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source: trunk/GSASIIphsGUI.py @ 190

Last change on this file since 190 was 190, checked in by vondreele, 13 years ago
fill Pawley reflections grid fix Item vs item
File size: 117.1 KB

Line
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 GSASIIIO as G2IO
18	import numpy as np
19	import numpy.linalg as nl
20
21	VERY_LIGHT_GREY = wx.Colour(235,235,235)
22	WHITE = wx.Colour(255,255,255)
23	BLACK = wx.Colour(0,0,0)
24
25	# trig functions in degrees
26	sind = lambda x: math.sin(x*math.pi/180.)
27	tand = lambda x: math.tan(x*math.pi/180.)
28	cosd = lambda x: math.cos(x*math.pi/180.)
29	asind = lambda x: 180.*math.asin(x)/math.pi
30
31	class SymOpDialog(wx.Dialog):
32	def __init__(self,parent,SGData,New=True):
33	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
34	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
35	panel = wx.Panel(self)
36	self.SGData = SGData
37	self.New = New
38	self.OpSelected = [0,0,0,[0,0,0],False]
39	mainSizer = wx.BoxSizer(wx.VERTICAL)
40	mainSizer.Add((5,5),0)
41	if SGData['SGInv']:
42	choice = ['No','Yes']
43	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
44	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
45	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
46	mainSizer.Add((5,5),0)
47	if SGData['SGLatt'] != 'P':
48	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
49	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
50	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
51	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
52	mainSizer.Add((5,5),0)
53	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
54	Ncol = 2
55	else:
56	Ncol = 3
57	OpList = []
58	for M,T in SGData['SGOps']:
59	OpList.append(G2spc.MT2text(M,T))
60	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
61	majorDimension=Ncol)
62	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
63	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
64	mainSizer.Add((5,5),0)
65	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
66	mainSizer.Add((5,5),0)
67	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
68	cellSizer.Add((5,0),0)
69	cellName = ['X','Y','Z']
70	self.cell = []
71	for i in range(3):
72	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
73	self.cell[-1].SetRange(-3,3)
74	self.cell[-1].SetValue(0)
75	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
76	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
77	mainSizer.Add(cellSizer,0,)
78	if self.New:
79	choice = ['No','Yes']
80	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
81	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
82	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
83	mainSizer.Add((5,5),0)
84
85	OkBtn = wx.Button(panel,-1,"Ok")
86	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
87	cancelBtn = wx.Button(panel,-1,"Cancel")
88	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
89	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
90	btnSizer.Add((20,20),1)
91	btnSizer.Add(OkBtn)
92	btnSizer.Add((20,20),1)
93	btnSizer.Add(cancelBtn)
94	btnSizer.Add((20,20),1)
95
96	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
97	panel.SetSizer(mainSizer)
98	panel.Fit()
99	self.Fit()
100
101	def OnOpSelect(self,event):
102	if self.SGData['SGInv']:
103	self.OpSelected[0] = self.inv.GetSelection()
104	if self.SGData['SGLatt'] != 'P':
105	self.OpSelected[1] = self.latt.GetSelection()
106	self.OpSelected[2] = self.oprs.GetSelection()
107	for i in range(3):
108	self.OpSelected[3][i] = float(self.cell[i].GetValue())
109	if self.New:
110	self.OpSelected[4] = self.new.GetSelection()
111
112	def GetSelection(self):
113	return self.OpSelected
114
115	def OnOk(self,event):
116	parent = self.GetParent()
117	parent.Raise()
118	self.EndModal(wx.ID_OK)
119	self.Destroy()
120
121	def OnCancel(self,event):
122	parent = self.GetParent()
123	parent.Raise()
124	self.EndModal(wx.ID_CANCEL)
125	self.Destroy()
126
127	def UpdatePhaseData(self,Item,data,oldPage):
128
129	Atoms = []
130	if self.dataDisplay:
131	self.dataDisplay.Destroy()
132	PhaseName = self.PatternTree.GetItemText(Item)
133	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
134	self.dataFrame.SetLabel('Phase Data for '+PhaseName)
135	self.dataFrame.CreateStatusBar()
136	self.dataDisplay = G2gd.GSNoteBook(parent=self.dataFrame,size=self.dataFrame.GetClientSize())
137
138	def SetupGeneral():
139	generalData = data['General']
140	atomData = data['Atoms']
141	generalData['AtomTypes'] = []
142	generalData['NoAtoms'] = {}
143	generalData['BondRadii'] = []
144	generalData['AngleRadii'] = []
145	generalData['vdWRadii'] = []
146	generalData['AtomMass'] = []
147	generalData['Color'] = []
148	generalData['Mydir'] = self.dirname
149	cx,ct,cs,cia = [3,1,7,9]
150	generalData['AtomPtrs'] = [cx,ct,cs,cia]
151	if generalData['Type'] =='macromolecular':
152	cx,ct,cs,cia = [6,4,10,12]
153	generalData['AtomPtrs'] = [cx,ct,cs,cia]
154	for atom in atomData:
155	atom[ct] = atom[ct].lower().capitalize() #force to standard form
156	if generalData['AtomTypes'].count(atom[ct]):
157	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
158	elif atom[ct] != 'UNK':
159	Info = G2elem.GetAtomInfo(atom[ct])
160	generalData['AtomTypes'].append(atom[ct])
161	generalData['BondRadii'].append(Info['Drad'])
162	generalData['AngleRadii'].append(Info['Arad'])
163	generalData['vdWRadii'].append(Info['Vdrad'])
164	generalData['AtomMass'].append(Info['Mass'])
165	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
166	generalData['Color'].append(Info['Color'])
167
168	def UpdateGeneral():
169
170	''' default dictionary structure for phase data: (taken from GSASII.py)
171	'General':{
172	'Name':PhaseName
173	'Type':'nuclear'
174	'SGData':SGData
175	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
176	'AtomPtrs':[]
177	'Histogram list':['',]
178	'Pawley dmin':1.0}
179	'Atoms':[]
180	'Drawing':{}
181	'''
182	phaseTypes = ['nuclear','modulated','magnetic','macromolecular','Pawley']
183	SetupGeneral()
184	generalData = data['General']
185
186	def OnPhaseName(event):
187	oldName = generalData['Name']
188	generalData['Name'] = NameTxt.GetValue()
189	self.G2plotNB.Rename(oldName,generalData['Name'])
190	self.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
191	self.PatternTree.SetItemText(Item,generalData['Name'])
192
193	def OnPhaseType(event):
194	if not generalData['AtomTypes']: #can change only if no atoms!
195	generalData['Type'] = TypeTxt.GetValue()
196	dataDisplay.Destroy() #needed to clear away bad cellSizer, etc.
197	UpdateGeneral()
198	if generalData['Type'] == 'Pawley':
199	if self.dataDisplay.FindPage('Atoms'):
200	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Atoms'))
201	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Options'))
202	self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Atoms'))
203	self.dataDisplay.AdvanceSelection()
204	if not self.dataDisplay.FindPage('Pawley reflections'):
205	self.dataDisplay.AddPage(G2gd.GSGrid(self.dataDisplay),'Pawley reflections')
206	else:
207	TypeTxt.SetValue(generalData['Type'])
208
209
210	def OnSpaceGroup(event):
211	SpcGp = SGTxt.GetValue()
212	SGErr,SGData = G2spc.SpcGroup(SpcGp)
213	if SGErr:
214	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
215	SGTxt.SetValue(generalData['SGData']['SpGrp'])
216	msg = 'Space Group Error'
217	Style = wx.ICON_EXCLAMATION
218	else:
219	text = G2spc.SGPrint(SGData)
220	generalData['SGData'] = SGData
221	msg = 'Space Group Information'
222	Style = wx.ICON_INFORMATION
223	Text = ''
224	for line in text:
225	Text += line+'\n'
226	wx.MessageBox(Text,caption=msg,style=Style)
227	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
228	UpdateGeneral()
229
230	def OnCellRef(event):
231	generalData['Cell'][0] = cellRef.GetValue()
232
233	def OnCellChange(event):
234	SGData = generalData['SGData']
235	laue = SGData['SGLaue']
236	if laue == '2/m':
237	laue += SGData['SGUniq']
238	cell = generalData['Cell']
239	Obj = event.GetEventObject()
240	ObjId = cellList.index(Obj.GetId())
241	try:
242	value = max(1.0,float(Obj.GetValue()))
243	except ValueError:
244	if ObjId < 3: #bad cell edge - reset
245	value = controls[6+ObjId]
246	else: #bad angle
247	value = 90.
248	if laue in ['m3','m3m']:
249	cell[1] = cell[2] = cell[3] = value
250	cell[4] = cell[5] = cell[6] = 90.0
251	Obj.SetValue("%.5f"%(cell[1]))
252	elif laue in ['3R','3mR']:
253	if ObjId == 0:
254	cell[1] = cell[2] = cell[3] = value
255	Obj.SetValue("%.5f"%(cell[1]))
256	else:
257	cell[4] = cell[5] = cell[6] = value
258	Obj.SetValue("%.5f"%(cell[4]))
259	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
260	if ObjId == 0:
261	cell[1] = cell[2] = value
262	Obj.SetValue("%.5f"%(cell[1]))
263	else:
264	cell[3] = value
265	Obj.SetValue("%.5f"%(cell[3]))
266	elif laue in ['mmm']:
267	cell[ObjId+1] = value
268	Obj.SetValue("%.5f"%(cell[ObjId+1]))
269	elif laue in ['2/m'+'a']:
270	if ObjId != 3:
271	cell[ObjId+1] = value
272	Obj.SetValue("%.5f"%(cell[ObjId+1]))
273	else:
274	cell[4] = value
275	Obj.SetValue("%.3f"%(cell[4]))
276	elif laue in ['2/m'+'b']:
277	if ObjId != 3:
278	cell[ObjId+1] = value
279	Obj.SetValue("%.5f"%(cell[ObjId+1]))
280	else:
281	cell[5] = value
282	Obj.SetValue("%.3f"%(cell[5]))
283	elif laue in ['2/m'+'c']:
284	if ObjId != 3:
285	cell[ObjId+1] = value
286	Obj.SetValue("%.5f"%(cell[ObjId+1]))
287	else:
288	cell[6] = value
289	Obj.SetValue("%.3f"%(cell[6]))
290	else:
291	cell[ObjId+1] = value
292	if ObjId < 3:
293	Obj.SetValue("%.5f"%(cell[1+ObjId]))
294	else:
295	Obj.SetValue("%.3f"%(cell[1+ObjId]))
296	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
297	volVal.SetValue("%.3f"%(cell[7]))
298	generalData['Cell'] = cell
299	dataDisplay.Destroy() #needed to clear away bad cellSizer, etc.
