabel(event):
1230	indx = drawAtoms.GetSelectedRows()
1231	if indx:
1232	generalData = data['General']
1233	atomData = data['Drawing']['Atoms']
1234	cx,ct,cs = data['Drawing']['atomPtrs']
1235	styleChoice = [' ','type','name','number']
1236	if generalData['Type'] == 'macromolecular':
1237	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1238	dlg = wx.SingleChoiceDialog(self,'Select','Atom label style',styleChoice)
1239	if dlg.ShowModal() == wx.ID_OK:
1240	sel = dlg.GetSelection()
1241	parms = styleChoice[sel]
1242	for r in indx:
1243	atomData[r][cs+1] = parms
1244	drawAtoms.SetCellValue(r,cs+1,parms)
1245	dlg.Destroy()
1246	drawAtoms.ClearSelection()
1247	G2plt.PlotStructure(self,data)
1248
1249	def DrawAtomColor(event):
1250
1251	indx = drawAtoms.GetSelectedRows()
1252	if indx:
1253	if len(indx) > 1:
1254	self.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1255	else:
1256	self.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1257	generalData = data['General']
1258	atomData = data['Drawing']['Atoms']
1259	cx,ct,cs = data['Drawing']['atomPtrs']
1260	atmColors = []
1261	atmTypes = []
1262	for r in indx:
1263	if atomData[r][cs+2] not in atmColors:
1264	atmColors.append(atomData[r][cs+2])
1265	atmTypes.append(atomData[r][ct])
1266	if len(atmColors) > 16:
1267	break
1268	colors = wx.ColourData()
1269	colors.SetChooseFull(True)
1270	for i,color in enumerate(atmColors):
1271	colors.SetCustomColour(i,color)
1272	dlg = wx.ColourDialog(self,colors)
1273	if dlg.ShowModal() == wx.ID_OK:
1274	for i in range(len(atmColors)):
1275	atmColors[i] = dlg.GetColourData().GetCustomColour(i)
1276	colorDict = dict(zip(atmTypes,atmColors))
1277	for r in indx:
1278	color = colorDict[atomData[r][ct]]
1279	atomData[r][cs+2] = color
1280	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1281	attr.SetBackgroundColour(color)
1282	drawAtoms.SetAttr(r,cs+2,attr)
1283	data['Drawing']['Atoms'][r][cs+2] = color
1284	drawAtoms.ClearSelection()
1285	dlg.Destroy()
1286	self.dataFrame.SetStatusText('')
1287
1288	def ResetAtomColors(event):
1289	generalData = data['General']
1290	atomData = data['Drawing']['Atoms']
1291	cx,ct,cs = data['Drawing']['atomPtrs']
1292	for atom in atomData:
1293	atNum = generalData['AtomTypes'].index(atom[ct])
1294	atom[cs+2] = list(generalData['Color'][atNum])
1295	UpdateDrawAtoms()
1296	drawAtoms.ClearSelection()
1297	G2plt.PlotStructure(self,data)
1298
1299	def SetViewPoint(event):
1300	indx = drawAtoms.GetSelectedRows()
1301	if indx:
1302	atomData = data['Drawing']['Atoms']
1303	cx = data['Drawing']['atomPtrs'][0]
1304	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
1305	drawAtoms.ClearSelection() #do I really want to do this?
1306	G2plt.PlotStructure(self,data)
1307
1308	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
1309	cx = data['Drawing']['atomPtrs'][0]
1310	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
1311	return False
1312	else:
1313	return True
1314
1315	def AddSymEquiv(event):
1316	indx = drawAtoms.GetSelectedRows()
1317	indx.sort()
1318	if indx:
1319	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1320	cx = colLabels.index('x')
1321	cuia = colLabels.index('I/A')
1322	cuij = cuia+2
1323	atomData = data['Drawing']['Atoms']
1324	generalData = data['General']
1325	SGData = generalData['SGData']
1326	dlg = SymOpDialog(self,SGData,False)
1327	try:
1328	if dlg.ShowModal() == wx.ID_OK:
1329	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1330	Cell = np.array(Cell)
1331	cent = SGData['SGCen'][Cent]
1332	M,T = SGData['SGOps'][Opr]
1333	for ind in indx:
1334	XYZ = np.array(atomData[ind][cx:cx+3])
1335	XYZ = np.inner(M,XYZ)+T
1336	if Inv:
1337	XYZ = -XYZ
1338	XYZ = XYZ+cent+Cell
1339	if noDuplicate(XYZ,atomData):
1340	atom = copy.copy(atomData[ind])
1341	atom[cx:cx+3] = XYZ
1342	atomOp = atom[cx+3]
1343	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1344	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1345	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1346	if atom[cuia] == 'A':
1347	Uij = atom[cuij:cuij+6]
1348	U = G2spc.Uij2U(Uij)
1349	U = np.inner(np.inner(M,U),M)
1350	Uij = G2spc.U2Uij(U)
1351	atom[cuij:cuij+6] = Uij
1352	atomData.append(atom)
1353	finally:
1354	dlg.Destroy()
1355	UpdateDrawAtoms()
1356	drawAtoms.ClearSelection()
1357	G2plt.PlotStructure(self,data)
1358
1359	def TransformSymEquiv(event):
1360	indx = drawAtoms.GetSelectedRows()
1361	indx.sort()
1362	if indx:
1363	atomData = data['Drawing']['Atoms']
1364	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1365	cx = colLabels.index('x')
1366	cuia = colLabels.index('I/A')
1367	cuij = cuia+2
1368	atomData = data['Drawing']['Atoms']
1369	generalData = data['General']
1370	SGData = generalData['SGData']
1371	dlg = SymOpDialog(self,SGData,False)
1372	try:
1373	if dlg.ShowModal() == wx.ID_OK:
1374	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1375	Cell = np.array(Cell)
1376	cent = SGData['SGCen'][Cent]
1377	M,T = SGData['SGOps'][Opr]
1378	for ind in indx:
1379	XYZ = np.array(atomData[ind][cx:cx+3])
1380	XYZ = np.inner(M,XYZ)+T
1381	if Inv:
