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source: trunk/GSASIIphsGUI.py @ 758

Last change on this file since 758 was 758, checked in by vondreele, 11 years ago
fix in sph. harm. for hex/rhom/trig fix for view dir in plots remove a few extra Draw() in structure plotting
Property svn:keywords set to `Date Author Revision URL Id`
File size: 213.4 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-09-16 08:16:27 +0000 (Sun, 16 Sep 2012) $
5	# $Author: vondreele $
6	# $Revision: 758 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 758 2012-09-16 08:16:27Z vondreele $
9	########### SVN repository information ###################
10	import wx
11	import wx.grid as wg
12	import matplotlib as mpl
13	import math
14	import copy
15	import time
16	import sys
17	import random as ran
18	import cPickle
19	import GSASIIpath
20	GSASIIpath.SetVersionNumber("$Revision: 758 $")
21	import GSASIIlattice as G2lat
22	import GSASIIspc as G2spc
23	import GSASIIElem as G2elem
24	import GSASIIElemGUI as G2elemGUI
25	import GSASIIplot as G2plt
26	import GSASIIgrid as G2gd
27	import GSASIIIO as G2IO
28	import GSASIIstruct as G2str
29	import GSASIImath as G2mth
30	import GSASIIpwd as G2pwd
31	import numpy as np
32	import numpy.linalg as nl
33	import numpy.ma as ma
34
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	WHITE = wx.Colour(255,255,255)
37	BLACK = wx.Colour(0,0,0)
38	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,
39	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
40	# trig functions in degrees
41	sind = lambda x: np.sin(x*np.pi/180.)
42	tand = lambda x: np.tan(x*np.pi/180.)
43	cosd = lambda x: np.cos(x*np.pi/180.)
44	asind = lambda x: 180.*np.arcsin(x)/np.pi
45	acosd = lambda x: 180.*np.arccos(x)/np.pi
46
47	class SymOpDialog(wx.Dialog):
48	def __init__(self,parent,SGData,New=True,ForceUnit=False):
49	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
50	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
51	panel = wx.Panel(self)
52	self.SGData = SGData
53	self.New = New
54	self.Force = ForceUnit
55	self.OpSelected = [0,0,0,[0,0,0],False,False]
56	mainSizer = wx.BoxSizer(wx.VERTICAL)
57	if ForceUnit:
58	choice = ['No','Yes']
59	self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice)
60	self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
61	mainSizer.Add(self.force,0,wx.ALIGN_CENTER_VERTICAL)
62	mainSizer.Add((5,5),0)
63	if SGData['SGInv']:
64	choice = ['No','Yes']
65	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
66	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
67	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
68	mainSizer.Add((5,5),0)
69	if SGData['SGLatt'] != 'P':
70	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
71	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
72	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
73	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
74	mainSizer.Add((5,5),0)
75	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
76	Ncol = 2
77	else:
78	Ncol = 3
79	OpList = []
80	for M,T in SGData['SGOps']:
81	OpList.append(G2spc.MT2text(M,T))
82	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
83	majorDimension=Ncol)
84	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
85	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
86	mainSizer.Add((5,5),0)
87	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
88	mainSizer.Add((5,5),0)
89	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
90	cellSizer.Add((5,0),0)
91	cellName = ['X','Y','Z']
92	self.cell = []
93	for i in range(3):
94	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
95	self.cell[-1].SetRange(-3,3)
96	self.cell[-1].SetValue(0)
97	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
98	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
99	mainSizer.Add(cellSizer,0,)
100	if self.New:
101	choice = ['No','Yes']
102	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
103	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
104	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
105	mainSizer.Add((5,5),0)
106
107	OkBtn = wx.Button(panel,-1,"Ok")
108	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
109	cancelBtn = wx.Button(panel,-1,"Cancel")
110	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
111	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
112	btnSizer.Add((20,20),1)
113	btnSizer.Add(OkBtn)
114	btnSizer.Add((20,20),1)
115	btnSizer.Add(cancelBtn)
116	btnSizer.Add((20,20),1)
117
118	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
119	panel.SetSizer(mainSizer)
120	panel.Fit()
121	self.Fit()
122
123	def OnOpSelect(self,event):
124	if self.SGData['SGInv']:
125	self.OpSelected[0] = self.inv.GetSelection()
126	if self.SGData['SGLatt'] != 'P':
127	self.OpSelected[1] = self.latt.GetSelection()
128	self.OpSelected[2] = self.oprs.GetSelection()
129	for i in range(3):
130	self.OpSelected[3][i] = float(self.cell[i].GetValue())
131	if self.New:
132	self.OpSelected[4] = self.new.GetSelection()
133	if self.Force:
134	self.OpSelected[5] = self.force.GetSelection()
135
136	def GetSelection(self):
137	return self.OpSelected
138
139	def OnOk(self,event):
140	parent = self.GetParent()
141	parent.Raise()
142	self.EndModal(wx.ID_OK)
143
144	def OnCancel(self,event):
145	parent = self.GetParent()
146	parent.Raise()
147	self.EndModal(wx.ID_CANCEL)
148
149	class DisAglDialog(wx.Dialog):
150
151	def __default__(self,data,default):
152	if data:
153	self.data = data
154	else:
155	self.data = {}
156	self.data['Name'] = default['Name']
157	self.data['Factors'] = [0.85,0.85]
158	self.data['AtomTypes'] = default['AtomTypes']
159	self.data['BondRadii'] = default['BondRadii']
160	self.data['AngleRadii'] = default['AngleRadii']
161
162	def __init__(self,parent,data,default):
163	wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls',
164	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
165	self.default = default
166	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
167	self.__default__(data,self.default)
168	self.Draw(self.data)
169
170	def Draw(self,data):
171	self.panel.Destroy()
172	self.panel = wx.Panel(self)
173	mainSizer = wx.BoxSizer(wx.VERTICAL)
174	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
175	0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
176	mainSizer.Add((10,10),1)
177
178	radiiSizer = wx.FlexGridSizer(2,3,5,5)
179	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL)
180	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
181	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
182	self.objList = {}
183	for id,item in enumerate(self.data['AtomTypes']):
184	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL)
185	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
186	self.objList[bRadii.GetId()] = ['BondRadii',id]
187	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
188	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
189	radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL)
190	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
191	self.objList[aRadii.GetId()] = ['AngleRadii',id]
192	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
193	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
194	radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL)
195	mainSizer.Add(radiiSizer,0,wx.EXPAND)
196	factorSizer = wx.FlexGridSizer(2,2,5,5)
197	Names = ['Bond','Angle']
198	for i,name in enumerate(Names):
199	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL)
200	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
201	self.objList[bondFact.GetId()] = ['Factors',i]
202	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
203	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
204	factorSizer.Add(bondFact)
205	mainSizer.Add(factorSizer,0,wx.EXPAND)
206
207	OkBtn = wx.Button(self.panel,-1,"Ok")
208	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
209	ResetBtn = wx.Button(self.panel,-1,'Reset')
210	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
211	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
212	btnSizer.Add((20,20),1)
213	btnSizer.Add(OkBtn)
214	btnSizer.Add(ResetBtn)
215	btnSizer.Add((20,20),1)
216	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
217	self.panel.SetSizer(mainSizer)
218	self.panel.Fit()
219	self.Fit()
220
221	def OnRadiiVal(self,event):
222	Obj = event.GetEventObject()
223	item = self.objList[Obj.GetId()]
224	try:
225	self.data[item[0]][item[1]] = float(Obj.GetValue())
226	except ValueError:
227	pass
228	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
229
230	def GetData(self):
231	return self.data
232
233	def OnOk(self,event):
234	parent = self.GetParent()
235	parent.Raise()
236	self.EndModal(wx.ID_OK)
237
238	def OnReset(self,event):
239	data = {}
240	self.__default__(data,self.default)
241	self.Draw(self.data)
242
243	class SingleFloatDialog(wx.Dialog):
244
245	def __init__(self,parent,title,prompt,value,limits=[0.,1.]):
246	wx.Dialog.__init__(self,parent,-1,title,
247	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
248	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
249	self.limits = limits
250	self.value = value
251	self.prompt = prompt
252	self.Draw()
253
254	def Draw(self):
255
256	def OnValItem(event):
257	try:
258	val = float(valItem.GetValue())
259	if val < self.limits[0] or val > self.limits[1]:
260	raise ValueError
261	except ValueError:
262	val = self.value
263	self.value = val
264	valItem.SetValue('%.5g'%(self.value))
265
266	self.panel.Destroy()
267	self.panel = wx.Panel(self)
268	mainSizer = wx.BoxSizer(wx.VERTICAL)
269	mainSizer.Add(wx.StaticText(self.panel,-1,self.prompt),0,wx.ALIGN_CENTER)
270	valItem = wx.TextCtrl(self.panel,-1,value='%.5g'%(self.value),style=wx.TE_PROCESS_ENTER)
271	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
272	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
273	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
274	OkBtn = wx.Button(self.panel,-1,"Ok")
275	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
276	CancelBtn = wx.Button(self.panel,-1,'Cancel')
277	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
278	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
279	btnSizer.Add((20,20),1)
280	btnSizer.Add(OkBtn)
281	btnSizer.Add(CancelBtn)
282	btnSizer.Add((20,20),1)
283	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
284	self.panel.SetSizer(mainSizer)
285	self.panel.Fit()
286	self.Fit()
287
288	def GetValue(self):
289	return self.value
290
291	def OnOk(self,event):
292	parent = self.GetParent()
293	parent.Raise()
294	self.EndModal(wx.ID_OK)
295
296	def OnCancel(self,event):
297	parent = self.GetParent()
298	parent.Raise()
299	self.EndModal(wx.ID_CANCEL)
300
301	class GridFractionEditor(wg.PyGridCellEditor):
302	def __init__(self,grid):
303	wg.PyGridCellEditor.__init__(self)
304
305	def Create(self, parent, id, evtHandler):
306	self._tc = wx.TextCtrl(parent, id, "")
307	self._tc.SetInsertionPoint(0)
308	self.SetControl(self._tc)
309
310	if evtHandler:
311	self._tc.PushEventHandler(evtHandler)
312
313	self._tc.Bind(wx.EVT_CHAR, self.OnChar)
314
315	def SetSize(self, rect):
316	self._tc.SetDimensions(rect.x, rect.y, rect.width+2, rect.height+2,
317	wx.SIZE_ALLOW_MINUS_ONE)
318
319	def BeginEdit(self, row, col, grid):
320	self.startValue = grid.GetTable().GetValue(row, col)
321	self._tc.SetValue(str(self.startValue))
322	self._tc.SetInsertionPointEnd()
323	self._tc.SetFocus()
324	self._tc.SetSelection(0, self._tc.GetLastPosition())
325
326	def EndEdit(self, row, col, grid):
327	changed = False
328
329	val = self._tc.GetValue()
330
331	if val != self.startValue:
332	changed = True
333	if '/' in val and '.' not in val:
334	val += '.'
335	try:
336	val = float(eval(val))
337	except (SyntaxError,NameError):
338	val = self.startValue
339	grid.GetTable().SetValue(row, col, val) # update the table
340
341	self.startValue = ''
342	self._tc.SetValue('')
343	return changed
344
345	def Reset(self):
346	self._tc.SetValue(self.startValue)
347	self._tc.SetInsertionPointEnd()
348
349	def Clone(self):
350	return GridFractionEditor(grid)
351
352	def StartingKey(self, evt):
353	self.OnChar(evt)
354	if evt.GetSkipped():
355	self._tc.EmulateKeyPress(evt)
356
357	def OnChar(self, evt):
358	key = evt.GetKeyCode()
359	if key > 255:
360	evt.Skip()
361	return
362	char = chr(key)
363	if char in '.+-/0123456789':
364	self._tc.WriteText(char)
365	else:
366	evt.Skip()
367
368	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
369	indx = []
370	for i,atom in enumerate(atomData):
371	if Draw and atom[-3] in IDs:
372	indx.append(i)
373	elif atom[-1] in IDs:
374	indx.append(i)
375	return indx
376
377	def UpdatePhaseData(G2frame,Item,data,oldPage):
378
379	Atoms = []
380	if G2frame.dataDisplay:
381	G2frame.dataDisplay.Destroy()
382	PhaseName = G2frame.PatternTree.GetItemText(Item)
383	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
384	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
385	G2frame.dataFrame.CreateStatusBar()
386	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
387
388	def SetupGeneral():
389	generalData = data['General']
390	atomData = data['Atoms']
391	generalData['AtomTypes'] = []
392	generalData['Isotopes'] = {}
393	# various patches
394	if 'Isotope' not in generalData:
395	generalData['Isotope'] = {}
396	if 'Data plot type' not in generalData:
397	generalData['Data plot type'] = 'Mustrain'
398	if 'POhkl' not in generalData:
399	generalData['POhkl'] = [0,0,1]
400	if 'Map' not in generalData:
401	generalData['Map'] = mapDefault
402	if 'Flip' not in generalData:
403	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
404	'k-factor':0.1}
405	if 'doPawley' not in generalData:
406	generalData['doPawley'] = False
407	if 'Pawley dmin' not in generalData:
408	generalData['Pawley dmin'] = 1.0
409	if 'Pawley neg wt' not in generalData:
410	generalData['Pawley neg wt'] = 0.0
411
412	# if 'SH Texture' not in generalData:
413	# generalData['SH Texture'] = data['SH Texture']
414	generalData['NoAtoms'] = {}
415	generalData['BondRadii'] = []
416	generalData['AngleRadii'] = []
417	generalData['vdWRadii'] = []
418	generalData['AtomMass'] = []
419	generalData['Color'] = []
420	generalData['Mydir'] = G2frame.dirname
421	cx,ct,cs,cia = [3,1,7,9]
422	if generalData['Type'] =='macromolecular':
423	cx,ct,cs,cia = [6,4,10,12]
424	generalData['AtomPtrs'] = [cx,ct,cs,cia]
425	for atom in atomData:
426	atom[ct] = atom[ct].lower().capitalize() #force to standard form
427	if generalData['AtomTypes'].count(atom[ct]):
428	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
429	elif atom[ct] != 'UNK':
430	Info = G2elem.GetAtomInfo(atom[ct])
431	generalData['AtomTypes'].append(atom[ct])
432	generalData['Z'] = Info['Z']
433	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
434	generalData['BondRadii'].append(Info['Drad'])
435	generalData['AngleRadii'].append(Info['Arad'])
436	generalData['vdWRadii'].append(Info['Vdrad'])
437	if atom[ct] in generalData['Isotope']:
438	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
439	else:
440	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
441	generalData['AtomMass'].append(Info['Mass'])
442	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
443	generalData['Color'].append(Info['Color'])
444	F000X = 0.
445	F000N = 0.
446	for i,elem in enumerate(generalData['AtomTypes']):
447	F000X += generalData['NoAtoms'][elem]*generalData['Z']
448	isotope = generalData['Isotope'][elem]
449	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
450	generalData['F000X'] = F000X
451	generalData['F000N'] = F000N
452
453
454	################################################################################
455	##### General phase routines
456	################################################################################
457
458	def UpdateGeneral():
459
460	''' default dictionary structure for phase data: (taken from GSASII.py)
461	'General':{
462	'Name':PhaseName
463	'Type':'nuclear'
464	'SGData':SGData
465	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
466	'AtomPtrs':[]
467	'Histogram list':['',]
468	'Pawley dmin':1.0,
469	'Pawley neg wt':0.0}
470	'Atoms':[]
471	'Drawing':{}
472	'''
473
474	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
475	SetupGeneral()
476	generalData = data['General']
477	Map = generalData['Map']
478	Flip = generalData['Flip']
479	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
480
481	def NameSizer():
482
483	def OnPhaseName(event):
484	oldName = generalData['Name']
485	generalData['Name'] = NameTxt.GetValue()
486	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
487	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
488	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
489	#Hmm, need to change phase name key in Reflection Lists for each histogram
490
491	def OnPhaseType(event):
492	if not generalData['AtomTypes']: #can change only if no atoms!