300	UpdateGeneral()
301
302	def OnPawleyVal(event):
303	try:
304	dmin = float(pawlVal.GetValue())
305	if 0.25 <= dmin <= 10.:
306	generalData['Pawley dmin'] = dmin
307	except ValueError:
308	pass
309	pawlVal.SetValue("%.2f"%(generalData['Pawley dmin'])) #reset in case of error
310
311	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
312	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
313	[['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])],
314	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
315	[True,True,True,False],[0,1,2,0])],
316	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
317	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
318	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
319	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
320	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
321	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
322	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
323	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
324	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
325
326	General.DestroyChildren()
327	dataDisplay = wx.Panel(General)
328	mainSizer = wx.BoxSizer(wx.VERTICAL)
329	mainSizer.Add((5,5),0)
330	mainSizer.Add(wx.StaticText(dataDisplay,-1,'General phase data:'),0,wx.ALIGN_CENTER_VERTICAL)
331	mainSizer.Add((5,5),0)
332	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
333	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
334	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
335	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
336	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
337	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
338	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
339	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=phaseTypes,
340	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
341	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
342	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
343	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
344	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
345	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
346	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
347	mainSizer.Add(nameSizer,0)
348	mainSizer.Add((5,5),0)
349	cell = generalData['Cell']
350	laue = generalData['SGData']['SGLaue']
351	if laue == '2/m':
352	laue += generalData['SGData']['SGUniq']
353	for cellGUI in cellGUIlist:
354	if laue in cellGUI[0]:
355	useGUI = cellGUI
356	cellList = []
357	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
358	cellRef = wx.CheckBox(dataDisplay,label='Refine unit cell:')
359	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
360	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
361	cellRef.SetValue(cell[0])
362	for txt,fmt,ifEdit,Id in useGUI[2]:
363	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
364	if ifEdit: #a,b,c,etc.
365	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
366	style=wx.TE_PROCESS_ENTER)
367	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
368	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
369	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
370	cellList.append(cellVal.GetId())
371	else: #volume
372	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
373	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
374	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
375	mainSizer.Add(cellSizer,0)
376	mainSizer.Add((5,5),0)
377
378	if len(generalData['AtomTypes']):
379	mass = 0.
380	for i,elem in enumerate(generalData['AtomTypes']):
381	mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i]
382	denSizer = wx.BoxSizer(wx.HORIZONTAL)
383	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
384	Volume = generalData['Cell'][7]
385	density = mass/(0.6022137*Volume)
386	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
387	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
388	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
389	if generalData['Type'] == 'macromolecular' and mass > 0.0:
390	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
391	0,wx.ALIGN_CENTER_VERTICAL)
392	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY)
393	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
394	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
395	mainSizer.Add(denSizer)
396	mainSizer.Add((5,5),0)
397
398	elemSizer = wx.FlexGridSizer(7,len(generalData['AtomTypes'])+1,1,1)
399	elemSizer.Add(wx.StaticText(dataDisplay,label='Elements'),0,wx.ALIGN_CENTER_VERTICAL)
400	for elem in generalData['AtomTypes']:
401	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
402	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
403	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
404	elemSizer.Add(wx.StaticText(dataDisplay,label='No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
405	for elem in generalData['AtomTypes']:
406	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
407	style=wx.TE_READONLY)
408	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
409	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
410	elemSizer.Add(wx.StaticText(dataDisplay,label='Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
411	for wt in generalData['AtomMass']:
412	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
413	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
414	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
415	elemSizer.Add(wx.StaticText(dataDisplay,label='Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
416	for rad in generalData['BondRadii']:
417	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
418	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
419	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
420	elemSizer.Add(wx.StaticText(dataDisplay,label='Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
421	for rad in generalData['AngleRadii']:
422	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
423	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
424	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
425	elemSizer.Add(wx.StaticText(dataDisplay,label='van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
426	for rad in generalData['vdWRadii']:
427	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
428	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
429	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
430	elemSizer.Add(wx.StaticText(dataDisplay,label='Default color'),0,wx.ALIGN_CENTER_VERTICAL)
431	for color in generalData['Color']:
432	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
433	colorTxt.SetBackgroundColour(color)
434	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
435	mainSizer.Add(elemSizer)
436
437	elif generalData['Type'] == 'Pawley':
438	pawlSizer = wx.BoxSizer(wx.HORIZONTAL)
439	pawlSizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
440	pawlVal = wx.TextCtrl(dataDisplay,value='%.2f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
441	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
442	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
443	pawlSizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
444	mainSizer.Add(pawlSizer)
445
446	dataDisplay.SetSizer(mainSizer)
447	Size = mainSizer.Fit(self.dataFrame)
448	Size[1] += 26 #compensate for status bar
449	dataDisplay.SetSize(Size)
450	self.dataFrame.setSizePosLeft(Size)
451
452	def FillAtomsGrid():
453
454	self.dataFrame.setSizePosLeft([700,300])
455	generalData = data['General']
456	atomData = data['Atoms']
457	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
458	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT]
459	if atomData:
460	for item in Items:
461	self.dataFrame.AtomsMenu.Enable(item,True)
462	else:
463	for item in Items:
464	self.dataFrame.AtomsMenu.Enable(item,False)
465
466	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
467	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",
468	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
469	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
470	Types += 7*[wg.GRID_VALUE_FLOAT+':10,4',]
471	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
472	if generalData['Type'] == 'magnetic':
473	colLabels += ['Mx','My','Mz']
474	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
475	Types += [
476	wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4']
477	elif generalData['Type'] == 'macromolecular':
478	colLabels = ['res no','residue','chain'] + colLabels
479	Types = [wg.GRID_VALUE_STRING,
480	wg.GRID_VALUE_CHOICE+AAchoice,
481	wg.GRID_VALUE_STRING] + Types
482	elif generalData['Type'] == 'modulated':
483	Types += []
484	colLabels += []
485
486	def RefreshAtomGrid(event):
487
488	r,c = event.GetRow(),event.GetCol()
489	if r < 0 and c < 0:
490	for row in range(Atoms.GetNumberRows()):
491	Atoms.SelectRow(row,True)
492	if r < 0: #double click on col label! Change all atoms!
493	sel = -1
494	noSkip = True
495	if Atoms.GetColLabelValue(c) == 'refine':
496	Type = generalData['Type']
497	if Type in ['nuclear','macromolecular']:
498	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
499	elif Type in ['magnetic',]:
500	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
501	dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice)
502	if dlg.ShowModal() == wx.ID_OK:
503	sel = dlg.GetSelections()
504	parms = ''
505	for x in sel:
506	parms += choice[x][0]
507	dlg.Destroy()
508	elif Atoms.GetColLabelValue(c) == 'I/A':
509	choice = ['Isotropic','Anisotropic']
510	dlg = wx.SingleChoiceDialog(self,'Select','Thermal Motion',choice)
511	if dlg.ShowModal() == wx.ID_OK:
512	sel = dlg.GetSelection()
513	parms = choice[sel][0]
514	dlg.Destroy()
515	elif Atoms.GetColLabelValue(c) == 'Type':
516	choice = generalData['AtomTypes']
517	dlg = wx.SingleChoiceDialog(self,'Select','Atom types',choice)
518	if dlg.ShowModal() == wx.ID_OK:
519	sel = dlg.GetSelection()
520	parms = choice[sel]
521	noSkip = False
522	Atoms.ClearSelection()
523	for row in range(Atoms.GetNumberRows()):
524	if parms == atomData[row][c]:
525	Atoms.SelectRow(row,True)
526	elif Atoms.GetColLabelValue(c) == 'residue':
527	choice = []
528	for r in range(Atoms.GetNumberRows()):
529	if str(atomData[r][c]) not in choice:
530	choice.append(str(atomData[r][c]))
531	choice.sort()
532	dlg = wx.SingleChoiceDialog(self,'Select','Residue',choice)
533	if dlg.ShowModal() == wx.ID_OK:
534	sel = dlg.GetSelection()
535	parms = choice[sel]
536	noSkip = False
537	Atoms.ClearSelection()
538	for row in range(Atoms.GetNumberRows()):
539	if parms == atomData[row][c]:
540	Atoms.SelectRow(row,True)
541	elif Atoms.GetColLabelValue(c) == 'res no':
542	choice = []
543	for r in range(Atoms.GetNumberRows()):
544	if str(atomData[r][c]) not in choice:
545	choice.append(str(atomData[r][c]))
546	dlg = wx.SingleChoiceDialog(self,'Select','Residue no.',choice)
547	if dlg.ShowModal() == wx.ID_OK:
548	sel = dlg.GetSelection()
549	parms = choice[sel]
550	noSkip = False
551	Atoms.ClearSelection()
552	for row in range(Atoms.GetNumberRows()):
553	if int(parms) == atomData[row][c]:
554	Atoms.SelectRow(row,True)
555	elif Atoms.GetColLabelValue(c) == 'chain':
556	choice = []
557	for r in range(Atoms.GetNumberRows()):
558	if atomData[r][c] not in choice:
559	choice.append(atomData[r][c])
560	dlg = wx.SingleChoiceDialog(self,'Select','Chain',choice)
561	if dlg.ShowModal() == wx.ID_OK:
562	sel = dlg.GetSelection()
563	parms = choice[sel]
564	noSkip = False
565	Atoms.ClearSelection()
566	for row in range(Atoms.GetNumberRows()):
567	if parms == atomData[row][c]:
568	Atoms.SelectRow(row,True)
569	dlg.Destroy()
570	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
571	pass #& then change all 'I' atoms
572	if sel >= 0 and noSkip:
573	ui = colLabels.index('U11')
574	us = colLabels.index('Uiso')
575	ss = colLabels.index('site sym')
576	for r in range(Atoms.GetNumberRows()):
577	ID = atomData[r][-1]
578	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
579	if parms == 'A': #'I' --> 'A'
580	Uiso = float(Atoms.GetCellValue(r,us))
581	sytsym = atomData[r][ss]
582	CSI = G2spc.GetCSuinel(sytsym)
583	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
584	atomData[r][us] = 0.0
585	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
586	for i in range(6):
587	ci = ui+i