1382	XYZ = -XYZ
1383	XYZ = XYZ+cent+Cell
1384	atom = atomData[ind]
1385	atom[cx:cx+3] = XYZ
1386	atomOp = atom[cx+3]
1387	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1388	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1389	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1390	if atom[cuia] == 'A':
1391	Uij = atom[cuij:cuij+6]
1392	U = G2spc.Uij2U(Uij)
1393	U = np.inner(np.inner(M,U),M)
1394	Uij = G2spc.U2Uij(U)
1395	atom[cuij:cuij+6] = Uij
1396	data['Drawing']['Atoms'] = atomData
1397	finally:
1398	dlg.Destroy()
1399	UpdateDrawAtoms()
1400	drawAtoms.ClearSelection()
1401	G2plt.PlotStructure(self,data)
1402
1403	def FillCoordSphere(event):
1404	generalData = data['General']
1405	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1406	radii = generalData['BondRadii']
1407	atomTypes = generalData['AtomTypes']
1408	try:
1409	indH = atomTypes.index('H')
1410	radii[indH] = 0.5
1411	except:
1412	pass
1413	indx = drawAtoms.GetSelectedRows()
1414	if indx:
1415	indx.sort()
1416	atomData = data['Drawing']['Atoms']
1417	numAtoms = len(atomData)
1418	cx,ct,cs = data['Drawing']['atomPtrs']
1419	generalData = data['General']
1420	SGData = generalData['SGData']
1421	cellArray = G2lat.CellBlock(1)
1422	for ind in indx:
1423	atomA = atomData[ind]
1424	xyzA = np.array(atomA[cx:cx+3])
1425	indA = atomTypes.index(atomA[ct])
1426	for atomB in atomData[:numAtoms]:
1427	indB = atomTypes.index(atomB[ct])
1428	sumR = radii[indA]+radii[indB]
1429	xyzB = np.array(atomB[cx:cx+3])
1430	for xyz in cellArray+xyzB:
1431	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
1432	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
1433	if noDuplicate(xyz,atomData):
1434	oprB = atomB[cx+3]
1435	C = xyz-xyzB
1436	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
1437	newAtom = atomB[:]
1438	newAtom[cx:cx+3] = xyz
1439	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
1440	atomData.append(newAtom)
1441	data['Drawing']['Atoms'] = atomData
1442	UpdateDrawAtoms()
1443	drawAtoms.ClearSelection()
1444	G2plt.PlotStructure(self,data)
1445
1446	def FillUnitCell(event):
1447	indx = drawAtoms.GetSelectedRows()
1448	indx.sort()
1449	if indx:
1450	atomData = data['Drawing']['Atoms']
1451	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1452	cx = colLabels.index('x')
1453	cuia = colLabels.index('I/A')
1454	cuij = cuia+2
1455	generalData = data['General']
1456	SGData = generalData['SGData']
1457	for ind in indx:
1458	atom = atomData[ind]
1459	XYZ = np.array(atom[cx:cx+3])
1460	if atom[cuia] == 'A':
1461	Uij = atom[cuij:cuij+6]
1462	result = G2spc.GenAtom(XYZ,SGData,False,Uij)
1463	for item in result:
1464	atom = copy.copy(atomData[ind])
1465	atom[cx:cx+3] = item[0]
1466	atom[cx+3] = str(item[2])+'+' \
1467	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
1468	atom[cuij:cuij+6] = item[1]
1469	Opp = G2spc.Opposite(item[0])
1470	for xyz in Opp:
1471	if noDuplicate(xyz,atomData):
1472	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
1473	cell = '1'+'+'+ \
1474	str(cell[0])+','+str(cell[1])+','+str(cell[2])
1475	atom[cx:cx+3] = xyz
1476	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
1477	atomData.append(atom[:])
1478	else:
1479	result = G2spc.GenAtom(XYZ,SGData,False)
1480	for item in result:
1481	atom = copy.copy(atomData[ind])
1482	atom[cx:cx+3] = item[0]
1483	atom[cx+3] = str(item[1])+'+' \
1484	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
1485	Opp = G2spc.Opposite(item[0])
1486	for xyz in Opp:
1487	if noDuplicate(xyz,atomData):
1488	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
1489	cell = '1'+'+'+ \
1490	str(cell[0])+','+str(cell[1])+','+str(cell[2])
1491	atom[cx:cx+3] = xyz
1492	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
1493	atomData.append(atom[:])
1494	data['Drawing']['Atoms'] = atomData
1495	UpdateDrawAtoms()
1496	drawAtoms.ClearSelection()
1497	G2plt.PlotStructure(self,data)
1498
1499	def FindBondsToo(): #works but slow for large structures - keep as reference
1500	cx,ct,cs = data['Drawing']['atomPtrs']
1501	atomData = data['Drawing']['Atoms']
1502	generalData = data['General']
1503	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1504	radii = generalData['BondRadii']
1505	atomTypes = generalData['AtomTypes']
1506	try:
1507	indH = atomTypes.index('H')
1508	radii[indH] = 0.5
1509	except:
1510	pass
1511	for atom in atomData:
1512	atom[-1] = []
1513	Atoms = []
1514	for i,atom in enumerate(atomData):
1515	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
1516	for atomA in Atoms:
1517	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
1518	for atomB in Atoms:
1519	Dx = atomB[1]-atomA[1]
1520	DX = np.inner(Amat,Dx)
1521	dist = np.sqrt(np.sum(DX**2))
1522	sumR = atomA[3]+atomB[3]
1523	if 0.5 < dist <= 0.85*sumR:
1524	i = atomA[0]
1525	if atomA[2] == 'polyhedra':
1526	atomData[i][-1].append(DX)
1527	elif atomB[1] != 'polyhedra':
1528	j = atomB[0]
1529	atomData[i][-1].append(Dx*atomA[3]/sumR)
1530	atomData[j][-1].append(-Dx*atomB[3]/sumR)
1531
1532	def FindBonds(): #uses numpy & masks - very fast even for proteins!