493	generalData['Type'] = TypeTxt.GetValue()
494	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
495	wx.CallAfter(UpdateGeneral)
496	else:
497	TypeTxt.SetValue(generalData['Type'])
498
499	def OnSpaceGroup(event):
500	SpcGp = SGTxt.GetValue()
501	SGErr,SGData = G2spc.SpcGroup(SpcGp)
502	if SGErr:
503	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
504	SGTxt.SetValue(generalData['SGData']['SpGrp'])
505	msg = 'Space Group Error'
506	Style = wx.ICON_EXCLAMATION
507	else:
508	text = G2spc.SGPrint(SGData)
509	generalData['SGData'] = SGData
510	msg = 'Space Group Information'
511	Style = wx.ICON_INFORMATION
512	Text = ''
513	for line in text:
514	Text += line+'\n'
515	wx.MessageBox(Text,caption=msg,style=Style)
516	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
517	wx.CallAfter(UpdateGeneral)
518
519	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
520	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
521	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
522	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
523	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
524	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
525	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
526	if len(data['Atoms']):
527	choices = phaseTypes[:-1]
528	else:
529	choices = phaseTypes
530	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
531	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
532	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
533	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
534	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
535	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
536	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
537	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
538	return nameSizer
539
540	def CellSizer():
541
542	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
543	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
544	[['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])],
545	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
546	[True,True,True,False],[0,1,2,0])],
547	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
548	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
549	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
550	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
551	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
552	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
553	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
554	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
555	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
556
557	def OnCellRef(event):
558	generalData['Cell'][0] = cellRef.GetValue()
559
560	def OnCellChange(event):
561	SGData = generalData['SGData']
562	laue = SGData['SGLaue']
563	if laue == '2/m':
564	laue += SGData['SGUniq']
565	cell = generalData['Cell']
566	Obj = event.GetEventObject()
567	ObjId = cellList.index(Obj.GetId())
568	try:
569	value = max(1.0,float(Obj.GetValue()))
570	except ValueError:
571	if ObjId < 3: #bad cell edge - reset
572	value = controls[6+ObjId]
573	else: #bad angle
574	value = 90.
575	if laue in ['m3','m3m']:
576	cell[1] = cell[2] = cell[3] = value
577	cell[4] = cell[5] = cell[6] = 90.0
578	Obj.SetValue("%.5f"%(cell[1]))
579	elif laue in ['3R','3mR']:
580	if ObjId == 0:
581	cell[1] = cell[2] = cell[3] = value
582	Obj.SetValue("%.5f"%(cell[1]))
583	else:
584	cell[4] = cell[5] = cell[6] = value
585	Obj.SetValue("%.5f"%(cell[4]))
586	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
587	cell[4] = cell[5] = 90.
588	cell[6] = 120.
589	if laue in ['4/m','4/mmm']:
590	cell[6] = 90.
591	if ObjId == 0:
592	cell[1] = cell[2] = value
593	Obj.SetValue("%.5f"%(cell[1]))
594	else:
595	cell[3] = value
596	Obj.SetValue("%.5f"%(cell[3]))
597	elif laue in ['mmm']:
598	cell[ObjId+1] = value
599	cell[4] = cell[5] = cell[6] = 90.
600	Obj.SetValue("%.5f"%(cell[ObjId+1]))
601	elif laue in ['2/m'+'a']:
602	cell[5] = cell[6] = 90.
603	if ObjId != 3:
604	cell[ObjId+1] = value
605	Obj.SetValue("%.5f"%(cell[ObjId+1]))
606	else:
607	cell[4] = value
608	Obj.SetValue("%.3f"%(cell[4]))
609	elif laue in ['2/m'+'b']:
610	cell[4] = cell[6] = 90.
611	if ObjId != 3:
612	cell[ObjId+1] = value
613	Obj.SetValue("%.5f"%(cell[ObjId+1]))
614	else:
615	cell[5] = value
616	Obj.SetValue("%.3f"%(cell[5]))
617	elif laue in ['2/m'+'c']:
618	cell[5] = cell[6] = 90.
619	if ObjId != 3:
620	cell[ObjId+1] = value
621	Obj.SetValue("%.5f"%(cell[ObjId+1]))
622	else:
623	cell[6] = value
624	Obj.SetValue("%.3f"%(cell[6]))
625	else:
626	cell[ObjId+1] = value
627	if ObjId < 3:
628	Obj.SetValue("%.5f"%(cell[1+ObjId]))
629	else:
630	Obj.SetValue("%.3f"%(cell[1+ObjId]))
631	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
632	volVal.SetValue("%.3f"%(cell[7]))
633	density,mattCoeff = G2mth.getDensity(generalData)
634	if denSizer:
635	denSizer[1].SetValue('%.3f'%(density))
636	if denSizer[2]:
637	denSizer[2].SetValue('%.3f'%(mattCoeff))
638	generalData['Cell'] = cell
639
640	cell = generalData['Cell']
641	laue = generalData['SGData']['SGLaue']
642	if laue == '2/m':
643	laue += generalData['SGData']['SGUniq']
644	for cellGUI in cellGUIlist:
645	if laue in cellGUI[0]:
646	useGUI = cellGUI
647	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
648	if PWDR:
649	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
650	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
651	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
652	cellRef.SetValue(cell[0])
653	cellList = []
654	for txt,fmt,ifEdit,Id in useGUI[2]:
655	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
656	if ifEdit: #a,b,c,etc.
657	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
658	style=wx.TE_PROCESS_ENTER)
659	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
660	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
661	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
662	cellList.append(cellVal.GetId())
663	else: #volume
664	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
665	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
666	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
667	return cellSizer
668
669	def ElemSizer():
670
671	def OnIsotope(event):
672	Obj = event.GetEventObject()
673	item = Indx[Obj.GetId()]
674	isotope = Obj.GetValue()
675	generalData['Isotope'][item] = isotope
676	indx = generalData['AtomTypes'].index(item)
677	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
678	density,mattCoeff = G2mth.getDensity(generalData)
679	denSizer[1].SetValue('%.3f'%(density))
680	if denSizer[2]:
681	denSizer[2].SetValue('%.3f'%(mattCoeff))
682
683	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
684	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
685	for elem in generalData['AtomTypes']:
686	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
687	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
688	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
689	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
690	for elem in generalData['AtomTypes']:
691	choices = generalData['Isotopes'][elem].keys()
692	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
693	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
694	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
695	Indx[isoSel.GetId()] = elem
696	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
697	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
698	for elem in generalData['AtomTypes']:
699	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
700	style=wx.TE_READONLY)
701	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
702	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
703	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
704	for wt in generalData['AtomMass']:
705	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
706	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
707	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
708	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
709	for rad in generalData['BondRadii']:
710	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
711	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
712	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
713	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
714	for rad in generalData['AngleRadii']:
715	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
716	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
717	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
718	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
719	for rad in generalData['vdWRadii']:
720	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
721	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
722	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
723	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
724	for R,G,B in generalData['Color']:
725	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
726	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
727	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
728	return elemSizer
729
730	def DenSizer():
731
732	mass = G2mth.getMass(generalData)
733	density,mattCoeff = G2mth.getDensity(generalData)
734	denSizer = wx.BoxSizer(wx.HORIZONTAL)
735	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
736	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
737	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
738	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
739	mattTxt = None
740	if generalData['Type'] == 'macromolecular' and mass > 0.0:
741	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
742	0,wx.ALIGN_CENTER_VERTICAL)
743	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
744	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
745	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
746	return denSizer,denTxt,mattTxt
747
748	def PawleySizer():
749
750	def OnPawleyRef(event):
751	generalData['doPawley'] = pawlRef.GetValue()
752
753	def OnPawleyVal(event):
754	try:
755	dmin = float(pawlVal.GetValue())
756	if 0.25 <= dmin <= 20.:
757	generalData['Pawley dmin'] = dmin
758	except ValueError:
759	pass
760	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
761
762	def OnPawleyNegWt(event):
763	try:
764	wt = float(pawlNegWt.GetValue())
765	if 0. <= wt <= 1.:
766	generalData['Pawley neg wt'] = wt
767	except ValueError:
768	pass
769	pawlNegWt.SetValue("%.3g"%(generalData['Pawley neg wt'])) #reset in case of error
770
771	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
772	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
773	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
774	pawlRef.SetValue(generalData['doPawley'])
775	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
776	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
777	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
778	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
779	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
780	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
781	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
782	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
783	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.3g'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
784	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
785	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
786	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
787	return pawleySizer
788
789	def MapSizer():
790
791	def OnMapType(event):
792	Map['MapType'] = mapType.GetValue()
793
794	def OnRefList(event):
795	Map['RefList'] = refList.GetValue()
796
797	def OnResVal(event):
798	try:
799	res = float(mapRes.GetValue())
800	if 0.25 <= res <= 20.:
801	Map['Resolution'] = res
802	except ValueError:
803	pass
804	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
805
806	def OnCutOff(event):
807	try:
808	res = float(cutOff.GetValue())
809	if 10.0 <= res <= 100.:
810	Map['cutOff'] = res
811	except ValueError:
812	pass
813	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
814
815	#patch
816	if 'cutOff' not in Map:
817	Map['cutOff'] = 100.0
818	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
819	refList = data['Histograms'].keys()
820	if not generalData['AtomTypes']:
821	mapTypes = ['Patterson',]
822	Map['MapType'] = 'Patterson'
823	mapSizer = wx.BoxSizer(wx.VERTICAL)
824	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
825	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
826	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
827	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
828	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
829	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
830	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
831	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
832	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
833	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
834	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
835	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
836	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
837	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
838	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
839	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
840	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
841	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
842	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
843	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
844	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
845	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
846	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
847	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
848	return mapSizer
849
850	def FlipSizer():
851
852	def OnRefList(event):
853	Flip['RefList'] = refList.GetValue()
854
855	def OnNormElem(event):
856	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
857	if PE.ShowModal() == wx.ID_OK:
858	Flip['Norm element'] = PE.Elem.strip()
859	normElem.SetLabel(Flip['Norm element'])
860	PE.Destroy()
861
862	def OnResVal(event):
863	try:
864	res = float(flipRes.GetValue())
865	if 0.25 <= res <= 20.:
866	Flip['Resolution'] = res
867	except ValueError:
868	pass
869	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
870
871	def OnkFactor(event):
872	try:
873	res = float(kFactor.GetValue())
874	if 0.1 <= res <= 1.2:
875	Flip['k-factor'] = res
876	except ValueError:
877	pass
878	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
879
880	refList = data['Histograms'].keys()
881	flipSizer = wx.BoxSizer(wx.VERTICAL)
882	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
883	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
884	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
885	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
886	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
887	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
888	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
889	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
890	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
891	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
892	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
893	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
894	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
895	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
896	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
897	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
898	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
899	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
900	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
901	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
902	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
903	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
904	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
905	return flipSizer
906
907	General.DestroyChildren()
908	dataDisplay = wx.Panel(General)
909	mainSizer = wx.BoxSizer(wx.VERTICAL)
910	mainSizer.Add((5,5),0)
911	mainSizer.Add(NameSizer(),0)
912	mainSizer.Add((5,5),0)
913	mainSizer.Add(CellSizer(),0)
914	mainSizer.Add((5,5),0)
915
916	Indx = {}
917	denSizer = None
918	if len(generalData['AtomTypes']):
919	denSizer = DenSizer()
920	mainSizer.Add(denSizer[0])
921	mainSizer.Add((5,5),0)
922	mainSizer.Add(ElemSizer())
923
924	mainSizer.Add((5,5),0)
925	mainSizer.Add(PawleySizer())
926
927	mainSizer.Add((5,5),0)
928	mainSizer.Add(MapSizer())
929
930	mainSizer.Add((5,5),0)
931	mainSizer.Add(FlipSizer())
932
933	dataDisplay.SetSizer(mainSizer)
934	Size = mainSizer.Fit(G2frame.dataFrame)
935	Size[1] += 35 #compensate for status bar
936	dataDisplay.SetSize(Size)
937	G2frame.dataFrame.SetStatusText('')
938	G2frame.dataFrame.setSizePosLeft(Size)
939
940	################################################################################
941	##### Atom routines
942	################################################################################
943
944	def FillAtomsGrid():
945
946	G2frame.dataFrame.setSizePosLeft([700,300])
947	generalData = data['General']
948	atomData = data['Atoms']
949	DData = data['Drawing']
950	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
951	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATOMVIEWINSERT]
952	if atomData:
953	for item in Items:
954	G2frame.dataFrame.AtomsMenu.Enable(item,True)
955	else:
956	for item in Items:
957	G2frame.dataFrame.AtomsMenu.Enable(item,False)
958	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD]
959	if data['Drawing']['showABC']:
960	for item in Items:
961	G2frame.dataFrame.AtomsMenu.Enable(item,True)
962	else:
963	for item in Items:
964	G2frame.dataFrame.AtomsMenu.Enable(item,False)
965
966	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
967	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
968	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
969	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
970	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
971	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
972	if generalData['Type'] == 'magnetic':
973	colLabels += ['Mx','My','Mz']
974	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
975	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
976	elif generalData['Type'] == 'macromolecular':
977	colLabels = ['res no','residue','chain'] + colLabels
978	Types = [wg.GRID_VALUE_STRING,
979	wg.GRID_VALUE_CHOICE+AAchoice,
980	wg.GRID_VALUE_STRING] + Types
981	elif generalData['Type'] == 'modulated':
982	Types += []
983	colLabels += []
984
985	def RefreshAtomGrid(event):
986
987	r,c = event.GetRow(),event.GetCol()
988	if r < 0 and c < 0:
989	for row in range(Atoms.GetNumberRows()):
990	Atoms.SelectRow(row,True)
991	if r < 0: #double click on col label! Change all atoms!
992	sel = -1
993	noSkip = True
994	if Atoms.GetColLabelValue(c) == 'refine':
995	Type = generalData['Type']
996	if Type in ['nuclear','macromolecular']:
997	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
998	elif Type in ['magnetic',]:
999	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1000	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1001	if dlg.ShowModal() == wx.ID_OK:
1002	sel = dlg.GetSelections()
1003	parms = ''
1004	for x in sel:
1005	parms += choice[x][0]
1006	dlg.Destroy()
1007	elif Atoms.GetColLabelValue(c) == 'I/A':
1008	choice = ['Isotropic','Anisotropic']
1009	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
1010	if dlg.ShowModal() == wx.ID_OK:
1011	sel = dlg.GetSelection()
1012	parms = choice[sel][0]
1013	dlg.Destroy()
1014	elif Atoms.GetColLabelValue(c) == 'Type':
1015	choice = generalData['AtomTypes']
1016	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
1017	if dlg.ShowModal() == wx.ID_OK:
1018	sel = dlg.GetSelection()
1019	parms = choice[sel]
1020	noSkip = False
1021	Atoms.ClearSelection()
1022	for row in range(Atoms.GetNumberRows()):
1023	if parms == atomData[row][c]:
1024	Atoms.SelectRow(row,True)
1025	dlg.Destroy()
1026	SetupGeneral()
1027	elif Atoms.GetColLabelValue(c) == 'residue':
1028	choice = []
1029	for r in range(Atoms.GetNumberRows()):
1030	if str(atomData[r][c]) not in choice:
1031	choice.append(str(atomData[r][c]))
1032	choice.sort()
1033	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
1034	if dlg.ShowModal() == wx.ID_OK:
1035	sel = dlg.GetSelection()
1036	parms = choice[sel]
1037	noSkip = False
1038	Atoms.ClearSelection()
1039	for row in range(Atoms.GetNumberRows()):
1040	if parms == atomData[row][c]:
1041	Atoms.SelectRow(row,True)
1042	dlg.Destroy()
1043	elif Atoms.GetColLabelValue(c) == 'res no':
1044	choice = []
1045	for r in range(Atoms.GetNumberRows()):
1046	if str(atomData[r][c]) not in choice:
1047	choice.append(str(atomData[r][c]))
1048	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
1049	if dlg.ShowModal() == wx.ID_OK:
1050	sel = dlg.GetSelection()
1051	parms = choice[sel]
1052	noSkip = False
1053	Atoms.ClearSelection()
1054	for row in range(Atoms.GetNumberRows()):
1055	if int(parms) == atomData[row][c]:
1056	Atoms.SelectRow(row,True)
1057	dlg.Destroy()
1058	elif Atoms.GetColLabelValue(c) == 'chain':
1059	choice = []
1060	for r in range(Atoms.GetNumberRows()):
1061	if atomData[r][c] not in choice:
1062	choice.append(atomData[r][c])
1063	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
1064	if dlg.ShowModal() == wx.ID_OK:
1065	sel = dlg.GetSelection()
1066	parms = choice[sel]
1067	noSkip = False
1068	Atoms.ClearSelection()
1069	for row in range(Atoms.GetNumberRows()):
1070	if parms == atomData[row][c]:
1071	Atoms.SelectRow(row,True)
1072	dlg.Destroy()
1073	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
1074	pass #& then change all 'I' atoms
1075	if sel >= 0 and noSkip:
1076	ui = colLabels.index('U11')
1077	us = colLabels.index('Uiso')
1078	ss = colLabels.index('site sym')
1079	for r in range(Atoms.GetNumberRows()):
1080	ID = atomData[r][-1]
1081	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
1082	if parms == 'A': #'I' --> 'A'
1083	Uiso = float(Atoms.GetCellValue(r,us))
1084	sytsym = atomData[r][ss]
1085	CSI = G2spc.GetCSuinel(sytsym)
1086	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
1087	atomData[r][us] = 0.0
1088	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
1089	for i in range(6):
1090	ci = ui+i
1091	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1092	if CSI[2][i]:
1093	Atoms.SetCellStyle(r,ci,WHITE,False)
1094	else: #'A' --> 'I'
1095	Uij = atomData[r][ui:ui+6]
1096	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
1097	atomData[r][us] = Uiso
1098	Atoms.SetCellStyle(r,us,WHITE,False)
1099	for i in range(6):
1100	ci = ui+i
1101	atomData[r][ci] = 0.0
1102	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1103	atomData[r][c] = parms
1104	if 'Atoms' in data['Drawing']:
1105	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1106	FillAtomsGrid()
1107
1108	def ChangeAtomCell(event):
1109
1110	def chkUij(Uij,CSI): #needs to do something!!!