588	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
589	if CSI[2][i]:
590	Atoms.SetCellStyle(r,ci,WHITE,False)
591	else: #'A' --> 'I'
592	Uij = atomData[r][ui:ui+6]
593	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
594	atomData[r][us] = Uiso
595	Atoms.SetCellStyle(r,us,WHITE,False)
596	for i in range(6):
597	ci = ui+i
598	atomData[r][ci] = 0.0
599	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
600	atomData[r][c] = parms
601	if 'Atoms' in data['Drawing']:
602	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
603	FillAtomsGrid()
604
605	def ChangeAtomCell(event):
606
607	def chkUij(Uij,CSI):
608	return Uij
609
610	r,c = event.GetRow(),event.GetCol()
611	if r >= 0 and c >= 0:
612	ID = atomData[r][-1]
613	if Atoms.GetColLabelValue(c) in ['x','y','z']:
614	ci = colLabels.index('x')
615	XYZ = atomData[r][ci:ci+3]
616	if None in XYZ:
617	XYZ = [0,0,0]
618	SScol = colLabels.index('site sym')
619	Mulcol = colLabels.index('mult')
620	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
621	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
622	atomData[r][SScol] = Sytsym
623	atomData[r][Mulcol] = Mult
624	if atomData[r][colLabels.index('I/A')] == 'A':
625	ui = colLabels.index('U11')
626	CSI = G2spc.GetCSuinel(Sytsym)
627	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
628	for i in range(6):
629	ci = i+ui
630	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
631	if CSI[2][i]:
632	Atoms.SetCellStyle(r,ci,WHITE,False)
633	SetupGeneral()
634	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
635	if atomData[r][c] == 'I':
636	Uij = atomData[r][c+2:c+8]
637	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
638	Atoms.SetCellStyle(r,c+1,WHITE,False)
639	Atoms.SetCellTextColour(r,c+1,BLACK)
640	for i in range(6):
641	ci = i+colLabels.index('U11')
642	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
643	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
644	atomData[r][ci] = 0.0
645	else:
646	value = atomData[r][c+1]
647	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
648	atomData[r][c+1] = 0.0
649	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
650	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
651	for i in range(6):
652	ci = i+colLabels.index('U11')
653	atomData[r][ci] = value*CSI[3][i]
654	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
655	Atoms.SetCellTextColour(r,ci,BLACK)
656	if CSI[2][i]:
657	Atoms.SetCellStyle(r,ci,WHITE,False)
658	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
659	value = atomData[r][c]
660	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
661	iUij = CSI[0][c-colLabels.index('U11')]
662	for i in range(6):
663	if iUij == CSI[0][i]:
664	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
665	if 'Atoms' in data['Drawing']:
666	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
667	FindBonds()
668
669	def AtomTypeSelect(event):
670	r,c = event.GetRow(),event.GetCol()
671	if Atoms.GetColLabelValue(c) == 'Type':
672	PE = G2elem.PickElement(self)
673	if PE.ShowModal() == wx.ID_OK:
674	atomData[r][c] = PE.Elem.strip()
675	name = atomData[r][c]
676	if len(name) in [2,4]:
677	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
678	else:
679	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
680	PE.Destroy()
681	SetupGeneral()
682	FillAtomsGrid()
683	value = Atoms.GetCellValue(r,c)
684	atomData[r][c] = value
685	ID = atomData[r][-1]
686	if 'Atoms' in data['Drawing']:
687	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
688	else:
689	event.Skip()
690
691	def RowSelect(event):
692	r,c = event.GetRow(),event.GetCol()
693	if r < 0 and c < 0:
694	if Atoms.IsSelection():
695	Atoms.ClearSelection()
696	elif c < 0: #only row clicks
697	if event.ControlDown():
698	if r in Atoms.GetSelectedRows():
699	Atoms.DeselectRow(r)
700	else:
701	Atoms.SelectRow(r,True)
702	elif event.ShiftDown():
703	for row in range(r+1):
704	Atoms.SelectRow(row,True)
705	else:
706	Atoms.ClearSelection()
707	Atoms.SelectRow(r,True)
708
709	def ChangeSelection(event):
710	r,c = event.GetRow(),event.GetCol()
711	if r < 0 and c < 0:
712	Atoms.ClearSelection()
713	if c < 0:
714	if r in Atoms.GetSelectedRows():
715	Atoms.DeselectRow(r)
716	else:
717	Atoms.SelectRow(r,True)
718	if r < 0:
719	if c in Atoms.GetSelectedCols():
720	Atoms.DeselectCol(c)
721	else:
722	Atoms.SelectCol(c,True)
723
724	table = []
725	rowLabels = []
726	for i,atom in enumerate(atomData):
727	table.append(atom)
728	rowLabels.append(str(i+1))
729	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
730	Atoms.SetTable(atomTable, True)
731	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
732	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
733	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
734	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
735	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
736	Atoms.SetMargins(0,0)
737	Atoms.AutoSizeColumns(False)
738	colType = colLabels.index('Type')
739	colSS = colLabels.index('site sym')
740	colIA = colLabels.index('I/A')
741	colU11 = colLabels.index('U11')
742	colUiso = colLabels.index('Uiso')
743	for i in range(colU11-1,colU11+6):
744	Atoms.SetColSize(i,50)
745	for row in range(Atoms.GetNumberRows()):
746	Atoms.SetReadOnly(row,colType,True)
747	Atoms.SetReadOnly(row,colSS,True) #site sym
748	Atoms.SetReadOnly(row,colSS+1,True) #Mult
749	if Atoms.GetCellValue(row,colIA) == 'A':
750	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
751	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
752	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
753	for i in range(6):
754	ci = colU11+i
755	Atoms.SetCellTextColour(row,ci,BLACK)
756	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
757	if CSI[2][i]:
758	Atoms.SetCellStyle(row,ci,WHITE,False)
759	else:
760	Atoms.SetCellStyle(row,colUiso,WHITE,False)
761	Atoms.SetCellTextColour(row,colUiso,BLACK)
762	for i in range(6):
763	ci = colU11+i
764	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
765	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
766
767	def OnAtomAdd(event):
768	AtomAdd(0,0,0)
769	FillAtomsGrid()
770	event.StopPropagation()
771
772	def OnAtomTestAdd(event):
773	try:
774	drawData = data['Drawing']
775	x,y,z = drawData['testPos'][0]
776	AtomAdd(x,y,z)
777	except:
778	AtomAdd(0,0,0)
779	FillAtomsGrid()
780	event.StopPropagation()
781
782	def AtomAdd(x,y,z):
783	atomData = data['Atoms']
784	generalData = data['General']
785	Ncol = Atoms.GetNumberCols()
786	atId = ran.randint(0,sys.maxint)
787	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
788	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
789	if generalData['Type'] == 'macromolecular':
790	atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
791	elif generalData['Type'] == 'nuclear':
792	atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
793	elif generalData['Type'] == 'magnetic':
794	atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
795	SetupGeneral()
796	if 'Atoms' in data['Drawing']:
797	DrawAtomAdd(data['Drawing'],atomData[-1])
798	G2plt.PlotStructure(self,data)
799
800	def OnAtomInsert(event):
801	AtomInsert(0,0,0)
802	FillAtomsGrid()
803	event.StopPropagation()
804
805	def OnAtomTestInsert(event):
806	if 'Drawing' in data:
807	drawData = data['Drawing']
808	x,y,z = drawData['testPos'][0]
809	AtomAdd(x,y,z)
810	FillAtomsGrid()
811	event.StopPropagation()
812
813	def AtomInsert(x,y,z):
814	indx = Atoms.GetSelectedRows()
815	if indx:
816	indx = indx[0]
817	atomData = data['Atoms']
818	generalData = data['General']
819	Ncol = Atoms.GetNumberCols()
820	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
821	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
822	atId = ran.randint(0,sys.maxint)
823	if generalData['Type'] == 'macromolecular':
824	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
825	elif generalData['Type'] == 'nuclear':
826	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
827	elif generalData['Type'] == 'magnetic':
828	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])
829	SetupGeneral()
830
831	def AtomDelete(event):
832	indx = Atoms.GetSelectedRows()
833	IDs = []
834	if indx:
835	atomData = data['Atoms']
836	indx.reverse()
837	for ind in indx:
838	atom = atomData[ind]
839	IDs.append(atom[-1])
840	del atomData[ind]
841	if 'Atoms' in data['Drawing']:
842	DrawAtomsDeleteByIDs(IDs)
843	FillAtomsGrid()
844	G2plt.PlotStructure(self,data)
845	event.StopPropagation()
846
847	def AtomRefine(event):
848	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
849	c = colLabels.index('refine')
850	indx = Atoms.GetSelectedRows()
851	if indx:
852	atomData = data['Atoms']
853	generalData = data['General']
854	Type = generalData['Type']
855	if Type in ['nuclear','macromolecular']:
856	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
857	elif Type == 'magnetic':
858	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
859	dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice)
860	if dlg.ShowModal() == wx.ID_OK:
861	sel = dlg.GetSelections()
862	parms = ''
863	for x in sel:
864	parms += choice[x][0]
865	for r in indx:
866	atomData[r][c] = parms
867	Atoms.ForceRefresh()
868	dlg.Destroy()
869
870	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
871	indx = Atoms.GetSelectedRows()
872	if indx:
873	atomData = data['Atoms']
874	generalData = data['General']
875
876	def AtomTransform(event):
877	indx = Atoms.GetSelectedRows()
878	if indx:
879	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
880	cx = colLabels.index('x')
881	cuia = colLabels.index('I/A')
882	cuij = colLabels.index('U11')
883	css = colLabels.index('site sym')
884	atomData = data['Atoms']
885	generalData = data['General']
886	SGData = generalData['SGData']
887	dlg = SymOpDialog(self,SGData,True)
888	try:
889	if dlg.ShowModal() == wx.ID_OK:
890	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
891	Cell = np.array(Cell)
892	cent = SGData['SGCen'][Cent]
893	M,T = SGData['SGOps'][Opr]
894	for ind in indx:
895	XYZ = np.array(atomData[ind][cx:cx+3])
896	XYZ = np.inner(M,XYZ)+T
897	if Inv:
898	XYZ = -XYZ
899	XYZ = XYZ+cent+Cell
900	if New:
901	atom = copy.copy(atomData[ind])
902	else:
903	atom = atomData[ind]
904	atom[cx:cx+3] = XYZ
905	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
906	if atom[cuia] == 'A':
907	Uij = atom[cuij:cuij+6]
908	U = G2spc.Uij2U(Uij)
909	U = np.inner(np.inner(M,U),M)
910	Uij = G2spc.U2Uij(U)
911	atom[cuij:cuij+6] = Uij
912	if New:
913	atomData.append(atom)
914	finally:
915	dlg.Destroy()
916	Atoms.ClearSelection()
917	if New:
918	FillAtomsGrid()
919	else:
920	Atoms.ForceRefresh()
921
922	def SetupDrawingData():
923	generalData = data['General']
924	atomData = data['Atoms']
925	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
926	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
927	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
928	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
929	defaultDrawing = {'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,'backColor':[0,0,0],'depthFog':False,
930	'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85,
931	'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,
932	'unitCellBox':False,'showABC':True,'selectedAtoms':[],
933	'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]}
934	try:
935	drawingData = data['Drawing']
936	except KeyError:
937	data['Drawing'] = {}
938	drawingData = data['Drawing']
939	if not drawingData: #fill with defaults if empty
940	drawingData = copy.copy(defaultDrawing)
941	drawingData['Atoms'] = []
942	cx,ct,cs = [0,0,0]
943	if generalData['Type'] == 'nuclear':
944	cx,ct,cs = [2,1,6] #x, type & style
945	elif generalData['Type'] == 'macromolecular':
946	cx,ct,cs = [5,4,9] #x, type & style
947	elif generalData['Type'] == 'magnetic':
948	cx,ct,cs = [2,1,6] #x, type & style
949	# elif generalData['Type'] == 'modulated':
950	# ????? for future
951	if not drawingData['Atoms']:
952	for atom in atomData:
953	DrawAtomAdd(drawingData,atom)
954	drawingData['atomPtrs'] = [cx,ct,cs]
955	data['Drawing'] = drawingData
956
957	def MakeDrawAtom(atom,oldatom=None):
958	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
959	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
960	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
961	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