1533	import numpy.ma as ma
1534	cx,ct,cs = data['Drawing']['atomPtrs']
1535	hydro = data['Drawing']['showHydrogen']
1536	atomData = data['Drawing']['Atoms']
1537	generalData = data['General']
1538	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1539	radii = generalData['BondRadii']
1540	atomTypes = generalData['AtomTypes']
1541	try:
1542	indH = atomTypes.index('H')
1543	radii[indH] = 0.5
1544	except:
1545	pass
1546	for atom in atomData:
1547	atom[-1] = [] #clear out old bonds
1548	Indx = range(len(atomData))
1549	Atoms = []
1550	Styles = []
1551	Radii = []
1552	for atom in atomData:
1553	Atoms.append(np.array(atom[cx:cx+3]))
1554	Styles.append(atom[cs])
1555	try:
1556	if not hydro and atom[ct] == 'H':
1557	Radii.append(0.0)
1558	else:
1559	Radii.append(radii[atomTypes.index(atom[ct])])
1560	except ValueError: #changed atom type!
1561	Radii.append(0.20)
1562	Atoms = np.array(Atoms)
1563	Radii = np.array(Radii)
1564	IASR = zip(Indx,Atoms,Styles,Radii)
1565	for atomA in IASR:
1566	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
1567	Dx = Atoms-atomA[1]
1568	dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of self & disorder "bonds" < 0.5A
1569	sumR = atomA[3]+Radii
1570	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
1571	i = atomA[0]
1572	for j in IndB[0]:
1573	if Styles[i] == 'polyhedra':
1574	atomData[i][-1].append(np.inner(Amat,Dx[j]))
1575	elif Styles[j] != 'polyhedra' and j > i:
1576	atomData[i][-1].append(Dx[j]*Radii[i]/sumR[j])
1577	atomData[j][-1].append(-Dx[j]*Radii[j]/sumR[j])
1578
1579	def DrawAtomsDelete(event):
1580	indx = drawAtoms.GetSelectedRows()
1581	indx.sort()
1582	if indx:
1583	atomData = data['Drawing']['Atoms']
1584	indx.reverse()
1585	for ind in indx:
1586	del atomData[ind]
1587	UpdateDrawAtoms()
1588	drawAtoms.ClearSelection()
1589	G2plt.PlotStructure(self,data)
1590	event.StopPropagation()
1591
1592	def FindAtomIndexByIDs(atomData,IDs):
1593	indx = []
1594	for i,atom in enumerate(atomData):
1595	if atom[-2] in IDs:
1596	indx.append(i)
1597	return indx
1598
1599	def DrawAtomsDeleteByIDs(IDs):
1600	atomData = data['Drawing']['Atoms']
1601	indx = FindAtomIndexByIDs(atomData,IDs)
1602	indx.reverse()
1603	for ind in indx:
1604	del atomData[ind]
1605
1606	def ChangeDrawAtomsByIDs(colName,IDs,value):
1607	atomData = data['Drawing']['Atoms']
1608	cx,ct,cs = data['Drawing']['atomPtrs']
1609	if colName == 'Name':
1610	col = ct-1
1611	elif colName == 'Type':
1612	col = ct
1613	elif colName == 'I/A':
1614	col = cs
1615	indx = FindAtomIndexByIDs(atomData,IDs)
1616	for ind in indx:
1617	atomData[ind][col] = value
1618
1619	def UpdateDrawOptions():
1620	import copy
1621	import wx.lib.colourselect as wcs
1622	generalData = data['General']
1623	SetupDrawingData()
1624	drawingData = data['Drawing']
1625	if generalData['Type'] == 'nuclear':
1626	pickChoice = ['Atoms','Bonds','Torsions','Planes']
1627	elif generalData['Type'] == 'macromolecular':
1628	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
1629
1630	def OnZclip(event):
1631	drawingData['Zclip'] = Zclip.GetValue()
1632	ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1633	G2plt.PlotStructure(self,data)
1634
1635	def OnCameraPos(event):
1636	drawingData['cameraPos'] = cameraPos.GetValue()
1637	cameraPosTxt.SetLabel('Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
1638	ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1639	G2plt.PlotStructure(self,data)
1640
1641	def OnBackColor(event):
1642	drawingData['backColor'] = event.GetValue()
1643	G2plt.PlotStructure(self,data)
1644
1645	def OnBallScale(event):
1646	drawingData['ballScale'] = ballScale.GetValue()/100.