1111	return Uij
1112
1113	r,c = event.GetRow(),event.GetCol()
1114	if r >= 0 and c >= 0:
1115	ID = atomData[r][-1]
1116	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1117	ci = colLabels.index('x')
1118	XYZ = atomData[r][ci:ci+3]
1119	if None in XYZ:
1120	XYZ = [0,0,0]
1121	SScol = colLabels.index('site sym')
1122	Mulcol = colLabels.index('mult')
1123	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1124	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1125	atomData[r][SScol] = Sytsym
1126	atomData[r][Mulcol] = Mult
1127	if atomData[r][colLabels.index('I/A')] == 'A':
1128	ui = colLabels.index('U11')
1129	CSI = G2spc.GetCSuinel(Sytsym)
1130	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1131	for i in range(6):
1132	ci = i+ui
1133	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1134	if CSI[2][i]:
1135	Atoms.SetCellStyle(r,ci,WHITE,False)
1136	SetupGeneral()
1137	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1138	if atomData[r][c] == 'I':
1139	Uij = atomData[r][c+2:c+8]
1140	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1141	Atoms.SetCellStyle(r,c+1,WHITE,False)
1142	Atoms.SetCellTextColour(r,c+1,BLACK)
1143	for i in range(6):
1144	ci = i+colLabels.index('U11')
1145	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1146	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1147	atomData[r][ci] = 0.0
1148	else:
1149	value = atomData[r][c+1]
1150	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1151	atomData[r][c+1] = 0.0
1152	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1153	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1154	for i in range(6):
1155	ci = i+colLabels.index('U11')
1156	atomData[r][ci] = value*CSI[3][i]
1157	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1158	Atoms.SetCellTextColour(r,ci,BLACK)
1159	if CSI[2][i]:
1160	Atoms.SetCellStyle(r,ci,WHITE,False)
1161	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1162	value = atomData[r][c]
1163	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1164	iUij = CSI[0][c-colLabels.index('U11')]
1165	for i in range(6):
1166	if iUij == CSI[0][i]:
1167	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1168	if 'Atoms' in data['Drawing']:
1169	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1170	FindBondsDraw()
1171
1172	def AtomTypeSelect(event):
1173	r,c = event.GetRow(),event.GetCol()
1174	if Atoms.GetColLabelValue(c) == 'Type':
1175	PE = G2elemGUI.PickElement(G2frame)
1176	if PE.ShowModal() == wx.ID_OK:
1177	if PE.Elem != 'None':
1178	atomData[r][c] = PE.Elem.strip()
1179	name = atomData[r][c]
1180	if len(name) in [2,4]:
1181	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1182	else:
1183	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1184	PE.Destroy()
1185	SetupGeneral()
1186	FillAtomsGrid()
1187	value = Atoms.GetCellValue(r,c)
1188	atomData[r][c] = value
1189	ID = atomData[r][-1]
1190	if 'Atoms' in data['Drawing']:
1191	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1192	SetupGeneral()
1193	else:
1194	event.Skip()
1195
1196	def RowSelect(event):
1197	r,c = event.GetRow(),event.GetCol()
1198	if r < 0 and c < 0:
1199	if Atoms.IsSelection():
1200	Atoms.ClearSelection()
1201	elif c < 0: #only row clicks
1202	if event.ControlDown():
1203	if r in Atoms.GetSelectedRows():
1204	Atoms.DeselectRow(r)
1205	else:
1206	Atoms.SelectRow(r,True)
1207	elif event.ShiftDown():
1208	for row in range(r+1):
1209	Atoms.SelectRow(row,True)
1210	else:
1211	Atoms.ClearSelection()
1212	Atoms.SelectRow(r,True)
1213
1214	def ChangeSelection(event):
1215	r,c = event.GetRow(),event.GetCol()
1216	if r < 0 and c < 0:
1217	Atoms.ClearSelection()
1218	if c < 0:
1219	if r in Atoms.GetSelectedRows():
1220	Atoms.DeselectRow(r)
1221	else:
1222	Atoms.SelectRow(r,True)
1223	if r < 0:
1224	if c in Atoms.GetSelectedCols():
1225	Atoms.DeselectCol(c)
1226	else:
1227	Atoms.SelectCol(c,True)
1228
1229	SGData = data['General']['SGData']
1230	G2frame.dataFrame.SetStatusText('')
1231	if SGData['SGPolax']:
1232	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1233	table = []
1234	rowLabels = []
1235	for i,atom in enumerate(atomData):
1236	table.append(atom)
1237	rowLabels.append(str(i))
1238	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1239	Atoms.SetTable(atomTable, True)
1240	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1241	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1242	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1243	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1244	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1245	Atoms.SetMargins(0,0)
1246	Atoms.AutoSizeColumns(False)
1247	colType = colLabels.index('Type')
1248	colSS = colLabels.index('site sym')
1249	colX = colLabels.index('x')
1250	colIA = colLabels.index('I/A')
1251	colU11 = colLabels.index('U11')
1252	colUiso = colLabels.index('Uiso')
1253	attr = wx.grid.GridCellAttr()
1254	attr.SetEditor(GridFractionEditor(Atoms))
1255	for c in range(colX,colX+3):
1256	Atoms.SetColAttr(c, attr)
1257	for i in range(colU11-1,colU11+6):
1258	Atoms.SetColSize(i,50)
1259	for row in range(Atoms.GetNumberRows()):
1260	Atoms.SetReadOnly(row,colType,True)
1261	Atoms.SetReadOnly(row,colSS,True) #site sym
1262	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1263	if Atoms.GetCellValue(row,colIA) == 'A':
1264	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1265	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1266	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1267	for i in range(6):
1268	ci = colU11+i
1269	Atoms.SetCellTextColour(row,ci,BLACK)
1270	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1271	if CSI[2][i]:
1272	Atoms.SetCellStyle(row,ci,WHITE,False)
1273	else:
1274	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1275	Atoms.SetCellTextColour(row,colUiso,BLACK)
1276	for i in range(6):
1277	ci = colU11+i
1278	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1279	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1280
1281	def OnAtomAdd(event):
1282	AtomAdd(0,0,0)
1283	FillAtomsGrid()
1284	event.StopPropagation()
1285
1286	def OnAtomViewAdd(event):
1287	try:
1288	drawData = data['Drawing']
1289	x,y,z = drawData['viewPoint'][0]
1290	AtomAdd(x,y,z)
1291	except:
1292	AtomAdd(0,0,0)
1293	FillAtomsGrid()
1294	event.StopPropagation()
1295
1296	def AtomAdd(x,y,z,El='H'):
1297	atomData = data['Atoms']
1298	generalData = data['General']
1299	Ncol = Atoms.GetNumberCols()
1300	atId = ran.randint(0,sys.maxint)
1301	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1302	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1303	if generalData['Type'] == 'macromolecular':
1304	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1305	elif generalData['Type'] == 'nuclear':
1306	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1307	elif generalData['Type'] == 'magnetic':
1308	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1309	SetupGeneral()
1310	if 'Atoms' in data['Drawing']:
1311	DrawAtomAdd(data['Drawing'],atomData[-1])
1312	G2plt.PlotStructure(G2frame,data)
1313
1314	def OnAtomInsert(event):
1315	AtomInsert(0,0,0)
1316	FillAtomsGrid()
1317	event.StopPropagation()
1318
1319	def OnAtomViewInsert(event):
1320	if 'Drawing' in data:
1321	drawData = data['Drawing']
1322	x,y,z = drawData['viewPoint'][0]
1323	AtomAdd(x,y,z)
1324	FillAtomsGrid()
1325	event.StopPropagation()
1326
1327	def AtomInsert(x,y,z):
1328	indx = Atoms.GetSelectedRows()
1329	if indx:
1330	indx = indx[0]
1331	atomData = data['Atoms']
1332	generalData = data['General']
1333	Ncol = Atoms.GetNumberCols()
1334	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1335	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1336	atId = ran.randint(0,sys.maxint)
1337	if generalData['Type'] == 'macromolecular':
1338	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1339	elif generalData['Type'] == 'nuclear':
1340	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1341	elif generalData['Type'] == 'magnetic':
1342	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])
1343	SetupGeneral()
1344
1345	def AtomDelete(event):
1346	indx = Atoms.GetSelectedRows()
1347	IDs = []
1348	if indx:
1349	atomData = data['Atoms']
1350	indx.reverse()
1351	for ind in indx:
1352	atom = atomData[ind]
1353	IDs.append(atom[-1])
1354	del atomData[ind]
1355	if 'Atoms' in data['Drawing']:
1356	DrawAtomsDeleteByIDs(IDs)
1357	wx.CallAfter(FillAtomsGrid)
1358	G2plt.PlotStructure(G2frame,data)
1359	SetupGeneral()
1360	event.StopPropagation()
1361
1362	def AtomRefine(event):
1363	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1364	c = colLabels.index('refine')
1365	indx = Atoms.GetSelectedRows()
1366	if indx:
1367	atomData = data['Atoms']
1368	generalData = data['General']
1369	Type = generalData['Type']
1370	if Type in ['nuclear','macromolecular']:
1371	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1372	elif Type == 'magnetic':
1373	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1374	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1375	if dlg.ShowModal() == wx.ID_OK:
1376	sel = dlg.GetSelections()
1377	parms = ''
1378	for x in sel:
1379	parms += choice[x][0]
1380	for r in indx:
1381	atomData[r][c] = parms
1382	Atoms.ForceRefresh()
1383	dlg.Destroy()
1384
1385	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1386	indx = Atoms.GetSelectedRows()
1387	if indx:
1388	atomData = data['Atoms']
1389	generalData = data['General']
1390	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1391	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1392	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1393	if dlg.ShowModal() == wx.ID_OK:
1394	sel = dlg.GetSelection()
1395	parm = choices[sel]
1396	cid = colLabels.index(parm)
1397	dlg.Destroy()
1398	if parm in ['Type']:
1399	dlg = G2elemGUI.PickElement(G2frame)
1400	if dlg.ShowModal() == wx.ID_OK:
1401	if dlg.Elem not in ['None']:
1402	El = dlg.Elem.strip()
1403	for r in indx:
1404	atomData[r][cid] = El
1405	if len(El) in [2,4]:
1406	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1407	else:
1408	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1409	SetupGeneral()
1410	if 'Atoms' in data['Drawing']:
1411	for r in indx:
1412	ID = atomData[r][-1]
1413	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1414	FillAtomsGrid()
1415	dlg.Destroy()
1416	elif parm in ['Name',]:
1417	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1418	wx.YES_NO \| wx.ICON_QUESTION)
1419	try:
1420	result = dlg.ShowModal()
1421	if result == wx.ID_YES:
1422	for r in indx:
1423	El = atomData[r][cid+1]
1424	if len(El) in [2,4]:
1425	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1426	else:
1427	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1428	FillAtomsGrid()
1429	finally:
1430	dlg.Destroy()
1431
1432	elif parm in ['I/A']:
1433	choices = ['Isotropic','Anisotropic']
1434	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1435	if dlg.ShowModal() == wx.ID_OK:
1436	sel = dlg.GetSelection()
1437	parm = choices[sel][0]
1438	for r in indx:
1439	atomData[r][cid] = parm
1440	FillAtomsGrid()
1441	dlg.Destroy()
1442	elif parm in ['frac','Uiso']:
1443	limits = [0.,1.]
1444	val = 1.0
1445	if parm in ['Uiso']:
1446	limits = [0.,0.25]
1447	val = 0.01
1448	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1449	if dlg.ShowModal() == wx.ID_OK:
1450	parm = dlg.GetValue()
1451	for r in indx:
1452	atomData[r][cid] = parm
1453	SetupGeneral()
1454	FillAtomsGrid()
1455	dlg.Destroy()
1456	elif parm in ['x','y','z']:
1457	limits = [-1.,1.]
1458	val = 0.
1459	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1460	if dlg.ShowModal() == wx.ID_OK:
1461	parm = dlg.GetValue()
1462	for r in indx:
1463	atomData[r][cid] += parm
1464	SetupGeneral()
1465	FillAtomsGrid()
1466	dlg.Destroy()
1467
1468	def AtomTransform(event):
1469	indx = Atoms.GetSelectedRows()
1470	if indx:
1471	generalData = data['General']
1472	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1473	cx = colLabels.index('x')
1474	cuia = colLabels.index('I/A')
1475	cuij = colLabels.index('U11')
1476	css = colLabels.index('site sym')
1477	atomData = data['Atoms']
1478	generalData = data['General']
1479	SGData = generalData['SGData']
1480	dlg = SymOpDialog(G2frame,SGData,True,True)
1481	try:
1482	if dlg.ShowModal() == wx.ID_OK:
1483	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1484	Cell = np.array(Cell)
1485	cent = SGData['SGCen'][Cent]
1486	M,T = SGData['SGOps'][Opr]
1487	for ind in indx:
1488	XYZ = np.array(atomData[ind][cx:cx+3])
1489	XYZ = np.inner(M,XYZ)+T
1490	if Inv:
1491	XYZ = -XYZ
1492	XYZ = XYZ+cent+Cell
1493	if Force:
1494	XYZ = G2spc.MoveToUnitCell(XYZ)
1495	if New:
1496	atom = copy.copy(atomData[ind])
1497	else:
1498	atom = atomData[ind]
1499	atom[cx:cx+3] = XYZ
1500	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1501	if atom[cuia] == 'A':
1502	Uij = atom[cuij:cuij+6]
1503	U = G2spc.Uij2U(Uij)
1504	U = np.inner(np.inner(M,U),M)
1505	Uij = G2spc.U2Uij(U)
1506	atom[cuij:cuij+6] = Uij
1507	if New:
1508	atomData.append(atom)
1509	finally:
1510	dlg.Destroy()
1511	Atoms.ClearSelection()
1512	if New:
1513	FillAtomsGrid()
1514	else:
1515	Atoms.ForceRefresh()
1516
1517	def OnDistAngle(event):
1518	indx = Atoms.GetSelectedRows()
1519	Oxyz = []
1520	xyz = []
1521	DisAglData = {}
1522	DisAglCtls = {}
1523	if indx:
1524	generalData = data['General']
1525	DisAglData['OrigIndx'] = indx
1526	if 'DisAglCtls' in generalData:
1527	DisAglCtls = generalData['DisAglCtls']
1528	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1529	if dlg.ShowModal() == wx.ID_OK:
1530	DisAglCtls = dlg.GetData()
1531	dlg.Destroy()
1532	generalData['DisAglCtls'] = DisAglCtls
1533	atomData = data['Atoms']
1534	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1535	cx = colLabels.index('x')
1536	cn = colLabels.index('Name')
1537	for i,atom in enumerate(atomData):
1538	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1539	if i in indx:
1540	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1541	DisAglData['OrigAtoms'] = Oxyz
1542	DisAglData['TargAtoms'] = xyz
1543	generalData = data['General']
1544	DisAglData['SGData'] = generalData['SGData']
1545	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1546	if 'pId' in data:
1547	DisAglData['pId'] = data['pId']
1548	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1549	G2str.DistAngle(DisAglCtls,DisAglData)
1550
1551	################################################################################
1552	#Structure drawing GUI stuff
1553	################################################################################
1554
1555	def SetupDrawingData():
1556	generalData = data['General']
1557	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1558	atomData = data['Atoms']
1559	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1560	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1561	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1562	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1563	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1564	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1565	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1566	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1567	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1568	'bondList':{},'viewDir':[1,0,0]}
1569	V0 = np.array([0,0,1])
1570	V = np.inner(Amat,V0)
1571	V /= np.sqrt(np.sum(V**2))
1572	A = np.arccos(np.sum(V*V0))
1573	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1574	try:
1575	drawingData = data['Drawing']
1576	except KeyError:
1577	data['Drawing'] = {}
1578	drawingData = data['Drawing']
1579	if not drawingData: #fill with defaults if empty
1580	drawingData.update(defaultDrawing)
1581	if 'Zstep' not in drawingData:
1582	drawingData['Zstep'] = 0.5
1583	if 'contourLevel' not in drawingData:
1584	drawingData['contourLevel'] = 1.