962	generalData = data['General']
963	SGData = generalData['SGData']
964	if generalData['Type'] == 'nuclear':
965	if oldatom:
966	opr = oldatom[5]
967	if atom[9] == 'A':
968	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
969	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
970	else:
971	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
972	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
973	else:
974	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
975	['',]+[[255,255,255],]+atom[9:]+[[]]][0]
976	ct,cs = [1,8] #type & color
977	elif generalData['Type'] == 'macromolecular':
978	try:
979	oneLetter = AA3letter.index(atom[1])
980	except ValueError:
981	oneLetter = -1
982	atomInfo = [[atom[1].strip()+atom[0],]+
983	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
984	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[]]][0]
985	ct,cs = [4,11] #type & color
986	elif generalData['Type'] == 'magnetic':
987	if oldatom:
988	atomInfo = [atom[:2]+oldatom[3:]][0]
989	else:
990	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[]]][0]
991	ct,cs = [1,8] #type & color
992	# elif generalData['Type'] == 'modulated':
993	# ????? for future
994	atNum = generalData['AtomTypes'].index(atom[ct])
995	atomInfo[cs] = list(generalData['Color'][atNum])
996	return atomInfo
997
998	def DrawAtomAdd(drawingData,atom):
999	drawingData['Atoms'].append(MakeDrawAtom(atom))
1000
1001	def DrawAtomsReplaceByID(drawingData,atom,ID):
1002	IDs = [ID,]
1003	atomData = drawingData['Atoms']
1004	indx = FindAtomIndexByIDs(atomData,IDs)
1005	for ind in indx:
1006	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1007
1008	def UpdateDrawAtoms():
1009	generalData = data['General']
1010	SetupDrawingData()
1011	drawingData = data['Drawing']
1012	cx,ct,cs = drawingData['atomPtrs']
1013	atomData = drawingData['Atoms']
1014	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,
1015	wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5', #x,y,z
1016	wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1017	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1018	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1019	labelChoice = [' ','type','name','number']
1020	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1021	if generalData['Type'] == 'macromolecular':
1022	colLabels = ['Residue','1-letter','Chain'] + colLabels
1023	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING]+Types
1024	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1025	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1026	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1027	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1028	# elif generalData['Type'] == 'modulated':
1029	# Types += []
1030	# colLabels += []
1031
1032	def RefreshAtomGrid(event):
1033
1034	def SetChoice(name,c,n=0):
1035	choice = []
1036	for r in range(len(atomData)):
1037	if n:
1038	srchStr = str(atomData[r][c][:n])
1039	else:
1040	srchStr = str(atomData[r][c])
1041	if srchStr not in choice:
1042	if n:
1043	choice.append(str(atomData[r][c][:n]))
1044	else:
1045	choice.append(str(atomData[r][c]))
1046	choice.sort()
1047
1048	dlg = wx.MultiChoiceDialog(self,'Select',name,choice)
1049	if dlg.ShowModal() == wx.ID_OK:
1050	sel = dlg.GetSelections()
1051	parms = []
1052	for x in sel:
1053	parms.append(choice[x])
1054	noSkip = False
1055	drawAtoms.ClearSelection()
1056	drawingData['selectedAtoms'] = []
1057	for row in range(len(atomData)):
1058	test = atomData[row][c]
1059	if n:
1060	test = test[:n]
1061	if test in parms:
1062	drawAtoms.SelectRow(row,True)
1063	drawingData['selectedAtoms'].append(row)
1064	G2plt.PlotStructure(self,data)
1065	dlg.Destroy()
1066
1067	r,c = event.GetRow(),event.GetCol()
1068	if r < 0 and c < 0:
1069	for row in range(drawAtoms.GetNumberRows()):
1070	drawingData['selectedAtoms'].append(row)
1071	drawAtoms.SelectRow(row,True)
1072	elif r < 0: #dclick on col label
1073	sel = -1
1074	Parms = False
1075	noSkip = True
1076	if drawAtoms.GetColLabelValue(c) == 'Style':
1077	dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice)
1078	if dlg.ShowModal() == wx.ID_OK:
1079	sel = dlg.GetSelection()
1080	parms = styleChoice[sel]
1081	for r in range(len(atomData)):
1082	atomData[r][c] = parms
1083	drawAtoms.SetCellValue(r,c,parms)
1084	FindBonds()
1085	G2plt.PlotStructure(self,data)
1086	dlg.Destroy()
1087	elif drawAtoms.GetColLabelValue(c) == 'Label':
1088	dlg = wx.SingleChoiceDialog(self,'Select','Atom labelling style',labelChoice)
1089	if dlg.ShowModal() == wx.ID_OK:
1090	sel = dlg.GetSelection()
1091	parms = labelChoice[sel]
1092	for r in range(len(atomData)):
1093	atomData[r][c] = parms
1094	drawAtoms.SetCellValue(r,c,parms)
1095	dlg.Destroy()
1096	elif drawAtoms.GetColLabelValue(c) == 'Color':
1097	dlg = wx.ColourDialog(self)
1098	if dlg.ShowModal() == wx.ID_OK:
1099	color = dlg.GetColourData().GetColour()
1100	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1101	attr.SetReadOnly(True)
1102	attr.SetBackgroundColour(color)
1103	for r in range(len(atomData)):
1104	atomData[r][c] = color
1105	drawingData['Atoms'][r][c] = color
1106	drawAtoms.SetAttr(r,c,attr)
1107	UpdateDrawAtoms()
1108	dlg.Destroy()
1109	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1110	SetChoice('Residue',c,3)
1111	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1112	SetChoice('1-letter',c,1)
1113	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1114	SetChoice('Chain',c)
1115	elif drawAtoms.GetColLabelValue(c) == 'Name':
1116	SetChoice('Name',c)
1117	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1118	SetChoice('Name',c)
1119	elif drawAtoms.GetColLabelValue(c) == 'Type':
1120	SetChoice('Type',c)
1121	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1122	drawAtoms.ClearSelection()
1123	else:
1124	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1125	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1126	FindBonds()
1127	elif drawAtoms.GetColLabelValue(c) == 'Color':
1128	color = atomData[r][c]
1129	colors = wx.ColourData()
1130	colors.SetChooseFull(True)
1131	colors.SetCustomColour(0,color)
1132	colors.SetColour(color)
1133	dlg = wx.ColourDialog(self,colors)
1134	dlg.GetColourData().SetCustomColour(0,color)
1135	if dlg.ShowModal() == wx.ID_OK:
1136	color = dlg.GetColourData().GetColour()
1137	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1138	attr.SetReadOnly(True)
1139	attr.SetBackgroundColour(color)
1140	atomData[r][c] = color
1141	drawingData['Atoms'][r][c] = color
1142	drawAtoms.SetAttr(i,cs+2,attr)
1143	dlg.Destroy()
1144	event.StopPropagation()
1145	UpdateDrawAtoms()
1146	G2plt.PlotStructure(self,data)
1147
1148	def RowSelect(event):
1149	r,c = event.GetRow(),event.GetCol()
1150	if r < 0 and c < 0:
1151	if drawAtoms.IsSelection():
1152	drawAtoms.ClearSelection()
1153	elif c < 0: #only row clicks
1154	if event.ControlDown():
1155	if r in drawAtoms.GetSelectedRows():
1156	drawAtoms.DeselectRow(r)
1157	else:
1158	drawAtoms.SelectRow(r,True)
1159	elif event.ShiftDown():
1160	for row in range(r+1):
1161	drawAtoms.SelectRow(row,True)
1162	else:
1163	drawAtoms.ClearSelection()
1164	drawAtoms.SelectRow(r,True)
1165	drawingData['selectedAtoms'] = []
1166	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1167	G2plt.PlotStructure(self,data)
1168
1169	table = []
1170	rowLabels = []
1171	for i,atom in enumerate(drawingData['Atoms']):
1172	table.append(atom[:colLabels.index('I/A')+1])
1173	rowLabels.append(str(i+1))
1174
1175	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1176	drawAtoms.SetTable(atomTable, True)
1177	drawAtoms.SetMargins(0,0)
1178	drawAtoms.AutoSizeColumns(True)
1179	drawAtoms.SetColSize(colLabels.index('Style'),80)
1180	drawAtoms.SetColSize(colLabels.index('Color'),50)
1181	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1182	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1183	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1184	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1185	for i,atom in enumerate(drawingData['Atoms']):
1186	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1187	attr.SetReadOnly(True)
1188	attr.SetBackgroundColour(atom[cs+2])
1189	drawAtoms.SetAttr(i,cs+2,attr)
1190	drawAtoms.SetCellValue(i,cs+2,'')
1191	indx = drawingData['selectedAtoms']
1192	if indx:
1193	for r in range(len(atomData)):
1194	if r in indx:
1195	drawAtoms.SelectRow(r)
1196	for c in range(len(colLabels)):
1197	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1198	attr.SetReadOnly(True)
1199	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1200	if colLabels[c] not in ['Style','Label','Color']:
1201	drawAtoms.SetColAttr(c,attr)
1202	self.dataFrame.setSizePosLeft([600,300])
1203
1204	FindBonds()
1205	drawAtoms.ClearSelection()
1206	G2plt.PlotStructure(self,data)
1207
1208	def DrawAtomStyle(event):
1209	indx = drawAtoms.GetSelectedRows()
1210	if indx:
1211	generalData = data['General']
1212	atomData = data['Drawing']['Atoms']
1213	cx,ct,cs = data['Drawing']['atomPtrs']
1214	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1215	if generalData['Type'] == 'macromolecular':
1216	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1217	'backbone','ribbons','schematic']
1218	dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice)
1219	if dlg.ShowModal() == wx.ID_OK:
1220	sel = dlg.GetSelection()
1221	parms = styleChoice[sel]
1222	for r in indx:
1223	atomData[r][cs] = parms
1224	drawAtoms.SetCellValue(r,cs,parms)
1225	dlg.Destroy()
1226	FindBonds()
1227	drawAtoms.ClearSelection()
1228	G2plt.PlotStructure(self,data)
1229
1230	def DrawAtomLabel(event):
1231	indx = drawAtoms.GetSelectedRows()
1232	if indx:
1233	generalData = data['General']
1234	atomData = data['Drawing']['Atoms']
1235	cx,ct,cs = data['Drawing']['atomPtrs']
1236	styleChoice = [' ','type','name','number']
1237	if generalData['Type'] == 'macromolecular':
1238	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1239	dlg = wx.SingleChoiceDialog(self,'Select','Atom label style',styleChoice)
1240	if dlg.ShowModal() == wx.ID_OK:
1241	sel = dlg.GetSelection()
1242	parms = styleChoice[sel]
1243	for r in indx:
1244	atomData[r][cs+1] = parms
1245	drawAtoms.SetCellValue(r,cs+1,parms)
1246	dlg.Destroy()
1247	drawAtoms.ClearSelection()
1248	G2plt.PlotStructure(self,data)
1249
1250	def DrawAtomColor(event):
1251
1252	indx = drawAtoms.GetSelectedRows()
1253	if indx:
1254	if len(indx) > 1:
1255	self.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1256	else:
1257	self.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1258	generalData = data['General']
1259	atomData = data['Drawing']['Atoms']
1260	cx,ct,cs = data['Drawing']['atomPtrs']
1261	atmColors = []
1262	atmTypes = []
1263	for r in indx:
1264	if atomData[r][cs+2] not in atmColors:
1265	atmColors.append(atomData[r][cs+2])
1266	atmTypes.append(atomData[r][ct])
1267	if len(atmColors) > 16:
1268	break
1269	colors = wx.ColourData()
1270	colors.SetChooseFull(True)
1271	for i,color in enumerate(atmColors):
1272	colors.SetCustomColour(i,color)
1273	dlg = wx.ColourDialog(self,colors)
1274	if dlg.ShowModal() == wx.ID_OK:
1275	for i in range(len(atmColors)):
1276	atmColors[i] = dlg.GetColourData().GetCustomColour(i)
1277	colorDict = dict(zip(atmTypes,atmColors))
1278	for r in indx:
1279	color = colorDict[atomData[r][ct]]
1280	atomData[r][cs+2] = color
1281	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1282	attr.SetBackgroundColour(color)
1283	drawAtoms.SetAttr(r,cs+2,attr)
1284	data['Drawing']['Atoms'][r][cs+2] = color
1285	drawAtoms.ClearSelection()
1286	dlg.Destroy()
1287	self.dataFrame.SetStatusText('')
1288
1289	def ResetAtomColors(event):
1290	generalData = data['General']
1291	atomData = data['Drawing']['Atoms']
1292	cx,ct,cs = data['Drawing']['atomPtrs']
1293	for atom in atomData:
1294	atNum = generalData['AtomTypes'].index(atom[ct])
1295	atom[cs+2] = list(generalData['Color'][atNum])
1296	UpdateDrawAtoms()
1297	drawAtoms.ClearSelection()
1298	G2plt.PlotStructure(self,data)
1299
1300	def SetViewPoint(event):
1301	indx = drawAtoms.GetSelectedRows()
1302	if indx:
1303	atomData = data['Drawing']['Atoms']
1304	cx = data['Drawing']['atomPtrs'][0]
1305	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
1306	drawAtoms.ClearSelection() #do I really want to do this?