1647	ballScaleTxt.SetLabel('Ball scale: '+'%.2f'%(drawingData['ballScale']))
1648	G2plt.PlotStructure(self,data)
1649
1650	def OnVdWScale(event):
1651	drawingData['vdwScale'] = vdwScale.GetValue()/100.
1652	vdwScaleTxt.SetLabel('van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
1653	G2plt.PlotStructure(self,data)
1654
1655	def OnEllipseProb(event):
1656	drawingData['ellipseProb'] = ellipseProb.GetValue()
1657	ellipseProbTxt.SetLabel('Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
1658	G2plt.PlotStructure(self,data)
1659
1660	def OnBondRadius(event):
1661	drawingData['bondRadius'] = bondRadius.GetValue()/100.
1662	bondRadiusTxt.SetLabel('Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
1663	G2plt.PlotStructure(self,data)
1664
1665	def OnShowABC(event):
1666	drawingData['showABC'] = showABC.GetValue()
1667	G2plt.PlotStructure(self,data)
1668
1669	def OnShowUnitCell(event):
1670	drawingData['unitCellBox'] = unitCellBox.GetValue()
1671	G2plt.PlotStructure(self,data)
1672
1673	def OnShowHyd(event):
1674	drawingData['showHydrogen'] = showHydrogen.GetValue()
1675	FindBonds()
1676	G2plt.PlotStructure(self,data)
1677
1678	def OnSizeHatoms(event):
1679	try:
1680	value = max(0.1,min(1.2,float(sizeH.GetValue())))
1681	except ValueError:
1682	value = 0.5
1683	drawingData['sizeH'] = value
1684	sizeH.SetValue("%.2f"%(value))
1685	G2plt.PlotStructure(self,data)
1686
1687	def OnRadFactor(event):
1688	try:
1689	value = max(0.1,min(1.2,float(radFactor.GetValue())))
1690	except ValueError:
1691	value = 0.85
1692	drawingData['radiusFactor'] = value
1693	radFactor.SetValue("%.2f"%(value))
1694	FindBonds()
1695	G2plt.PlotStructure(self,data)
1696
1697
1698
1699
1700	dataDisplay = wx.Panel(drawOptions)
1701	mainSizer = wx.BoxSizer(wx.VERTICAL)
1702	mainSizer.Add((5,5),0)
1703	mainSizer.Add(wx.StaticText(dataDisplay,-1,'Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
1704	mainSizer.Add((5,5),0)
1705
1706	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
1707	slideSizer = wx.FlexGridSizer(6,2)
1708	slideSizer.AddGrowableCol(1,1)
1709
1710	cameraPosTxt = wx.StaticText(dataDisplay,-1,
1711	'Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
1712	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
1713	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
1714	cameraPos.SetRange(10,500)
1715	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
1716	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
1717
1718	ZclipTxt = wx.StaticText(dataDisplay,-1,'Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1719	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
1720	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
1721	Zclip.SetRange(1,99)
1722	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
1723	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
1724
1725	vdwScaleTxt = wx.StaticText(dataDisplay,-1,'van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
1726	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
1727	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
1728	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
1729	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
1730
1731	ellipseProbTxt = wx.StaticText(dataDisplay,-1,'Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
1732	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
1733	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
1734	ellipseProb.SetRange(1,99)
1735	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
1736	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
1737
1738	ballScaleTxt = wx.StaticText(dataDisplay,-1,'Ball scale: '+'%.2f'%(drawingData['ballScale']))
1739	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
1740	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
1741	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
1742	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
1743
1744	bondRadiusTxt = wx.StaticText(dataDisplay,-1,'Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
1745	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
1746	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
1747	bondRadius.SetRange(1,25)
1748	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
1749	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
1750
1751	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
1752	slopSizer.Add((10,5),0)
1753	slopSizer.SetMinSize(wx.Size(300,10))
1754	mainSizer.Add(slopSizer,0)
1755	mainSizer.Add((5,5),0)
1756
1757	flexSizer = wx.FlexGridSizer(5,2,5,0)
1758	flexSizer.Add(wx.StaticText(dataDisplay,-1,'View Point: '),0,wx.ALIGN_CENTER_VERTICAL)
1759	VP = drawingData['viewPoint'][0]
1760	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]),
1761	style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint')
1762	viewPoint.SetBackgroundColour(VERY_LIGHT_GREY)
1763	flexSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
1764
1765	showABC = wx.CheckBox(dataDisplay,-1,label='Show test point?')
1766	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
1767	showABC.SetValue(drawingData['showABC'])
1768	flexSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
1769
1770	unitCellBox = wx.CheckBox(dataDisplay,-1,label='Show unit cell?')
1771	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
1772	unitCellBox.SetValue(drawingData['unitCellBox'])
1773	flexSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
1774
1775	showHydrogen = wx.CheckBox(dataDisplay,-1,label='Show hydrogens?')