1585	if 'viewDir' not in drawingData:
1586	drawingData['viewDir'] = [0,0,1]
1587	if 'Quaternion' not in drawingData:
1588	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1589	cx,ct,cs,ci = [0,0,0,0]
1590	if generalData['Type'] == 'nuclear':
1591	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1592	elif generalData['Type'] == 'macromolecular':
1593	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1594	elif generalData['Type'] == 'magnetic':
1595	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1596	# elif generalData['Type'] == 'modulated':
1597	# ????? for future
1598	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1599	if not drawingData.get('Atoms'):
1600	for atom in atomData:
1601	DrawAtomAdd(drawingData,atom)
1602	data['Drawing'] = drawingData
1603
1604	def MakeDrawAtom(atom,oldatom=None):
1605	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1606	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1607	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1608	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1609	generalData = data['General']
1610	SGData = generalData['SGData']
1611	if generalData['Type'] == 'nuclear':
1612	if oldatom:
1613	opr = oldatom[5]
1614	if atom[9] == 'A':
1615	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1616	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1617	else:
1618	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1619	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1620	else:
1621	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1622	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1623	ct,cs = [1,8] #type & color
1624	elif generalData['Type'] == 'macromolecular':
1625	try:
1626	oneLetter = AA3letter.index(atom[1])
1627	except ValueError:
1628	oneLetter = -1
1629	atomInfo = [[atom[1].strip()+atom[0],]+
1630	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1631	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1632	ct,cs = [4,11] #type & color
1633	elif generalData['Type'] == 'magnetic':
1634	if oldatom:
1635	atomInfo = [atom[:2]+oldatom[3:]][0]
1636	else:
1637	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1638	ct,cs = [1,8] #type & color
1639	# elif generalData['Type'] == 'modulated':
1640	# ????? for future
1641	atNum = generalData['AtomTypes'].index(atom[ct])
1642	atomInfo[cs] = list(generalData['Color'][atNum])
1643	return atomInfo
1644
1645	def DrawAtomAdd(drawingData,atom):
1646	drawingData['Atoms'].append(MakeDrawAtom(atom))
1647
1648	def DrawAtomsReplaceByID(drawingData,atom,ID):
1649	IDs = [ID,]
1650	atomData = drawingData['Atoms']
1651	indx = FindAtomIndexByIDs(atomData,IDs)
1652	for ind in indx:
1653	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1654
1655	def OnRestraint(event):
1656	indx = drawAtoms.GetSelectedRows()
1657	restData = G2frame.PatternTree.GetItemPyData(
1658	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1659	drawingData = data['Drawing']
1660	generalData = data['General']
1661	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1662	cx,ct,cs,ci = drawingData['atomPtrs']
1663	atomData = drawingData['Atoms']
1664	atNames = []
1665	atXYZ = []
1666	atSymOp = []
1667	atIndx = []
1668	for item in indx:
1669	atNames.append(atomData[item][ct-1])
1670	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1671	atSymOp.append(atomData[item][cs-1])
1672	atIndx.append(atomData[item][ci])
1673	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1674	try:
1675	bondData = restData[PhaseName]['Bond']
1676	except KeyError:
1677	bondData = {'wtFactor':1.0,'Bonds':[]}
1678	restData[PhaseName] = {}
1679	restData[PhaseName]['Bond'] = bondData
1680	dist = G2mth.getRestDist(atXYZ,Amat)
1681	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1682	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1683	try:
1684	angleData = restData[PhaseName]['Angle']
1685	except KeyError:
1686	angleData = {'wtFactor':1.0,'Angles':[]}
1687	restData[PhaseName] = {}
1688	restData[PhaseName]['Angle'] = angleData
1689	angle = G2mth.getRestAngle(atXYZ,Amat)
1690	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1691	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1692	try:
1693	planeData = restData[PhaseName]['Plane']
1694	except KeyError:
1695	planeData = {'wtFactor':1.0,'Planes':[]}
1696	restData[PhaseName] = {}
1697	restData[PhaseName]['Plane'] = planeData
1698	plane = G2mth.getRestPlane(atXYZ,Amat)
1699	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1700	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1701	try:
1702	chiralData = restData[PhaseName]['Chiral']
1703	except KeyError:
1704	chiralData = {'wtFactor':1.0,'Volumes':[]}
1705	restData[PhaseName] = {}
1706	restData[PhaseName]['Chiral'] = chiralData
1707	volume = G2mth.getRestChiral(atXYZ,Amat)
1708	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1709	else:
1710	print '**** ERROR wrong number of atoms selected for this restraint'
1711	return
1712	G2frame.PatternTree.SetItemPyData(
1713	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1714
1715	################################################################################
1716	##### Atom draw routines
1717	################################################################################
1718
1719	def UpdateDrawAtoms():
1720	G2frame.dataFrame.SetStatusText('')
1721	generalData = data['General']
1722	SetupDrawingData()
1723	drawingData = data['Drawing']
1724	cx,ct,cs,ci = drawingData['atomPtrs']
1725	atomData = drawingData['Atoms']
1726	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1727	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1728	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1729	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1730	labelChoice = [' ','type','name','number']
1731	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1732	if generalData['Type'] == 'macromolecular':
1733	colLabels = ['Residue','1-letter','Chain'] + colLabels
1734	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1735	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1736	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1737	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1738	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1739	# elif generalData['Type'] == 'modulated':
1740	# Types += []
1741	# colLabels += []
1742
1743	def RefreshAtomGrid(event):
1744
1745	def SetChoice(name,c,n=0):
1746	choice = []
1747	for r in range(len(atomData)):
1748	if n:
1749	srchStr = str(atomData[r][c][:n])
1750	else:
1751	srchStr = str(atomData[r][c])
1752	if srchStr not in choice:
1753	if n:
1754	choice.append(str(atomData[r][c][:n]))
1755	else:
1756	choice.append(str(atomData[r][c]))
1757	choice.sort()
1758
1759	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1760	if dlg.ShowModal() == wx.ID_OK:
1761	sel = dlg.GetSelections()
1762	parms = []
1763	for x in sel:
1764	parms.append(choice[x])
1765	noSkip = False
1766	drawAtoms.ClearSelection()
1767	drawingData['selectedAtoms'] = []
1768	for row in range(len(atomData)):
1769	test = atomData[row][c]
1770	if n:
1771	test = test[:n]
1772	if test in parms:
1773	drawAtoms.SelectRow(row,True)
1774	drawingData['selectedAtoms'].append(row)
1775	G2plt.PlotStructure(G2frame,data)
1776	dlg.Destroy()
1777
1778	r,c = event.GetRow(),event.GetCol()
1779	if r < 0 and c < 0:
1780	for row in range(drawAtoms.GetNumberRows()):
1781	drawingData['selectedAtoms'].append(row)
1782	drawAtoms.SelectRow(row,True)
1783	elif r < 0: #dclick on col label
1784	sel = -1
1785	Parms = False
1786	noSkip = True
1787	if drawAtoms.GetColLabelValue(c) == 'Style':
1788	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1789	if dlg.ShowModal() == wx.ID_OK:
1790	sel = dlg.GetSelection()
1791	parms = styleChoice[sel]
1792	for r in range(len(atomData)):
1793	atomData[r][c] = parms
1794	drawAtoms.SetCellValue(r,c,parms)
1795	FindBondsDraw()
1796	G2plt.PlotStructure(G2frame,data)
1797	dlg.Destroy()
1798	elif drawAtoms.GetColLabelValue(c) == 'Label':
1799	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1800	if dlg.ShowModal() == wx.ID_OK:
1801	sel = dlg.GetSelection()
1802	parms = labelChoice[sel]
1803	for r in range(len(atomData)):
1804	atomData[r][c] = parms
1805	drawAtoms.SetCellValue(r,c,parms)
1806	dlg.Destroy()
1807	elif drawAtoms.GetColLabelValue(c) == 'Color':
1808	dlg = wx.ColourDialog(G2frame)
1809	if dlg.ShowModal() == wx.ID_OK:
1810	color = dlg.GetColourData().GetColour()
1811	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1812	attr.SetReadOnly(True)
1813	attr.SetBackgroundColour(color)
1814	for r in range(len(atomData)):
1815	atomData[r][c] = color
1816	drawingData['Atoms'][r][c] = color
1817	drawAtoms.SetAttr(r,c,attr)
1818	UpdateDrawAtoms()
1819	dlg.Destroy()
1820	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1821	SetChoice('Residue',c,3)
1822	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1823	SetChoice('1-letter',c,1)
1824	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1825	SetChoice('Chain',c)
1826	elif drawAtoms.GetColLabelValue(c) == 'Name':
1827	SetChoice('Name',c)
1828	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1829	SetChoice('Name',c)
1830	elif drawAtoms.GetColLabelValue(c) == 'Type':
1831	SetChoice('Type',c)
1832	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1833	drawAtoms.ClearSelection()
1834	else:
1835	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1836	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1837	FindBondsDraw()
1838	elif drawAtoms.GetColLabelValue(c) == 'Color':
1839	dlg = wx.ColourDialog(G2frame)
1840	if dlg.ShowModal() == wx.ID_OK:
1841	color = dlg.GetColourData().GetColour()
1842	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1843	attr.SetReadOnly(True)
1844	attr.SetBackgroundColour(color)
1845	atomData[r][c] = color
1846	drawingData['Atoms'][r][c] = color
1847	drawAtoms.SetAttr(i,cs+2,attr)
1848	dlg.Destroy()
1849	UpdateDrawAtoms()
1850	G2plt.PlotStructure(G2frame,data)
1851
1852	def RowSelect(event):
1853	r,c = event.GetRow(),event.GetCol()
1854	if r < 0 and c < 0:
1855	if drawAtoms.IsSelection():
1856	drawAtoms.ClearSelection()
1857	elif c < 0: #only row clicks
1858	if event.ControlDown():
1859	if r in drawAtoms.GetSelectedRows():
1860	drawAtoms.DeselectRow(r)
1861	else:
1862	drawAtoms.SelectRow(r,True)
1863	elif event.ShiftDown():
1864	for row in range(r+1):
1865	drawAtoms.SelectRow(row,True)
1866	else:
1867	drawAtoms.ClearSelection()
1868	drawAtoms.SelectRow(r,True)
1869	drawingData['selectedAtoms'] = []
1870	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1871	G2plt.PlotStructure(G2frame,data)
1872
1873	table = []
1874	rowLabels = []
1875	for i,atom in enumerate(drawingData['Atoms']):
1876	table.append(atom[:colLabels.index('I/A')+1])
1877	rowLabels.append(str(i))
1878
1879	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1880	drawAtoms.SetTable(atomTable, True)
1881	drawAtoms.SetMargins(0,0)
1882	drawAtoms.AutoSizeColumns(True)
1883	drawAtoms.SetColSize(colLabels.index('Style'),80)
1884	drawAtoms.SetColSize(colLabels.index('Color'),50)
1885	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1886	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1887	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1888	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1889	for i,atom in enumerate(drawingData['Atoms']):
1890	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1891	attr.SetReadOnly(True)
1892	attr.SetBackgroundColour(atom[cs+2])
1893	drawAtoms.SetAttr(i,cs+2,attr)
1894	drawAtoms.SetCellValue(i,cs+2,'')
1895	indx = drawingData['selectedAtoms']
1896	if indx:
1897	for r in range(len(atomData)):
1898	if r in indx:
1899	drawAtoms.SelectRow(r)
1900	for c in range(len(colLabels)):
1901	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1902	attr.SetReadOnly(True)
1903	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1904	if colLabels[c] not in ['Style','Label','Color']:
1905	drawAtoms.SetColAttr(c,attr)
1906	G2frame.dataFrame.setSizePosLeft([600,300])
1907
1908	FindBondsDraw()
1909	drawAtoms.ClearSelection()
1910	G2plt.PlotStructure(G2frame,data)
1911
1912	def DrawAtomStyle(event):
1913	indx = drawAtoms.GetSelectedRows()
1914	if indx:
1915	generalData = data['General']
1916	atomData = data['Drawing']['Atoms']
1917	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1918	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1919	if generalData['Type'] == 'macromolecular':
1920	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1921	'backbone','ribbons','schematic']
1922	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1923	if dlg.ShowModal() == wx.ID_OK:
1924	sel = dlg.GetSelection()
1925	parms = styleChoice[sel]
1926	for r in indx:
1927	atomData[r][cs] = parms
1928	drawAtoms.SetCellValue(r,cs,parms)
1929	dlg.Destroy()
1930	FindBondsDraw()
1931	drawAtoms.ClearSelection()
1932	G2plt.PlotStructure(G2frame,data)
1933
1934	def DrawAtomLabel(event):
1935	indx = drawAtoms.GetSelectedRows()
1936	if indx:
1937	generalData = data['General']
1938	atomData = data['Drawing']['Atoms']
1939	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1940	styleChoice = [' ','type','name','number']
1941	if generalData['Type'] == 'macromolecular':
1942	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1943	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1944	if dlg.ShowModal() == wx.ID_OK:
1945	sel = dlg.GetSelection()
1946	parms = styleChoice[sel]
1947	for r in indx:
1948	atomData[r][cs+1] = parms
1949	drawAtoms.SetCellValue(r,cs+1,parms)
1950	dlg.Destroy()
1951	drawAtoms.ClearSelection()
1952	G2plt.PlotStructure(G2frame,data)
1953
1954	def DrawAtomColor(event):
1955
1956	indx = drawAtoms.GetSelectedRows()
1957	if indx:
1958	if len(indx) > 1:
1959	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1960	else:
1961	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1962	generalData = data['General']
1963	atomData = data['Drawing']['Atoms']
1964	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1965	atmColors = []
1966	atmTypes = []
1967	for r in indx:
1968	if atomData[r][cs+2] not in atmColors:
1969	atmColors.append(atomData[r][cs+2])
1970	atmTypes.append(atomData[r][ct])
1971	if len(atmColors) > 16:
1972	break
1973	colors = wx.ColourData()
1974	colors.SetChooseFull(True)
1975	dlg = wx.ColourDialog(G2frame)
1976	if dlg.ShowModal() == wx.ID_OK:
1977	for i in range(len(atmColors)):
1978	atmColors[i] = dlg.GetColourData().GetColour()
1979	colorDict = dict(zip(atmTypes,atmColors))
1980	for r in indx:
1981	color = colorDict[atomData[r][ct]]
1982	atomData[r][cs+2] = color
1983	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1984	attr.SetBackgroundColour(color)
1985	drawAtoms.SetAttr(r,cs+2,attr)
1986	data['Drawing']['Atoms'][r][cs+2] = color
1987	drawAtoms.ClearSelection()
1988	dlg.Destroy()
1989	G2frame.dataFrame.SetStatusText('')
1990	G2plt.PlotStructure(G2frame,data)
1991
1992	def ResetAtomColors(event):
1993	generalData = data['General']
1994	atomData = data['Drawing']['Atoms']
1995	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1996	for atom in atomData:
1997	atNum = generalData['AtomTypes'].index(atom[ct])
1998	atom[cs+2] = list(generalData['Color'][atNum])
1999	UpdateDrawAtoms()
2000	drawAtoms.ClearSelection()
2001	G2plt.PlotStructure(G2frame,data)
2002
2003	def SetViewPoint(event):
2004	indx = drawAtoms.GetSelectedRows()
2005	if indx:
2006	atomData = data['Drawing']['Atoms']
2007	cx = data['Drawing']['atomPtrs'][0]
2008	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2009	drawAtoms.ClearSelection() #do I really want to do this?