1307	G2plt.PlotStructure(self,data)
1308
1309	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
1310	cx = data['Drawing']['atomPtrs'][0]
1311	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
1312	return False
1313	else:
1314	return True
1315
1316	def AddSymEquiv(event):
1317	indx = drawAtoms.GetSelectedRows()
1318	indx.sort()
1319	if indx:
1320	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1321	cx = colLabels.index('x')
1322	cuia = colLabels.index('I/A')
1323	cuij = cuia+2
1324	atomData = data['Drawing']['Atoms']
1325	generalData = data['General']
1326	SGData = generalData['SGData']
1327	dlg = SymOpDialog(self,SGData,False)
1328	try:
1329	if dlg.ShowModal() == wx.ID_OK:
1330	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1331	Cell = np.array(Cell)
1332	cent = SGData['SGCen'][Cent]
1333	M,T = SGData['SGOps'][Opr]
1334	for ind in indx:
1335	XYZ = np.array(atomData[ind][cx:cx+3])
1336	XYZ = np.inner(M,XYZ)+T
1337	if Inv:
1338	XYZ = -XYZ
1339	XYZ = XYZ+cent+Cell
1340	if noDuplicate(XYZ,atomData):
1341	atom = copy.copy(atomData[ind])
1342	atom[cx:cx+3] = XYZ
1343	atomOp = atom[cx+3]
1344	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1345	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1346	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1347	if atom[cuia] == 'A':
1348	Uij = atom[cuij:cuij+6]
1349	U = G2spc.Uij2U(Uij)
1350	U = np.inner(np.inner(M,U),M)
1351	Uij = G2spc.U2Uij(U)
1352	atom[cuij:cuij+6] = Uij
1353	atomData.append(atom)
1354	finally:
1355	dlg.Destroy()
1356	UpdateDrawAtoms()
1357	drawAtoms.ClearSelection()
1358	G2plt.PlotStructure(self,data)
1359
1360	def TransformSymEquiv(event):
1361	indx = drawAtoms.GetSelectedRows()
1362	indx.sort()
1363	if indx:
1364	atomData = data['Drawing']['Atoms']
1365	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1366	cx = colLabels.index('x')
1367	cuia = colLabels.index('I/A')
1368	cuij = cuia+2
1369	atomData = data['Drawing']['Atoms']
1370	generalData = data['General']
1371	SGData = generalData['SGData']
1372	dlg = SymOpDialog(self,SGData,False)
1373	try:
1374	if dlg.ShowModal() == wx.ID_OK:
1375	Inv,Cent,Opr,Cell,New = dlg.GetSelection()
1376	Cell = np.array(Cell)
1377	cent = SGData['SGCen'][Cent]
1378	M,T = SGData['SGOps'][Opr]
1379	for ind in indx:
1380	XYZ = np.array(atomData[ind][cx:cx+3])
1381	XYZ = np.inner(M,XYZ)+T
1382	if Inv:
1383	XYZ = -XYZ
1384	XYZ = XYZ+cent+Cell
1385	atom = atomData[ind]
1386	atom[cx:cx+3] = XYZ
1387	atomOp = atom[cx+3]
1388	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
1389	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
1390	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
1391	if atom[cuia] == 'A':
1392	Uij = atom[cuij:cuij+6]
1393	U = G2spc.Uij2U(Uij)
1394	U = np.inner(np.inner(M,U),M)
1395	Uij = G2spc.U2Uij(U)
1396	atom[cuij:cuij+6] = Uij
1397	data['Drawing']['Atoms'] = atomData
1398	finally:
1399	dlg.Destroy()
1400	UpdateDrawAtoms()
1401	drawAtoms.ClearSelection()
1402	G2plt.PlotStructure(self,data)
1403
1404	def FillCoordSphere(event):
1405	generalData = data['General']
1406	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1407	radii = generalData['BondRadii']
1408	atomTypes = generalData['AtomTypes']
1409	try:
1410	indH = atomTypes.index('H')
1411	radii[indH] = 0.5
1412	except:
1413	pass
1414	indx = drawAtoms.GetSelectedRows()
1415	if indx:
1416	indx.sort()
1417	atomData = data['Drawing']['Atoms']
1418	numAtoms = len(atomData)
1419	cx,ct,cs = data['Drawing']['atomPtrs']
1420	generalData = data['General']
1421	SGData = generalData['SGData']
1422	cellArray = G2lat.CellBlock(1)
1423	for ind in indx:
1424	atomA = atomData[ind]
1425	xyzA = np.array(atomA[cx:cx+3])
1426	indA = atomTypes.index(atomA[ct])
1427	for atomB in atomData[:numAtoms]:
1428	indB = atomTypes.index(atomB[ct])
1429	sumR = radii[indA]+radii[indB]
1430	xyzB = np.array(atomB[cx:cx+3])
1431	for xyz in cellArray+xyzB:
1432	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
1433	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
1434	if noDuplicate(xyz,atomData):
1435	oprB = atomB[cx+3]
1436	C = xyz-xyzB
1437	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
1438	newAtom = atomB[:]
1439	newAtom[cx:cx+3] = xyz
1440	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
1441	atomData.append(newAtom)
1442	data['Drawing']['Atoms'] = atomData
1443	UpdateDrawAtoms()
1444	drawAtoms.ClearSelection()
1445	G2plt.PlotStructure(self,data)
1446
1447	def FillUnitCell(event):
1448	indx = drawAtoms.GetSelectedRows()
1449	indx.sort()
1450	if indx:
1451	atomData = data['Drawing']['Atoms']
1452	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1453	cx = colLabels.index('x')
1454	cuia = colLabels.index('I/A')
1455	cuij = cuia+2
1456	generalData = data['General']
1457	SGData = generalData['SGData']
1458	for ind in indx:
1459	atom = atomData[ind]
1460	XYZ = np.array(atom[cx:cx+3])
1461	if atom[cuia] == 'A':
1462	Uij = atom[cuij:cuij+6]
1463	result = G2spc.GenAtom(XYZ,SGData,False,Uij)
1464	for item in result:
1465	atom = copy.copy(atomData[ind])
1466	atom[cx:cx+3] = item[0]
1467	atom[cx+3] = str(item[2])+'+' \
1468	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
1469	atom[cuij:cuij+6] = item[1]
1470	Opp = G2spc.Opposite(item[0])
1471	for xyz in Opp:
1472	if noDuplicate(xyz,atomData):
1473	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
1474	cell = '1'+'+'+ \
1475	str(cell[0])+','+str(cell[1])+','+str(cell[2])
1476	atom[cx:cx+3] = xyz
1477	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
1478	atomData.append(atom[:])
1479	else:
1480	result = G2spc.GenAtom(XYZ,SGData,False)
1481	for item in result:
1482	atom = copy.copy(atomData[ind])
1483	atom[cx:cx+3] = item[0]
1484	atom[cx+3] = str(item[1])+'+' \
1485	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
1486	Opp = G2spc.Opposite(item[0])
1487	for xyz in Opp:
1488	if noDuplicate(xyz,atomData):
1489	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
1490	cell = '1'+'+'+ \
1491	str(cell[0])+','+str(cell[1])+','+str(cell[2])
1492	atom[cx:cx+3] = xyz
1493	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
1494	atomData.append(atom[:])
1495	data['Drawing']['Atoms'] = atomData
1496	UpdateDrawAtoms()
1497	drawAtoms.ClearSelection()
1498	G2plt.PlotStructure(self,data)
1499
1500	def FindBondsToo(): #works but slow for large structures - keep as reference
1501	cx,ct,cs = data['Drawing']['atomPtrs']
1502	atomData = data['Drawing']['Atoms']
1503	generalData = data['General']
1504	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1505	radii = generalData['BondRadii']
1506	atomTypes = generalData['AtomTypes']
1507	try:
1508	indH = atomTypes.index('H')
1509	radii[indH] = 0.5
1510	except:
1511	pass
1512	for atom in atomData:
1513	atom[-1] = []
1514	Atoms = []
1515	for i,atom in enumerate(atomData):
1516	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
1517	for atomA in Atoms:
1518	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
1519	for atomB in Atoms:
1520	Dx = atomB[1]-atomA[1]
1521	DX = np.inner(Amat,Dx)
1522	dist = np.sqrt(np.sum(DX**2))
1523	sumR = atomA[3]+atomB[3]
1524	if 0.5 < dist <= 0.85*sumR:
1525	i = atomA[0]
1526	if atomA[2] == 'polyhedra':
1527	atomData[i][-1].append(DX)
1528	elif atomB[1] != 'polyhedra':
1529	j = atomB[0]
1530	atomData[i][-1].append(Dx*atomA[3]/sumR)
1531	atomData[j][-1].append(-Dx*atomB[3]/sumR)
1532
1533	def FindBonds(): #uses numpy & masks - very fast even for proteins!
1534	import numpy.ma as ma
1535	cx,ct,cs = data['Drawing']['atomPtrs']
1536	hydro = data['Drawing']['showHydrogen']
1537	atomData = data['Drawing']['Atoms']
1538	generalData = data['General']
1539	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1540	radii = generalData['BondRadii']
1541	atomTypes = generalData['AtomTypes']
1542	try:
1543	indH = atomTypes.index('H')
1544	radii[indH] = 0.5
1545	except:
1546	pass
1547	for atom in atomData:
1548	atom[-1] = [] #clear out old bonds
1549	Indx = range(len(atomData))
1550	Atoms = []
1551	Styles = []
1552	Radii = []
1553	for atom in atomData:
1554	Atoms.append(np.array(atom[cx:cx+3]))
1555	Styles.append(atom[cs])
1556	try:
1557	if not hydro and atom[ct] == 'H':
1558	Radii.append(0.0)
1559	else:
1560	Radii.append(radii[atomTypes.index(atom[ct])])
1561	except ValueError: #changed atom type!
