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source: trunk/GSASIIphsGUI.py @ 764

Last change on this file since 764 was 764, checked in by vondreele, 11 years ago
messed up - these are the new versions
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-09-26 06:43:41 +0000 (Wed, 26 Sep 2012) $
5	# $Author: vondreele $
6	# $Revision: 764 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 764 2012-09-26 06:43:41Z 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: 764 $")
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	# try a lookup on the user-supplied name
503	if SGErr:
504	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
505	if SpGrpNorm:
506	E,SGData = G2spc.SpcGroup(SpGrpNorm)
507	if not E: SGErr = False
508	if SGErr:
509	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
510	SGTxt.SetValue(generalData['SGData']['SpGrp'])
511	msg = 'Space Group Error'
512	Style = wx.ICON_EXCLAMATION
513	else:
514	text = G2spc.SGPrint(SGData)
515	generalData['SGData'] = SGData
516	msg = 'Space Group Information'
517	Style = wx.ICON_INFORMATION
518	Text = ''
519	for line in text:
520	Text += line+'\n'
521	wx.MessageBox(Text,caption=msg,style=Style)
522	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
523	wx.CallAfter(UpdateGeneral)
524
525	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
526	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
527	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
528	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
529	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
530	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
531	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
532	if len(data['Atoms']):
533	choices = phaseTypes[:-1]
534	else:
535	choices = phaseTypes
536	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
537	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
538	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
539	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
540	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
541	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
542	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
543	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
544	return nameSizer
545
546	def CellSizer():
547
548	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
549	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
550	[['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])],
551	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
552	[True,True,True,False],[0,1,2,0])],
553	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
554	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
555	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
556	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
557	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
558	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
559	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
560	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
561	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
562
563	def OnCellRef(event):
564	generalData['Cell'][0] = cellRef.GetValue()
565
566	def OnCellChange(event):
567	SGData = generalData['SGData']
568	laue = SGData['SGLaue']
569	if laue == '2/m':
570	laue += SGData['SGUniq']
571	cell = generalData['Cell']
572	Obj = event.GetEventObject()
573	ObjId = cellList.index(Obj.GetId())
574	try:
575	value = max(1.0,float(Obj.GetValue()))
576	except ValueError:
577	if ObjId < 3: #bad cell edge - reset
578	value = controls[6+ObjId]
579	else: #bad angle
580	value = 90.
581	if laue in ['m3','m3m']:
582	cell[1] = cell[2] = cell[3] = value
583	cell[4] = cell[5] = cell[6] = 90.0
584	Obj.SetValue("%.5f"%(cell[1]))
585	elif laue in ['3R','3mR']:
586	if ObjId == 0:
587	cell[1] = cell[2] = cell[3] = value
588	Obj.SetValue("%.5f"%(cell[1]))
589	else:
590	cell[4] = cell[5] = cell[6] = value
591	Obj.SetValue("%.5f"%(cell[4]))
592	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
593	cell[4] = cell[5] = 90.
594	cell[6] = 120.
595	if laue in ['4/m','4/mmm']:
596	cell[6] = 90.
597	if ObjId == 0:
598	cell[1] = cell[2] = value
599	Obj.SetValue("%.5f"%(cell[1]))
600	else:
601	cell[3] = value
602	Obj.SetValue("%.5f"%(cell[3]))
603	elif laue in ['mmm']:
604	cell[ObjId+1] = value
605	cell[4] = cell[5] = cell[6] = 90.
606	Obj.SetValue("%.5f"%(cell[ObjId+1]))
607	elif laue in ['2/m'+'a']:
608	cell[5] = cell[6] = 90.
609	if ObjId != 3:
610	cell[ObjId+1] = value
611	Obj.SetValue("%.5f"%(cell[ObjId+1]))
612	else:
613	cell[4] = value
614	Obj.SetValue("%.3f"%(cell[4]))
615	elif laue in ['2/m'+'b']:
616	cell[4] = cell[6] = 90.
617	if ObjId != 3:
618	cell[ObjId+1] = value
619	Obj.SetValue("%.5f"%(cell[ObjId+1]))
620	else:
621	cell[5] = value
622	Obj.SetValue("%.3f"%(cell[5]))
623	elif laue in ['2/m'+'c']:
624	cell[5] = cell[6] = 90.
625	if ObjId != 3:
626	cell[ObjId+1] = value
627	Obj.SetValue("%.5f"%(cell[ObjId+1]))
628	else:
629	cell[6] = value
630	Obj.SetValue("%.3f"%(cell[6]))
631	else:
632	cell[ObjId+1] = value
633	if ObjId < 3:
634	Obj.SetValue("%.5f"%(cell[1+ObjId]))
635	else:
636	Obj.SetValue("%.3f"%(cell[1+ObjId]))
637	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
638	volVal.SetValue("%.3f"%(cell[7]))
639	density,mattCoeff = G2mth.getDensity(generalData)
640	if denSizer:
641	denSizer[1].SetValue('%.3f'%(density))
642	if denSizer[2]:
643	denSizer[2].SetValue('%.3f'%(mattCoeff))
644	generalData['Cell'] = cell
645
646	cell = generalData['Cell']
647	laue = generalData['SGData']['SGLaue']
648	if laue == '2/m':
649	laue += generalData['SGData']['SGUniq']
650	for cellGUI in cellGUIlist:
651	if laue in cellGUI[0]:
652	useGUI = cellGUI
653	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
654	if PWDR:
655	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
656	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
657	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
658	cellRef.SetValue(cell[0])
659	cellList = []
660	for txt,fmt,ifEdit,Id in useGUI[2]:
661	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
662	if ifEdit: #a,b,c,etc.
663	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
664	style=wx.TE_PROCESS_ENTER)
665	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
666	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
667	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
668	cellList.append(cellVal.GetId())
669	else: #volume
670	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
671	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
672	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
673	return cellSizer
674
675	def ElemSizer():
676
677	def OnIsotope(event):
678	Obj = event.GetEventObject()
679	item = Indx[Obj.GetId()]
680	isotope = Obj.GetValue()
681	generalData['Isotope'][item] = isotope
682	indx = generalData['AtomTypes'].index(item)
683	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
684	density,mattCoeff = G2mth.getDensity(generalData)
685	denSizer[1].SetValue('%.3f'%(density))
686	if denSizer[2]:
687	denSizer[2].SetValue('%.3f'%(mattCoeff))
688
689	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
690	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
691	for elem in generalData['AtomTypes']:
692	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
693	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
694	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
695	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
696	for elem in generalData['AtomTypes']:
697	choices = generalData['Isotopes'][elem].keys()
698	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
699	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
700	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
701	Indx[isoSel.GetId()] = elem
702	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
703	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
704	for elem in generalData['AtomTypes']:
705	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
706	style=wx.TE_READONLY)
707	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
708	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
709	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
710	for wt in generalData['AtomMass']:
711	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
712	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
713	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
714	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
715	for rad in generalData['BondRadii']:
716	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
717	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
718	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
719	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
720	for rad in generalData['AngleRadii']:
721	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
722	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
723	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
724	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
725	for rad in generalData['vdWRadii']:
726	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
727	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
728	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
729	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
730	for R,G,B in generalData['Color']:
731	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
732	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
733	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
734	return elemSizer
735
736	def DenSizer():
737
738	mass = G2mth.getMass(generalData)
739	density,mattCoeff = G2mth.getDensity(generalData)
740	denSizer = wx.BoxSizer(wx.HORIZONTAL)
741	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
742	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
743	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
744	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
745	mattTxt = None
746	if generalData['Type'] == 'macromolecular' and mass > 0.0:
747	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
748	0,wx.ALIGN_CENTER_VERTICAL)
749	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
750	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
751	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
752	return denSizer,denTxt,mattTxt
753
754	def PawleySizer():
755
756	def OnPawleyRef(event):
757	generalData['doPawley'] = pawlRef.GetValue()
758
759	def OnPawleyVal(event):
760	try:
761	dmin = float(pawlVal.GetValue())
762	if 0.25 <= dmin <= 20.:
763	generalData['Pawley dmin'] = dmin
764	except ValueError:
765	pass
766	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
767
768	def OnPawleyNegWt(event):
769	try:
770	wt = float(pawlNegWt.GetValue())
771	if 0. <= wt <= 1.:
772	generalData['Pawley neg wt'] = wt
773	except ValueError:
774	pass
775	pawlNegWt.SetValue("%.3g"%(generalData['Pawley neg wt'])) #reset in case of error
776
777	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
778	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
779	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
780	pawlRef.SetValue(generalData['doPawley'])
781	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
782	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
783	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
784	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
785	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
786	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
787	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
788	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
789	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.3g'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
790	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
791	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
792	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
793	return pawleySizer
794
795	def MapSizer():
796
797	def OnMapType(event):
798	Map['MapType'] = mapType.GetValue()
799
800	def OnRefList(event):
801	Map['RefList'] = refList.GetValue()
802
803	def OnResVal(event):
804	try:
805	res = float(mapRes.GetValue())
806	if 0.25 <= res <= 20.:
807	Map['Resolution'] = res
808	except ValueError:
809	pass
810	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
811
812	def OnCutOff(event):
813	try:
814	res = float(cutOff.GetValue())
815	if 10.0 <= res <= 100.:
816	Map['cutOff'] = res
817	except ValueError:
818	pass
819	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
820
821	#patch
822	if 'cutOff' not in Map:
823	Map['cutOff'] = 100.0
824	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
825	refList = data['Histograms'].keys()
826	if not generalData['AtomTypes']:
827	mapTypes = ['Patterson',]
828	Map['MapType'] = 'Patterson'
829	mapSizer = wx.BoxSizer(wx.VERTICAL)
830	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
831	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
832	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
833	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
834	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
835	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
836	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
837	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
838	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
839	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
840	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
841	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
842	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
843	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
844	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
845	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
846	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
847	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
848	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
849	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
850	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
851	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
852	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
853	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
854	return mapSizer
855
856	def FlipSizer():
857
858	def OnRefList(event):
859	Flip['RefList'] = refList.GetValue()
860
861	def OnNormElem(event):
862	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
863	if PE.ShowModal() == wx.ID_OK:
864	Flip['Norm element'] = PE.Elem.strip()
865	normElem.SetLabel(Flip['Norm element'])
866	PE.Destroy()
867
868	def OnResVal(event):
869	try:
870	res = float(flipRes.GetValue())
871	if 0.25 <= res <= 20.:
872	Flip['Resolution'] = res
873	except ValueError:
874	pass
875	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
876
877	def OnkFactor(event):
878	try:
879	res = float(kFactor.GetValue())
880	if 0.1 <= res <= 1.2:
881	Flip['k-factor'] = res
882	except ValueError:
883	pass
884	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
885
886	refList = data['Histograms'].keys()
887	flipSizer = wx.BoxSizer(wx.VERTICAL)
888	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
889	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
890	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
891	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
892	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
893	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
894	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
895	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
896	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
897	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
898	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
899	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
900	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
901	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
902	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
903	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
904	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
905	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
906	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
907	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
908	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
909	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
910	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
911	return flipSizer
912
913	General.DestroyChildren()
914	dataDisplay = wx.Panel(General)
915	mainSizer = wx.BoxSizer(wx.VERTICAL)
916	mainSizer.Add((5,5),0)
917	mainSizer.Add(NameSizer(),0)
918	mainSizer.Add((5,5),0)
919	mainSizer.Add(CellSizer(),0)
920	mainSizer.Add((5,5),0)
921
922	Indx = {}
923	denSizer = None
924	if len(generalData['AtomTypes']):
925	denSizer = DenSizer()
926	mainSizer.Add(denSizer[0])
927	mainSizer.Add((5,5),0)
928	mainSizer.Add(ElemSizer())
929
930	mainSizer.Add((5,5),0)
931	mainSizer.Add(PawleySizer())
932
933	mainSizer.Add((5,5),0)
934	mainSizer.Add(MapSizer())
935
936	mainSizer.Add((5,5),0)
937	mainSizer.Add(FlipSizer())
938
939	dataDisplay.SetSizer(mainSizer)
940	Size = mainSizer.Fit(G2frame.dataFrame)
941	Size[1] += 35 #compensate for status bar
942	dataDisplay.SetSize(Size)
943	G2frame.dataFrame.SetStatusText('')
944	G2frame.dataFrame.setSizePosLeft(Size)
945
946	################################################################################
947	##### Atom routines
948	################################################################################
949
950	def FillAtomsGrid():
951
952	G2frame.dataFrame.setSizePosLeft([700,300])
953	generalData = data['General']
954	atomData = data['Atoms']
955	DData = data['Drawing']
956	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
957	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATOMVIEWINSERT]
958	if atomData:
959	for item in Items:
960	G2frame.dataFrame.AtomsMenu.Enable(item,True)
961	else:
962	for item in Items:
963	G2frame.dataFrame.AtomsMenu.Enable(item,False)
964	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD]
965	if data['Drawing']['showABC']:
966	for item in Items:
967	G2frame.dataFrame.AtomsMenu.Enable(item,True)
968	else:
969	for item in Items:
970	G2frame.dataFrame.AtomsMenu.Enable(item,False)
971
972	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
973	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
974	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
975	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
976	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
977	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
978	if generalData['Type'] == 'magnetic':
979	colLabels += ['Mx','My','Mz']
980	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
981	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
982	elif generalData['Type'] == 'macromolecular':
983	colLabels = ['res no','residue','chain'] + colLabels
984	Types = [wg.GRID_VALUE_STRING,
985	wg.GRID_VALUE_CHOICE+AAchoice,
986	wg.GRID_VALUE_STRING] + Types
987	elif generalData['Type'] == 'modulated':
988	Types += []
989	colLabels += []
990
991	def RefreshAtomGrid(event):
992
993	r,c = event.GetRow(),event.GetCol()
994	if r < 0 and c < 0:
995	for row in range(Atoms.GetNumberRows()):
996	Atoms.SelectRow(row,True)
997	if r < 0: #double click on col label! Change all atoms!