2010	G2plt.PlotStructure(G2frame,data)
2011
2012	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2013	cx = data['Drawing']['atomPtrs'][0]
2014	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2015	return False
2016	else:
2017	return True
2018
2019	def AddSymEquiv(event):
2020	indx = drawAtoms.GetSelectedRows()
2021	indx.sort()
2022	if indx:
2023	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2024	cx = colLabels.index('x')
2025	cuia = colLabels.index('I/A')
2026	cuij = cuia+2
2027	atomData = data['Drawing']['Atoms']
2028	generalData = data['General']
2029	SGData = generalData['SGData']
2030	dlg = SymOpDialog(G2frame,SGData,False,True)
2031	try:
2032	if dlg.ShowModal() == wx.ID_OK:
2033	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2034	Cell = np.array(Cell)
2035	cent = SGData['SGCen'][Cent]
2036	M,T = SGData['SGOps'][Opr]
2037	for ind in indx:
2038	XYZ = np.array(atomData[ind][cx:cx+3])
2039	XYZ = np.inner(M,XYZ)+T
2040	if Inv:
2041	XYZ = -XYZ
2042	XYZ = XYZ+cent+Cell
2043	if Force:
2044	XYZ = G2spc.MoveToUnitCell(XYZ)
2045	if noDuplicate(XYZ,atomData):
2046	atom = copy.copy(atomData[ind])
2047	atom[cx:cx+3] = XYZ
2048	atomOp = atom[cx+3]
2049	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2050	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2051	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2052	if atom[cuia] == 'A':
2053	Uij = atom[cuij:cuij+6]
2054	U = G2spc.Uij2U(Uij)
2055	U = np.inner(np.inner(M,U),M)
2056	Uij = G2spc.U2Uij(U)
2057	atom[cuij:cuij+6] = Uij
2058	atomData.append(atom)
2059	finally:
2060	dlg.Destroy()
2061	UpdateDrawAtoms()
2062	drawAtoms.ClearSelection()
2063	G2plt.PlotStructure(G2frame,data)
2064
2065	def TransformSymEquiv(event):
2066	indx = drawAtoms.GetSelectedRows()
2067	indx.sort()
2068	if indx:
2069	atomData = data['Drawing']['Atoms']
2070	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2071	cx = colLabels.index('x')
2072	cuia = colLabels.index('I/A')
2073	cuij = cuia+2
2074	atomData = data['Drawing']['Atoms']
2075	generalData = data['General']
2076	SGData = generalData['SGData']
2077	dlg = SymOpDialog(G2frame,SGData,False,True)
2078	try:
2079	if dlg.ShowModal() == wx.ID_OK:
2080	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2081	Cell = np.array(Cell)
2082	cent = SGData['SGCen'][Cent]
2083	M,T = SGData['SGOps'][Opr]
2084	for ind in indx:
2085	XYZ = np.array(atomData[ind][cx:cx+3])
2086	XYZ = np.inner(M,XYZ)+T
2087	if Inv:
2088	XYZ = -XYZ
2089	XYZ = XYZ+cent+Cell
2090	if Force:
2091	XYZ = G2spc.MoveToUnitCell(XYZ)
2092	atom = atomData[ind]
2093	atom[cx:cx+3] = XYZ
2094	atomOp = atom[cx+3]
2095	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2096	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2097	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2098	if atom[cuia] == 'A':
2099	Uij = atom[cuij:cuij+6]
2100	U = G2spc.Uij2U(Uij)
2101	U = np.inner(np.inner(M,U),M)
2102	Uij = G2spc.U2Uij(U)
2103	atom[cuij:cuij+6] = Uij
2104	data['Drawing']['Atoms'] = atomData
2105	finally:
2106	dlg.Destroy()
2107	UpdateDrawAtoms()
2108	drawAtoms.ClearSelection()
2109	G2plt.PlotStructure(G2frame,data)
2110
2111	def FillCoordSphere(event):
2112	generalData = data['General']
2113	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2114	radii = generalData['BondRadii']
2115	atomTypes = generalData['AtomTypes']
2116	try:
2117	indH = atomTypes.index('H')
2118	radii[indH] = 0.5
2119	except:
2120	pass
2121	indx = drawAtoms.GetSelectedRows()
2122	if indx:
2123	indx.sort()
2124	atomData = data['Drawing']['Atoms']
2125	numAtoms = len(atomData)
2126	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2127	generalData = data['General']
2128	SGData = generalData['SGData']
2129	cellArray = G2lat.CellBlock(1)
2130	wx.BeginBusyCursor()
2131	try:
2132	for ind in indx:
2133	atomA = atomData[ind]
2134	xyzA = np.array(atomA[cx:cx+3])
2135	indA = atomTypes.index(atomA[ct])
2136	for atomB in atomData[:numAtoms]:
2137	indB = atomTypes.index(atomB[ct])
2138	sumR = radii[indA]+radii[indB]
2139	xyzB = np.array(atomB[cx:cx+3])
2140	for xyz in cellArray+xyzB:
2141	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2142	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2143	if noDuplicate(xyz,atomData):
2144	oprB = atomB[cx+3]
2145	C = xyz-xyzB
2146	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2147	newAtom = atomB[:]
2148	newAtom[cx:cx+3] = xyz
2149	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2150	atomData.append(newAtom)
2151	finally:
2152	wx.EndBusyCursor()
2153	data['Drawing']['Atoms'] = atomData
2154	UpdateDrawAtoms()
2155	drawAtoms.ClearSelection()
2156	G2plt.PlotStructure(G2frame,data)
2157
2158	def FillUnitCell(event):
2159	indx = drawAtoms.GetSelectedRows()
2160	indx.sort()
2161	if indx:
2162	atomData = data['Drawing']['Atoms']
2163	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2164	cx = colLabels.index('x')
2165	cuia = colLabels.index('I/A')
2166	cuij = cuia+2
2167	generalData = data['General']
2168	SGData = generalData['SGData']
2169	wx.BeginBusyCursor()
2170	try:
2171	for ind in indx:
2172	atom = atomData[ind]
2173	XYZ = np.array(atom[cx:cx+3])
2174	if atom[cuia] == 'A':
2175	Uij = atom[cuij:cuij+6]
2176	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2177	for item in result:
2178	atom = copy.copy(atomData[ind])
2179	atom[cx:cx+3] = item[0]
2180	atom[cx+3] = str(item[2])+'+' \
2181	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2182	atom[cuij:cuij+6] = item[1]
2183	Opp = G2spc.Opposite(item[0])
2184	for xyz in Opp:
2185	if noDuplicate(xyz,atomData):
2186	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2187	cell = '1'+'+'+ \
2188	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2189	atom[cx:cx+3] = xyz
2190	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2191	atomData.append(atom[:])
2192	else:
2193	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2194	for item in result:
2195	atom = copy.copy(atomData[ind])
2196	atom[cx:cx+3] = item[0]
2197	atom[cx+3] = str(item[1])+'+' \
2198	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2199	Opp = G2spc.Opposite(item[0])
2200	for xyz in Opp:
2201	if noDuplicate(xyz,atomData):
2202	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2203	cell = '1'+'+'+ \
2204	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2205	atom[cx:cx+3] = xyz
2206	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2207	atomData.append(atom[:])
2208	data['Drawing']['Atoms'] = atomData
2209	finally:
2210	wx.EndBusyCursor()
2211	UpdateDrawAtoms()
2212	drawAtoms.ClearSelection()
2213	G2plt.PlotStructure(G2frame,data)
2214
2215	def FindBondsToo(): #works but slow for large structures - keep as reference
2216	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2217	atomData = data['Drawing']['Atoms']
2218	generalData = data['General']
2219	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2220	radii = generalData['BondRadii']
2221	atomTypes = generalData['AtomTypes']
2222	try:
2223	indH = atomTypes.index('H')
2224	radii[indH] = 0.5
2225	except:
2226	pass
2227	for atom in atomData:
2228	atom[-1] = []
2229	Atoms = []
2230	for i,atom in enumerate(atomData):
2231	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2232	for atomA in Atoms:
2233	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2234	for atomB in Atoms:
2235	Dx = atomB[1]-atomA[1]
2236	DX = np.inner(Amat,Dx)
2237	dist = np.sqrt(np.sum(DX**2))
2238	sumR = atomA[3]+atomB[3]
2239	if 0.5 < dist <= 0.85*sumR:
2240	i = atomA[0]
2241	if atomA[2] == 'polyhedra':
2242	atomData[i][-1].append(DX)
2243	elif atomB[1] != 'polyhedra':
2244	j = atomB[0]
2245	atomData[i][-1].append(Dx*atomA[3]/sumR)
2246	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2247
2248	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2249	import numpy.ma as ma
2250	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2251	hydro = data['Drawing']['showHydrogen']
2252	atomData = data['Drawing']['Atoms']
2253	generalData = data['General']
2254	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2255	radii = generalData['BondRadii']
2256	atomTypes = generalData['AtomTypes']
2257	try:
2258	indH = atomTypes.index('H')
2259	radii[indH] = 0.5
2260	except:
2261	pass
2262	for atom in atomData:
2263	atom[-2] = [] #clear out old bonds/polyhedra
2264	atom[-1] = []
2265	Indx = range(len(atomData))
2266	Atoms = []
2267	Styles = []
2268	Radii = []
2269	for atom in atomData:
2270	Atoms.append(np.array(atom[cx:cx+3]))
2271	Styles.append(atom[cs])
2272	try:
2273	if not hydro and atom[ct] == 'H':
2274	Radii.append(0.0)
2275	else:
2276	Radii.append(radii[atomTypes.index(atom[ct])])
2277	except ValueError: #changed atom type!
2278	Radii.append(0.20)
2279	Atoms = np.array(Atoms)
2280	Radii = np.array(Radii)
2281	IASR = zip(Indx,Atoms,Styles,Radii)
2282	for atomA in IASR:
2283	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2284	Dx = Atoms-atomA[1]
2285	dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of G2frame & disorder "bonds" < 0.5A
2286	sumR = atomA[3]+Radii
2287	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2288	i = atomA[0]
2289	for j in IndB[0]:
2290	if Styles[i] == 'polyhedra':
2291	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2292	elif Styles[j] != 'polyhedra' and j > i:
2293	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2294	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2295	if Styles[i] == 'polyhedra':
2296	Bonds = atomData[i][-2]
2297	Faces = []
2298	if len(Bonds) > 2:
2299	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2300	for face in FaceGen:
2301	vol = nl.det(face)
2302	if abs(vol) > 1. or len(Bonds) == 3:
2303	if vol < 0.:
2304	face = [face[0],face[2],face[1]]
2305	face = np.array(face)
2306	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2307	norm = np.cross(face[1]-face[0],face[2]-face[0])
2308	norm /= np.sqrt(np.sum(norm**2))
2309	Faces.append([face,norm])
2310	atomData[i][-1] = Faces
2311
2312	def DrawAtomsDelete(event):
2313	indx = drawAtoms.GetSelectedRows()
2314	indx.sort()
2315	if indx:
2316	atomData = data['Drawing']['Atoms']
2317	indx.reverse()
2318	for ind in indx:
2319	del atomData[ind]
2320	UpdateDrawAtoms()
2321	drawAtoms.ClearSelection()
2322	G2plt.PlotStructure(G2frame,data)
2323	event.StopPropagation()
2324
2325	def OnReloadDrawAtoms(event):
2326	data['Drawing']['Atoms'] = []
2327	UpdateDrawAtoms()
2328	drawAtoms.ClearSelection()
2329	G2plt.PlotStructure(G2frame,data)
2330	event.StopPropagation()
2331
2332	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2333	indx = []
2334	for i,atom in enumerate(atomData):
2335	if Draw and atom[-3] in IDs:
2336	indx.append(i)
2337	elif atom[-1] in IDs:
2338	indx.append(i)
2339	return indx
2340
2341	def DrawAtomsDeleteByIDs(IDs):
2342	atomData = data['Drawing']['Atoms']
2343	indx = FindAtomIndexByIDs(atomData,IDs)
2344	indx.reverse()
2345	for ind in indx:
2346	del atomData[ind]
2347
2348	def ChangeDrawAtomsByIDs(colName,IDs,value):
2349	atomData = data['Drawing']['Atoms']
2350	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2351	if colName == 'Name':
2352	col = ct-1
2353	elif colName == 'Type':
2354	col = ct
2355	elif colName == 'I/A':
2356	col = cs
2357	indx = FindAtomIndexByIDs(atomData,IDs)
2358	for ind in indx:
2359	atomData[ind][col] = value
2360
2361	def OnDrawPlane(event):
2362	indx = drawAtoms.GetSelectedRows()
2363	if len(indx) < 4:
2364	print '**** ERROR - need 4+ atoms for plane calculation'
2365	return
2366	PlaneData = {}
2367	drawingData = data['Drawing']
2368	atomData = drawingData['Atoms']
2369	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2370	cx = colLabels.index('x')
2371	cn = colLabels.index('Name')
2372	xyz = []
2373	for i,atom in enumerate(atomData):
2374	if i in indx:
2375	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2376	generalData = data['General']
2377	PlaneData['Name'] = generalData['Name']
2378	PlaneData['Atoms'] = xyz
2379	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2380	G2str.BestPlane(PlaneData)
2381
2382	def OnDrawDistVP(event):
2383	# distance to view point
2384	indx = drawAtoms.GetSelectedRows()
2385	if not indx:
2386	print '***** ERROR - no atoms selected'
2387	return
2388	generalData = data['General']
2389	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2390	drawingData = data['Drawing']
2391	viewPt = np.array(drawingData['viewPoint'][0])
2392	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2393	atomDData = drawingData['Atoms']
2394	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2395	cx = colLabels.index('x')
2396	cn = colLabels.index('Name')
2397	for i in indx:
2398	atom = atomDData[i]
2399	Dx = np.array(atom[cx:cx+3])-viewPt
2400	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2401	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2402
2403	def OnDrawDAT(event):
2404	#distance, angle, torsion
2405	indx = drawAtoms.GetSelectedRows()
2406	if len(indx) not in [2,3,4]:
2407	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2408	return
2409	DATData = {}
2410	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2411	drawingData = data['Drawing']
2412	atomData = data['Atoms']
2413	atomDData = drawingData['Atoms']
2414	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2415	cx = colLabels.index('x')
2416	cn = colLabels.index('Name')
2417	cid = colLabels.index('I/A')+8
2418	xyz = []
2419	Oxyz = []
2420	DATData['Natoms'] = len(indx)
2421	for i in indx:
2422	atom = atomDData[i]
2423	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2424	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2425	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2426	DATData['Datoms'] = xyz
2427	DATData['Oatoms'] = Oxyz
2428	generalData = data['General']
2429	DATData['Name'] = generalData['Name']
2430	DATData['SGData'] = generalData['SGData']
2431	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2432	if 'pId' in data:
2433	DATData['pId'] = data['pId']
2434	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2435	G2str.DisAglTor(DATData)
2436
2437	################################################################################
2438	#### Draw Options page
2439	################################################################################
2440
2441	def UpdateDrawOptions():
2442	import copy
2443	import wx.lib.colourselect as wcs
2444	generalData = data['General']
2445	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2446	SetupDrawingData()
2447	drawingData = data['Drawing']
2448	if generalData['Type'] == 'nuclear':
2449	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2450	elif generalData['Type'] == 'macromolecular':
2451	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2452
2453	def SlopSizer():
2454
2455	def OnCameraPos(event):
2456	drawingData['cameraPos'] = cameraPos.GetValue()
2457	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2458	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2459	G2plt.PlotStructure(G2frame,data)
2460
2461	def OnZclip(event):
2462	drawingData['Zclip'] = Zclip.GetValue()
2463	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2464	G2plt.PlotStructure(G2frame,data)
2465
2466	def OnZstep(event):
2467	try:
2468	step = float(Zstep.GetValue())
2469	if not (0.01 <= step <= 1.0):
2470	raise ValueError
2471	except ValueError:
2472	step = drawingData['Zstep']
2473	drawingData['Zstep'] = step
2474	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2475
2476	def OnMoveZ(event):
2477	move = MoveZ.GetValue()*drawingData['Zstep']
2478	MoveZ.SetValue(0)
2479	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2480	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2481	VD /= np.sqrt(np.sum(VD**2))
2482	VP += move*VD
2483	VP = np.inner(Bmat,VP)
2484	drawingData['viewPoint'][0] = VP
2485	panel = dataDisplay.GetChildren()
2486	names = [child.GetName() for child in panel]
2487	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2488	G2plt.PlotStructure(G2frame,data)
2489
2490	def OnVdWScale(event):
2491	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2492	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2493	G2plt.PlotStructure(G2frame,data)
2494
2495	def OnEllipseProb(event):
2496	drawingData['ellipseProb'] = ellipseProb.GetValue()
2497	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2498	G2plt.PlotStructure(G2frame,data)
2499
2500	def OnBallScale(event):
2501	drawingData['ballScale'] = ballScale.GetValue()/100.
2502	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2503	G2plt.PlotStructure(G2frame,data)
2504
2505	def OnBondRadius(event):
2506	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2507	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2508	G2plt.PlotStructure(G2frame,data)
2509
2510	def OnContourLevel(event):
2511	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2512	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2513	G2plt.PlotStructure(G2frame,data)
2514
2515	def OnMapSize(event):
2516	drawingData['mapSize'] = mapSize.GetValue()/10.