1776	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
1777	showHydrogen.SetValue(drawingData['showHydrogen'])
1778	flexSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
1779
1780	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
1781	lineSizer.Add(wx.StaticText(dataDisplay,-1,'Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
1782	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
1783	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
1784	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
1785	flexSizer.Add(lineSizer,0,)
1786
1787	flexSizer.Add(wx.StaticText(dataDisplay,-1,'Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
1788	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),style=wx.TE_PROCESS_ENTER)
1789	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
1790	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
1791	flexSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
1792
1793	flexSizer.Add(wx.StaticText(dataDisplay,-1,'Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
1794	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),style=wx.TE_PROCESS_ENTER)
1795	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
1796	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
1797	flexSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
1798	mainSizer.Add(flexSizer,0,)
1799
1800	dataDisplay.SetSizer(mainSizer)
1801	Size = mainSizer.Fit(self.dataFrame)
1802	Size[1] += 26 #compensate for status bar
1803	dataDisplay.SetSize(Size)
1804	self.dataFrame.setSizePosLeft(Size)
1805
1806	def UpdateDData():
1807	UseList = data['Histograms']
1808	if UseList:
1809	self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
1810	else:
1811	self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
1812	generalData = data['General']
1813	SGData = generalData['SGData']
1814	keyList = UseList.keys()
1815	keyList.sort()
1816	Indx = {}
1817
1818	def OnShowData(event):
1819	Obj = event.GetEventObject()
1820	hist = Indx[Obj.GetId()]
1821	UseList[hist]['Show'] = Obj.GetValue()
1822	UpdateDData()
1823
1824	def OnScaleRef(event):
1825	Obj = event.GetEventObject()
1826	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
1827
1828	def OnScaleVal(event):
1829	Obj = event.GetEventObject()
1830	try:
1831	scale = float(Obj.GetValue())
1832	if scale > 0:
1833	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
1834	except ValueError:
1835	pass
1836	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
1837
1838	def OnCutoffVal(event):
1839	Obj = event.GetEventObject()
1840	try:
1841	cutoff = float(Obj.GetValue())
1842	if cutoff > 0:
1843	UseList[Indx[Obj.GetId()]]['Cutoff'] = cutoff
1844	except ValueError:
1845	pass
1846	Obj.SetValue("%.3f"%(UseList[Indx[Obj.GetId()]]['Cutoff'])) #reset in case of error
1847
1848	def OnSizeType(event):
1849	Obj = event.GetEventObject()
1850	UseList[Indx[Obj.GetId()]]['Size'][0] = Obj.GetValue()
1851	dataDisplay.Destroy()
1852	UpdateDData()
1853
1854	def OnSizeRef(event):
1855	Obj = event.GetEventObject()
1856	hist,pid = Indx[Obj.GetId()]
1857	UseList[hist]['Size'][2][pid] = Obj.GetValue()
1858
1859	def OnSizeVal(event):
1860	Obj = event.GetEventObject()
1861	hist,pid = Indx[Obj.GetId()]
1862	try:
1863	size = float(Obj.GetValue())
1864	if size > 0:
1865	UseList[hist]['Size'][1][pid] = size
1866	except ValueError:
1867	pass
1868	Obj.SetValue("%.1f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
1869
1870	def OnSizeAxis(event):
1871	Obj = event.GetEventObject()
1872	hist,pid = Indx[Obj.GetId()]
1873	axis = np.array(UseList[hist]['Size'][3])
1874	UseList[hist]['Size'][3][pid] = Obj.GetValue()
1875	new = np.array(UseList[hist]['Size'][3])
1876	if not np.any(new):
1877	UseList[hist]['Size'][3] += new-axis
1878	Obj.SetValue(UseList[hist]['Size'][3][pid])
1879
1880	def OnStrainType(event):
1881	Obj = event.GetEventObject()
1882	UseList[Indx[Obj.GetId()]]['Mustrain'][0] = Obj.GetValue()
1883	dataDisplay.Destroy()
1884	UpdateDData()
1885
1886	def OnStrainRef(event):
1887	Obj = event.GetEventObject()
1888	hist,pid = Indx[Obj.GetId()]
1889	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
1890
1891	def OnStrainVal(event):
1892	Obj = event.GetEventObject()
1893	hist,pid = Indx[Obj.GetId()]
1894	try:
1895	strain = float(Obj.GetValue())
1896	if strain >= 0:
1897	UseList[hist]['Mustrain'][1][pid] = strain
1898	except ValueError:
1899	pass
1900	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
1901
1902	def OnStrainAxis(event):
1903	Obj = event.GetEventObject()
1904	hist,pid = Indx[Obj.GetId()]
1905	axis = np.array(UseList[hist]['Mustrain'][3])
1906	UseList[hist]['Mustrain'][3][pid] = Obj.GetValue()
1907	new = np.array(UseList[hist]['Mustrain'][3])
1908	if not np.any(new):
1909	UseList[hist]['Mustrain'][3] += new-axis
1910	Obj.SetValue(UseList[hist]['Mustrain'][3][pid])
1911
1912	def OnMDRef(event):
1913	Obj = event.GetEventObject()
1914	hist = Indx[Obj.GetId()]
1915	UseList[hist]['MDtexture'][1] = Obj.GetValue()
1916
1917	def OnMDVal(event):
1918	Obj = event.GetEventObject()
1919	hist = Indx[Obj.GetId()]
1920	try:
1921	mdVal = float(Obj.GetValue())
1922	if mdVal > 0:
1923	UseList[hist]['MDtexture'][0] = mdVal
1924	except ValueError:
1925	pass
1926	Obj.SetValue("%.3f"%(UseList[hist]['MDtexture'][0])) #reset in case of error
1927
1928	def OnMDAxis(event):
1929	Obj = event.GetEventObject()
1930	hist,pid = Indx[Obj.GetId()]
1931	axis = np.array(UseList[hist]['MDtexture'][2])
1932	UseList[hist]['MDtexture'][2][pid] = Obj.GetValue()