1562	Radii.append(0.20)
1563	Atoms = np.array(Atoms)
1564	Radii = np.array(Radii)
1565	IASR = zip(Indx,Atoms,Styles,Radii)
1566	for atomA in IASR:
1567	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
1568	Dx = Atoms-atomA[1]
1569	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
1570	sumR = atomA[3]+Radii
1571	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
1572	i = atomA[0]
1573	for j in IndB[0]:
1574	if Styles[i] == 'polyhedra':
1575	atomData[i][-1].append(np.inner(Amat,Dx[j]))
1576	elif Styles[j] != 'polyhedra' and j > i:
1577	atomData[i][-1].append(Dx[j]*Radii[i]/sumR[j])
1578	atomData[j][-1].append(-Dx[j]*Radii[j]/sumR[j])
1579
1580	def DrawAtomsDelete(event):
1581	indx = drawAtoms.GetSelectedRows()
1582	indx.sort()
1583	if indx:
1584	atomData = data['Drawing']['Atoms']
1585	indx.reverse()
1586	for ind in indx:
1587	del atomData[ind]
1588	UpdateDrawAtoms()
1589	drawAtoms.ClearSelection()
1590	G2plt.PlotStructure(self,data)
1591	event.StopPropagation()
1592
1593	def FindAtomIndexByIDs(atomData,IDs):
1594	indx = []
1595	for i,atom in enumerate(atomData):
1596	if atom[-2] in IDs:
1597	indx.append(i)
1598	return indx
1599
1600	def DrawAtomsDeleteByIDs(IDs):
1601	atomData = data['Drawing']['Atoms']
1602	indx = FindAtomIndexByIDs(atomData,IDs)
1603	indx.reverse()
1604	for ind in indx:
1605	del atomData[ind]
1606
1607	def ChangeDrawAtomsByIDs(colName,IDs,value):
1608	atomData = data['Drawing']['Atoms']
1609	cx,ct,cs = data['Drawing']['atomPtrs']
1610	if colName == 'Name':
1611	col = ct-1
1612	elif colName == 'Type':
1613	col = ct
1614	elif colName == 'I/A':
1615	col = cs
1616	indx = FindAtomIndexByIDs(atomData,IDs)
1617	for ind in indx:
1618	atomData[ind][col] = value
1619
1620	def UpdateDrawOptions():
1621	import copy
1622	import wx.lib.colourselect as wcs
1623	generalData = data['General']
1624	SetupDrawingData()
1625	drawingData = data['Drawing']
1626	if generalData['Type'] == 'nuclear':
1627	pickChoice = ['Atoms','Bonds','Torsions','Planes']
1628	elif generalData['Type'] == 'macromolecular':
1629	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
1630
1631	def OnZclip(event):
1632	drawingData['Zclip'] = Zclip.GetValue()
1633	ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1634	G2plt.PlotStructure(self,data)
1635
1636	def OnCameraPos(event):
1637	drawingData['cameraPos'] = cameraPos.GetValue()
1638	cameraPosTxt.SetLabel('Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
1639	ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1640	G2plt.PlotStructure(self,data)
1641
1642	def OnBackColor(event):
1643	drawingData['backColor'] = event.GetValue()
1644	G2plt.PlotStructure(self,data)
1645
1646	def OnBallScale(event):
1647	drawingData['ballScale'] = ballScale.GetValue()/100.
1648	ballScaleTxt.SetLabel('Ball scale: '+'%.2f'%(drawingData['ballScale']))
1649	G2plt.PlotStructure(self,data)
1650
1651	def OnVdWScale(event):
1652	drawingData['vdwScale'] = vdwScale.GetValue()/100.
1653	vdwScaleTxt.SetLabel('van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
1654	G2plt.PlotStructure(self,data)
1655
1656	def OnEllipseProb(event):
1657	drawingData['ellipseProb'] = ellipseProb.GetValue()
1658	ellipseProbTxt.SetLabel('Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
1659	G2plt.PlotStructure(self,data)
1660
1661	def OnBondRadius(event):
1662	drawingData['bondRadius'] = bondRadius.GetValue()/100.
1663	bondRadiusTxt.SetLabel('Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
1664	G2plt.PlotStructure(self,data)
1665
1666	def OnShowABC(event):
1667	drawingData['showABC'] = showABC.GetValue()
1668	G2plt.PlotStructure(self,data)
1669
1670	def OnShowUnitCell(event):
1671	drawingData['unitCellBox'] = unitCellBox.GetValue()
1672	G2plt.PlotStructure(self,data)
1673
1674	def OnShowHyd(event):
1675	drawingData['showHydrogen'] = showHydrogen.GetValue()
1676	FindBonds()
1677	G2plt.PlotStructure(self,data)
1678
1679	def OnSizeHatoms(event):
1680	try:
1681	value = max(0.1,min(1.2,float(sizeH.GetValue())))
1682	except ValueError:
1683	value = 0.5
1684	drawingData['sizeH'] = value
1685	sizeH.SetValue("%.2f"%(value))
1686	G2plt.PlotStructure(self,data)
1687
1688	def OnRadFactor(event):
1689	try:
1690	value = max(0.1,min(1.2,float(radFactor.GetValue())))
1691	except ValueError:
1692	value = 0.85
1693	drawingData['radiusFactor'] = value
1694	radFactor.SetValue("%.2f"%(value))
1695	FindBonds()
1696	G2plt.PlotStructure(self,data)
1697
1698
1699
1700
1701	dataDisplay = wx.Panel(drawOptions)
1702	mainSizer = wx.BoxSizer(wx.VERTICAL)
1703	mainSizer.Add((5,5),0)
1704	mainSizer.Add(wx.StaticText(dataDisplay,-1,'Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
1705	mainSizer.Add((5,5),0)
1706
1707	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
1708	slideSizer = wx.FlexGridSizer(6,2)
1709	slideSizer.AddGrowableCol(1,1)
1710
1711	cameraPosTxt = wx.StaticText(dataDisplay,-1,
1712	'Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
1713	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
1714	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
1715	cameraPos.SetRange(10,500)
1716	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
1717	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
1718
1719	ZclipTxt = wx.StaticText(dataDisplay,-1,'Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
1720	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
1721	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
1722	Zclip.SetRange(1,99)
1723	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
1724	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
1725
1726	vdwScaleTxt = wx.StaticText(dataDisplay,-1,'van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
1727	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
1728	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
1729	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
1730	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
1731
1732	ellipseProbTxt = wx.StaticText(dataDisplay,-1,'Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
1733	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
1734	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
1735	ellipseProb.SetRange(1,99)
1736	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
1737	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
1738
1739	ballScaleTxt = wx.StaticText(dataDisplay,-1,'Ball scale: '+'%.2f'%(drawingData['ballScale']))
1740	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
1741	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
1742	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
1743	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
1744
1745	bondRadiusTxt = wx.StaticText(dataDisplay,-1,'Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
1746	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
1747	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
1748	bondRadius.SetRange(1,25)
1749	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
1750	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
1751
1752	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
1753	slopSizer.Add((10,5),0)
1754	slopSizer.SetMinSize(wx.Size(300,10))
1755	mainSizer.Add(slopSizer,0)
1756	mainSizer.Add((5,5),0)
1757
1758	flexSizer = wx.FlexGridSizer(5,2,5,0)
1759	flexSizer.Add(wx.StaticText(dataDisplay,-1,'View Point: '),0,wx.ALIGN_CENTER_VERTICAL)
1760	VP = drawingData['viewPoint'][0]
1761	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]),
1762	style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint')
1763	viewPoint.SetBackgroundColour(VERY_LIGHT_GREY)
1764	flexSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
1765
1766	showABC = wx.CheckBox(dataDisplay,-1,label='Show test point?')
1767	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
1768	showABC.SetValue(drawingData['showABC'])
1769	flexSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
1770
1771	unitCellBox = wx.CheckBox(dataDisplay,-1,label='Show unit cell?')
1772	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
1773	unitCellBox.SetValue(drawingData['unitCellBox'])
1774	flexSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
1775
1776	showHydrogen = wx.CheckBox(dataDisplay,-1,label='Show hydrogens?')
1777	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
1778	showHydrogen.SetValue(drawingData['showHydrogen'])
1779	flexSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
1780
1781	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
1782	lineSizer.Add(wx.StaticText(dataDisplay,-1,'Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
1783	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
1784	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
1785	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
1786	flexSizer.Add(lineSizer,0,)
1787
1788	flexSizer.Add(wx.StaticText(dataDisplay,-1,'Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
1789	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),style=wx.TE_PROCESS_ENTER)
1790	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
1791	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
1792	flexSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
1793
1794	flexSizer.Add(wx.StaticText(dataDisplay,-1,'Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
1795	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),style=wx.TE_PROCESS_ENTER)
1796	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
1797	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
1798	flexSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
1799	mainSizer.Add(flexSizer,0,)
1800
1801	dataDisplay.SetSizer(mainSizer)
1802	Size = mainSizer.Fit(self.dataFrame)
1803	Size[1] += 26 #compensate for status bar
1804	dataDisplay.SetSize(Size)
1805	self.dataFrame.setSizePosLeft(Size)
1806
1807	def UpdateDData():
1808	UseList = data['Histograms']
1809	if UseList:
1810	self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
1811	else:
1812	self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
1813	generalData = data['General']
1814	SGData = generalData['SGData']
1815	keyList = UseList.keys()
1816	keyList.sort()
1817	Indx = {}
1818
1819	def OnShowData(event):
1820	Obj = event.GetEventObject()
1821	hist = Indx[Obj.GetId()]
1822	UseList[hist]['Show'] = Obj.GetValue()
1823	UpdateDData()
1824
1825	def OnScaleRef(event):
1826	Obj = event.GetEventObject()
1827	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
1828
1829	def OnScaleVal(event):
1830	Obj = event.GetEventObject()
1831	try:
1832	scale = float(Obj.GetValue())
1833	if scale > 0:
1834	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
1835	except ValueError:
1836	pass
1837	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
1838
1839	def OnCutoffVal(event):
1840	Obj = event.GetEventObject()
1841	try:
1842	cutoff = float(Obj.GetValue())
1843	if cutoff > 0:
1844	UseList[Indx[Obj.GetId()]]['Cutoff'] = cutoff
1845	except ValueError:
1846	pass
1847	Obj.SetValue("%.3f"%(UseList[Indx[Obj.GetId()]]['Cutoff'])) #reset in case of error
1848
1849	def OnSizeType(event):
1850	Obj = event.GetEventObject()
1851	UseList[Indx[Obj.GetId()]]['Size'][0] = Obj.GetValue()
1852	dataDisplay.Destroy()
1853	UpdateDData()
1854
1855	def OnSizeRef(event):
1856	Obj = event.GetEventObject()
1857	hist,pid = Indx[Obj.GetId()]
1858	UseList[hist]['Size'][2][pid] = Obj.GetValue()
1859
1860	def OnSizeVal(event):
1861	Obj = event.GetEventObject()
1862	hist,pid = Indx[Obj.GetId()]
1863	try:
1864	size = float(Obj.GetValue())
1865	if size > 0:
1866	UseList[hist]['Size'][1][pid] = size
1867	except ValueError:
1868	pass
1869	Obj.SetValue("%.1f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