2517	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2518	G2plt.PlotStructure(G2frame,data)
2519
2520
2521	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2522	slideSizer = wx.FlexGridSizer(7,2)
2523	slideSizer.AddGrowableCol(1,1)
2524
2525	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2526	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2527	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2528	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2529	cameraPos.SetRange(10,500)
2530	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2531	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2532
2533	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2534	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2535	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2536	Zclip.SetRange(1,99)
2537	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2538	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2539
2540	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2541	ZstepSizer.Add(wx.StaticText(dataDisplay,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2542	Zstep = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['Zstep']),
2543	style=wx.TE_PROCESS_ENTER)
2544	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2545	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2546	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2547	slideSizer.Add(ZstepSizer)
2548	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2549	MoveSizer.Add(wx.StaticText(dataDisplay,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2550	MoveZ = wx.SpinButton(dataDisplay,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2551	MoveZ.SetValue(0)
2552	MoveZ.SetRange(-1,1)
2553	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2554	MoveSizer.Add(MoveZ)
2555	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2556
2557	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2558	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2559	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2560	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2561	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2562
2563	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2564	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2565	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2566	ellipseProb.SetRange(1,99)
2567	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2568	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2569
2570	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2571	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2572	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2573	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2574	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2575
2576	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2577	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2578	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2579	bondRadius.SetRange(1,25)
2580	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2581	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2582
2583	if generalData['Map']['rhoMax']:
2584	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2585	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2586	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2587	contourLevel.SetRange(1,100)
2588	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2589	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2590	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2591	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2592	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2593	mapSize.SetRange(1,100)
2594	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2595	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2596
2597	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2598	slopSizer.Add((10,5),0)
2599	slopSizer.SetMinSize(wx.Size(350,10))
2600	return slopSizer
2601
2602	def ShowSizer():
2603
2604	def OnBackColor(event):
2605	drawingData['backColor'] = event.GetValue()
2606	G2plt.PlotStructure(G2frame,data)
2607
2608	def OnShowABC(event):
2609	drawingData['showABC'] = showABC.GetValue()
2610	G2plt.PlotStructure(G2frame,data)
2611
2612	def OnShowUnitCell(event):
2613	drawingData['unitCellBox'] = unitCellBox.GetValue()
2614	G2plt.PlotStructure(G2frame,data)
2615
2616	def OnShowHyd(event):
2617	drawingData['showHydrogen'] = showHydrogen.GetValue()
2618	FindBondsDraw()
2619	G2plt.PlotStructure(G2frame,data)
2620
2621	def OnViewPoint(event):
2622	Obj = event.GetEventObject()
2623	viewPt = Obj.GetValue().split()
2624	try:
2625	VP = [float(viewPt[i]) for i in range(3)]
2626	except (ValueError,IndexError):
2627	VP = drawingData['viewPoint'][0]
2628	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2629	drawingData['viewPoint'][0] = VP
2630	G2plt.PlotStructure(G2frame,data)
2631
2632	def OnViewDir(event):
2633	Obj = event.GetEventObject()
2634	viewDir = Obj.GetValue().split()
2635	try:
2636	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2637	VD = np.array([float(viewDir[i]) for i in range(3)])
2638	VC = np.inner(Amat,VD)
2639	VC /= np.sqrt(np.sum(VC**2))
2640	V = np.array(drawingData['viewDir'])
2641	VB = np.inner(Amat,V)
2642	VB /= np.sqrt(np.sum(VB**2))
2643	VX = np.cross(VC,VB)
2644	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2645	QV = G2mth.AVdeg2Q(A,VX)
2646	Q = drawingData['Quaternion']
2647	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2648	except (ValueError,IndexError):
2649	VD = drawingData['viewDir']
2650	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2651	drawingData['viewDir'] = VD
2652	G2plt.PlotStructure(G2frame,data)
2653
2654	showSizer = wx.BoxSizer(wx.VERTICAL)
2655	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2656	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2657	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2658	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2659	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2660	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2661	VD = drawingData['viewDir']
2662	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2663	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2664	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2665	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2666	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2667	showSizer.Add(lineSizer)
2668	showSizer.Add((0,5),0)
2669
2670	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2671	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2672	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2673	showABC.SetValue(drawingData['showABC'])
2674	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2675	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2676	VP = drawingData['viewPoint'][0]
2677	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2678	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2679	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2680	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2681	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2682	showSizer.Add(lineSizer)
2683	showSizer.Add((0,5),0)
2684
2685	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2686
2687	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2688	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2689	unitCellBox.SetValue(drawingData['unitCellBox'])
2690	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2691
2692	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2693	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2694	showHydrogen.SetValue(drawingData['showHydrogen'])
2695	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2696	showSizer.Add(line2Sizer)
2697	return showSizer
2698
2699	def RadSizer():
2700
2701	def OnSizeHatoms(event):
2702	try:
2703	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2704	except ValueError:
2705	value = 0.5
2706	drawingData['sizeH'] = value
2707	sizeH.SetValue("%.2f"%(value))
2708	G2plt.PlotStructure(G2frame,data)
2709
2710	def OnRadFactor(event):
2711	try:
2712	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2713	except ValueError:
2714	value = 0.85
2715	drawingData['radiusFactor'] = value
2716	radFactor.SetValue("%.2f"%(value))
2717	FindBondsDraw()
2718	G2plt.PlotStructure(G2frame,data)
2719
2720	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2721	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2722	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2723	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2724	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2725	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2726
2727	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2728	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2729	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2730	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2731	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2732	return radSizer
2733
2734	G2frame.dataFrame.SetStatusText('')
2735	drawOptions.DestroyChildren()
2736	dataDisplay = wx.Panel(drawOptions)
2737	mainSizer = wx.BoxSizer(wx.VERTICAL)
2738	mainSizer.Add((5,5),0)
2739	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2740	mainSizer.Add((5,5),0)
2741	mainSizer.Add(SlopSizer(),0)
2742	mainSizer.Add((5,5),0)
2743	mainSizer.Add(ShowSizer(),0,)
2744	mainSizer.Add((5,5),0)
2745	mainSizer.Add(RadSizer(),0,)
2746
2747	dataDisplay.SetSizer(mainSizer)
2748	Size = mainSizer.Fit(G2frame.dataFrame)
2749	Size[1] += 35 #compensate for status bar
2750	dataDisplay.SetSize(Size)
2751	G2frame.dataFrame.setSizePosLeft(Size)
2752
2753	################################################################################
2754	#### Texture routines
2755	################################################################################
2756
2757	def UpdateTexture():
2758	G2frame.dataFrame.SetStatusText('')
2759	generalData = data['General']
2760	SGData = generalData['SGData']
2761	try:
2762	textureData = generalData['SH Texture']
2763	except KeyError: #fix old files!
2764	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2765	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2766	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2767	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2768	if 'SHShow' not in textureData: #another fix
2769	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2770	try: #another fix!
2771	x = textureData['PlotType']
2772	except KeyError:
2773	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2774	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2775	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2776	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2777	G2frame.dataFrame.RefineTexture.Enable(True)
2778	shAngles = ['omega','chi','phi']
2779
2780	def SetSHCoef():
2781	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2782	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2783	SHCoeff = textureData['SH Coeff'][1]
2784	for cofName in SHCoeff:
2785	if cofName in cofNames:
2786	newSHCoef[cofName] = SHCoeff[cofName]
2787	return newSHCoef
2788
2789	def OnShOrder(event):
2790	Obj = event.GetEventObject()
2791	textureData['Order'] = int(Obj.GetValue())
2792	textureData['SH Coeff'][1] = SetSHCoef()
2793	wx.CallAfter(UpdateTexture)
2794	G2plt.PlotTexture(G2frame,data)
2795
2796	def OnShModel(event):
2797	Obj = event.GetEventObject()
2798	textureData['Model'] = Obj.GetValue()
2799	textureData['SH Coeff'][1] = SetSHCoef()
2800	wx.CallAfter(UpdateTexture)
2801	G2plt.PlotTexture(G2frame,data)
2802
2803	def OnSHRefine(event):
2804	Obj = event.GetEventObject()
2805	textureData['SH Coeff'][0] = Obj.GetValue()
2806
2807	def OnSHShow(event):
2808	Obj = event.GetEventObject()
2809	textureData['SHShow'] = Obj.GetValue()
2810	wx.CallAfter(UpdateTexture)
2811
2812	def OnProjSel(event):
2813	Obj = event.GetEventObject()
2814	G2frame.Projection = Obj.GetValue()
2815	G2plt.PlotTexture(G2frame,data)
2816
2817	def OnColorSel(event):
2818	Obj = event.GetEventObject()
2819	G2frame.ContourColor = Obj.GetValue()
2820	G2plt.PlotTexture(G2frame,data)
2821
2822	def OnAngRef(event):
2823	Obj = event.GetEventObject()
2824	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2825
2826	def OnAngValue(event):
2827	Obj = event.GetEventObject()
2828	try:
2829	value = float(Obj.GetValue())
2830	except ValueError:
2831	value = textureData[valIndx[Obj.GetId()]][1]
2832	Obj.SetValue('%8.2f'%(value))
2833	textureData[valIndx[Obj.GetId()]][1] = value
2834
2835	def OnODFValue(event):
2836	Obj = event.GetEventObject()
2837	try:
2838	value = float(Obj.GetValue())
2839	except ValueError:
2840	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2841	Obj.SetValue('%8.3f'%(value))
2842	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2843	G2plt.PlotTexture(G2frame,data)
2844
2845	def OnPfType(event):
2846	Obj = event.GetEventObject()
2847	textureData['PlotType'] = Obj.GetValue()
2848	wx.CallAfter(UpdateTexture)
2849	G2plt.PlotTexture(G2frame,data)
2850
2851	def OnPFValue(event):
2852	Obj = event.GetEventObject()
2853	Saxis = Obj.GetValue().split()
2854	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2855	try:
2856	hkl = [int(Saxis[i]) for i in range(3)]
2857	except (ValueError,IndexError):
2858	hkl = textureData['PFhkl']
2859	if not np.any(np.array(hkl)): #can't be all zeros!
2860	hkl = textureData['PFhkl']
2861	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2862	textureData['PFhkl'] = hkl
2863	else:
2864	try:
2865	xyz = [float(Saxis[i]) for i in range(3)]
2866	except (ValueError,IndexError):
2867	xyz = textureData['PFxyz']
2868	if not np.any(np.array(xyz)): #can't be all zeros!
2869	xyz = textureData['PFxyz']
2870	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2871	textureData['PFxyz'] = xyz
2872	G2plt.PlotTexture(G2frame,data)
2873
2874	if Texture.GetSizer():
2875	Texture.GetSizer().Clear(True)
2876	mainSizer = wx.BoxSizer(wx.VERTICAL)
2877	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2878	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2879	titleSizer.Add(wx.StaticText(Texture,-1,
2880	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2881	0,wx.ALIGN_CENTER_VERTICAL)
2882	mainSizer.Add(titleSizer,0)
2883	mainSizer.Add((0,5),0)
2884	shSizer = wx.FlexGridSizer(1,6,5,5)
2885	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2886	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2887	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2888	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2889	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2890	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2891	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2892	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2893	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2894	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2895	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2896	shRef.SetValue(textureData['SH Coeff'][0])
2897	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2898	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2899	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2900	shShow.SetValue(textureData['SHShow'])
2901	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2902	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2903	mainSizer.Add(shSizer,0,0)
2904	mainSizer.Add((0,5),0)
2905	PTSizer = wx.FlexGridSizer(2,4,5,5)
2906	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2907	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2908	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2909	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2910	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2911	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2912	if 'Axial' not in textureData['PlotType']:
2913	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2914	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2915	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2916	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2917	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2918	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2919	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2920	PH = textureData['PFhkl']
2921	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2922	else:
2923	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2924	PX = textureData['PFxyz']
2925	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2926	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2927	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2928	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2929	if 'Axial' not in textureData['PlotType']:
2930	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2931	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2932	choice.sort()
2933	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2934	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2935	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2936	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2937	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2938	mainSizer.Add((0,5),0)
2939	if textureData['SHShow']:
2940	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2941	mainSizer.Add((0,5),0)
2942	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2943	ODFIndx = {}
2944	ODFkeys = textureData['SH Coeff'][1].keys()
2945	ODFkeys.sort()
2946	for item in ODFkeys:
2947	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2948	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2949	ODFIndx[ODFval.GetId()] = item
2950	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2951	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2952	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2953	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2954	mainSizer.Add((0,5),0)
2955	mainSizer.Add((0,5),0)
2956	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2957	mainSizer.Add((0,5),0)
2958	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2959	angIndx = {}
2960	valIndx = {}
2961	for item in ['Sample omega','Sample chi','Sample phi']:
2962	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2963	angRef.SetValue(textureData[item][0])
2964	angIndx[angRef.GetId()] = item
2965	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2966	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2967	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2968	valIndx[angVal.GetId()] = item
2969	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2970	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2971	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2972	angSizer.Add((5,0),0)
2973	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2974	Texture.SetSizer(mainSizer,True)
2975	mainSizer.Fit(G2frame.dataFrame)
2976	Size = mainSizer.GetMinSize()
2977	Size[0] += 40
2978	Size[1] = max(Size[1],250) + 35
2979	Texture.SetSize(Size)
2980	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2981	Size[1] = min(Size[1],450)
2982	G2frame.dataFrame.setSizePosLeft(Size)
2983
2984	################################################################################
2985	##### DData routines
2986	################################################################################
2987
2988	def UpdateDData():
2989	G2frame.dataFrame.SetStatusText('')
2990	UseList = data['Histograms']
2991	if UseList:
2992	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2993	G2frame.Refine.Enable(True)
2994	else:
2995	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
2996	G2frame.Refine.Enable(False)
2997	generalData = data['General']
2998	SGData = generalData['SGData']
2999	keyList = UseList.keys()
3000	keyList.sort()
3001	PWDR = any(['PWDR' in item for item in keyList])
3002	Indx = {}
3003
3004	def PlotSizer():
3005
3006	def OnPlotSel(event):
3007	Obj = event.GetEventObject()
3008	generalData['Data plot type'] = Obj.GetStringSelection()
3009	wx.CallAfter(UpdateDData)
3010	G2plt.PlotSizeStrainPO(G2frame,data)
3011
3012	def OnPOhkl(event):
3013	Obj = event.GetEventObject()
3014	Saxis = Obj.GetValue().split()
3015	try:
3016	hkl = [int(Saxis[i]) for i in range(3)]
3017	except (ValueError,IndexError):
3018	hkl = generalData['POhkl']
3019	if not np.any(np.array(hkl)):
3020	hkl = generalData['POhkl']
3021	generalData['POhkl'] = hkl
3022	h,k,l = hkl
3023	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3024	G2plt.PlotSizeStrainPO(G2frame,data)
3025
3026	plotSizer = wx.BoxSizer(wx.VERTICAL)
3027	choice = ['None','Mustrain','Size','Preferred orientation']
3028	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
3029	majorDimension=2,style=wx.RA_SPECIFY_COLS)
3030	plotSel.SetStringSelection(generalData['Data plot type'])
3031	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
3032	plotSizer.Add(plotSel)
3033	if generalData['Data plot type'] == 'Preferred orientation':
3034	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
3035	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3036	h,k,l = generalData['POhkl']
3037	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3038	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
3039	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
3040	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3041	plotSizer.Add(POhklSizer)
3042	return plotSizer
3043
3044	def ScaleSizer():
3045
3046	def OnScaleRef(event):
3047	Obj = event.GetEventObject()
3048	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
3049
3050	def OnScaleVal(event):
3051	Obj = event.GetEventObject()
3052	try:
3053	scale = float(Obj.GetValue())
3054	if scale > 0:
3055	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
3056	except ValueError:
3057	pass
3058	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
3059
3060	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
3061	if 'PWDR' in item:
3062	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
3063	elif 'HKLF' in item:
3064	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
3065	scaleRef.SetValue(UseList[item]['Scale'][1])
3066	Indx[scaleRef.GetId()] = item
3067	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
3068	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
3069	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
3070	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
3071	Indx[scaleVal.GetId()] = item
3072	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
3073	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
3074	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
3075	return scaleSizer
3076
3077	def OnUseData(event):
3078	Obj = event.GetEventObject()
3079	hist = Indx[Obj.GetId()]
3080	UseList[hist]['Use'] = Obj.GetValue()
3081
3082	def OnShowData(event):
3083	Obj = event.GetEventObject()
3084	hist = Indx[Obj.GetId()]
3085	UseList[hist]['Show'] = Obj.GetValue()
3086	wx.CallAfter(UpdateDData)
3087	G2plt.PlotSizeStrainPO(G2frame,data)
3088
3089	def OnCopyData(event):
3090	#how about HKLF data? This is only for PWDR data
3091	Obj = event.GetEventObject()
3092	hist = Indx[Obj.GetId()]
3093	sourceDict = UseList[hist]
3094	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3095	copyDict = {}
3096	for name in copyNames:
3097	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
3098	keyList = ['All',]+UseList.keys()
3099	if UseList:
3100	copyList = []
3101	dlg = wx.MultiChoiceDialog(G2frame,
3102	'Copy parameters to which histograms?', 'Copy parameters',
3103	keyList, wx.CHOICEDLG_STYLE)
3104	try:
3105	if dlg.ShowModal() == wx.ID_OK:
3106	result = dlg.GetSelections()
3107	for i in result:
3108	copyList.append(keyList[i])
3109	if 'All' in copyList:
3110	copyList = keyList[1:]
3111	for item in copyList:
3112	UseList[item].update(copy.deepcopy(copyDict))
3113	wx.CallAfter(UpdateDData)
3114	finally:
3115	dlg.Destroy()
3116
3117	def OnCopyFlags(event):
3118	Obj = event.GetEventObject()
3119	hist = Indx[Obj.GetId()]
3120	sourceDict = UseList[hist]
3121	copyDict = {}
3122	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3123	for name in copyNames:
3124	if name in ['Scale','Extinction','HStrain']:
3125	copyDict[name] = sourceDict[name][1]
3126	elif name in ['Size','Mustrain']:
3127	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
3128	elif name == 'Pref.Ori.':
3129	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
3130	if sourceDict[name][0] == 'SH':
3131	SHterms = sourceDict[name][5]
3132	SHflags = {}
3133	for item in SHterms:
3134	SHflags[item] = SHterms[item][1]
3135	copyDict[name].append(SHflags)
3136	keyList = ['All',]+UseList.keys()
3137	if UseList:
3138	copyList = []
3139	dlg = wx.MultiChoiceDialog(G2frame,
3140	'Copy parameters to which histograms?', 'Copy parameters',
3141	keyList, wx.CHOICEDLG_STYLE)
3142	try:
3143	if dlg.ShowModal() == wx.ID_OK:
3144	result = dlg.GetSelections()
3145	for i in result:
3146	copyList.append(keyList[i])
3147	if 'All' in copyList:
3148	copyList = keyList[1:]
3149	for item in copyList:
3150	UseList[item]
3151	for name in copyNames:
3152	if name in ['Scale','Extinction','HStrain']:
3153	UseList[item][name][1] = copy.copy(copyDict[name])
3154	elif name in ['Size','Mustrain']:
3155	UseList[item][name][0] = copy.copy(copyDict[name][0])
3156	UseList[item][name][2] = copy.copy(copyDict[name][1])
3157	UseList[item][name][4] = copy.copy(copyDict[name][2])
3158	elif name == 'Pref.Ori.':
3159	UseList[item][name][0] = copy.copy(copyDict[name][0])
3160	UseList[item][name][2] = copy.copy(copyDict[name][1])
3161	if sourceDict[name][0] == 'SH':
3162	SHflags = copy.copy(copyDict[name][2])
3163	SHterms = copy.copy(sourceDict[name][5])
3164	for item in SHflags:
3165	SHterms[item][1] = copy.copy(SHflags[item])
3166	wx.CallAfter(UpdateDData)
3167	finally:
3168	dlg.Destroy()
3169
3170
3171	def OnLGmixRef(event):
3172	Obj = event.GetEventObject()
3173	hist,name = Indx[Obj.GetId()]
3174	UseList[hist][name][2][2] = Obj.GetValue()
3175
3176	def OnLGmixVal(event):
3177	Obj = event.GetEventObject()
3178	hist,name = Indx[Obj.GetId()]
3179	try:
3180	value = float(Obj.GetValue())
3181	if 0.1 <= value <= 1:
3182	UseList[hist][name][1][2] = value
3183	else:
3184	raise ValueError
3185	except ValueError:
3186	pass
3187	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3188
3189	def OnSizeType(event):
3190	Obj = event.GetEventObject()
3191	hist = Indx[Obj.GetId()]
3192	UseList[hist]['Size'][0] = Obj.GetValue()
3193	G2plt.PlotSizeStrainPO(G2frame,data)
3194	wx.CallAfter(UpdateDData)
3195
3196	def OnSizeRef(event):
3197	Obj = event.GetEventObject()
3198	hist,pid = Indx[Obj.GetId()]
3199	if UseList[hist]['Size'][0] == 'ellipsoidal':
3200	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3201	else:
3202	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3203
3204	def OnSizeVal(event):
3205	Obj = event.GetEventObject()
3206	hist,pid = Indx[Obj.GetId()]
3207	if UseList[hist]['Size'][0] == 'ellipsoidal':
3208	try:
3209	size = float(Obj.GetValue())
3210	if pid < 3 and size <= 0.001: #10A lower limit!