1933	new = np.array(UseList[hist]['MDtexture'][2])
1934	if not np.any(new):
1935	UseList[hist]['MDtexture'][2] += new-axis
1936	Obj.SetValue(UseList[hist]['MDtexture'][2][pid])
1937
1938	def OnExtRef(event):
1939	Obj = event.GetEventObject()
1940	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
1941
1942	def OnExtVal(event):
1943	Obj = event.GetEventObject()
1944	try:
1945	ext = float(Obj.GetValue())
1946	if ext >= 0:
1947	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
1948	except ValueError:
1949	pass
1950	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0])) #reset in case of error
1951
1952	def checkAxis(axis):
1953	if not np.any(np.array(axis)):
1954	return False
1955	return axis
1956
1957	DData.DestroyChildren()
1958	dataDisplay = wx.Panel(DData)
1959	mainSizer = wx.BoxSizer(wx.VERTICAL)
1960	mainSizer.Add(wx.StaticText(dataDisplay,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
1961	for item in keyList:
1962	histData = UseList[item]
1963	mainSizer.Add(wx.StaticText(dataDisplay,-1,50*'_'))
1964	mainSizer.Add((5,5),0)
1965	showData = wx.CheckBox(dataDisplay,label=' Show '+item)
1966	showData.SetValue(UseList[item]['Show'])
1967	Indx[showData.GetId()] = item
1968	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
1969	mainSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
1970	mainSizer.Add((0,5),0)
1971	if UseList[item]['Show']:
1972	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
1973	scaleRef = wx.CheckBox(dataDisplay,label=' Scale factor: ')
1974	scaleRef.SetValue(UseList[item]['Scale'][1])
1975	Indx[scaleRef.GetId()] = item
1976	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
1977	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
1978	scaleVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
1979	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
1980	Indx[scaleVal.GetId()] = item
1981	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
1982	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
1983	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
1984	mainSizer.Add(scaleSizer)
1985	mainSizer.Add((0,5),0)
1986
1987	if item[:4] == 'PWDR' and UseList[item]['Show']:
1988	cutoffSizer = wx.BoxSizer(wx.HORIZONTAL)
1989	cutoffSizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff ratio: '),0,wx.ALIGN_CENTER_VERTICAL)
1990	cutoffVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(UseList[item]['Cutoff']),
1991	style=wx.TE_PROCESS_ENTER)
1992	Indx[cutoffVal.GetId()] = item
1993	cutoffVal.Bind(wx.EVT_TEXT_ENTER,OnCutoffVal)
1994	cutoffVal.Bind(wx.EVT_KILL_FOCUS,OnCutoffVal)
1995	cutoffSizer.Add(cutoffVal,0,wx.ALIGN_CENTER_VERTICAL)
1996	mainSizer.Add(cutoffSizer)
1997	mainSizer.Add((0,5),0)
1998	sizeSizer = wx.BoxSizer(wx.HORIZONTAL)
1999	choices = ['isotropic','uniaxial',]
2000	sizeType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Size'][0],choices=choices,
2001	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2002	sizeType.Bind(wx.EVT_COMBOBOX, OnSizeType)
2003	Indx[sizeType.GetId()] = item
2004	sizeSizer.Add(sizeType)
2005	sizeSizer.Add((5,0),0)
2006	if UseList[item]['Size'][0] == 'isotropic':
2007	sizeRef = wx.CheckBox(dataDisplay,label=' Cryst. size: ')
2008	sizeRef.SetValue(UseList[item]['Size'][2][0])
2009	Indx[sizeRef.GetId()] = [item,0]
2010	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
2011	sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
2012	sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2013	'%.1f'%(UseList[item]['Size'][1][0]),style=wx.TE_PROCESS_ENTER)
2014	Indx[sizeVal.GetId()] = [item,0]
2015	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
2016	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
2017	sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
2018	mainSizer.Add(sizeSizer)
2019	mainSizer.Add((0,5),0)
2020	elif UseList[item]['Size'][0] == 'uniaxial':
2021	sizeSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2022	axes = zip(['H:','K:','L:'],UseList[item]['Size'][3],range(3))
2023	for ax,H,i in axes:
2024	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2025	Axis.SetValue(H)
2026	Indx[Axis.GetId()] = [item,i]
2027	sizeSizer.Add(Axis)
2028	Axis.Bind(wx.EVT_SPINCTRL, OnSizeAxis)
2029	mainSizer.Add(sizeSizer)
2030	mainSizer.Add((0,5),0)
2031	sizeSizer = wx.BoxSizer(wx.HORIZONTAL)
2032	parms = zip([' Equatorial size: ',' Axial size: '],UseList[item]['Size'][1],
2033	UseList[item]['Size'][2],range(2))
2034	for Pa,val,ref,id in parms:
2035	sizeRef = wx.CheckBox(dataDisplay,label=Pa)
2036	sizeRef.SetValue(ref)
2037	Indx[sizeRef.GetId()] = [item,id]
2038	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
2039	sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
2040	sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.1f'%(val),style=wx.TE_PROCESS_ENTER)
2041	Indx[sizeVal.GetId()] = [item,id]
2042	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
2043	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
2044	sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
2045	sizeSizer.Add((5,0),0)
2046	sizeSizer.Add((5,0),0)
2047	mainSizer.Add(sizeSizer)
2048
2049	strainSizer = wx.BoxSizer(wx.HORIZONTAL)
2050	choices = ['isotropic','uniaxial','generalized',]
2051	strainType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Mustrain'][0],choices=choices,
2052	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2053	strainType.Bind(wx.EVT_COMBOBOX, OnStrainType)
2054	Indx[strainType.GetId()] = item
2055	strainSizer.Add(strainType)