998	sel = -1
999	noSkip = True
1000	if Atoms.GetColLabelValue(c) == 'refine':
1001	Type = generalData['Type']
1002	if Type in ['nuclear','macromolecular']:
1003	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1004	elif Type in ['magnetic',]:
1005	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1006	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1007	if dlg.ShowModal() == wx.ID_OK:
1008	sel = dlg.GetSelections()
1009	parms = ''
1010	for x in sel:
1011	parms += choice[x][0]
1012	dlg.Destroy()
1013	elif Atoms.GetColLabelValue(c) == 'I/A':
1014	choice = ['Isotropic','Anisotropic']
1015	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
1016	if dlg.ShowModal() == wx.ID_OK:
1017	sel = dlg.GetSelection()
1018	parms = choice[sel][0]
1019	dlg.Destroy()
1020	elif Atoms.GetColLabelValue(c) == 'Type':
1021	choice = generalData['AtomTypes']
1022	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
1023	if dlg.ShowModal() == wx.ID_OK:
1024	sel = dlg.GetSelection()
1025	parms = choice[sel]
1026	noSkip = False
1027	Atoms.ClearSelection()
1028	for row in range(Atoms.GetNumberRows()):
1029	if parms == atomData[row][c]:
1030	Atoms.SelectRow(row,True)
1031	dlg.Destroy()
1032	SetupGeneral()
1033	elif Atoms.GetColLabelValue(c) == 'residue':
1034	choice = []
1035	for r in range(Atoms.GetNumberRows()):
1036	if str(atomData[r][c]) not in choice:
1037	choice.append(str(atomData[r][c]))
1038	choice.sort()
1039	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
1040	if dlg.ShowModal() == wx.ID_OK:
1041	sel = dlg.GetSelection()
1042	parms = choice[sel]
1043	noSkip = False
1044	Atoms.ClearSelection()
1045	for row in range(Atoms.GetNumberRows()):
1046	if parms == atomData[row][c]:
1047	Atoms.SelectRow(row,True)
1048	dlg.Destroy()
1049	elif Atoms.GetColLabelValue(c) == 'res no':
1050	choice = []
1051	for r in range(Atoms.GetNumberRows()):
1052	if str(atomData[r][c]) not in choice:
1053	choice.append(str(atomData[r][c]))
1054	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
1055	if dlg.ShowModal() == wx.ID_OK:
1056	sel = dlg.GetSelection()
1057	parms = choice[sel]
1058	noSkip = False
1059	Atoms.ClearSelection()
1060	for row in range(Atoms.GetNumberRows()):
1061	if int(parms) == atomData[row][c]:
1062	Atoms.SelectRow(row,True)
1063	dlg.Destroy()
1064	elif Atoms.GetColLabelValue(c) == 'chain':
1065	choice = []
1066	for r in range(Atoms.GetNumberRows()):
1067	if atomData[r][c] not in choice:
1068	choice.append(atomData[r][c])
1069	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
1070	if dlg.ShowModal() == wx.ID_OK:
1071	sel = dlg.GetSelection()
1072	parms = choice[sel]
1073	noSkip = False
1074	Atoms.ClearSelection()
1075	for row in range(Atoms.GetNumberRows()):
1076	if parms == atomData[row][c]:
1077	Atoms.SelectRow(row,True)
1078	dlg.Destroy()
1079	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
1080	pass #& then change all 'I' atoms
1081	if sel >= 0 and noSkip:
1082	ui = colLabels.index('U11')
1083	us = colLabels.index('Uiso')
1084	ss = colLabels.index('site sym')
1085	for r in range(Atoms.GetNumberRows()):
1086	ID = atomData[r][-1]
1087	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
1088	if parms == 'A': #'I' --> 'A'
1089	Uiso = float(Atoms.GetCellValue(r,us))
1090	sytsym = atomData[r][ss]
1091	CSI = G2spc.GetCSuinel(sytsym)
1092	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
1093	atomData[r][us] = 0.0
1094	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
1095	for i in range(6):
1096	ci = ui+i
1097	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1098	if CSI[2][i]:
1099	Atoms.SetCellStyle(r,ci,WHITE,False)
1100	else: #'A' --> 'I'
1101	Uij = atomData[r][ui:ui+6]
1102	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
1103	atomData[r][us] = Uiso
1104	Atoms.SetCellStyle(r,us,WHITE,False)
1105	for i in range(6):
1106	ci = ui+i
1107	atomData[r][ci] = 0.0
1108	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1109	atomData[r][c] = parms
1110	if 'Atoms' in data['Drawing']:
1111	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1112	FillAtomsGrid()
1113
1114	def ChangeAtomCell(event):
1115
1116	def chkUij(Uij,CSI): #needs to do something!!!
1117	return Uij
1118
1119	r,c = event.GetRow(),event.GetCol()
1120	if r >= 0 and c >= 0:
1121	ID = atomData[r][-1]
1122	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1123	ci = colLabels.index('x')
1124	XYZ = atomData[r][ci:ci+3]
1125	if None in XYZ:
1126	XYZ = [0,0,0]
1127	SScol = colLabels.index('site sym')
1128	Mulcol = colLabels.index('mult')
1129	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1130	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1131	atomData[r][SScol] = Sytsym
1132	atomData[r][Mulcol] = Mult
1133	if atomData[r][colLabels.index('I/A')] == 'A':
1134	ui = colLabels.index('U11')
1135	CSI = G2spc.GetCSuinel(Sytsym)
1136	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1137	for i in range(6):
1138	ci = i+ui
1139	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1140	if CSI[2][i]:
1141	Atoms.SetCellStyle(r,ci,WHITE,False)
1142	SetupGeneral()
1143	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1144	if atomData[r][c] == 'I':
1145	Uij = atomData[r][c+2:c+8]
1146	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1147	Atoms.SetCellStyle(r,c+1,WHITE,False)
1148	Atoms.SetCellTextColour(r,c+1,BLACK)
1149	for i in range(6):
1150	ci = i+colLabels.index('U11')
1151	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1152	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1153	atomData[r][ci] = 0.0
1154	else:
1155	value = atomData[r][c+1]
1156	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1157	atomData[r][c+1] = 0.0
1158	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1159	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1160	for i in range(6):
1161	ci = i+colLabels.index('U11')
1162	atomData[r][ci] = value*CSI[3][i]
1163	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1164	Atoms.SetCellTextColour(r,ci,BLACK)
1165	if CSI[2][i]:
1166	Atoms.SetCellStyle(r,ci,WHITE,False)
1167	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1168	value = atomData[r][c]
1169	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1170	iUij = CSI[0][c-colLabels.index('U11')]
1171	for i in range(6):
1172	if iUij == CSI[0][i]:
1173	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1174	if 'Atoms' in data['Drawing']:
1175	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1176	FindBondsDraw()
1177
1178	def AtomTypeSelect(event):
1179	r,c = event.GetRow(),event.GetCol()
1180	if Atoms.GetColLabelValue(c) == 'Type':
1181	PE = G2elemGUI.PickElement(G2frame)
1182	if PE.ShowModal() == wx.ID_OK:
1183	if PE.Elem != 'None':
1184	atomData[r][c] = PE.Elem.strip()
1185	name = atomData[r][c]
1186	if len(name) in [2,4]:
1187	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1188	else:
1189	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1190	PE.Destroy()
1191	SetupGeneral()
1192	FillAtomsGrid()
1193	value = Atoms.GetCellValue(r,c)
1194	atomData[r][c] = value
1195	ID = atomData[r][-1]
1196	if 'Atoms' in data['Drawing']:
1197	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1198	SetupGeneral()
1199	else:
1200	event.Skip()
1201
1202	def RowSelect(event):
1203	r,c = event.GetRow(),event.GetCol()
1204	if r < 0 and c < 0:
1205	if Atoms.IsSelection():
1206	Atoms.ClearSelection()
1207	elif c < 0: #only row clicks
1208	if event.ControlDown():
1209	if r in Atoms.GetSelectedRows():
1210	Atoms.DeselectRow(r)
1211	else:
1212	Atoms.SelectRow(r,True)
1213	elif event.ShiftDown():
1214	for row in range(r+1):
1215	Atoms.SelectRow(row,True)
1216	else:
1217	Atoms.ClearSelection()
1218	Atoms.SelectRow(r,True)
1219
1220	def ChangeSelection(event):
1221	r,c = event.GetRow(),event.GetCol()
1222	if r < 0 and c < 0:
1223	Atoms.ClearSelection()
1224	if c < 0:
1225	if r in Atoms.GetSelectedRows():
1226	Atoms.DeselectRow(r)
1227	else:
1228	Atoms.SelectRow(r,True)
1229	if r < 0:
1230	if c in Atoms.GetSelectedCols():
1231	Atoms.DeselectCol(c)
1232	else:
1233	Atoms.SelectCol(c,True)
1234
1235	SGData = data['General']['SGData']
1236	G2frame.dataFrame.SetStatusText('')
1237	if SGData['SGPolax']:
1238	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1239	table = []
1240	rowLabels = []
1241	for i,atom in enumerate(atomData):
1242	table.append(atom)
1243	rowLabels.append(str(i))
1244	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1245	Atoms.SetTable(atomTable, True)
1246	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1247	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1248	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1249	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1250	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1251	Atoms.SetMargins(0,0)
1252	Atoms.AutoSizeColumns(False)
1253	colType = colLabels.index('Type')
1254	colSS = colLabels.index('site sym')
1255	colX = colLabels.index('x')
1256	colIA = colLabels.index('I/A')
1257	colU11 = colLabels.index('U11')
1258	colUiso = colLabels.index('Uiso')
1259	attr = wx.grid.GridCellAttr()
1260	attr.SetEditor(GridFractionEditor(Atoms))
1261	for c in range(colX,colX+3):
1262	Atoms.SetColAttr(c, attr)
1263	for i in range(colU11-1,colU11+6):
1264	Atoms.SetColSize(i,50)
1265	for row in range(Atoms.GetNumberRows()):
1266	Atoms.SetReadOnly(row,colType,True)
1267	Atoms.SetReadOnly(row,colSS,True) #site sym
1268	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1269	if Atoms.GetCellValue(row,colIA) == 'A':
1270	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1271	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1272	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1273	for i in range(6):
1274	ci = colU11+i
1275	Atoms.SetCellTextColour(row,ci,BLACK)
1276	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1277	if CSI[2][i]:
1278	Atoms.SetCellStyle(row,ci,WHITE,False)
1279	else:
1280	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1281	Atoms.SetCellTextColour(row,colUiso,BLACK)
1282	for i in range(6):
1283	ci = colU11+i
1284	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1285	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1286
1287	def OnAtomAdd(event):
1288	AtomAdd(0,0,0)
1289	FillAtomsGrid()
1290	event.StopPropagation()
1291
1292	def OnAtomViewAdd(event):
1293	try:
1294	drawData = data['Drawing']
1295	x,y,z = drawData['viewPoint'][0]
1296	AtomAdd(x,y,z)
1297	except:
1298	AtomAdd(0,0,0)
1299	FillAtomsGrid()
1300	event.StopPropagation()
1301
1302	def AtomAdd(x,y,z,El='H'):
1303	atomData = data['Atoms']
1304	generalData = data['General']
1305	Ncol = Atoms.GetNumberCols()
1306	atId = ran.randint(0,sys.maxint)
1307	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1308	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1309	if generalData['Type'] == 'macromolecular':
1310	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1311	elif generalData['Type'] == 'nuclear':
1312	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1313	elif generalData['Type'] == 'magnetic':
1314	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1315	SetupGeneral()
1316	if 'Atoms' in data['Drawing']:
1317	DrawAtomAdd(data['Drawing'],atomData[-1])
1318	G2plt.PlotStructure(G2frame,data)
1319
1320	def OnAtomInsert(event):
1321	AtomInsert(0,0,0)
1322	FillAtomsGrid()
1323	event.StopPropagation()
1324
1325	def OnAtomViewInsert(event):
1326	if 'Drawing' in data:
1327	drawData = data['Drawing']
1328	x,y,z = drawData['viewPoint'][0]
1329	AtomAdd(x,y,z)
1330	FillAtomsGrid()
1331	event.StopPropagation()
1332
1333	def AtomInsert(x,y,z):
1334	indx = Atoms.GetSelectedRows()
1335	if indx:
1336	indx = indx[0]
1337	atomData = data['Atoms']
1338	generalData = data['General']
1339	Ncol = Atoms.GetNumberCols()
1340	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1341	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1342	atId = ran.randint(0,sys.maxint)
1343	if generalData['Type'] == 'macromolecular':
1344	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1345	elif generalData['Type'] == 'nuclear':
1346	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1347	elif generalData['Type'] == 'magnetic':
1348	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])
1349	SetupGeneral()
1350
1351	def AtomDelete(event):
1352	indx = Atoms.GetSelectedRows()
1353	IDs = []
1354	if indx:
1355	atomData = data['Atoms']
1356	indx.reverse()
1357	for ind in indx:
1358	atom = atomData[ind]
1359	IDs.append(atom[-1])
1360	del atomData[ind]
1361	if 'Atoms' in data['Drawing']:
1362	DrawAtomsDeleteByIDs(IDs)
1363	wx.CallAfter(FillAtomsGrid)
1364	G2plt.PlotStructure(G2frame,data)
1365	SetupGeneral()
1366	event.StopPropagation()
1367
1368	def AtomRefine(event):
1369	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1370	c = colLabels.index('refine')
1371	indx = Atoms.GetSelectedRows()
1372	if indx:
1373	atomData = data['Atoms']
1374	generalData = data['General']
1375	Type = generalData['Type']
1376	if Type in ['nuclear','macromolecular']:
1377	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1378	elif Type == 'magnetic':
1379	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1380	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1381	if dlg.ShowModal() == wx.ID_OK:
1382	sel = dlg.GetSelections()
1383	parms = ''
1384	for x in sel:
1385	parms += choice[x][0]
1386	for r in indx:
1387	atomData[r][c] = parms
1388	Atoms.ForceRefresh()
1389	dlg.Destroy()
1390
1391	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1392	indx = Atoms.GetSelectedRows()
1393	if indx:
1394	atomData = data['Atoms']
1395	generalData = data['General']
1396	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1397	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1398	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1399	if dlg.ShowModal() == wx.ID_OK:
1400	sel = dlg.GetSelection()
1401	parm = choices[sel]
1402	cid = colLabels.index(parm)
1403	dlg.Destroy()
1404	if parm in ['Type']:
1405	dlg = G2elemGUI.PickElement(G2frame)
1406	if dlg.ShowModal() == wx.ID_OK:
1407	if dlg.Elem not in ['None']:
1408	El = dlg.Elem.strip()
1409	for r in indx:
1410	atomData[r][cid] = El
1411	if len(El) in [2,4]:
1412	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1413	else:
1414	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1415	SetupGeneral()
1416	if 'Atoms' in data['Drawing']:
1417	for r in indx:
1418	ID = atomData[r][-1]
1419	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1420	FillAtomsGrid()
1421	dlg.Destroy()
1422	elif parm in ['Name',]:
1423	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1424	wx.YES_NO \| wx.ICON_QUESTION)
1425	try:
1426	result = dlg.ShowModal()
1427	if result == wx.ID_YES:
1428	for r in indx:
1429	El = atomData[r][cid+1]
1430	if len(El) in [2,4]:
1431	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1432	else:
1433	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1434	FillAtomsGrid()
1435	finally:
1436	dlg.Destroy()
1437
1438	elif parm in ['I/A']:
1439	choices = ['Isotropic','Anisotropic']
1440	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1441	if dlg.ShowModal() == wx.ID_OK:
1442	sel = dlg.GetSelection()
1443	parm = choices[sel][0]
1444	for r in indx:
1445	atomData[r][cid] = parm
1446	FillAtomsGrid()
1447	dlg.Destroy()
1448	elif parm in ['frac','Uiso']:
1449	limits = [0.,1.]