3211	raise ValueError
3212	UseList[hist]['Size'][4][pid] = size
3213	except ValueError:
3214	pass
3215	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3216	else:
3217	try:
3218	size = float(Obj.GetValue())
3219	if size <= 0.001: #10A lower limit!
3220	raise ValueError
3221	UseList[hist]['Size'][1][pid] = size
3222	except ValueError:
3223	pass
3224	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3225	G2plt.PlotSizeStrainPO(G2frame,data)
3226
3227	def OnSizeAxis(event):
3228	Obj = event.GetEventObject()
3229	hist = Indx[Obj.GetId()]
3230	Saxis = Obj.GetValue().split()
3231	try:
3232	hkl = [int(Saxis[i]) for i in range(3)]
3233	except (ValueError,IndexError):
3234	hkl = UseList[hist]['Size'][3]
3235	if not np.any(np.array(hkl)):
3236	hkl = UseList[hist]['Size'][3]
3237	UseList[hist]['Size'][3] = hkl
3238	h,k,l = hkl
3239	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3240
3241	def OnStrainType(event):
3242	Obj = event.GetEventObject()
3243	hist = Indx[Obj.GetId()]
3244	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3245	wx.CallAfter(UpdateDData)
3246	G2plt.PlotSizeStrainPO(G2frame,data)
3247
3248	def OnStrainRef(event):
3249	Obj = event.GetEventObject()
3250	hist,pid = Indx[Obj.GetId()]
3251	if UseList[hist]['Mustrain'][0] == 'generalized':
3252	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3253	else:
3254	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3255
3256	def OnStrainVal(event):
3257	Snames = G2spc.MustrainNames(SGData)
3258	Obj = event.GetEventObject()
3259	hist,pid = Indx[Obj.GetId()]
3260	try:
3261	strain = float(Obj.GetValue())
3262	if UseList[hist]['Mustrain'][0] == 'generalized':
3263	if '4' in Snames[pid] and strain < 0:
3264	raise ValueError
3265	UseList[hist]['Mustrain'][4][pid] = strain
3266	else:
3267	if strain <= 0:
3268	raise ValueError
3269	UseList[hist]['Mustrain'][1][pid] = strain
3270	except ValueError:
3271	pass
3272	if UseList[hist]['Mustrain'][0] == 'generalized':
3273	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3274	else:
3275	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3276	G2plt.PlotSizeStrainPO(G2frame,data)
3277
3278	def OnStrainAxis(event):
3279	Obj = event.GetEventObject()
3280	hist = Indx[Obj.GetId()]
3281	Saxis = Obj.GetValue().split()
3282	try:
3283	hkl = [int(Saxis[i]) for i in range(3)]
3284	except (ValueError,IndexError):
3285	hkl = UseList[hist]['Mustrain'][3]
3286	if not np.any(np.array(hkl)):
3287	hkl = UseList[hist]['Mustrain'][3]
3288	UseList[hist]['Mustrain'][3] = hkl
3289	h,k,l = hkl
3290	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3291	G2plt.PlotSizeStrainPO(G2frame,data)
3292
3293	def OnHstrainRef(event):
3294	Obj = event.GetEventObject()
3295	hist,pid = Indx[Obj.GetId()]
3296	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3297
3298	def OnHstrainVal(event):
3299	Snames = G2spc.HStrainNames(SGData)
3300	Obj = event.GetEventObject()
3301	hist,pid = Indx[Obj.GetId()]
3302	try:
3303	strain = float(Obj.GetValue())
3304	UseList[hist]['HStrain'][0][pid] = strain
3305	except ValueError:
3306	pass
3307	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3308
3309	def OnPOVal(event):
3310	Obj = event.GetEventObject()
3311	hist = Indx[Obj.GetId()]
3312	try:
3313	mdVal = float(Obj.GetValue())
3314	if mdVal > 0:
3315	UseList[hist]['Pref.Ori.'][1] = mdVal
3316	except ValueError:
3317	pass
3318	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3319
3320	def OnPOAxis(event):
3321	Obj = event.GetEventObject()
3322	hist = Indx[Obj.GetId()]
3323	Saxis = Obj.GetValue().split()
3324	try:
3325	hkl = [int(Saxis[i]) for i in range(3)]
3326	except (ValueError,IndexError):
3327	hkl = UseList[hist]['Pref.Ori.'][3]
3328	if not np.any(np.array(hkl)):
3329	hkl = UseList[hist]['Pref.Ori.'][3]
3330	UseList[hist]['Pref.Ori.'][3] = hkl
3331	h,k,l = hkl
3332	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3333
3334	def OnPOOrder(event):
3335	Obj = event.GetEventObject()
3336	hist = Indx[Obj.GetId()]
3337	Order = int(Obj.GetValue())
3338	UseList[hist]['Pref.Ori.'][4] = Order
3339	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3340	wx.CallAfter(UpdateDData)
3341
3342	def OnPOType(event):
3343	Obj = event.GetEventObject()
3344	hist = Indx[Obj.GetId()]
3345	if 'March' in Obj.GetValue():
3346	UseList[hist]['Pref.Ori.'][0] = 'MD'
3347	else:
3348	UseList[hist]['Pref.Ori.'][0] = 'SH'
3349	wx.CallAfter(UpdateDData)
3350
3351	def OnPORef(event):
3352	Obj = event.GetEventObject()
3353	hist = Indx[Obj.GetId()]
3354	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3355
3356	def SetPOCoef(Order,hist):
3357	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3358	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3359	POCoeff = UseList[hist]['Pref.Ori.'][5]
3360	for cofName in POCoeff:
3361	if cofName in cofNames:
3362	newPOCoef[cofName] = POCoeff[cofName]
3363	return newPOCoef
3364
3365	def OnExtRef(event):
3366	Obj = event.GetEventObject()
3367	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3368
3369	def OnExtVal(event):
3370	Obj = event.GetEventObject()
3371	try:
3372	ext = float(Obj.GetValue())
3373	if ext >= 0:
3374	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3375	except ValueError:
3376	pass
3377	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3378
3379	def OnTbarVal(event):
3380	Obj = event.GetEventObject()
3381	try:
3382	tbar = float(Obj.GetValue())
3383	if tbar >= 0:
3384	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3385	except ValueError:
3386	pass
3387	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3388
3389	def OnEval(event):
3390	Obj = event.GetEventObject()
3391	item = Indx[Obj.GetId()]
3392	try:
3393	val = float(Obj.GetValue())
3394	if val >= 0:
3395	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3396	except ValueError:
3397	pass
3398	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3399
3400	def OnEref(event):
3401	Obj = event.GetEventObject()
3402	item = Indx[Obj.GetId()]
3403	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3404
3405	def OnSCExtType(event):
3406	Obj = event.GetEventObject()
3407	item = Indx[Obj.GetId()]
3408	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3409	wx.CallAfter(UpdateDData)
3410
3411	def checkAxis(axis):
3412	if not np.any(np.array(axis)):
3413	return False
3414	return axis
3415
3416	def TopSizer(name,choices,parm,OnType):
3417	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3418	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3419	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3420	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3421	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3422	Indx[sizeType.GetId()] = item
3423	topSizer.Add(sizeType)
3424	topSizer.Add((5,0),0)
3425	return topSizer
3426
3427	def LGmixSizer(name,OnVal,OnRef):
3428	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3429	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3430	lgmixRef.thisown = False
3431	lgmixRef.SetValue(UseList[item][name][2][2])
3432	Indx[lgmixRef.GetId()] = [item,name]
3433	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3434	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3435	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3436	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3437	Indx[lgmixVal.GetId()] = [item,name]
3438	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3439	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3440	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3441	return lgmixSizer
3442
3443	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3444	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3445	sizeRef = wx.CheckBox(DData,-1,label=name)
3446	sizeRef.thisown = False
3447	sizeRef.SetValue(UseList[item][parm][2][0])
3448	Indx[sizeRef.GetId()] = [item,0]
3449	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3450	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3451	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3452	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3453	Indx[sizeVal.GetId()] = [item,0]
3454	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3455	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3456	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3457	return isoSizer
3458
3459	def UniSizer(parm,OnAxis):
3460	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3461	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3462	h,k,l = UseList[item][parm][3]
3463	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3464	Indx[Axis.GetId()] = item
3465	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3466	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3467	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3468	return uniSizer
3469
3470	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3471	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3472	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3473	UseList[item][parm][1],UseList[item][parm][2],range(2))
3474	for Pa,val,ref,id in parms:
3475	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3476	sizeRef.thisown = False
3477	sizeRef.SetValue(ref)
3478	Indx[sizeRef.GetId()] = [item,id]
3479	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3480	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3481	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3482	Indx[sizeVal.GetId()] = [item,id]
3483	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3484	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3485	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3486	dataSizer.Add((5,0),0)
3487	return dataSizer
3488
3489	def EllSizeDataSizer():
3490	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3491	UseList[item]['Size'][5],range(6))
3492	dataSizer = wx.FlexGridSizer(1,6,5,5)
3493	for Pa,val,ref,id in parms:
3494	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3495	sizeRef.thisown = False
3496	sizeRef.SetValue(ref)
3497	Indx[sizeRef.GetId()] = [item,id]
3498	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3499	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3500	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3501	Indx[sizeVal.GetId()] = [item,id]
3502	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3503	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3504	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3505	return dataSizer
3506
3507	def GenStrainDataSizer():
3508	Snames = G2spc.MustrainNames(SGData)
3509	numb = len(Snames)
3510	if len(UseList[item]['Mustrain'][4]) < numb:
3511	UseList[item]['Mustrain'][4] = numb*[0.0,]
3512	UseList[item]['Mustrain'][5] = numb*[False,]
3513	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3514	dataSizer = wx.FlexGridSizer(1,6,5,5)
3515	for Pa,val,ref,id in parms:
3516	strainRef = wx.CheckBox(DData,-1,label=Pa)
3517	strainRef.thisown = False
3518	strainRef.SetValue(ref)
3519	Indx[strainRef.GetId()] = [item,id]
3520	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3521	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3522	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3523	Indx[strainVal.GetId()] = [item,id]
3524	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3525	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3526	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3527	return dataSizer
3528
3529	def HstrainSizer():
3530	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3531	Hsnames = G2spc.HStrainNames(SGData)
3532	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3533	for Pa,val,ref,id in parms:
3534	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3535	hstrainRef.thisown = False
3536	hstrainRef.SetValue(ref)
3537	Indx[hstrainRef.GetId()] = [item,id]
3538	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3539	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3540	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3541	Indx[hstrainVal.GetId()] = [item,id]
3542	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3543	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3544	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3545	return hstrainSizer
3546
3547	def PoTopSizer(POData):
3548	poSizer = wx.FlexGridSizer(1,6,5,5)
3549	choice = ['March-Dollase','Spherical harmonics']
3550	POtype = choice[['MD','SH'].index(POData[0])]
3551	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3552	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3553	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3554	Indx[POType.GetId()] = item
3555	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3556	poSizer.Add(POType)
3557	if POData[0] == 'SH':
3558	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3559	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3560	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3561	Indx[poOrder.GetId()] = item
3562	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3563	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3564	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3565	poRef.SetValue(POData[2])
3566	Indx[poRef.GetId()] = item
3567	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3568	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3569	return poSizer
3570
3571	def MDDataSizer(POData):
3572	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3573	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3574	poRef.SetValue(POData[2])
3575	Indx[poRef.GetId()] = item
3576	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3577	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3578	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3579	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3580	Indx[poVal.GetId()] = item
3581	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3582	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3583	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3584	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3585	h,k,l =POData[3]
3586	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3587	Indx[poAxis.GetId()] = item
3588	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3589	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3590	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3591	return poSizer
3592
3593	def SHDataSizer(POData):
3594	textJ = G2lat.textureIndex(POData[5])
3595	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3596	mainSizer.Add((0,5),0)
3597	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3598	ODFIndx = {}
3599	ODFkeys = POData[5].keys()
3600	ODFkeys.sort()
3601	for odf in ODFkeys:
3602	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3603	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3604	ODFIndx[ODFval.GetId()] = odf
3605	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3606	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3607	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3608	return ODFSizer
3609
3610	def ExtSizer():
3611	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3612	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3613	extRef.SetValue(UseList[item]['Extinction'][1])
3614	Indx[extRef.GetId()] = item
3615	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3616	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3617	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3618	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3619	Indx[extVal.GetId()] = item
3620	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3621	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3622	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3623	return extSizer
3624
3625	def SCExtSizer():
3626	extSizer = wx.BoxSizer(wx.VERTICAL)
3627	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3628	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3629	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3630	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3631	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3632	Indx[typeTxt.GetId()] = [item,1]
3633	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3634	typeSizer.Add(typeTxt)
3635	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3636	Choices=['Lorentzian','Gaussian']
3637	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3638	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3639	Indx[approxTxT.GetId()] = [item,0]
3640	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3641	typeSizer.Add(approxTxT)
3642	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3643	extSizer.Add((0,5),)
3644	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3645	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3646	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3647	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3648	Indx[tbarVal.GetId()] = item
3649	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3650	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3651	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3652	if 'Primary' in UseList[item]['Extinction'][1]:
3653	Ekey = ['Ep',]
3654	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3655	Ekey = ['Es',]
3656	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3657	Ekey = ['Eg',]
3658	else:
3659	Ekey = ['Eg','Es']
3660	for ekey in Ekey:
3661	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3662	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3663	Indx[Eref.GetId()] = [item,ekey]
3664	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3665	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3666	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3667	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3668	Indx[Eval.GetId()] = [item,ekey]
3669	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3670	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3671	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3672
3673	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3674	return extSizer
3675
3676	if DData.GetSizer():
3677	DData.GetSizer().Clear(True)
3678	mainSizer = wx.BoxSizer(wx.VERTICAL)
3679	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3680	if PWDR:
3681	mainSizer.Add(PlotSizer())
3682
3683	for item in keyList:
3684	histData = UseList[item]
3685	if 'Use' not in UseList[item]: #patch
3686	UseList[item]['Use'] = True
3687	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3688	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3689	showData.SetValue(UseList[item]['Show'])
3690	Indx[showData.GetId()] = item
3691	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3692	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3693	useData = wx.CheckBox(DData,-1,label='Use?')