1870
1871	def OnSizeAxis(event):
1872	Obj = event.GetEventObject()
1873	hist,pid = Indx[Obj.GetId()]
1874	axis = np.array(UseList[hist]['Size'][3])
1875	UseList[hist]['Size'][3][pid] = Obj.GetValue()
1876	new = np.array(UseList[hist]['Size'][3])
1877	if not np.any(new):
1878	UseList[hist]['Size'][3] += new-axis
1879	Obj.SetValue(UseList[hist]['Size'][3][pid])
1880
1881	def OnStrainType(event):
1882	Obj = event.GetEventObject()
1883	UseList[Indx[Obj.GetId()]]['Mustrain'][0] = Obj.GetValue()
1884	dataDisplay.Destroy()
1885	UpdateDData()
1886
1887	def OnStrainRef(event):
1888	Obj = event.GetEventObject()
1889	hist,pid = Indx[Obj.GetId()]
1890	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
1891
1892	def OnStrainVal(event):
1893	Obj = event.GetEventObject()
1894	hist,pid = Indx[Obj.GetId()]
1895	try:
1896	strain = float(Obj.GetValue())
1897	if strain >= 0:
1898	UseList[hist]['Mustrain'][1][pid] = strain
1899	except ValueError:
1900	pass
1901	Obj.SetValue("%.5f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
1902
1903	def OnStrainAxis(event):
1904	Obj = event.GetEventObject()
1905	hist,pid = Indx[Obj.GetId()]
1906	axis = np.array(UseList[hist]['Mustrain'][3])
1907	UseList[hist]['Mustrain'][3][pid] = Obj.GetValue()
1908	new = np.array(UseList[hist]['Mustrain'][3])
1909	if not np.any(new):
1910	UseList[hist]['Mustrain'][3] += new-axis
1911	Obj.SetValue(UseList[hist]['Mustrain'][3][pid])
1912
1913	def OnMDRef(event):
1914	Obj = event.GetEventObject()
1915	hist = Indx[Obj.GetId()]
1916	UseList[hist]['MDtexture'][1] = Obj.GetValue()
1917
1918	def OnMDVal(event):
1919	Obj = event.GetEventObject()
1920	hist = Indx[Obj.GetId()]
1921	try:
1922	mdVal = float(Obj.GetValue())
1923	if mdVal > 0:
1924	UseList[hist]['MDtexture'][0] = mdVal
1925	except ValueError:
1926	pass
1927	Obj.SetValue("%.3f"%(UseList[hist]['MDtexture'][0])) #reset in case of error
1928
1929	def OnMDAxis(event):
1930	Obj = event.GetEventObject()
1931	hist,pid = Indx[Obj.GetId()]
1932	axis = np.array(UseList[hist]['MDtexture'][2])
1933	UseList[hist]['MDtexture'][2][pid] = Obj.GetValue()
1934	new = np.array(UseList[hist]['MDtexture'][2])
1935	if not np.any(new):
1936	UseList[hist]['MDtexture'][2] += new-axis
1937	Obj.SetValue(UseList[hist]['MDtexture'][2][pid])
1938
1939	def OnExtRef(event):
1940	Obj = event.GetEventObject()
1941	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
1942
1943	def OnExtVal(event):
1944	Obj = event.GetEventObject()
1945	try:
1946	ext = float(Obj.GetValue())
1947	if ext >= 0:
1948	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
1949	except ValueError:
1950	pass
1951	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0])) #reset in case of error
1952
1953	def checkAxis(axis):
1954	if not np.any(np.array(axis)):
1955	return False
1956	return axis
1957
1958	DData.DestroyChildren()
1959	dataDisplay = wx.Panel(DData)
1960	mainSizer = wx.BoxSizer(wx.VERTICAL)
1961	mainSizer.Add(wx.StaticText(dataDisplay,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
1962	for item in keyList:
1963	histData = UseList[item]
1964	mainSizer.Add(wx.StaticText(dataDisplay,-1,50*'_'))
1965	mainSizer.Add((5,5),0)
1966	showData = wx.CheckBox(dataDisplay,label=' Show '+item)
1967	showData.SetValue(UseList[item]['Show'])
1968	Indx[showData.GetId()] = item
1969	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
1970	mainSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
1971	mainSizer.Add((0,5),0)
1972	if UseList[item]['Show']:
1973	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
1974	scaleRef = wx.CheckBox(dataDisplay,label=' Scale factor: ')
1975	scaleRef.SetValue(UseList[item]['Scale'][1])
1976	Indx[scaleRef.GetId()] = item
1977	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
1978	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
1979	scaleVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
1980	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
1981	Indx[scaleVal.GetId()] = item
1982	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
1983	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
1984	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
1985	mainSizer.Add(scaleSizer)
1986	mainSizer.Add((0,5),0)
1987
1988	if item[:4] == 'PWDR' and UseList[item]['Show']:
1989	cutoffSizer = wx.BoxSizer(wx.HORIZONTAL)
1990	cutoffSizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff ratio: '),0,wx.ALIGN_CENTER_VERTICAL)
1991	cutoffVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(UseList[item]['Cutoff']),
1992	style=wx.TE_PROCESS_ENTER)
1993	Indx[cutoffVal.GetId()] = item
1994	cutoffVal.Bind(wx.EVT_TEXT_ENTER,OnCutoffVal)
1995	cutoffVal.Bind(wx.EVT_KILL_FOCUS,OnCutoffVal)
1996	cutoffSizer.Add(cutoffVal,0,wx.ALIGN_CENTER_VERTICAL)
1997	mainSizer.Add(cutoffSizer)
1998	mainSizer.Add((0,5),0)
1999	sizeSizer = wx.BoxSizer(wx.HORIZONTAL)
2000	choices = ['isotropic','uniaxial',]
2001	sizeType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Size'][0],choices=choices,
2002	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2003	sizeType.Bind(wx.EVT_COMBOBOX, OnSizeType)
2004	Indx[sizeType.GetId()] = item
2005	sizeSizer.Add(sizeType)
2006	sizeSizer.Add((5,0),0)
2007	if UseList[item]['Size'][0] == 'isotropic':
2008	sizeRef = wx.CheckBox(dataDisplay,label=' Cryst. size: ')
2009	sizeRef.SetValue(UseList[item]['Size'][2][0])
2010	Indx[sizeRef.GetId()] = [item,0]
2011	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
2012	sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
2013	sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2014	'%.1f'%(UseList[item]['Size'][1][0]),style=wx.TE_PROCESS_ENTER)
2015	Indx[sizeVal.GetId()] = [item,0]
2016	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
2017	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
2018	sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
2019	mainSizer.Add(sizeSizer)
2020	mainSizer.Add((0,5),0)
2021	elif UseList[item]['Size'][0] == 'uniaxial':
2022	sizeSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2023	axes = zip(['H:','K:','L:'],UseList[item]['Size'][3],range(3))
2024	for ax,H,i in axes:
2025	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2026	Axis.SetValue(H)
2027	Indx[Axis.GetId()] = [item,i]
2028	sizeSizer.Add(Axis)
2029	Axis.Bind(wx.EVT_SPINCTRL, OnSizeAxis)
2030	mainSizer.Add(sizeSizer)
2031	mainSizer.Add((0,5),0)
2032	sizeSizer = wx.BoxSizer(wx.HORIZONTAL)
2033	parms = zip([' Equatorial size: ',' Axial size: '],UseList[item]['Size'][1],
2034	UseList[item]['Size'][2],range(2))
2035	for Pa,val,ref,id in parms:
2036	sizeRef = wx.CheckBox(dataDisplay,label=Pa)
2037	sizeRef.SetValue(ref)
2038	Indx[sizeRef.GetId()] = [item,id]
2039	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
2040	sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
2041	sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.1f'%(val),style=wx.TE_PROCESS_ENTER)
2042	Indx[sizeVal.GetId()] = [item,id]
2043	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
2044	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
2045	sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
2046	sizeSizer.Add((5,0),0)
2047	sizeSizer.Add((5,0),0)
2048	mainSizer.Add(sizeSizer)
2049
2050	strainSizer = wx.BoxSizer(wx.HORIZONTAL)
2051	choices = ['isotropic','uniaxial','generalized',]
2052	strainType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Mustrain'][0],choices=choices,
2053	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2054	strainType.Bind(wx.EVT_COMBOBOX, OnStrainType)
2055	Indx[strainType.GetId()] = item
2056	strainSizer.Add(strainType)
2057	strainSizer.Add((5,0),0)
2058	if UseList[item]['Mustrain'][0] == 'isotropic':
2059	strainRef = wx.CheckBox(dataDisplay,label=' microstrain: ')
2060	strainRef.SetValue(UseList[item]['Mustrain'][2][0])
2061	Indx[strainRef.GetId()] = [item,0]
2062	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2063	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2064	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2065	'%.3f'%(UseList[item]['Mustrain'][1][0]),style=wx.TE_PROCESS_ENTER)
2066	Indx[strainVal.GetId()] = [item,0]
2067	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2068	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2069	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2070	mainSizer.Add(strainSizer)
2071	mainSizer.Add((0,5),0)
2072	elif UseList[item]['Mustrain'][0] == 'uniaxial':
2073	strainSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2074	axes = zip(['H:','K:','L:'],UseList[item]['Mustrain'][3],range(3))
2075	for ax,H,i in axes:
2076	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2077	Axis.SetValue(H)
2078	Indx[Axis.GetId()] = [item,i]
2079	strainSizer.Add(Axis)
2080	Axis.Bind(wx.EVT_SPINCTRL, OnStrainAxis)
2081	mainSizer.Add(strainSizer)
2082	mainSizer.Add((0,5),0)
2083	strainSizer = wx.BoxSizer(wx.HORIZONTAL)
2084	parms = zip([' Equatorial mustrain: ',' Axial mustrain: '],
2085	UseList[item]['Mustrain'][1],UseList[item]['Mustrain'][2],range(2))
2086	for Pa,val,ref,id in parms:
2087	strainRef = wx.CheckBox(dataDisplay,label=Pa)
2088	strainRef.SetValue(ref)
2089	Indx[strainRef.GetId()] = [item,id]
2090	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2091	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2092	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
2093	Indx[strainVal.GetId()] = [item,id]
2094	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2095	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2096	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2097	strainSizer.Add((5,0),0)
2098	strainSizer.Add((5,0),0)
2099	mainSizer.Add(strainSizer)
2100	elif UseList[item]['Mustrain'][0] == 'generalized':
2101	strainSizer.Add(wx.StaticText(dataDisplay,-1,' Coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2102	mainSizer.Add(strainSizer)
2103	mainSizer.Add((0,5),0)
2104	Snames = G2spc.MustrainNames(SGData)
2105	numb = len(Snames)
2106	if len(UseList[item]['Mustrain'][1]) < numb:
2107	UseList[item]['Mustrain'][1] = numb*[0.0,]
2108	UseList[item]['Mustrain'][2] = numb*[False,]
2109	parms = zip(Snames,UseList[item]['Mustrain'][1],UseList[item]['Mustrain'][2],range(numb))
2110	strainSizer = wx.FlexGridSizer(numb%3+1,6,5,5)
2111	for Pa,val,ref,id in parms:
2112	strainRef = wx.CheckBox(dataDisplay,label=Pa)
2113	strainRef.SetValue(ref)
2114	Indx[strainRef.GetId()] = [item,id]
2115	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
2116	strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
2117	strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
2118	Indx[strainVal.GetId()] = [item,id]
2119	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
2120	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
2121	strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
2122	mainSizer.Add(strainSizer)
2123	#MD texture 'MDtexture':[1.0,False,[0,0,1]]
2124	mdSizer = wx.BoxSizer(wx.HORIZONTAL)
2125	mdRef = wx.CheckBox(dataDisplay,label=' March-Dollase texture ratio: ')
2126	mdRef.SetValue(UseList[item]['MDtexture'][1])
2127	Indx[mdRef.GetId()] = item
2128	mdRef.Bind(wx.EVT_CHECKBOX, OnMDRef)
2129	mdSizer.Add(mdRef,0,wx.ALIGN_CENTER_VERTICAL)
2130	mdVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2131	'%.3f'%(UseList[item]['MDtexture'][0]),style=wx.TE_PROCESS_ENTER)
2132	Indx[mdVal.GetId()] = item
2133	mdVal.Bind(wx.EVT_TEXT_ENTER,OnMDVal)
2134	mdVal.Bind(wx.EVT_KILL_FOCUS,OnMDVal)
2135	mdSizer.Add(mdVal,0,wx.ALIGN_CENTER_VERTICAL)
2136	mdSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis: '),0,wx.ALIGN_CENTER_VERTICAL)
2137	axes = zip(['H:','K:','L:'],UseList[item]['MDtexture'][2],range(3))