1450	val = 1.0
1451	if parm in ['Uiso']:
1452	limits = [0.,0.25]
1453	val = 0.01
1454	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1455	if dlg.ShowModal() == wx.ID_OK:
1456	parm = dlg.GetValue()
1457	for r in indx:
1458	atomData[r][cid] = parm
1459	SetupGeneral()
1460	FillAtomsGrid()
1461	dlg.Destroy()
1462	elif parm in ['x','y','z']:
1463	limits = [-1.,1.]
1464	val = 0.
1465	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1466	if dlg.ShowModal() == wx.ID_OK:
1467	parm = dlg.GetValue()
1468	for r in indx:
1469	atomData[r][cid] += parm
1470	SetupGeneral()
1471	FillAtomsGrid()
1472	dlg.Destroy()
1473
1474	def AtomTransform(event):
1475	indx = Atoms.GetSelectedRows()
1476	if indx:
1477	generalData = data['General']
1478	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1479	cx = colLabels.index('x')
1480	cuia = colLabels.index('I/A')
1481	cuij = colLabels.index('U11')
1482	css = colLabels.index('site sym')
1483	atomData = data['Atoms']
1484	generalData = data['General']
1485	SGData = generalData['SGData']
1486	dlg = SymOpDialog(G2frame,SGData,True,True)
1487	try:
1488	if dlg.ShowModal() == wx.ID_OK:
1489	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1490	Cell = np.array(Cell)
1491	cent = SGData['SGCen'][Cent]
1492	M,T = SGData['SGOps'][Opr]
1493	for ind in indx:
1494	XYZ = np.array(atomData[ind][cx:cx+3])
1495	XYZ = np.inner(M,XYZ)+T
1496	if Inv:
1497	XYZ = -XYZ
1498	XYZ = XYZ+cent+Cell
1499	if Force:
1500	XYZ = G2spc.MoveToUnitCell(XYZ)
1501	if New:
1502	atom = copy.copy(atomData[ind])
1503	else:
1504	atom = atomData[ind]
1505	atom[cx:cx+3] = XYZ
1506	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1507	if atom[cuia] == 'A':
1508	Uij = atom[cuij:cuij+6]
1509	U = G2spc.Uij2U(Uij)
1510	U = np.inner(np.inner(M,U),M)
1511	Uij = G2spc.U2Uij(U)
1512	atom[cuij:cuij+6] = Uij
1513	if New:
1514	atomData.append(atom)
1515	finally:
1516	dlg.Destroy()
1517	Atoms.ClearSelection()
1518	if New:
1519	FillAtomsGrid()
1520	else:
1521	Atoms.ForceRefresh()
1522
1523	def OnDistAngle(event):
1524	indx = Atoms.GetSelectedRows()
1525	Oxyz = []
1526	xyz = []
1527	DisAglData = {}
1528	DisAglCtls = {}
1529	if indx:
1530	generalData = data['General']
1531	DisAglData['OrigIndx'] = indx
1532	if 'DisAglCtls' in generalData:
1533	DisAglCtls = generalData['DisAglCtls']
1534	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1535	if dlg.ShowModal() == wx.ID_OK:
1536	DisAglCtls = dlg.GetData()
1537	dlg.Destroy()
1538	generalData['DisAglCtls'] = DisAglCtls
1539	atomData = data['Atoms']
1540	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1541	cx = colLabels.index('x')
1542	cn = colLabels.index('Name')
1543	for i,atom in enumerate(atomData):
1544	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1545	if i in indx:
1546	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1547	DisAglData['OrigAtoms'] = Oxyz
1548	DisAglData['TargAtoms'] = xyz
1549	generalData = data['General']
1550	DisAglData['SGData'] = generalData['SGData']
1551	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1552	if 'pId' in data:
1553	DisAglData['pId'] = data['pId']
1554	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1555	G2str.DistAngle(DisAglCtls,DisAglData)
1556
1557	################################################################################
1558	#Structure drawing GUI stuff
1559	################################################################################
1560
1561	def SetupDrawingData():
1562	generalData = data['General']
1563	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1564	atomData = data['Atoms']
1565	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1566	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1567	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1568	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1569	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1570	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1571	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1572	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1573	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1574	'bondList':{},'viewDir':[1,0,0]}
1575	V0 = np.array([0,0,1])
1576	V = np.inner(Amat,V0)
1577	V /= np.sqrt(np.sum(V**2))
1578	A = np.arccos(np.sum(V*V0))
1579	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1580	try:
1581	drawingData = data['Drawing']
1582	except KeyError:
1583	data['Drawing'] = {}
1584	drawingData = data['Drawing']
1585	if not drawingData: #fill with defaults if empty
1586	drawingData.update(defaultDrawing)
1587	if 'Zstep' not in drawingData:
1588	drawingData['Zstep'] = 0.5
1589	if 'contourLevel' not in drawingData:
1590	drawingData['contourLevel'] = 1.
1591	if 'viewDir' not in drawingData:
1592	drawingData['viewDir'] = [0,0,1]
1593	if 'Quaternion' not in drawingData:
1594	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1595	cx,ct,cs,ci = [0,0,0,0]
1596	if generalData['Type'] == 'nuclear':
1597	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1598	elif generalData['Type'] == 'macromolecular':
1599	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1600	elif generalData['Type'] == 'magnetic':
1601	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1602	# elif generalData['Type'] == 'modulated':
1603	# ????? for future
1604	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1605	if not drawingData.get('Atoms'):
1606	for atom in atomData:
1607	DrawAtomAdd(drawingData,atom)
1608	data['Drawing'] = drawingData
1609
1610	def MakeDrawAtom(atom,oldatom=None):
1611	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1612	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1613	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1614	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1615	generalData = data['General']
1616	SGData = generalData['SGData']
1617	if generalData['Type'] == 'nuclear':
1618	if oldatom:
1619	opr = oldatom[5]
1620	if atom[9] == 'A':
1621	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1622	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1623	else:
1624	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1625	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1626	else:
1627	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1628	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1629	ct,cs = [1,8] #type & color
1630	elif generalData['Type'] == 'macromolecular':
1631	try:
1632	oneLetter = AA3letter.index(atom[1])
1633	except ValueError:
1634	oneLetter = -1
1635	atomInfo = [[atom[1].strip()+atom[0],]+
1636	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1637	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1638	ct,cs = [4,11] #type & color
1639	elif generalData['Type'] == 'magnetic':
1640	if oldatom:
1641	atomInfo = [atom[:2]+oldatom[3:]][0]
1642	else:
1643	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1644	ct,cs = [1,8] #type & color
1645	# elif generalData['Type'] == 'modulated':
1646	# ????? for future
1647	atNum = generalData['AtomTypes'].index(atom[ct])
1648	atomInfo[cs] = list(generalData['Color'][atNum])
1649	return atomInfo
1650
1651	def DrawAtomAdd(drawingData,atom):
1652	drawingData['Atoms'].append(MakeDrawAtom(atom))
1653
1654	def DrawAtomsReplaceByID(drawingData,atom,ID):
1655	IDs = [ID,]
1656	atomData = drawingData['Atoms']
1657	indx = FindAtomIndexByIDs(atomData,IDs)
1658	for ind in indx:
1659	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1660
1661	def OnRestraint(event):
1662	indx = drawAtoms.GetSelectedRows()
1663	restData = G2frame.PatternTree.GetItemPyData(
1664	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1665	drawingData = data['Drawing']
1666	generalData = data['General']
1667	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1668	cx,ct,cs,ci = drawingData['atomPtrs']
1669	atomData = drawingData['Atoms']
1670	atNames = []
1671	atXYZ = []
1672	atSymOp = []
1673	atIndx = []
1674	for item in indx:
1675	atNames.append(atomData[item][ct-1])
1676	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1677	atSymOp.append(atomData[item][cs-1])
1678	atIndx.append(atomData[item][ci])
1679	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1680	try:
1681	bondData = restData[PhaseName]['Bond']
1682	except KeyError:
1683	bondData = {'wtFactor':1.0,'Bonds':[]}
1684	restData[PhaseName] = {}
1685	restData[PhaseName]['Bond'] = bondData
1686	dist = G2mth.getRestDist(atXYZ,Amat)
1687	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1688	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1689	try:
1690	angleData = restData[PhaseName]['Angle']
1691	except KeyError:
1692	angleData = {'wtFactor':1.0,'Angles':[]}
1693	restData[PhaseName] = {}
1694	restData[PhaseName]['Angle'] = angleData
1695	angle = G2mth.getRestAngle(atXYZ,Amat)
1696	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1697	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1698	try:
1699	planeData = restData[PhaseName]['Plane']
1700	except KeyError:
1701	planeData = {'wtFactor':1.0,'Planes':[]}
1702	restData[PhaseName] = {}
1703	restData[PhaseName]['Plane'] = planeData
1704	plane = G2mth.getRestPlane(atXYZ,Amat)
1705	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1706	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1707	try:
1708	chiralData = restData[PhaseName]['Chiral']
1709	except KeyError:
1710	chiralData = {'wtFactor':1.0,'Volumes':[]}
1711	restData[PhaseName] = {}
1712	restData[PhaseName]['Chiral'] = chiralData
1713	volume = G2mth.getRestChiral(atXYZ,Amat)
1714	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1715	else:
1716	print '**** ERROR wrong number of atoms selected for this restraint'
1717	return
1718	G2frame.PatternTree.SetItemPyData(
1719	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1720
1721	################################################################################
1722	##### Atom draw routines
1723	################################################################################
1724
1725	def UpdateDrawAtoms():
1726	G2frame.dataFrame.SetStatusText('')
1727	generalData = data['General']
1728	SetupDrawingData()
1729	drawingData = data['Drawing']
1730	cx,ct,cs,ci = drawingData['atomPtrs']
1731	atomData = drawingData['Atoms']
1732	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1733	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1734	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1735	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1736	labelChoice = [' ','type','name','number']
1737	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1738	if generalData['Type'] == 'macromolecular':
1739	colLabels = ['Residue','1-letter','Chain'] + colLabels
1740	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1741	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1742	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1743	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1744	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1745	# elif generalData['Type'] == 'modulated':
1746	# Types += []
1747	# colLabels += []
1748
1749	def RefreshAtomGrid(event):
1750
1751	def SetChoice(name,c,n=0):
1752	choice = []
1753	for r in range(len(atomData)):
1754	if n:
1755	srchStr = str(atomData[r][c][:n])
1756	else:
1757	srchStr = str(atomData[r][c])
1758	if srchStr not in choice:
1759	if n:
1760	choice.append(str(atomData[r][c][:n]))
1761	else:
1762	choice.append(str(atomData[r][c]))
1763	choice.sort()
1764
1765	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1766	if dlg.ShowModal() == wx.ID_OK:
1767	sel = dlg.GetSelections()
1768	parms = []
1769	for x in sel:
1770	parms.append(choice[x])
1771	noSkip = False
1772	drawAtoms.ClearSelection()
1773	drawingData['selectedAtoms'] = []
1774	for row in range(len(atomData)):
1775	test = atomData[row][c]
1776	if n:
1777	test = test[:n]
1778	if test in parms:
1779	drawAtoms.SelectRow(row,True)
1780	drawingData['selectedAtoms'].append(row)
1781	G2plt.PlotStructure(G2frame,data)
1782	dlg.Destroy()
1783
1784	r,c = event.GetRow(),event.GetCol()
1785	if r < 0 and c < 0:
1786	for row in range(drawAtoms.GetNumberRows()):
1787	drawingData['selectedAtoms'].append(row)
1788	drawAtoms.SelectRow(row,True)
1789	elif r < 0: #dclick on col label
1790	sel = -1
1791	Parms = False
1792	noSkip = True
1793	if drawAtoms.GetColLabelValue(c) == 'Style':
1794	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1795	if dlg.ShowModal() == wx.ID_OK:
1796	sel = dlg.GetSelection()
1797	parms = styleChoice[sel]
1798	for r in range(len(atomData)):
1799	atomData[r][c] = parms
1800	drawAtoms.SetCellValue(r,c,parms)
1801	FindBondsDraw()
1802	G2plt.PlotStructure(G2frame,data)
1803	dlg.Destroy()
1804	elif drawAtoms.GetColLabelValue(c) == 'Label':
1805	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1806	if dlg.ShowModal() == wx.ID_OK:
1807	sel = dlg.GetSelection()
1808	parms = labelChoice[sel]
1809	for r in range(len(atomData)):
1810	atomData[r][c] = parms
1811	drawAtoms.SetCellValue(r,c,parms)
1812	dlg.Destroy()
1813	elif drawAtoms.GetColLabelValue(c) == 'Color':
1814	dlg = wx.ColourDialog(G2frame)
1815	if dlg.ShowModal() == wx.ID_OK:
1816	color = dlg.GetColourData().GetColour()
1817	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1818	attr.SetReadOnly(True)
1819	attr.SetBackgroundColour(color)
1820	for r in range(len(atomData)):
1821	atomData[r][c] = color
1822	drawingData['Atoms'][r][c] = color
1823	drawAtoms.SetAttr(r,c,attr)
1824	UpdateDrawAtoms()
1825	dlg.Destroy()
1826	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1827	SetChoice('Residue',c,3)
1828	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1829	SetChoice('1-letter',c,1)
1830	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1831	SetChoice('Chain',c)
1832	elif drawAtoms.GetColLabelValue(c) == 'Name':
1833	SetChoice('Name',c)
1834	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1835	SetChoice('Name',c)
1836	elif drawAtoms.GetColLabelValue(c) == 'Type':
1837	SetChoice('Type',c)
1838	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1839	drawAtoms.ClearSelection()
1840	else:
1841	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1842	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1843	FindBondsDraw()
1844	elif drawAtoms.GetColLabelValue(c) == 'Color':
1845	dlg = wx.ColourDialog(G2frame)
1846	if dlg.ShowModal() == wx.ID_OK:
1847	color = dlg.GetColourData().GetColour()
1848	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1849	attr.SetReadOnly(True)
1850	attr.SetBackgroundColour(color)
1851	atomData[r][c] = color
1852	drawingData['Atoms'][r][c] = color
1853	drawAtoms.SetAttr(i,cs+2,attr)
1854	dlg.Destroy()
1855	UpdateDrawAtoms()
1856	G2plt.PlotStructure(G2frame,data)
1857
1858	def RowSelect(event):
1859	r,c = event.GetRow(),event.GetCol()
1860	if r < 0 and c < 0:
1861	if drawAtoms.IsSelection():
1862	drawAtoms.ClearSelection()
1863	elif c < 0: #only row clicks
1864	if event.ControlDown():
1865	if r in drawAtoms.GetSelectedRows():
1866	drawAtoms.DeselectRow(r)
1867	else:
1868	drawAtoms.SelectRow(r,True)
1869	elif event.ShiftDown():
1870	for row in range(r+1):
1871	drawAtoms.SelectRow(row,True)
1872	else:
1873	drawAtoms.ClearSelection()
1874	drawAtoms.SelectRow(r,True)
1875	drawingData['selectedAtoms'] = []
1876	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1877	G2plt.PlotStructure(G2frame,data)
1878
1879	table = []
1880	rowLabels = []
1881	for i,atom in enumerate(drawingData['Atoms']):
1882	table.append(atom[:colLabels.index('I/A')+1])
1883	rowLabels.append(str(i))
1884
1885	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1886	drawAtoms.SetTable(atomTable, True)
1887	drawAtoms.SetMargins(0,0)
1888	drawAtoms.AutoSizeColumns(True)
1889	drawAtoms.SetColSize(colLabels.index('Style'),80)
1890	drawAtoms.SetColSize(colLabels.index('Color'),50)
1891	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1892	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1893	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1894	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1895	for i,atom in enumerate(drawingData['Atoms']):
1896	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1897	attr.SetReadOnly(True)
1898	attr.SetBackgroundColour(atom[cs+2])
1899	drawAtoms.SetAttr(i,cs+2,attr)
1900	drawAtoms.SetCellValue(i,cs+2,'')
1901	indx = drawingData['selectedAtoms']
1902	if indx:
1903	for r in range(len(atomData)):
1904	if r in indx:
1905	drawAtoms.SelectRow(r)
1906	for c in range(len(colLabels)):
1907	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1908	attr.SetReadOnly(True)
1909	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1910	if colLabels[c] not in ['Style','Label','Color']:
1911	drawAtoms.SetColAttr(c,attr)
1912	G2frame.dataFrame.setSizePosLeft([600,300])
1913
1914	FindBondsDraw()
1915	drawAtoms.ClearSelection()
1916	G2plt.PlotStructure(G2frame,data)
1917
1918	def DrawAtomStyle(event):
1919	indx = drawAtoms.GetSelectedRows()
1920	if indx:
1921	generalData = data['General']
1922	atomData = data['Drawing']['Atoms']
1923	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1924	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1925	if generalData['Type'] == 'macromolecular':
1926	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1927	'backbone','ribbons','schematic']
1928	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1929	if dlg.ShowModal() == wx.ID_OK:
1930	sel = dlg.GetSelection()
1931	parms = styleChoice[sel]
1932	for r in indx:
1933	atomData[r][cs] = parms
1934	drawAtoms.SetCellValue(r,cs,parms)
1935	dlg.Destroy()
1936	FindBondsDraw()
1937	drawAtoms.ClearSelection()
1938	G2plt.PlotStructure(G2frame,data)
1939
1940	def DrawAtomLabel(event):
1941	indx = drawAtoms.GetSelectedRows()
1942	if indx:
1943	generalData = data['General']
1944	atomData = data['Drawing']['Atoms']
1945	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1946	styleChoice = [' ','type','name','number']
1947	if generalData['Type'] == 'macromolecular':
1948	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1949	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1950	if dlg.ShowModal() == wx.ID_OK:
1951	sel = dlg.GetSelection()
1952	parms = styleChoice[sel]
1953	for r in indx:
1954	atomData[r][cs+1] = parms
1955	drawAtoms.SetCellValue(r,cs+1,parms)
1956	dlg.Destroy()
1957	drawAtoms.ClearSelection()
1958	G2plt.PlotStructure(G2frame,data)
1959
1960	def DrawAtomColor(event):
1961
1962	indx = drawAtoms.GetSelectedRows()
1963	if indx:
1964	if len(indx) > 1:
1965	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1966	else:
1967	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1968	generalData = data['General']
1969	atomData = data['Drawing']['Atoms']
1970	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1971	atmColors = []
1972	atmTypes = []
1973	for r in indx:
1974	if atomData[r][cs+2] not in atmColors:
1975	atmColors.append(atomData[r][cs+2])
1976	atmTypes.append(atomData[r][ct])
1977	if len(atmColors) > 16:
1978	break
1979	colors = wx.ColourData()
1980	colors.SetChooseFull(True)
1981	dlg = wx.ColourDialog(G2frame)
1982	if dlg.ShowModal() == wx.ID_OK:
1983	for i in range(len(atmColors)):
1984	atmColors[i] = dlg.GetColourData().GetColour()
1985	colorDict = dict(zip(atmTypes,atmColors))
1986	for r in indx:
1987	color = colorDict[atomData[r][ct]]
1988	atomData[r][cs+2] = color
1989	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1990	attr.SetBackgroundColour(color)
1991	drawAtoms.SetAttr(r,cs+2,attr)
1992	data['Drawing']['Atoms'][r][cs+2] = color
1993	drawAtoms.ClearSelection()
1994	dlg.Destroy()
1995	G2frame.dataFrame.SetStatusText('')
1996	G2plt.PlotStructure(G2frame,data)
1997
1998	def ResetAtomColors(event):
1999	generalData = data['General']
2000	atomData = data['Drawing']['Atoms']
2001	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2002	for atom in atomData:
2003	atNum = generalData['AtomTypes'].index(atom[ct])
2004	atom[cs+2] = list(generalData['Color'][atNum])
2005	UpdateDrawAtoms()
2006	drawAtoms.ClearSelection()
2007	G2plt.PlotStructure(G2frame,data)
2008
2009	def SetViewPoint(event):
2010	indx = drawAtoms.GetSelectedRows()
2011	if indx:
2012	atomData = data['Drawing']['Atoms']
2013	cx = data['Drawing']['atomPtrs'][0]
2014	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2015	drawAtoms.ClearSelection() #do I really want to do this?
2016	G2plt.PlotStructure(G2frame,data)
2017
2018	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2019	cx = data['Drawing']['atomPtrs'][0]
2020	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2021	return False
2022	else:
2023	return True
2024
2025	def AddSymEquiv(event):
2026	indx = drawAtoms.GetSelectedRows()
2027	indx.sort()
2028	if indx:
2029	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2030	cx = colLabels.index('x')
2031	cuia = colLabels.index('I/A')
2032	cuij = cuia+2
2033	atomData = data['Drawing']['Atoms']
2034	generalData = data['General']
2035	SGData = generalData['SGData']
2036	dlg = SymOpDialog(G2frame,SGData,False,True)
2037	try:
2038	if dlg.ShowModal() == wx.ID_OK:
2039	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2040	Cell = np.array(Cell)
2041	cent = SGData['SGCen'][Cent]
2042	M,T = SGData['SGOps'][Opr]
2043	for ind in indx:
2044	XYZ = np.array(atomData[ind][cx:cx+3])
2045	XYZ = np.inner(M,XYZ)+T
2046	if Inv:
2047	XYZ = -XYZ
2048	XYZ = XYZ+cent+Cell
2049	if Force:
2050	XYZ = G2spc.MoveToUnitCell(XYZ)
2051	if noDuplicate(XYZ,atomData):
2052	atom = copy.copy(atomData[ind])
2053	atom[cx:cx+3] = XYZ
2054	atomOp = atom[cx+3]
2055	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2056	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2057	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2058	if atom[cuia] == 'A':
2059	Uij = atom[cuij:cuij+6]
2060	U = G2spc.Uij2U(Uij)
2061	U = np.inner(np.inner(M,U),M)
2062	Uij = G2spc.U2Uij(U)
2063	atom[cuij:cuij+6] = Uij
2064	atomData.append(atom)
2065	finally:
2066	dlg.Destroy()
2067	UpdateDrawAtoms()
2068	drawAtoms.ClearSelection()
2069	G2plt.PlotStructure(G2frame,data)
2070
2071	def TransformSymEquiv(event):
2072	indx = drawAtoms.GetSelectedRows()
2073	indx.sort()
2074	if indx:
2075	atomData = data['Drawing']['Atoms']
2076	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2077	cx = colLabels.index('x')
2078	cuia = colLabels.index('I/A')
2079	cuij = cuia+2
2080	atomData = data['Drawing']['Atoms']
2081	generalData = data['General']
2082	SGData = generalData['SGData']
2083	dlg = SymOpDialog(G2frame,SGData,False,True)
2084	try:
2085	if dlg.ShowModal() == wx.ID_OK:
2086	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2087	Cell = np.array(Cell)
2088	cent = SGData['SGCen'][Cent]
2089	M,T = SGData['SGOps'][Opr]
2090	for ind in indx:
2091	XYZ = np.array(atomData[ind][cx:cx+3])
2092	XYZ = np.inner(M,XYZ)+T
2093	if Inv:
2094	XYZ = -XYZ
2095	XYZ = XYZ+cent+Cell
2096	if Force:
2097	XYZ = G2spc.MoveToUnitCell(XYZ)
2098	atom = atomData[ind]
2099	atom[cx:cx+3] = XYZ
2100	atomOp = atom[cx+3]
2101	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2102	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2103	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2104	if atom[cuia] == 'A':
2105	Uij = atom[cuij:cuij+6]
2106	U = G2spc.Uij2U(Uij)
2107	U = np.inner(np.inner(M,U),M)
2108	Uij = G2spc.U2Uij(U)
2109	atom[cuij:cuij+6] = Uij
2110	data['Drawing']['Atoms'] = atomData
2111	finally:
2112	dlg.Destroy()
2113	UpdateDrawAtoms()
2114	drawAtoms.ClearSelection()
2115	G2plt.PlotStructure(G2frame,data)
2116
2117	def FillCoordSphere(event):
2118	generalData = data['General']
2119	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2120	radii = generalData['BondRadii']
2121	atomTypes = generalData['AtomTypes']
2122	try:
2123	indH = atomTypes.index('H')
2124	radii[indH] = 0.5
2125	except:
2126	pass
2127	indx = drawAtoms.GetSelectedRows()
2128	if indx:
2129	indx.sort()
2130	atomData = data['Drawing']['Atoms']
2131	numAtoms = len(atomData)
2132	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2133	generalData = data['General']
2134	SGData = generalData['SGData']
2135	cellArray = G2lat.CellBlock(1)
2136	wx.BeginBusyCursor()
2137	try:
2138	for ind in indx:
2139	atomA = atomData[ind]
2140	xyzA = np.array(atomA[cx:cx+3])
2141	indA = atomTypes.index(atomA[ct])
2142	for atomB in atomData[:numAtoms]:
2143	indB = atomTypes.index(atomB[ct])
2144	sumR = radii[indA]+radii[indB]
2145	xyzB = np.array(atomB[cx:cx+3])
2146	for xyz in cellArray+xyzB:
2147	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2148	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2149	if noDuplicate(xyz,atomData):
2150	oprB = atomB[cx+3]
2151	C = xyz-xyzB
2152	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2153	newAtom = atomB[:]
2154	newAtom[cx:cx+3] = xyz
2155	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2156	atomData.append(newAtom)
2157	finally:
2158	wx.EndBusyCursor()
2159	data['Drawing']['Atoms'] = atomData
2160	UpdateDrawAtoms()
2161	drawAtoms.ClearSelection()
2162	G2plt.PlotStructure(G2frame,data)
2163
2164	def FillUnitCell(event):
2165	indx = drawAtoms.GetSelectedRows()
2166	indx.sort()
2167	if indx:
2168	atomData = data['Drawing']['Atoms']
2169	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2170	cx = colLabels.index('x')
2171	cuia = colLabels.index('I/A')
2172	cuij = cuia+2
2173	generalData = data['General']
2174	SGData = generalData['SGData']
2175	wx.BeginBusyCursor()
2176	try:
2177	for ind in indx:
2178	atom = atomData[ind]
2179	XYZ = np.array(atom[cx:cx+3])
2180	if atom[cuia] == 'A':
2181	Uij = atom[cuij:cuij+6]
2182	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2183	for item in result:
2184	atom = copy.copy(atomData[ind])
2185	atom[cx:cx+3] = item[0]
2186	atom[cx+3] = str(item[2])+'+' \
2187	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2188	atom[cuij:cuij+6] = item[1]
2189	Opp = G2spc.Opposite(item[0])
2190	for xyz in Opp:
2191	if noDuplicate(xyz,atomData):
2192	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2193	cell = '1'+'+'+ \
2194	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2195	atom[cx:cx+3] = xyz
2196	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2197	atomData.append(atom[:])
2198	else:
2199	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2200	for item in result:
2201	atom = copy.copy(atomData[ind])
2202	atom[cx:cx+3] = item[0]
2203	atom[cx+3] = str(item[1])+'+' \
2204	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2205	Opp = G2spc.Opposite(item[0])
2206	for xyz in Opp:
2207	if noDuplicate(xyz,atomData):
2208	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2209	cell = '1'+'+'+ \
2210	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2211	atom[cx:cx+3] = xyz
2212	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2213	atomData.append(atom[:])
2214	data['Drawing']['Atoms'] = atomData
2215	finally:
2216	wx.EndBusyCursor()
2217	UpdateDrawAtoms()
2218	drawAtoms.ClearSelection()
2219	G2plt.PlotStructure(G2frame,data)
2220
2221	def FindBondsToo(): #works but slow for large structures - keep as reference
2222	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2223	atomData = data['Drawing']['Atoms']
2224	generalData = data['General']
2225	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2226	radii = generalData['BondRadii']
2227	atomTypes = generalData['AtomTypes']
2228	try:
2229	indH = atomTypes.index('H')
2230	radii[indH] = 0.5
2231	except:
2232	pass
2233	for atom in atomData:
2234	atom[-1] = []
2235	Atoms = []
2236	for i,atom in enumerate(atomData):
2237	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2238	for atomA in Atoms:
2239	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2240	for atomB in Atoms:
2241	Dx = atomB[1]-atomA[1]
2242	DX = np.inner(Amat,Dx)
2243	dist = np.sqrt(np.sum(DX**2))
2244	sumR = atomA[3]+atomB[3]
2245	if 0.5 < dist <= 0.85*sumR:
2246	i = atomA[0]
2247	if atomA[2] == 'polyhedra':
2248	atomData[i][-1].append(DX)
2249	elif atomB[1] != 'polyhedra':
2250	j = atomB[0]
2251	atomData[i][-1].append(Dx*atomA[3]/sumR)
2252	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2253
2254	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2255	import numpy.ma as ma
2256	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2257	hydro = data['Drawing']['showHydrogen']
2258	atomData = data['Drawing']['Atoms']
2259	generalData = data['General']
2260	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2261	radii = generalData['BondRadii']
2262	atomTypes = generalData['AtomTypes']
2263	try:
2264	indH = atomTypes.index('H')
2265	radii[indH] = 0.5
2266	except:
2267	pass
2268	for atom in atomData:
2269	atom[-2] = [] #clear out old bonds/polyhedra
2270	atom[-1] = []
2271	Indx = range(len(atomData))
2272	Atoms = []
2273	Styles = []
2274	Radii = []
2275	for atom in atomData:
2276	Atoms.append(np.array(atom[cx:cx+3]))
2277	Styles.append(atom[cs])
2278	try:
2279	if not hydro and atom[ct] == 'H':
2280	Radii.append(0.0)
2281	else:
2282	Radii.append(radii[atomTypes.index(atom[ct])])
2283	except ValueError: #changed atom type!
2284	Radii.append(0.20)
2285	Atoms = np.array(Atoms)
2286	Radii = np.array(Radii)
2287	IASR = zip(Indx,Atoms,Styles,Radii)
2288	for atomA in IASR:
2289	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2290	Dx = Atoms-atomA[1]
2291	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
2292	sumR = atomA[3]+Radii
2293	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2294	i = atomA[0]
2295	for j in IndB[0]:
2296	if Styles[i] == 'polyhedra':
2297	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2298	elif Styles[j] != 'polyhedra' and j > i:
2299	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2300	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2301	if Styles[i] == 'polyhedra':
2302	Bonds = atomData[i][-2]
2303	Faces = []
2304	if len(Bonds) > 2:
2305	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2306	for face in FaceGen:
2307	vol = nl.det(face)
2308	if abs(vol) > 1. or len(Bonds) == 3:
2309	if vol < 0.:
2310	face = [face[0],face[2],face[1]]
2311	face = np.array(face)
2312	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2313	norm = np.cross(face[1]-face[0],face[2]-face[0])
2314	norm /= np.sqrt(np.sum(norm**2))
2315	Faces.append([face,norm])
2316	atomData[i][-1] = Faces
2317
2318	def DrawAtomsDelete(event):
2319	indx = drawAtoms.GetSelectedRows()
2320	indx.sort()
2321	if indx:
2322	atomData = data['Drawing']['Atoms']
2323	indx.reverse()
2324	for ind in indx:
2325	del atomData[ind]
2326	UpdateDrawAtoms()
2327	drawAtoms.ClearSelection()
2328	G2plt.PlotStructure(G2frame,data)
2329	event.StopPropagation()
2330
2331	def OnReloadDrawAtoms(event):
2332	data['Drawing']['Atoms'] = []
2333	UpdateDrawAtoms()
2334	drawAtoms.ClearSelection()
2335	G2plt.PlotStructure(G2frame,data)
2336	event.StopPropagation()
2337
2338	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2339	indx = []
2340	for i,atom in enumerate(atomData):
2341	if Draw and atom[-3] in IDs:
2342	indx.append(i)
2343	elif atom[-1] in IDs:
2344	indx.append(i)
2345	return indx
2346
2347	def DrawAtomsDeleteByIDs(IDs):
2348	atomData = data['Drawing']['Atoms']
2349	indx = FindAtomIndexByIDs(atomData,IDs)
2350	indx.reverse()
2351	for ind in indx:
2352	del atomData[ind]
2353
2354	def ChangeDrawAtomsByIDs(colName,IDs,value):
2355	atomData = data['Drawing']['Atoms']
2356	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2357	if colName == 'Name':
2358	col = ct-1
2359	elif colName == 'Type':
2360	col = ct
2361	elif colName == 'I/A':
2362	col = cs
2363	indx = FindAtomIndexByIDs(atomData,IDs)
2364	for ind in indx:
2365	atomData[ind][col] = value
2366
2367	def OnDrawPlane(event):
2368	indx = drawAtoms.GetSelectedRows()
2369	if len(indx) < 4:
2370	print '**** ERROR - need 4+ atoms for plane calculation'
2371	return
2372	PlaneData = {}
2373	drawingData = data['Drawing']
2374	atomData = drawingData['Atoms']
2375	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2376	cx = colLabels.index('x')
2377	cn = colLabels.index('Name')
2378	xyz = []
2379	for i,atom in enumerate(atomData):
2380	if i in indx:
2381	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2382	generalData = data['General']
2383	PlaneData['Name'] = generalData['Name']
2384	PlaneData['Atoms'] = xyz
2385	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2386	G2str.BestPlane(PlaneData)
2387
2388	def OnDrawDistVP(event):
2389	# distance to view point
2390	indx = drawAtoms.GetSelectedRows()
2391	if not indx:
2392	print '***** ERROR - no atoms selected'
2393	return
2394	generalData = data['General']
2395	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2396	drawingData = data['Drawing']
2397	viewPt = np.array(drawingData['viewPoint'][0])
2398	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2399	atomDData = drawingData['Atoms']
2400	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2401	cx = colLabels.index('x')
2402	cn = colLabels.index('Name')
2403	for i in indx:
2404	atom = atomDData[i]
2405	Dx = np.array(atom[cx:cx+3])-viewPt
2406	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2407	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2408
2409	def OnDrawDAT(event):
2410	#distance, angle, torsion
2411	indx = drawAtoms.GetSelectedRows()
2412	if len(indx) not in [2,3,4]:
2413	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2414	return
2415	DATData = {}
2416	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2417	drawingData = data['Drawing']
2418	atomData = data['Atoms']
2419	atomDData = drawingData['Atoms']
2420	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2421	cx = colLabels.index('x')
2422	cn = colLabels.index('Name')
2423	cid = colLabels.index('I/A')+8
2424	xyz = []
2425	Oxyz = []
2426	DATData['Natoms'] = len(indx)
2427	for i in indx:
2428	atom = atomDData[i]
2429	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2430	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2431	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2432	DATData['Datoms'] = xyz
2433	DATData['Oatoms'] = Oxyz
2434	generalData = data['General']
2435	DATData['Name'] = generalData['Name']
2436	DATData['SGData'] = generalData['SGData']
2437	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2438	if 'pId' in data:
2439	DATData['pId'] = data['pId']
2440	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2441	G2str.DisAglTor(DATData)
2442
2443	################################################################################
2444	#### Draw Options page
2445	################################################################################
2446
2447	def UpdateDrawOptions():
2448	import copy
2449	import wx.lib.colourselect as wcs
2450	generalData = data['General']
2451	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2452	SetupDrawingData()
2453	drawingData = data['Drawing']
2454	if generalData['Type'] == 'nuclear':
2455	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2456	elif generalData['Type'] == 'macromolecular':
2457	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2458
2459	def SlopSizer():
2460
2461	def OnCameraPos(event):
2462	drawingData['cameraPos'] = cameraPos.GetValue()
2463	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2464	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2465	G2plt.PlotStructure(G2frame,data)
2466
2467	def OnZclip(event):
2468	drawingData['Zclip'] = Zclip.GetValue()
2469	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2470	G2plt.PlotStructure(G2frame,data)
2471
2472	def OnZstep(event):
2473	try:
2474	step = float(Zstep.GetValue())
2475	if not (0.01 <= step <= 1.0):
2476	raise ValueError
2477	except ValueError:
2478	step = drawingData['Zstep']
2479	drawingData['Zstep'] = step
2480	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2481
2482	def OnMoveZ(event):
2483	move = MoveZ.GetValue()*drawingData['Zstep']
2484	MoveZ.SetValue(0)
2485	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2486	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2487	VD /= np.sqrt(np.sum(VD**2))
2488	VP += move*VD
2489	VP = np.inner(Bmat,VP)
2490	drawingData['viewPoint'][0] = VP
2491	panel = dataDisplay.GetChildren()
2492	names = [child.GetName() for child in panel]
2493	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2494	G2plt.PlotStructure(G2frame,data)
2495
2496	def OnVdWScale(event):
2497	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2498	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2499	G2plt.PlotStructure(G2frame,data)
2500
2501	def OnEllipseProb(event):
2502	drawingData['ellipseProb'] = ellipseProb.GetValue()
2503	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2504	G2plt.PlotStructure(G2frame,data)
2505
2506	def OnBallScale(event):
2507	drawingData['ballScale'] = ballScale.GetValue()/100.
2508	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2509	G2plt.PlotStructure(G2frame,data)
2510
2511	def OnBondRadius(event):
2512	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2513	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2514	G2plt.PlotStructure(G2frame,data)
2515
2516	def OnContourLevel(event):
2517	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2518	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2519	G2plt.PlotStructure(G2frame,data)
2520
2521	def OnMapSize(event):
2522	drawingData['mapSize'] = mapSize.GetValue()/10.