2056	strainSizer.Add((5,0),0)
2057	if UseList[item]['Mustrain'][0] == 'isotropic':
2058	strainRef = wx.CheckBox(dataDisplay,label=' microstrain: ')
2059	strainRef.SetValue(UseList[item]['Mustrain'][2][0])
2060	Indx[strainRef.GetId()] = [item,0]
2061	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2062	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2063	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2064	'%.3f'%(UseList[item]['Mustrain'][1][0]),style=wx.TE_PROCESS_ENTER)
2065	Indx[strainVal.GetId()] = [item,0]
2066	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2067	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2068	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2069	mainSizer.Add(strainSizer)
2070	mainSizer.Add((0,5),0)
2071	elif UseList[item]['Mustrain'][0] == 'uniaxial':
2072	strainSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2073	axes = zip(['H:','K:','L:'],UseList[item]['Mustrain'][3],range(3))
2074	for ax,H,i in axes:
2075	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2076	Axis.SetValue(H)
2077	Indx[Axis.GetId()] = [item,i]
2078	strainSizer.Add(Axis)
2079	Axis.Bind(wx.EVT_SPINCTRL, OnStrainAxis)
2080	mainSizer.Add(strainSizer)
2081	mainSizer.Add((0,5),0)
2082	strainSizer = wx.BoxSizer(wx.HORIZONTAL)
2083	parms = zip([' Equatorial mustrain: ',' Axial mustrain: '],
2084	UseList[item]['Mustrain'][1],UseList[item]['Mustrain'][2],range(2))
2085	for Pa,val,ref,id in parms:
2086	strainRef = wx.CheckBox(dataDisplay,label=Pa)
2087	strainRef.SetValue(ref)
2088	Indx[strainRef.GetId()] = [item,id]
2089	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2090	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2091	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
2092	Indx[strainVal.GetId()] = [item,id]
2093	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2094	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2095	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2096	strainSizer.Add((5,0),0)
2097	strainSizer.Add((5,0),0)
2098	mainSizer.Add(strainSizer)
2099	elif UseList[item]['Mustrain'][0] == 'generalized':
2100	strainSizer.Add(wx.StaticText(dataDisplay,-1,' Coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2101	mainSizer.Add(strainSizer)
2102	mainSizer.Add((0,5),0)
2103	Snames = G2spc.MustrainNames(SGData)
2104	numb = len(Snames)
2105	if len(UseList[item]['Mustrain'][1]) < numb:
2106	UseList[item]['Mustrain'][1] = numb*[0.0,]
2107	UseList[item]['Mustrain'][2] = numb*[False,]
2108	parms = zip(Snames,UseList[item]['Mustrain'][1],UseList[item]['Mustrain'][2],range(numb))
2109	strainSizer = wx.FlexGridSizer(numb%3+1,6,5,5)
2110	for Pa,val,ref,id in parms:
2111	strainRef = wx.CheckBox(dataDisplay,label=Pa)
2112	strainRef.SetValue(ref)
2113	Indx[strainRef.GetId()] = [item,id]
2114	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2115	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2116	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
2117	Indx[strainVal.GetId()] = [item,id]
2118	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2119	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2120	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2121	mainSizer.Add(strainSizer)
2122	#MD texture 'MDtexture':[1.0,False,[0,0,1]]
2123	mdSizer = wx.BoxSizer(wx.HORIZONTAL)
2124	mdRef = wx.CheckBox(dataDisplay,label=' March-Dollase texture ratio: ')
2125	mdRef.SetValue(UseList[item]['MDtexture'][1])
2126	Indx[mdRef.GetId()] = item
2127	mdRef.Bind(wx.EVT_CHECKBOX, OnMDRef)
2128	mdSizer.Add(mdRef,0,wx.ALIGN_CENTER_VERTICAL)
2129	mdVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2130	'%.3f'%(UseList[item]['MDtexture'][0]),style=wx.TE_PROCESS_ENTER)
2131	Indx[mdVal.GetId()] = item
2132	mdVal.Bind(wx.EVT_TEXT_ENTER,OnMDVal)
2133	mdVal.Bind(wx.EVT_KILL_FOCUS,OnMDVal)
2134	mdSizer.Add(mdVal,0,wx.ALIGN_CENTER_VERTICAL)
2135	mdSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2136	axes = zip(['H:','K:','L:'],UseList[item]['MDtexture'][2],range(3))
2137	for ax,H,i in axes:
2138	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2139	Axis.SetValue(H)
2140	Indx[Axis.GetId()] = [item,i]
2141	mdSizer.Add(Axis)
2142	Axis.Bind(wx.EVT_SPINCTRL, OnMDAxis)
2143	mainSizer.Add(mdSizer)
2144	mainSizer.Add((0,5),0)
2145
2146	#Extinction 'Extinction':[0.0,False]
2147	extSizer = wx.BoxSizer(wx.HORIZONTAL)
2148	extRef = wx.CheckBox(dataDisplay,label=' Extinction: ')
2149	extRef.SetValue(UseList[item]['Extinction'][1])
2150	Indx[extRef.GetId()] = item
2151	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
2152	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
2153	extVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2154	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
2155	Indx[extVal.GetId()] = item
2156	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
2157	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
2158	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
2159	mainSizer.Add(extSizer)
2160	mainSizer.Add((0,5),0)
2161	elif item[:4] == 'HKLF' and UseList[item]['Show']:
2162	pass
2163	mainSizer.Add((5,5),0)
2164
2165	dataDisplay.SetSizer(mainSizer)
2166	Size = mainSizer.Fit(self.dataFrame)
2167	Size[0] = max(Size[0],300)+20
2168	Size[1] += 30 #compensate for status bar
2169	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-10)
2170	self.dataFrame.setSizePosLeft(Size)
2171	dataDisplay.SetSize(Size)
2172
2173	def OnHklfAdd(event):
2174	UseList = data['Histograms']