3694	Indx[useData.GetId()] = item
3695	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3696	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3697	useData.SetValue(UseList[item]['Use'])
3698	copyData = wx.Button(DData,-1,label=' Copy?')
3699	Indx[copyData.GetId()] = item
3700	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3701	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3702	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3703	Indx[copyFlags.GetId()] = item
3704	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3705	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3706	mainSizer.Add((5,5),0)
3707	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3708	mainSizer.Add((0,5),0)
3709
3710	if UseList[item]['Show']:
3711	mainSizer.Add(ScaleSizer())
3712	mainSizer.Add((0,5),0)
3713
3714	if item[:4] == 'PWDR' and UseList[item]['Show']:
3715	if UseList[item]['Size'][0] == 'isotropic':
3716	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3717	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3718	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3719	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3720	mainSizer.Add(isoSizer)
3721	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3722	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3723	elif UseList[item]['Size'][0] == 'uniaxial':
3724	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3725	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3726	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3727	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3728	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3729	mainSizer.Add(uniSizer)
3730	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3731	elif UseList[item]['Size'][0] == 'ellipsoidal':
3732	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3733	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3734	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3735	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3736	mainSizer.Add(ellSizer)
3737	mainSizer.Add(EllSizeDataSizer())
3738	mainSizer.Add((0,5),0)
3739
3740	if UseList[item]['Mustrain'][0] == 'isotropic':
3741	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3742	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3743	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3744	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3745	mainSizer.Add(isoSizer)
3746	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3747	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3748	mainSizer.Add((0,5),0)
3749	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3750	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3751	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3752	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3753	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3754	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3755	mainSizer.Add(uniSizer)
3756	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3757	elif UseList[item]['Mustrain'][0] == 'generalized':
3758	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3759	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3760	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3761	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3762	mainSizer.Add(genSizer)
3763	mainSizer.Add(GenStrainDataSizer())
3764	mainSizer.Add((0,5),0)
3765
3766	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3767	mainSizer.Add(HstrainSizer())
3768
3769	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3770	poSizer = wx.BoxSizer(wx.VERTICAL)
3771	POData = UseList[item]['Pref.Ori.']
3772	poSizer.Add(PoTopSizer(POData))
3773	if POData[0] == 'MD':
3774	poSizer.Add(MDDataSizer(POData))
3775	else: #'SH'
3776	if POData[4]: #SH order > 0
3777	poSizer.Add(SHDataSizer(POData))
3778
3779	mainSizer.Add(poSizer)
3780	mainSizer.Add((0,5),0)
3781	#Extinction 'Extinction':[0.0,False]
3782	mainSizer.Add(ExtSizer())
3783	mainSizer.Add((0,5),0)
3784	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3785	mainSizer.Add((0,5),0)
3786	mainSizer.Add(SCExtSizer())
3787	mainSizer.Add((0,5),0)
3788	pass
3789	mainSizer.Add((5,5),0)
3790
3791	DData.SetSizer(mainSizer,True)
3792	mainSizer.FitInside(G2frame.dataFrame)
3793	Size = mainSizer.GetMinSize()
3794	Size[0] += 40
3795	Size[1] = max(Size[1],290) + 35
3796	DData.SetSize(Size)
3797	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3798	Size[1] = min(Size[1],450)
3799	G2frame.dataFrame.setSizePosLeft(Size)
3800
3801	def OnHklfAdd(event):
3802	UseList = data['Histograms']
3803	keyList = UseList.keys()
3804	TextList = []
3805	if G2frame.PatternTree.GetCount():
3806	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3807	while item:
3808	name = G2frame.PatternTree.GetItemText(item)
3809	if name not in keyList and 'HKLF' in name:
3810	TextList.append(name)
3811	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3812	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3813	try:
3814	if dlg.ShowModal() == wx.ID_OK:
3815	result = dlg.GetSelections()
3816	for i in result:
3817	histoName = TextList[i]
3818	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3819	'Extinction':['Lorentzian','Secondary Type I',
3820	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3821	data['Histograms'] = UseList
3822	wx.BeginBusyCursor()
3823	UpdateHKLFdata(histoName)
3824	wx.EndBusyCursor()
3825	wx.CallAfter(UpdateDData)
3826	finally:
3827	dlg.Destroy()
3828
3829	def UpdateHKLFdata(histoName):
3830	generalData = data['General']
3831	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3832	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3833	SGData = generalData['SGData']
3834	Cell = generalData['Cell'][1:7]
3835	G,g = G2lat.cell2Gmat(Cell)
3836	for ref in reflData:
3837	H = ref[:3]
3838	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3839	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3840	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3841
3842	def OnPwdrAdd(event):
3843	generalData = data['General']
3844	SGData = generalData['SGData']
3845	UseList = data['Histograms']
3846	newList = []
3847	NShkl = len(G2spc.MustrainNames(SGData))
3848	NDij = len(G2spc.HStrainNames(SGData))
3849	keyList = UseList.keys()
3850	TextList = ['All PWDR']
3851	if G2frame.PatternTree.GetCount():
3852	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3853	while item:
3854	name = G2frame.PatternTree.GetItemText(item)
3855	if name not in keyList and 'PWDR' in name:
3856	TextList.append(name)
3857	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3858	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3859	try:
3860	if dlg.ShowModal() == wx.ID_OK:
3861	result = dlg.GetSelections()
3862	for i in result: newList.append(TextList[i])
3863	if 'All PWDR' in newList:
3864	newList = TextList[1:]
3865	for histoName in newList:
3866	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3867	UseList[histoName] = {'Histogram':histoName,'Show':False,
3868	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3869	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3870	[4.,4.,4.,0.,0.,0.],6*[False,]],
3871	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3872	NShkl[0.01,],NShkl[False,]],
3873	'HStrain':[NDij[0.0,],NDij[False,]],
3874	'Extinction':[0.0,False]}
3875	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3876	refList[generalData['Name']] = []
3877	data['Histograms'] = UseList
3878	wx.CallAfter(UpdateDData)
3879	finally:
3880	dlg.Destroy()
3881
3882	def OnDataDelete(event):
3883	UseList = data['Histograms']
3884	keyList = ['All',]+UseList.keys()
3885	keyList.sort()
3886	DelList = []
3887	if UseList:
3888	DelList = []
3889	dlg = wx.MultiChoiceDialog(G2frame,
3890	'Which histogram to delete from this phase?', 'Delete histogram',
3891	keyList, wx.CHOICEDLG_STYLE)
3892	try:
3893	if dlg.ShowModal() == wx.ID_OK:
3894	result = dlg.GetSelections()
3895	for i in result:
3896	DelList.append(keyList[i])
3897	if 'All' in DelList:
3898	DelList = keyList[1:]
3899	for i in DelList:
3900	del UseList[i]
3901	wx.CallAfter(UpdateDData)
3902	finally:
3903	dlg.Destroy()
3904
3905	################################################################################
3906	##### Pawley routines
3907	################################################################################
3908
3909	def FillPawleyReflectionsGrid():
3910	G2frame.dataFrame.SetStatusText('')
3911
3912	def KeyEditPawleyGrid(event):
3913	colList = G2frame.PawleyRefl.GetSelectedCols()
3914	PawleyPeaks = data['Pawley ref']
3915	if event.GetKeyCode() == wx.WXK_RETURN:
3916	event.Skip(True)
3917	elif event.GetKeyCode() == wx.WXK_CONTROL:
3918	event.Skip(True)
3919	elif event.GetKeyCode() == wx.WXK_SHIFT:
3920	event.Skip(True)
3921	elif colList:
3922	G2frame.PawleyRefl.ClearSelection()
3923	key = event.GetKeyCode()
3924	for col in colList:
3925	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3926	if key == 89: #'Y'
3927	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3928	elif key == 78: #'N'
3929	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3930	FillPawleyReflectionsGrid()
3931
3932	if 'Pawley ref' in data:
3933	PawleyPeaks = data['Pawley ref']
3934	rowLabels = []
3935	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3936	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3937	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3938	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3939	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3940	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3941	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3942	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3943	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3944	if c in [5,6]:
3945	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3946	else:
3947	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3948	G2frame.PawleyRefl.SetMargins(0,0)
3949	G2frame.PawleyRefl.AutoSizeColumns(False)
3950	G2frame.dataFrame.setSizePosLeft([500,300])
3951
3952	def OnPawleyLoad(event):
3953	generalData = data['General']
3954	dmin = generalData['Pawley dmin']
3955	cell = generalData['Cell'][1:7]
3956	A = G2lat.cell2A(cell)
3957	SGData = generalData['SGData']
3958	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3959	PawleyPeaks = []
3960	wx.BeginBusyCursor()
3961	try:
3962	for h,k,l,d in HKLd:
3963	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3964	if not ext:
3965	mul *= 2 #for powder multiplicity
3966	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3967	finally:
3968	wx.EndBusyCursor()
3969	data['Pawley ref'] = PawleyPeaks
3970	FillPawleyReflectionsGrid()
3971
3972	def OnPawleyEstimate(event):
3973	try:
3974	Refs = data['Pawley ref']
3975	Histograms = data['Histograms']
3976	except KeyError:
3977	print '** Error - no histograms defined for this phase **'
3978	return
3979	HistoNames = Histograms.keys()
3980	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3981	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3982	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3983	Inst = dict(zip(Inst[3],Inst[1]))
3984	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3985	if 'Lam' in Inst:
3986	wave = Inst['Lam']
3987	else:
3988	wave = Inst['Lam1']
3989	posCorr = Inst['Zero']
3990	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3991
3992	wx.BeginBusyCursor()
3993	try:
3994	for ref in Refs:
3995	pos = 2.0asind(wave/(2.0ref[4]))
3996	if 'Bragg' in Sample['Type']:
3997	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3998	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3999	else: #Debye-Scherrer - simple but maybe not right
4000	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
4001	indx = np.searchsorted(xdata[0],pos)
4002	try:
4003	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
4004	dx = xdata[0][indx+1]-xdata[0][indx]
4005	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
4006	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
4007	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
4008	ref[6] /= (Lorenzpolaref[3])
4009	except IndexError:
4010	pass
4011	finally:
4012	wx.EndBusyCursor()
4013	FillPawleyReflectionsGrid()
4014
4015	def OnPawleyUpdate(event):
4016	try:
4017	Refs = data['Pawley ref']
4018	Histograms = data['Histograms']
4019	except KeyError:
4020	print '** Error - no histograms defined for this phase **'
4021	return
4022	HistoNames = Histograms.keys()
4023	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4024	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4025	wx.BeginBusyCursor()
4026	try:
4027	for iref,ref in enumerate(Refs):
4028	try:
4029	ref[6] = abs(refData[iref][9])
4030	ref[7] = 1.0
4031	except IndexError:
4032	pass
4033	finally:
4034	wx.EndBusyCursor()
4035	FillPawleyReflectionsGrid()
4036
4037	def OnPawleyDelete(event): #doesn't work
4038	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
4039	wx.YES_NO \| wx.ICON_QUESTION)
4040	try:
4041	result = dlg.ShowModal()
4042	if result == wx.ID_YES:
4043	Refs = data['Pawley ref']
4044	Ind = G2frame.PawleyRefl.GetSelectedRows()
4045	Ind.sort()
4046	Ind.reverse()
4047	for ind in Ind:
4048	Refs = np.delete(Refs,ind,0)
4049	data['Pawley ref'] = Refs
4050	FillPawleyReflectionsGrid()
4051	finally:
4052	dlg.Destroy()
4053
4054	################################################################################
4055	##### Fourier routines
4056	################################################################################
4057
4058	def FillMapPeaksGrid():
4059
4060	def RowSelect(event):
4061	r,c = event.GetRow(),event.GetCol()
4062	if r < 0 and c < 0:
4063	if MapPeaks.IsSelection():
4064	MapPeaks.ClearSelection()
4065	else:
4066	for row in range(MapPeaks.GetNumberRows()):
4067	MapPeaks.SelectRow(row,True)
4068
4069	elif c < 0: #only row clicks
4070	if event.ControlDown():
4071	if r in MapPeaks.GetSelectedRows():
4072	MapPeaks.DeselectRow(r)
4073	else:
4074	MapPeaks.SelectRow(r,True)
4075	elif event.ShiftDown():
4076	for row in range(r+1):
4077	MapPeaks.SelectRow(row,True)
4078	else:
4079	MapPeaks.ClearSelection()
4080	MapPeaks.SelectRow(r,True)
4081	elif r < 0: #a column pick
4082	mapPeaks = data['Map Peaks']
4083	c = event.GetCol()
4084	if colLabels[c] == 'mag':
4085	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
4086	elif colLabels[c] == 'dzero':
4087	mapPeaks = G2mth.sortArray(mapPeaks,4)
4088	else:
4089	return
4090	data['Map Peaks'] = mapPeaks
4091	wx.CallAfter(FillMapPeaksGrid)
4092	G2plt.PlotStructure(G2frame,data)
4093
4094	G2frame.dataFrame.setSizePosLeft([450,300])
4095	G2frame.dataFrame.SetStatusText('')
4096	if 'Map Peaks' in data:
4097	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4098	mapPeaks = data['Map Peaks']
4099	rowLabels = []
4100	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4101	colLabels = ['mag','x','y','z','dzero']
4102	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4103	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4104	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4105	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4106	for r in range(MapPeaks.GetNumberRows()):
4107	for c in range(MapPeaks.GetNumberCols()):
4108	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4109	MapPeaks.SetMargins(0,0)
4110	MapPeaks.AutoSizeColumns(False)
4111
4112	def OnPeaksMove(event):
4113	if 'Map Peaks' in data:
4114	mapPeaks = data['Map Peaks']
4115	Ind = MapPeaks.GetSelectedRows()
4116	for ind in Ind:
4117	x,y,z,d = mapPeaks[ind][1:]
4118	AtomAdd(x,y,z,'C')
4119
4120	def OnPeaksClear(event):
4121	data['Map Peaks'] = []
4122	FillMapPeaksGrid()
4123	G2plt.PlotStructure(G2frame,data)
4124
4125	def OnPeaksDelete(event):
4126	if 'Map Peaks' in data:
4127	mapPeaks = data['Map Peaks']
4128	Ind = MapPeaks.GetSelectedRows()
4129	Ind.sort()
4130	Ind.reverse()
4131	for ind in Ind:
4132	mapPeaks = np.delete(mapPeaks,ind,0)
4133	data['Map Peaks'] = mapPeaks
4134	FillMapPeaksGrid()
4135	G2plt.PlotStructure(G2frame,data)
4136
4137	def OnPeaksUnique(event):
4138	if 'Map Peaks' in data:
4139	mapPeaks = data['Map Peaks']
4140	Ind = MapPeaks.GetSelectedRows()
4141	if Ind:
4142	wx.BeginBusyCursor()
4143	try:
4144	Ind = G2mth.PeaksUnique(data,Ind)
4145	for r in range(MapPeaks.GetNumberRows()):
4146	if r in Ind:
4147	MapPeaks.SelectRow(r,addToSelected=True)
4148	else:
4149	MapPeaks.DeselectRow(r)
4150	finally:
4151	wx.EndBusyCursor()
4152	G2plt.PlotStructure(G2frame,data)
4153
4154	def OnPeaksViewPoint(event):
4155	# set view point
4156	indx = MapPeaks.GetSelectedRows()