2523	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2524	G2plt.PlotStructure(G2frame,data)
2525
2526
2527	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2528	slideSizer = wx.FlexGridSizer(7,2)
2529	slideSizer.AddGrowableCol(1,1)
2530
2531	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2532	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2533	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2534	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2535	cameraPos.SetRange(10,500)
2536	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2537	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2538
2539	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2540	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2541	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2542	Zclip.SetRange(1,99)
2543	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2544	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2545
2546	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2547	ZstepSizer.Add(wx.StaticText(dataDisplay,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2548	Zstep = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['Zstep']),
2549	style=wx.TE_PROCESS_ENTER)
2550	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2551	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2552	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2553	slideSizer.Add(ZstepSizer)
2554	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2555	MoveSizer.Add(wx.StaticText(dataDisplay,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2556	MoveZ = wx.SpinButton(dataDisplay,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2557	MoveZ.SetValue(0)
2558	MoveZ.SetRange(-1,1)
2559	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2560	MoveSizer.Add(MoveZ)
2561	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2562
2563	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2564	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2565	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2566	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2567	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2568
2569	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2570	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2571	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2572	ellipseProb.SetRange(1,99)
2573	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2574	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2575
2576	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2577	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2578	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2579	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2580	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2581
2582	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2583	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2584	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2585	bondRadius.SetRange(1,25)
2586	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2587	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2588
2589	if generalData['Map']['rhoMax']:
2590	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2591	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2592	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2593	contourLevel.SetRange(1,100)
2594	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2595	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2596	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2597	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2598	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2599	mapSize.SetRange(1,100)
2600	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2601	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2602
2603	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2604	slopSizer.Add((10,5),0)
2605	slopSizer.SetMinSize(wx.Size(350,10))
2606	return slopSizer
2607
2608	def ShowSizer():
2609
2610	def OnBackColor(event):
2611	drawingData['backColor'] = event.GetValue()
2612	G2plt.PlotStructure(G2frame,data)
2613
2614	def OnShowABC(event):
2615	drawingData['showABC'] = showABC.GetValue()
2616	G2plt.PlotStructure(G2frame,data)
2617
2618	def OnShowUnitCell(event):
2619	drawingData['unitCellBox'] = unitCellBox.GetValue()
2620	G2plt.PlotStructure(G2frame,data)
2621
2622	def OnShowHyd(event):
2623	drawingData['showHydrogen'] = showHydrogen.GetValue()
2624	FindBondsDraw()
2625	G2plt.PlotStructure(G2frame,data)
2626
2627	def OnViewPoint(event):
2628	Obj = event.GetEventObject()
2629	viewPt = Obj.GetValue().split()
2630	try:
2631	VP = [float(viewPt[i]) for i in range(3)]
2632	except (ValueError,IndexError):
2633	VP = drawingData['viewPoint'][0]
2634	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2635	drawingData['viewPoint'][0] = VP
2636	G2plt.PlotStructure(G2frame,data)
2637
2638	def OnViewDir(event):
2639	Obj = event.GetEventObject()
2640	viewDir = Obj.GetValue().split()
2641	try:
2642	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2643	VD = np.array([float(viewDir[i]) for i in range(3)])
2644	VC = np.inner(Amat,VD)
2645	VC /= np.sqrt(np.sum(VC**2))
2646	V = np.array(drawingData['viewDir'])
2647	VB = np.inner(Amat,V)
2648	VB /= np.sqrt(np.sum(VB**2))
2649	VX = np.cross(VC,VB)
2650	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2651	QV = G2mth.AVdeg2Q(A,VX)
2652	Q = drawingData['Quaternion']
2653	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2654	except (ValueError,IndexError):
2655	VD = drawingData['viewDir']
2656	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2657	drawingData['viewDir'] = VD
2658	G2plt.PlotStructure(G2frame,data)
2659
2660	showSizer = wx.BoxSizer(wx.VERTICAL)
2661	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2662	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2663	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2664	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2665	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2666	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2667	VD = drawingData['viewDir']
2668	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2669	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2670	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2671	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2672	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2673	showSizer.Add(lineSizer)
2674	showSizer.Add((0,5),0)
2675
2676	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2677	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2678	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2679	showABC.SetValue(drawingData['showABC'])
2680	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2681	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2682	VP = drawingData['viewPoint'][0]
2683	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2684	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2685	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2686	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2687	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2688	showSizer.Add(lineSizer)
2689	showSizer.Add((0,5),0)
2690
2691	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2692
2693	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2694	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2695	unitCellBox.SetValue(drawingData['unitCellBox'])
2696	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2697
2698	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2699	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2700	showHydrogen.SetValue(drawingData['showHydrogen'])
2701	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2702	showSizer.Add(line2Sizer)
2703	return showSizer
2704
2705	def RadSizer():
2706
2707	def OnSizeHatoms(event):
2708	try:
2709	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2710	except ValueError:
2711	value = 0.5
2712	drawingData['sizeH'] = value
2713	sizeH.SetValue("%.2f"%(value))
2714	G2plt.PlotStructure(G2frame,data)
2715
2716	def OnRadFactor(event):
2717	try:
2718	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2719	except ValueError:
2720	value = 0.85
2721	drawingData['radiusFactor'] = value
2722	radFactor.SetValue("%.2f"%(value))
2723	FindBondsDraw()
2724	G2plt.PlotStructure(G2frame,data)
2725
2726	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2727	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2728	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2729	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2730	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2731	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2732
2733	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2734	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2735	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2736	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2737	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2738	return radSizer
2739
2740	G2frame.dataFrame.SetStatusText('')
2741	drawOptions.DestroyChildren()
2742	dataDisplay = wx.Panel(drawOptions)
2743	mainSizer = wx.BoxSizer(wx.VERTICAL)
2744	mainSizer.Add((5,5),0)
2745	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2746	mainSizer.Add((5,5),0)
2747	mainSizer.Add(SlopSizer(),0)
2748	mainSizer.Add((5,5),0)
2749	mainSizer.Add(ShowSizer(),0,)
2750	mainSizer.Add((5,5),0)
2751	mainSizer.Add(RadSizer(),0,)
2752
2753	dataDisplay.SetSizer(mainSizer)
2754	Size = mainSizer.Fit(G2frame.dataFrame)
2755	Size[1] += 35 #compensate for status bar
2756	dataDisplay.SetSize(Size)
2757	G2frame.dataFrame.setSizePosLeft(Size)
2758
2759	################################################################################
2760	#### Texture routines
2761	################################################################################
2762
2763	def UpdateTexture():
2764	G2frame.dataFrame.SetStatusText('')
2765	generalData = data['General']
2766	SGData = generalData['SGData']
2767	try:
2768	textureData = generalData['SH Texture']
2769	except KeyError: #fix old files!
2770	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2771	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2772	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2773	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2774	if 'SHShow' not in textureData: #another fix
2775	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2776	try: #another fix!
2777	x = textureData['PlotType']
2778	except KeyError:
2779	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2780	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2781	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2782	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2783	G2frame.dataFrame.RefineTexture.Enable(True)
2784	shAngles = ['omega','chi','phi']
2785
2786	def SetSHCoef():
2787	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2788	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2789	SHCoeff = textureData['SH Coeff'][1]
2790	for cofName in SHCoeff:
2791	if cofName in cofNames:
2792	newSHCoef[cofName] = SHCoeff[cofName]
2793	return newSHCoef
2794
2795	def OnShOrder(event):
2796	Obj = event.GetEventObject()
2797	textureData['Order'] = int(Obj.GetValue())
2798	textureData['SH Coeff'][1] = SetSHCoef()
2799	wx.CallAfter(UpdateTexture)
2800	G2plt.PlotTexture(G2frame,data)
2801
2802	def OnShModel(event):
2803	Obj = event.GetEventObject()
2804	textureData['Model'] = Obj.GetValue()
2805	textureData['SH Coeff'][1] = SetSHCoef()
2806	wx.CallAfter(UpdateTexture)
2807	G2plt.PlotTexture(G2frame,data)
2808
2809	def OnSHRefine(event):
2810	Obj = event.GetEventObject()
2811	textureData['SH Coeff'][0] = Obj.GetValue()
2812
2813	def OnSHShow(event):
2814	Obj = event.GetEventObject()
2815	textureData['SHShow'] = Obj.GetValue()
2816	wx.CallAfter(UpdateTexture)
2817
2818	def OnProjSel(event):
2819	Obj = event.GetEventObject()
2820	G2frame.Projection = Obj.GetValue()
2821	G2plt.PlotTexture(G2frame,data)
2822
2823	def OnColorSel(event):
2824	Obj = event.GetEventObject()
2825	G2frame.ContourColor = Obj.GetValue()
2826	G2plt.PlotTexture(G2frame,data)
2827
2828	def OnAngRef(event):
2829	Obj = event.GetEventObject()
2830	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2831
2832	def OnAngValue(event):
2833	Obj = event.GetEventObject()
2834	try:
2835	value = float(Obj.GetValue())
2836	except ValueError:
2837	value = textureData[valIndx[Obj.GetId()]][1]
2838	Obj.SetValue('%8.2f'%(value))
2839	textureData[valIndx[Obj.GetId()]][1] = value
2840
2841	def OnODFValue(event):
2842	Obj = event.GetEventObject()
2843	try:
2844	value = float(Obj.GetValue())
2845	except ValueError:
2846	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2847	Obj.SetValue('%8.3f'%(value))
2848	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2849	G2plt.PlotTexture(G2frame,data)
2850
2851	def OnPfType(event):
2852	Obj = event.GetEventObject()
2853	textureData['PlotType'] = Obj.GetValue()
2854	wx.CallAfter(UpdateTexture)
2855	G2plt.PlotTexture(G2frame,data)
2856
2857	def OnPFValue(event):
2858	Obj = event.GetEventObject()
2859	Saxis = Obj.GetValue().split()
2860	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2861	try:
2862	hkl = [int(Saxis[i]) for i in range(3)]
2863	except (ValueError,IndexError):
2864	hkl = textureData['PFhkl']
2865	if not np.any(np.array(hkl)): #can't be all zeros!
2866	hkl = textureData['PFhkl']
2867	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2868	textureData['PFhkl'] = hkl
2869	else:
2870	try:
2871	xyz = [float(Saxis[i]) for i in range(3)]
2872	except (ValueError,IndexError):
2873	xyz = textureData['PFxyz']
2874	if not np.any(np.array(xyz)): #can't be all zeros!