2175	keyList = UseList.keys()
2176	TextList = []
2177	if self.PatternTree.GetCount():
2178	item, cookie = self.PatternTree.GetFirstChild(self.root)
2179	while item:
2180	name = self.PatternTree.GetItemText(item)
2181	if name not in keyList and 'HKLF' in name:
2182	TextList.append(name)
2183	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2184	dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
2185	try:
2186	if dlg.ShowModal() == wx.ID_OK:
2187	result = dlg.GetSelections()
2188	for i in result:
2189	histoName = TextList[i]
2190	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
2191	'Extinction':['Lorentzian','Secondary Type I',{'Eg':[0.0,False]},]}
2192	data['Histograms'] = UseList
2193	UpdateDData()
2194	finally:
2195	dlg.Destroy()
2196
2197	def OnPwdrAdd(event):
2198	UseList = data['Histograms']
2199	keyList = UseList.keys()
2200	TextList = []
2201	if self.PatternTree.GetCount():
2202	item, cookie = self.PatternTree.GetFirstChild(self.root)
2203	while item:
2204	name = self.PatternTree.GetItemText(item)
2205	if name not in keyList and 'PWDR' in name:
2206	TextList.append(name)
2207	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2208	dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
2209	try:
2210	if dlg.ShowModal() == wx.ID_OK:
2211	result = dlg.GetSelections()
2212	for i in result:
2213	histoName = TextList[i]
2214	UseList[histoName] = {'Histogram':histoName,'Show':False,
2215	'Scale':[1.0,False],'MDtexture':[1.0,False,[0,0,1]],
2216	'Size':['isotropic',[10000.,0,],[False,False],[0,0,1]],
2217	'Mustrain':['isotropic',[0.0,0,],[False,False],[0,0,1]],
2218	'Extinction':[0.0,False],'Cutoff':0.01}
2219	data['Histograms'] = UseList
2220	UpdateDData()
2221	finally:
2222	dlg.Destroy()
2223
2224	def OnDataDelete(event):
2225	UseList = data['Histograms']
2226	keyList = UseList.keys()
2227	keyList.sort()
2228	DelList = []
2229	if UseList:
2230	DelList = []
2231	dlg = wx.MultiChoiceDialog(self,
2232	'Which histogram to delete from this phase?', 'Delete histogram',
2233	keyList, wx.CHOICEDLG_STYLE)
2234	try:
2235	if dlg.ShowModal() == wx.ID_OK:
2236	result = dlg.GetSelections()
2237	for i in result: DelList.append(keyList[i])
2238	for i in DelList:
2239	del UseList[i]
2240	UpdateDData()
2241	finally:
2242	dlg.Destroy()
2243
2244	def FillPawleyReflectionsGrid():
2245	generalData = data['General']
2246	print 'Pawley reflections'
2247
2248	def OnPageChanged(event):
2249	page = event.GetSelection()
2250	text = self.dataDisplay.GetPageText(page)
2251	if text == 'Atoms':
2252	self.dataFrame.SetMenuBar(self.dataFrame.AtomsMenu)
2253	self.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
2254	self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD)
2255	self.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
2256	self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT)
2257	self.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
2258	self.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
2259	self.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
2260	self.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
2261	FillAtomsGrid()
2262	elif text == 'General':
2263	UpdateGeneral()
2264	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2265	elif text == 'Data':
2266	self.dataFrame.SetMenuBar(self.dataFrame.DataMenu)
2267	self.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD)
2268	self.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD)
2269	self.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE)
2270	UpdateDData()
2271	elif text == 'Draw Options':
2272	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2273	UpdateDrawOptions()
2274	G2plt.PlotStructure(self,data)
2275	elif text == 'Draw Atoms':
2276	self.dataFrame.SetMenuBar(self.dataFrame.DrawAtomsMenu)
2277	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE)
2278	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL)
2279	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR)
2280	self.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR)
2281	self.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT)
2282	self.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV)
2283	self.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM)
2284	self.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD)
2285	self.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL)
2286	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE)
2287	UpdateDrawAtoms()
2288	G2plt.PlotStructure(self,data)
2289	else:
2290	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2291	event.Skip()
2292
2293	General = wx.Window(self.dataDisplay)
2294	self.dataDisplay.AddPage(General,'General')
2295	SetupGeneral()
2296	GeneralData = data['General']
2297	UpdateGeneral()
2298
2299	if GeneralData['Type'] == 'Pawley':
2300	PawleyRefl = G2gd.GSGrid(self.dataDisplay)
2301	self.dataDisplay.AddPage(PawleyRefl,'Pawley reflections')
2302	else:
2303	DData = wx.ScrolledWindow(self.dataDisplay)
2304	self.dataDisplay.AddPage(DData,'Data')
2305	Atoms = G2gd.GSGrid(self.dataDisplay)
2306	self.dataDisplay.AddPage(Atoms,'Atoms')
2307	drawOptions = wx.Window(self.dataDisplay)
2308	self.dataDisplay.AddPage(drawOptions,'Draw Options')
2309	drawAtoms = G2gd.GSGrid(self.dataDisplay)
2310	self.dataDisplay.AddPage(drawAtoms,'Draw Atoms')
2311
2312	self.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
2313	self.dataDisplay.SetSelection(oldPage)
2314
2315

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