2138	for ax,H,i in axes:
2139	Axis = wx.SpinCtrl(dataDisplay,wx.ID_ANY,ax,min=-3,max=3,size=wx.Size(40,20))
2140	Axis.SetValue(H)
2141	Indx[Axis.GetId()] = [item,i]
2142	mdSizer.Add(Axis)
2143	Axis.Bind(wx.EVT_SPINCTRL, OnMDAxis)
2144	mainSizer.Add(mdSizer)
2145	mainSizer.Add((0,5),0)
2146
2147	#Extinction 'Extinction':[0.0,False]
2148	extSizer = wx.BoxSizer(wx.HORIZONTAL)
2149	extRef = wx.CheckBox(dataDisplay,label=' Extinction: ')
2150	extRef.SetValue(UseList[item]['Extinction'][1])
2151	Indx[extRef.GetId()] = item
2152	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
2153	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
2154	extVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,
2155	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
2156	Indx[extVal.GetId()] = item
2157	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
2158	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
2159	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
2160	mainSizer.Add(extSizer)
2161	mainSizer.Add((0,5),0)
2162	elif item[:4] == 'HKLF' and UseList[item]['Show']:
2163	pass
2164	mainSizer.Add((5,5),0)
2165
2166	dataDisplay.SetSizer(mainSizer)
2167	Size = mainSizer.Fit(self.dataFrame)
2168	Size[0] = max(Size[0],300)+20
2169	Size[1] += 30 #compensate for status bar
2170	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-10)
2171	self.dataFrame.setSizePosLeft(Size)
2172	dataDisplay.SetSize(Size)
2173
2174	def OnHklfAdd(event):
2175	UseList = data['Histograms']
2176	keyList = UseList.keys()
2177	TextList = []
2178	if self.PatternTree.GetCount():
2179	item, cookie = self.PatternTree.GetFirstChild(self.root)
2180	while item:
2181	name = self.PatternTree.GetItemText(item)
2182	if name not in keyList and 'HKLF' in name:
2183	TextList.append(name)
2184	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2185	dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
2186	try:
2187	if dlg.ShowModal() == wx.ID_OK:
2188	result = dlg.GetSelections()
2189	for i in result:
2190	histoName = TextList[i]
2191	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
2192	'Extinction':['Lorentzian','Secondary Type I',{'Eg':[0.0,False]},]}
2193	data['Histograms'] = UseList
2194	UpdateDData()
2195	finally:
2196	dlg.Destroy()
2197
2198	def OnPwdrAdd(event):
2199	UseList = data['Histograms']
2200	keyList = UseList.keys()
2201	TextList = []
2202	if self.PatternTree.GetCount():
2203	item, cookie = self.PatternTree.GetFirstChild(self.root)
2204	while item:
2205	name = self.PatternTree.GetItemText(item)
2206	if name not in keyList and 'PWDR' in name:
2207	TextList.append(name)
2208	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2209	dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
2210	try:
2211	if dlg.ShowModal() == wx.ID_OK:
2212	result = dlg.GetSelections()
2213	for i in result:
2214	histoName = TextList[i]
2215	UseList[histoName] = {'Histogram':histoName,'Show':False,
2216	'Scale':[1.0,False],'MDtexture':[1.0,False,[0,0,1]],
2217	'Size':['isotropic',[10000.,0,],[False,False],[0,0,1]],
2218	'Mustrain':['isotropic',[0.0,0,],[False,False],[0,0,1]],
2219	'Extinction':[0.0,False],'Cutoff':0.01}
2220	data['Histograms'] = UseList
2221	UpdateDData()
2222	finally:
2223	dlg.Destroy()
2224
2225	def OnDataDelete(event):
2226	UseList = data['Histograms']
2227	keyList = UseList.keys()
2228	keyList.sort()
2229	DelList = []
2230	if UseList:
2231	DelList = []
2232	dlg = wx.MultiChoiceDialog(self,
2233	'Which histogram to delete from this phase?', 'Delete histogram',
2234	keyList, wx.CHOICEDLG_STYLE)
2235	try:
2236	if dlg.ShowModal() == wx.ID_OK:
2237	result = dlg.GetSelections()
2238	for i in result: DelList.append(keyList[i])
2239	for i in DelList:
2240	del UseList[i]
2241	UpdateDData()
2242	finally:
2243	dlg.Destroy()
2244
2245	def FillPawleyReflectionsGrid():
2246
2247
2248
2249	if data['Histograms']:
2250	self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYLOAD).Enable(True)
2251	self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYIMPORT).Enable(True)
2252	else:
2253	self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYLOAD).Enable(False)
2254	self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYIMPORT).Enable(False)
2255
2256	def KeyEditPawleyGrid(event):
2257	colList = PawleyRefl.GetSelectedCols()
2258	PawleyPeaks = data['Pawley ref']
2259	if event.GetKeyCode() == wx.WXK_RETURN:
2260	event.Skip(True)
2261	elif event.GetKeyCode() == wx.WXK_CONTROL:
2262	event.Skip(True)
2263	elif event.GetKeyCode() == wx.WXK_SHIFT:
2264	event.Skip(True)
2265	elif colList:
2266	PawleyRefl.ClearSelection()
2267	key = event.GetKeyCode()
2268	for col in colList:
2269	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
2270	if key == 89: #'Y'
2271	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
2272	elif key == 78: #'N'
2273	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
2274	FillPawleyReflectionsGrid()
2275
2276	if 'Pawley ref' in data:
2277	PawleyPeaks = data['Pawley ref']
2278	rowLabels = []
2279	for i in range(len(PawleyPeaks)): rowLabels.append(str(i+1))
2280	colLabels = ['h','k','l','mul','2-theta','sigma','refine','Iobs','Icalc']
2281	Types = [wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG,
2282	wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
2283	wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5']
2284	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2285	PawleyRefl.SetTable(PawleyTable, True)
2286	PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
2287	PawleyRefl.SetMargins(0,0)
2288	PawleyRefl.AutoSizeColumns(False)
2289	self.dataFrame.setSizePosLeft([500,300])
2290
2291	def OnPawleyLoad(event):
2292	sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)/100.
2293	gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))/100.
2294	gamFW = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2295	choice = data['Histograms'].keys()
2296	dlg = wx.SingleChoiceDialog(self,'Select','Powder histogram',choice)
2297	if dlg.ShowModal() == wx.ID_OK:
2298	histogram = choice[dlg.GetSelection()]
2299	Id = G2gd.GetPatternTreeItemId(self, self.root, histogram)
2300	Iparms = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,Id, 'Instrument Parameters'))
2301	try: #try single wavelength
2302	lam = Iparms[1][Iparms[3].index('Lam')]
2303	except ValueError: #Ka1 & Ka2 present
2304	lam = Iparms[1][Iparms[3].index('Lam1')]
2305	GU = Iparms[1][Iparms[3].index('U')]
2306	GV = Iparms[1][Iparms[3].index('V')]
2307	GW = Iparms[1][Iparms[3].index('W')]
2308	LX = Iparms[1][Iparms[3].index('X')]
2309	LY = Iparms[1][Iparms[3].index('Y')]
2310	dlg.Destroy()
2311	generalData = data['General']
2312	dmin = generalData['Pawley dmin']
2313	cell = generalData['Cell'][1:7]
2314	A = G2lat.cell2A(cell)
2315	SGData = generalData['SGData']
2316	Laue = SGData['SGLaue']
2317	SGLatt = SGData['SGLatt']
2318	SGUniq = SGData['SGUniq']
2319	HKLd = G2lat.GenHLaue(dmin,Laue,SGLatt,SGUniq,A)
2320	PawleyPeaks = []
2321	for h,k,l,d in HKLd:
2322	ext,mul = G2spc.GenHKL([h,k,l],SGData)[:2]
2323	if not ext:
2324	th = asind(lam/(2.0*d))
2325	H = gamFW(sig(th,GU,GV,GW),gam(th,LX,LY))/2.35482
2326	PawleyPeaks.append([h,k,l,mul,2*th,H,False,0,0])
2327	data['Pawley ref'] = PawleyPeaks
2328	FillPawleyReflectionsGrid()
2329
2330
2331	def OnPawleyImport(event):
2332	dlg = wx.FileDialog(self, 'Choose file with Pawley reflections', '.', '',
2333	'GSAS Pawley files (.RFL)\|.RFL',wx.OPEN)
2334	if self.dirname:
2335	dlg.SetDirectory(self.dirname)
2336	try:
2337	if dlg.ShowModal() == wx.ID_OK:
2338	PawleyFile = dlg.GetPath()
2339	self.dirname = dlg.GetDirectory()
2340	choice = data['Histograms'].keys()
2341	dlg2 = wx.SingleChoiceDialog(self,'Select','Powder histogram',choice)
2342	if dlg2.ShowModal() == wx.ID_OK:
2343	histogram = choice[dlg2.GetSelection()]
2344	Id = G2gd.GetPatternTreeItemId(self, self.root, histogram)
2345	Iparms = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,Id, 'Instrument Parameters'))
2346	dlg2.Destroy()
2347
2348	PawleyPeaks = G2IO.GetPawleyPeaks(PawleyFile)
2349	data['Pawley ref'] = PawleyPeaks
2350	FillPawleyReflectionsGrid()
2351	finally:
2352	dlg.Destroy()
2353
2354	def OnPageChanged(event):
2355	page = event.GetSelection()
2356	text = self.dataDisplay.GetPageText(page)
2357	if text == 'Atoms':
2358	self.dataFrame.SetMenuBar(self.dataFrame.AtomsMenu)
2359	self.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
2360	self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD)
2361	self.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
2362	self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT)
2363	self.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
2364	self.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
2365	self.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
2366	self.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
2367	FillAtomsGrid()
2368	elif text == 'General':
2369	UpdateGeneral()
2370	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2371	elif text == 'Data':
2372	self.dataFrame.SetMenuBar(self.dataFrame.DataMenu)
2373	self.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD)
2374	self.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD)
2375	self.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE)
2376	UpdateDData()
2377	elif text == 'Draw Options':
2378	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2379	UpdateDrawOptions()
2380	G2plt.PlotStructure(self,data)
2381	elif text == 'Draw Atoms':
2382	self.dataFrame.SetMenuBar(self.dataFrame.DrawAtomsMenu)
2383	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE)
2384	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL)
2385	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR)
2386	self.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR)
2387	self.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT)
2388	self.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV)
2389	self.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM)
2390	self.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD)
2391	self.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL)
2392	self.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE)
2393	UpdateDrawAtoms()
2394	G2plt.PlotStructure(self,data)
2395	elif text == 'Pawley reflections':
2396	self.dataFrame.SetMenuBar(self.dataFrame.PawleyMenu)
2397	self.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD)
2398	self.dataFrame.Bind(wx.EVT_MENU, OnPawleyImport, id=G2gd.wxID_PAWLEYIMPORT)
2399	FillPawleyReflectionsGrid()
2400	else:
2401	self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu)
2402	event.Skip()
2403
2404	General = wx.Window(self.dataDisplay)
2405	self.dataDisplay.AddPage(General,'General')
2406	SetupGeneral()
2407	GeneralData = data['General']
2408	UpdateGeneral()
2409
2410	if GeneralData['Type'] == 'Pawley':
2411	DData = wx.ScrolledWindow(self.dataDisplay)
2412	self.dataDisplay.AddPage(DData,'Data')
2413	PawleyRefl = G2gd.GSGrid(self.dataDisplay)
2414	self.dataDisplay.AddPage(PawleyRefl,'Pawley reflections')
2415	else:
2416	DData = wx.ScrolledWindow(self.dataDisplay)
2417	self.dataDisplay.AddPage(DData,'Data')
2418	Atoms = G2gd.GSGrid(self.dataDisplay)
2419	self.dataDisplay.AddPage(Atoms,'Atoms')
2420	drawOptions = wx.Window(self.dataDisplay)
2421	self.dataDisplay.AddPage(drawOptions,'Draw Options')
2422	drawAtoms = G2gd.GSGrid(self.dataDisplay)
2423	self.dataDisplay.AddPage(drawAtoms,'Draw Atoms')
2424
2425	self.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
2426	self.dataDisplay.SetSelection(oldPage)
2427
2428

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