2875	xyz = textureData['PFxyz']
2876	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2877	textureData['PFxyz'] = xyz
2878	G2plt.PlotTexture(G2frame,data)
2879
2880	if Texture.GetSizer():
2881	Texture.GetSizer().Clear(True)
2882	mainSizer = wx.BoxSizer(wx.VERTICAL)
2883	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2884	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2885	titleSizer.Add(wx.StaticText(Texture,-1,
2886	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2887	0,wx.ALIGN_CENTER_VERTICAL)
2888	mainSizer.Add(titleSizer,0)
2889	mainSizer.Add((0,5),0)
2890	shSizer = wx.FlexGridSizer(1,6,5,5)
2891	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2892	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2893	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2894	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2895	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2896	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2897	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2898	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2899	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2900	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2901	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2902	shRef.SetValue(textureData['SH Coeff'][0])
2903	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2904	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2905	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2906	shShow.SetValue(textureData['SHShow'])
2907	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2908	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2909	mainSizer.Add(shSizer,0,0)
2910	mainSizer.Add((0,5),0)
2911	PTSizer = wx.FlexGridSizer(2,4,5,5)
2912	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2913	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2914	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2915	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2916	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2917	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2918	if 'Axial' not in textureData['PlotType']:
2919	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2920	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2921	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2922	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2923	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2924	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2925	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2926	PH = textureData['PFhkl']
2927	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2928	else:
2929	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2930	PX = textureData['PFxyz']
2931	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2932	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2933	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2934	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2935	if 'Axial' not in textureData['PlotType']:
2936	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2937	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2938	choice.sort()
2939	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2940	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2941	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2942	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2943	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2944	mainSizer.Add((0,5),0)
2945	if textureData['SHShow']:
2946	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2947	mainSizer.Add((0,5),0)
2948	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2949	ODFIndx = {}
2950	ODFkeys = textureData['SH Coeff'][1].keys()
2951	ODFkeys.sort()
2952	for item in ODFkeys:
2953	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2954	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2955	ODFIndx[ODFval.GetId()] = item
2956	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2957	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2958	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2959	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2960	mainSizer.Add((0,5),0)
2961	mainSizer.Add((0,5),0)
2962	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2963	mainSizer.Add((0,5),0)
2964	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2965	angIndx = {}
2966	valIndx = {}
2967	for item in ['Sample omega','Sample chi','Sample phi']:
2968	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2969	angRef.SetValue(textureData[item][0])
2970	angIndx[angRef.GetId()] = item
2971	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2972	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2973	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2974	valIndx[angVal.GetId()] = item
2975	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2976	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2977	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2978	angSizer.Add((5,0),0)
2979	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2980	Texture.SetSizer(mainSizer,True)
2981	mainSizer.Fit(G2frame.dataFrame)
2982	Size = mainSizer.GetMinSize()
2983	Size[0] += 40
2984	Size[1] = max(Size[1],250) + 35
2985	Texture.SetSize(Size)
2986	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2987	Size[1] = min(Size[1],450)
2988	G2frame.dataFrame.setSizePosLeft(Size)
2989
2990	################################################################################
2991	##### DData routines
2992	################################################################################
2993
2994	def UpdateDData():
2995	G2frame.dataFrame.SetStatusText('')
2996	UseList = data['Histograms']
2997	if UseList:
2998	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2999	G2frame.Refine.Enable(True)
3000	else:
3001	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
3002	G2frame.Refine.Enable(False)
3003	generalData = data['General']
3004	SGData = generalData['SGData']
3005	keyList = UseList.keys()
3006	keyList.sort()
3007	PWDR = any(['PWDR' in item for item in keyList])
3008	Indx = {}
3009
3010	def PlotSizer():
3011
3012	def OnPlotSel(event):
3013	Obj = event.GetEventObject()
3014	generalData['Data plot type'] = Obj.GetStringSelection()
3015	wx.CallAfter(UpdateDData)
3016	G2plt.PlotSizeStrainPO(G2frame,data)
3017
3018	def OnPOhkl(event):
3019	Obj = event.GetEventObject()
3020	Saxis = Obj.GetValue().split()
3021	try:
3022	hkl = [int(Saxis[i]) for i in range(3)]
3023	except (ValueError,IndexError):
3024	hkl = generalData['POhkl']
3025	if not np.any(np.array(hkl)):
3026	hkl = generalData['POhkl']
3027	generalData['POhkl'] = hkl
3028	h,k,l = hkl
3029	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3030	G2plt.PlotSizeStrainPO(G2frame,data)
3031
3032	plotSizer = wx.BoxSizer(wx.VERTICAL)
3033	choice = ['None','Mustrain','Size','Preferred orientation']
3034	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
3035	majorDimension=2,style=wx.RA_SPECIFY_COLS)
3036	plotSel.SetStringSelection(generalData['Data plot type'])
3037	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
3038	plotSizer.Add(plotSel)
3039	if generalData['Data plot type'] == 'Preferred orientation':
3040	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
3041	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3042	h,k,l = generalData['POhkl']
3043	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3044	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
3045	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
3046	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3047	plotSizer.Add(POhklSizer)
3048	return plotSizer
3049
3050	def ScaleSizer():
3051
3052	def OnScaleRef(event):
3053	Obj = event.GetEventObject()
3054	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
3055
3056	def OnScaleVal(event):
3057	Obj = event.GetEventObject()
3058	try:
3059	scale = float(Obj.GetValue())
3060	if scale > 0:
3061	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
3062	except ValueError:
3063	pass
3064	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
3065
3066	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
3067	if 'PWDR' in item:
3068	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
3069	elif 'HKLF' in item:
3070	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
3071	scaleRef.SetValue(UseList[item]['Scale'][1])
3072	Indx[scaleRef.GetId()] = item
3073	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
3074	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
3075	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
3076	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
3077	Indx[scaleVal.GetId()] = item
3078	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
3079	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
3080	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
3081	return scaleSizer
3082
3083	def OnUseData(event):
3084	Obj = event.GetEventObject()
3085	hist = Indx[Obj.GetId()]
3086	UseList[hist]['Use'] = Obj.GetValue()
3087
3088	def OnShowData(event):
3089	Obj = event.GetEventObject()
3090	hist = Indx[Obj.GetId()]
3091	UseList[hist]['Show'] = Obj.GetValue()
3092	wx.CallAfter(UpdateDData)
3093	G2plt.PlotSizeStrainPO(G2frame,data)
3094
3095	def OnCopyData(event):
3096	#how about HKLF data? This is only for PWDR data
3097	Obj = event.GetEventObject()
3098	hist = Indx[Obj.GetId()]
3099	sourceDict = UseList[hist]
3100	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3101	copyDict = {}
3102	for name in copyNames:
3103	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
3104	keyList = ['All',]+UseList.keys()
3105	if UseList:
3106	copyList = []
3107	dlg = wx.MultiChoiceDialog(G2frame,
3108	'Copy parameters to which histograms?', 'Copy parameters',
3109	keyList, wx.CHOICEDLG_STYLE)
3110	try:
3111	if dlg.ShowModal() == wx.ID_OK:
3112	result = dlg.GetSelections()
3113	for i in result:
3114	copyList.append(keyList[i])
3115	if 'All' in copyList:
3116	copyList = keyList[1:]
3117	for item in copyList:
3118	UseList[item].update(copy.deepcopy(copyDict))
3119	wx.CallAfter(UpdateDData)
3120	finally:
3121	dlg.Destroy()
3122
3123	def OnCopyFlags(event):
3124	Obj = event.GetEventObject()
3125	hist = Indx[Obj.GetId()]
3126	sourceDict = UseList[hist]
3127	copyDict = {}
3128	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3129	for name in copyNames:
3130	if name in ['Scale','Extinction','HStrain']:
3131	copyDict[name] = sourceDict[name][1]
3132	elif name in ['Size','Mustrain']:
3133	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
3134	elif name == 'Pref.Ori.':
3135	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
3136	if sourceDict[name][0] == 'SH':
3137	SHterms = sourceDict[name][5]
3138	SHflags = {}
3139	for item in SHterms:
3140	SHflags[item] = SHterms[item][1]
3141	copyDict[name].append(SHflags)
3142	keyList = ['All',]+UseList.keys()
3143	if UseList:
3144	copyList = []
3145	dlg = wx.MultiChoiceDialog(G2frame,
3146	'Copy parameters to which histograms?', 'Copy parameters',
3147	keyList, wx.CHOICEDLG_STYLE)
3148	try:
3149	if dlg.ShowModal() == wx.ID_OK:
3150	result = dlg.GetSelections()
3151	for i in result:
3152	copyList.append(keyList[i])
3153	if 'All' in copyList:
3154	copyList = keyList[1:]
3155	for item in copyList:
3156	UseList[item]
3157	for name in copyNames:
3158	if name in ['Scale','Extinction','HStrain']:
3159	UseList[item][name][1] = copy.copy(copyDict[name])
3160	elif name in ['Size','Mustrain']:
3161	UseList[item][name][0] = copy.copy(copyDict[name][0])
3162	UseList[item][name][2] = copy.copy(copyDict[name][1])
3163	UseList[item][name][4] = copy.copy(copyDict[name][2])
3164	elif name == 'Pref.Ori.':
3165	UseList[item][name][0] = copy.copy(copyDict[name][0])
3166	UseList[item][name][2] = copy.copy(copyDict[name][1])
3167	if sourceDict[name][0] == 'SH':
3168	SHflags = copy.copy(copyDict[name][2])
3169	SHterms = copy.copy(sourceDict[name][5])
3170	for item in SHflags:
3171	SHterms[item][1] = copy.copy(SHflags[item])
3172	wx.CallAfter(UpdateDData)
3173	finally:
3174	dlg.Destroy()
3175
3176
3177	def OnLGmixRef(event):
3178	Obj = event.GetEventObject()
3179	hist,name = Indx[Obj.GetId()]
3180	UseList[hist][name][2][2] = Obj.GetValue()
3181
3182	def OnLGmixVal(event):
3183	Obj = event.GetEventObject()
3184	hist,name = Indx[Obj.GetId()]
3185	try:
3186	value = float(Obj.GetValue())
3187	if 0.1 <= value <= 1:
3188	UseList[hist][name][1][2] = value
3189	else:
3190	raise ValueError
3191	except ValueError:
3192	pass
3193	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3194
3195	def OnSizeType(event):
3196	Obj = event.GetEventObject()
3197	hist = Indx[Obj.GetId()]
3198	UseList[hist]['Size'][0] = Obj.GetValue()
3199	G2plt.PlotSizeStrainPO(G2frame,data)
3200	wx.CallAfter(UpdateDData)
3201
3202	def OnSizeRef(event):
3203	Obj = event.GetEventObject()
3204	hist,pid = Indx[Obj.GetId()]
3205	if UseList[hist]['Size'][0] == 'ellipsoidal':
3206	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3207	else:
3208	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3209
3210	def OnSizeVal(event):
3211	Obj = event.GetEventObject()
3212	hist,pid = Indx[Obj.GetId()]
3213	if UseList[hist]['Size'][0] == 'ellipsoidal':
3214	try:
3215	size = float(Obj.GetValue())
3216	if pid < 3 and size <= 0.001: #10A lower limit!
3217	raise ValueError
3218	UseList[hist]['Size'][4][pid] = size
3219	except ValueError:
3220	pass
3221	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3222	else:
3223	try:
3224	size = float(Obj.GetValue())
3225	if size <= 0.001: #10A lower limit!
3226	raise ValueError
3227	UseList[hist]['Size'][1][pid] = size
3228	except ValueError:
3229	pass
3230	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3231	G2plt.PlotSizeStrainPO(G2frame,data)
3232
3233	def OnSizeAxis(event):
3234	Obj = event.GetEventObject()
3235	hist = Indx[Obj.GetId()]
3236	Saxis = Obj.GetValue().split()
3237	try:
3238	hkl = [int(Saxis[i]) for i in range(3)]
3239	except (ValueError,IndexError):
3240	hkl = UseList[hist]['Size'][3]
3241	if not np.any(np.array(hkl)):
3242	hkl = UseList[hist]['Size'][3]
3243	UseList[hist]['Size'][3] = hkl
3244	h,k,l = hkl
3245	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3246
3247	def OnStrainType(event):
3248	Obj = event.GetEventObject()
3249	hist = Indx[Obj.GetId()]
3250	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3251	wx.CallAfter(UpdateDData)
3252	G2plt.PlotSizeStrainPO(G2frame,data)
3253
3254	def OnStrainRef(event):
3255	Obj = event.GetEventObject()
3256	hist,pid = Indx[Obj.GetId()]
3257	if UseList[hist]['Mustrain'][0] == 'generalized':
3258	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3259	else:
3260	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3261
3262	def OnStrainVal(event):
3263	Snames = G2spc.MustrainNames(SGData)
3264	Obj = event.GetEventObject()
3265	hist,pid = Indx[Obj.GetId()]
3266	try:
3267	strain = float(Obj.GetValue())
3268	if UseList[hist]['Mustrain'][0] == 'generalized':
3269	if '4' in Snames[pid] and strain < 0:
3270	raise ValueError
3271	UseList[hist]['Mustrain'][4][pid] = strain
3272	else:
3273	if strain <= 0:
3274	raise ValueError
3275	UseList[hist]['Mustrain'][1][pid] = strain
3276	except ValueError:
3277	pass
3278	if UseList[hist]['Mustrain'][0] == 'generalized':
3279	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3280	else:
3281	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3282	G2plt.PlotSizeStrainPO(G2frame,data)
3283
3284	def OnStrainAxis(event):
3285	Obj = event.GetEventObject()
3286	hist = Indx[Obj.GetId()]
3287	Saxis = Obj.GetValue().split()
3288	try:
3289	hkl = [int(Saxis[i]) for i in range(3)]
3290	except (ValueError,IndexError):
3291	hkl = UseList[hist]['Mustrain'][3]
3292	if not np.any(np.array(hkl)):
3293	hkl = UseList[hist]['Mustrain'][3]
3294	UseList[hist]['Mustrain'][3] = hkl
3295	h,k,l = hkl
3296	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3297	G2plt.PlotSizeStrainPO(G2frame,data)
3298
3299	def OnHstrainRef(event):
3300	Obj = event.GetEventObject()
3301	hist,pid = Indx[Obj.GetId()]
3302	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3303
3304	def OnHstrainVal(event):
3305	Snames = G2spc.HStrainNames(SGData)
3306	Obj = event.GetEventObject()
3307	hist,pid = Indx[Obj.GetId()]
3308	try:
3309	strain = float(Obj.GetValue())
3310	UseList[hist]['HStrain'][0][pid] = strain
3311	except ValueError:
3312	pass
3313	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3314
3315	def OnPOVal(event):
3316	Obj = event.GetEventObject()
3317	hist = Indx[Obj.GetId()]
3318	try:
3319	mdVal = float(Obj.GetValue())
3320	if mdVal > 0:
3321	UseList[hist]['Pref.Ori.'][1] = mdVal
3322	except ValueError:
3323	pass
3324	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3325
3326	def OnPOAxis(event):
3327	Obj = event.GetEventObject()
3328	hist = Indx[Obj.GetId()]
3329	Saxis = Obj.GetValue().split()
3330	try:
3331	hkl = [int(Saxis[i]) for i in range(3)]
3332	except (ValueError,IndexError):
3333	hkl = UseList[hist]['Pref.Ori.'][3]
3334	if not np.any(np.array(hkl)):
3335	hkl = UseList[hist]['Pref.Ori.'][3]
3336	UseList[hist]['Pref.Ori.'][3] = hkl
3337	h,k,l = hkl
3338	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3339
3340	def OnPOOrder(event):
3341	Obj = event.GetEventObject()
3342	hist = Indx[Obj.GetId()]
3343	Order = int(Obj.GetValue())
3344	UseList[hist]['Pref.Ori.'][4] = Order
3345	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3346	wx.CallAfter(UpdateDData)
3347
3348	def OnPOType(event):
3349	Obj = event.GetEventObject()
3350	hist = Indx[Obj.GetId()]
3351	if 'March' in Obj.GetValue():
3352	UseList[hist]['Pref.Ori.'][0] = 'MD'
3353	else:
3354	UseList[hist]['Pref.Ori.'][0] = 'SH'
3355	wx.CallAfter(UpdateDData)
3356
3357	def OnPORef(event):
3358	Obj = event.GetEventObject()
3359	hist = Indx[Obj.GetId()]
3360	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3361
3362	def SetPOCoef(Order,hist):
3363	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3364	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3365	POCoeff = UseList[hist]['Pref.Ori.'][5]
3366	for cofName in POCoeff:
3367	if cofName in cofNames:
3368	newPOCoef[cofName] = POCoeff[cofName]
3369	return newPOCoef
3370
3371	def OnExtRef(event):
3372	Obj = event.GetEventObject()
3373	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3374
3375	def OnExtVal(event):
3376	Obj = event.GetEventObject()
3377	try:
3378	ext = float(Obj.GetValue())
3379	if ext >= 0:
3380	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3381	except ValueError:
3382	pass
3383	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3384
3385	def OnTbarVal(event):
3386	Obj = event.GetEventObject()
3387	try:
3388	tbar = float(Obj.GetValue())
3389	if tbar >= 0:
3390	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3391	except ValueError:
3392	pass
3393	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3394
3395	def OnEval(event):
3396	Obj = event.GetEventObject()
3397	item = Indx[Obj.GetId()]
3398	try:
3399	val = float(Obj.GetValue())
3400	if val >= 0:
3401	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3402	except ValueError:
3403	pass
3404	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3405
3406	def OnEref(event):
3407	Obj = event.GetEventObject()
3408	item = Indx[Obj.GetId()]
3409	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3410
3411	def OnSCExtType(event):
3412	Obj = event.GetEventObject()
3413	item = Indx[Obj.GetId()]
3414	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3415	wx.CallAfter(UpdateDData)
3416
3417	def checkAxis(axis):
3418	if not np.any(np.array(axis)):
3419	return False
3420	return axis
3421
3422	def TopSizer(name,choices,parm,OnType):
3423	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3424	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3425	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3426	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3427	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3428	Indx[sizeType.GetId()] = item
3429	topSizer.Add(sizeType)
3430	topSizer.Add((5,0),0)
3431	return topSizer
3432
3433	def LGmixSizer(name,OnVal,OnRef):
3434	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3435	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3436	lgmixRef.thisown = False
3437	lgmixRef.SetValue(UseList[item][name][2][2])
3438	Indx[lgmixRef.GetId()] = [item,name]
3439	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3440	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3441	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3442	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3443	Indx[lgmixVal.GetId()] = [item,name]
3444	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3445	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3446	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3447	return lgmixSizer
3448
3449	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3450	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3451	sizeRef = wx.CheckBox(DData,-1,label=name)
3452	sizeRef.thisown = False
3453	sizeRef.SetValue(UseList[item][parm][2][0])
3454	Indx[sizeRef.GetId()] = [item,0]
3455	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3456	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3457	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3458	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3459	Indx[sizeVal.GetId()] = [item,0]
3460	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3461	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3462	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3463	return isoSizer
3464
3465	def UniSizer(parm,OnAxis):
3466	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3467	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3468	h,k,l = UseList[item][parm][3]
3469	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3470	Indx[Axis.GetId()] = item
3471	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3472	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3473	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3474	return uniSizer
3475
3476	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3477	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3478	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3479	UseList[item][parm][1],UseList[item][parm][2],range(2))
3480	for Pa,val,ref,id in parms:
3481	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3482	sizeRef.thisown = False
3483	sizeRef.SetValue(ref)
3484	Indx[sizeRef.GetId()] = [item,id]
3485	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3486	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3487	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3488	Indx[sizeVal.GetId()] = [item,id]
3489	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3490	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3491	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3492	dataSizer.Add((5,0),0)
3493	return dataSizer
3494
3495	def EllSizeDataSizer():
3496	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3497	UseList[item]['Size'][5],range(6))
3498	dataSizer = wx.FlexGridSizer(1,6,5,5)
3499	for Pa,val,ref,id in parms:
3500	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3501	sizeRef.thisown = False
3502	sizeRef.SetValue(ref)
3503	Indx[sizeRef.GetId()] = [item,id]
3504	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3505	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3506	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3507	Indx[sizeVal.GetId()] = [item,id]
3508	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3509	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3510	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3511	return dataSizer
3512
3513	def GenStrainDataSizer():
3514	Snames = G2spc.MustrainNames(SGData)
3515	numb = len(Snames)
3516	if len(UseList[item]['Mustrain'][4]) < numb:
3517	UseList[item]['Mustrain'][4] = numb*[0.0,]
3518	UseList[item]['Mustrain'][5] = numb*[False,]
3519	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3520	dataSizer = wx.FlexGridSizer(1,6,5,5)
3521	for Pa,val,ref,id in parms:
3522	strainRef = wx.CheckBox(DData,-1,label=Pa)
3523	strainRef.thisown = False
3524	strainRef.SetValue(ref)
3525	Indx[strainRef.GetId()] = [item,id]
3526	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3527	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3528	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3529	Indx[strainVal.GetId()] = [item,id]
3530	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3531	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3532	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3533	return dataSizer
3534
3535	def HstrainSizer():
3536	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3537	Hsnames = G2spc.HStrainNames(SGData)
3538	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3539	for Pa,val,ref,id in parms:
3540	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3541	hstrainRef.thisown = False
3542	hstrainRef.SetValue(ref)
3543	Indx[hstrainRef.GetId()] = [item,id]
3544	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3545	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3546	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3547	Indx[hstrainVal.GetId()] = [item,id]
3548	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3549	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3550	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3551	return hstrainSizer
3552
3553	def PoTopSizer(POData):
3554	poSizer = wx.FlexGridSizer(1,6,5,5)
3555	choice = ['March-Dollase','Spherical harmonics']
3556	POtype = choice[['MD','SH'].index(POData[0])]
3557	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3558	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3559	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3560	Indx[POType.GetId()] = item
3561	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3562	poSizer.Add(POType)
3563	if POData[0] == 'SH':
3564	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3565	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3566	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3567	Indx[poOrder.GetId()] = item
3568	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3569	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3570	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3571	poRef.SetValue(POData[2])
3572	Indx[poRef.GetId()] = item
3573	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3574	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3575	return poSizer
3576
3577	def MDDataSizer(POData):
3578	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3579	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3580	poRef.SetValue(POData[2])
3581	Indx[poRef.GetId()] = item
3582	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3583	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3584	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3585	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3586	Indx[poVal.GetId()] = item
3587	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3588	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3589	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3590	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3591	h,k,l =POData[3]
3592	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3593	Indx[poAxis.GetId()] = item
3594	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3595	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3596	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3597	return poSizer
3598
3599	def SHDataSizer(POData):
3600	textJ = G2lat.textureIndex(POData[5])
3601	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3602	mainSizer.Add((0,5),0)
3603	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3604	ODFIndx = {}
3605	ODFkeys = POData[5].keys()
3606	ODFkeys.sort()
3607	for odf in ODFkeys:
3608	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3609	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3610	ODFIndx[ODFval.GetId()] = odf
3611	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3612	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3613	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3614	return ODFSizer
3615
3616	def ExtSizer():
3617	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3618	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3619	extRef.SetValue(UseList[item]['Extinction'][1])
3620	Indx[extRef.GetId()] = item
3621	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3622	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3623	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3624	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3625	Indx[extVal.GetId()] = item
3626	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3627	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3628	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3629	return extSizer
3630
3631	def SCExtSizer():
3632	extSizer = wx.BoxSizer(wx.VERTICAL)
3633	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3634	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3635	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3636	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3637	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3638	Indx[typeTxt.GetId()] = [item,1]
3639	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3640	typeSizer.Add(typeTxt)
3641	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3642	Choices=['Lorentzian','Gaussian']
3643	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3644	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3645	Indx[approxTxT.GetId()] = [item,0]
3646	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3647	typeSizer.Add(approxTxT)
3648	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3649	extSizer.Add((0,5),)
3650	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3651	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3652	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3653	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3654	Indx[tbarVal.GetId()] = item
3655	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3656	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3657	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3658	if 'Primary' in UseList[item]['Extinction'][1]:
3659	Ekey = ['Ep',]
3660	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3661	Ekey = ['Es',]
3662	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3663	Ekey = ['Eg',]
3664	else:
3665	Ekey = ['Eg','Es']
3666	for ekey in Ekey:
3667	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3668	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3669	Indx[Eref.GetId()] = [item,ekey]
3670	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3671	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3672	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3673	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3674	Indx[Eval.GetId()] = [item,ekey]
3675	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3676	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3677	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3678
3679	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3680	return extSizer
3681
3682	if DData.GetSizer():
3683	DData.GetSizer().Clear(True)
3684	mainSizer = wx.BoxSizer(wx.VERTICAL)
3685	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3686	if PWDR:
3687	mainSizer.Add(PlotSizer())
3688
3689	for item in keyList:
3690	histData = UseList[item]
3691	if 'Use' not in UseList[item]: #patch
3692	UseList[item]['Use'] = True
3693	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3694	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3695	showData.SetValue(UseList[item]['Show'])
3696	Indx[showData.GetId()] = item
3697	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3698	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3699	useData = wx.CheckBox(DData,-1,label='Use?')
3700	Indx[useData.GetId()] = item
3701	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3702	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3703	useData.SetValue(UseList[item]['Use'])
3704	copyData = wx.Button(DData,-1,label=' Copy?')
3705	Indx[copyData.GetId()] = item
3706	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3707	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3708	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3709	Indx[copyFlags.GetId()] = item
3710	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3711	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3712	mainSizer.Add((5,5),0)
3713	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3714	mainSizer.Add((0,5),0)
3715
3716	if UseList[item]['Show']:
3717	mainSizer.Add(ScaleSizer())
3718	mainSizer.Add((0,5),0)
3719
3720	if item[:4] == 'PWDR' and UseList[item]['Show']:
3721	if UseList[item]['Size'][0] == 'isotropic':
3722	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3723	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3724	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3725	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3726	mainSizer.Add(isoSizer)
3727	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3728	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3729	elif UseList[item]['Size'][0] == 'uniaxial':
3730	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3731	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3732	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3733	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3734	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3735	mainSizer.Add(uniSizer)
3736	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3737	elif UseList[item]['Size'][0] == 'ellipsoidal':
3738	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3739	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3740	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3741	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3742	mainSizer.Add(ellSizer)
3743	mainSizer.Add(EllSizeDataSizer())
3744	mainSizer.Add((0,5),0)
3745
3746	if UseList[item]['Mustrain'][0] == 'isotropic':
3747	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3748	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3749	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3750	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3751	mainSizer.Add(isoSizer)
3752	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3753	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3754	mainSizer.Add((0,5),0)
3755	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3756	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3757	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3758	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3759	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3760	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3761	mainSizer.Add(uniSizer)
3762	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3763	elif UseList[item]['Mustrain'][0] == 'generalized':
3764	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3765	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3766	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3767	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3768	mainSizer.Add(genSizer)
3769	mainSizer.Add(GenStrainDataSizer())
3770	mainSizer.Add((0,5),0)
3771
3772	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3773	mainSizer.Add(HstrainSizer())
3774
3775	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3776	poSizer = wx.BoxSizer(wx.VERTICAL)
3777	POData = UseList[item]['Pref.Ori.']
3778	poSizer.Add(PoTopSizer(POData))
3779	if POData[0] == 'MD':
3780	poSizer.Add(MDDataSizer(POData))
3781	else: #'SH'
3782	if POData[4]: #SH order > 0
3783	poSizer.Add(SHDataSizer(POData))
3784
3785	mainSizer.Add(poSizer)
3786	mainSizer.Add((0,5),0)
3787	#Extinction 'Extinction':[0.0,False]
3788	mainSizer.Add(ExtSizer())
3789	mainSizer.Add((0,5),0)
3790	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3791	mainSizer.Add((0,5),0)
3792	mainSizer.Add(SCExtSizer())
3793	mainSizer.Add((0,5),0)
3794	pass
3795	mainSizer.Add((5,5),0)
3796
3797	DData.SetSizer(mainSizer,True)
3798	mainSizer.FitInside(G2frame.dataFrame)
3799	Size = mainSizer.GetMinSize()
3800	Size[0] += 40
3801	Size[1] = max(Size[1],290) + 35
3802	DData.SetSize(Size)
3803	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3804	Size[1] = min(Size[1],450)
3805	G2frame.dataFrame.setSizePosLeft(Size)
3806
3807	def OnHklfAdd(event):
3808	UseList = data['Histograms']
3809	keyList = UseList.keys()
3810	TextList = []
3811	if G2frame.PatternTree.GetCount():
3812	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3813	while item:
3814	name = G2frame.PatternTree.GetItemText(item)
3815	if name not in keyList and 'HKLF' in name:
3816	TextList.append(name)
3817	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3818	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3819	try:
3820	if dlg.ShowModal() == wx.ID_OK:
3821	result = dlg.GetSelections()
3822	for i in result:
3823	histoName = TextList[i]
3824	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3825	'Extinction':['Lorentzian','Secondary Type I',
3826	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3827	data['Histograms'] = UseList
3828	wx.BeginBusyCursor()
3829	UpdateHKLFdata(histoName)
3830	wx.EndBusyCursor()
3831	wx.CallAfter(UpdateDData)
3832	finally:
3833	dlg.Destroy()
3834
3835	def UpdateHKLFdata(histoName):
3836	generalData = data['General']
3837	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3838	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3839	SGData = generalData['SGData']
3840	Cell = generalData['Cell'][1:7]
3841	G,g = G2lat.cell2Gmat(Cell)
3842	for ref in reflData:
3843	H = ref[:3]
3844	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3845	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3846	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3847
3848	def OnPwdrAdd(event):
3849	generalData = data['General']
3850	SGData = generalData['SGData']
3851	UseList = data['Histograms']
3852	newList = []
3853	NShkl = len(G2spc.MustrainNames(SGData))
3854	NDij = len(G2spc.HStrainNames(SGData))
3855	keyList = UseList.keys()
3856	TextList = ['All PWDR']
3857	if G2frame.PatternTree.GetCount():
3858	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3859	while item:
3860	name = G2frame.PatternTree.GetItemText(item)
3861	if name not in keyList and 'PWDR' in name:
3862	TextList.append(name)
3863	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3864	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3865	try:
3866	if dlg.ShowModal() == wx.ID_OK:
3867	result = dlg.GetSelections()
3868	for i in result: newList.append(TextList[i])
3869	if 'All PWDR' in newList:
3870	newList = TextList[1:]
3871	for histoName in newList:
3872	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3873	UseList[histoName] = {'Histogram':histoName,'Show':False,
3874	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3875	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3876	[4.,4.,4.,0.,0.,0.],6*[False,]],
3877	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3878	NShkl[0.01,],NShkl[False,]],
3879	'HStrain':[NDij[0.0,],NDij[False,]],
3880	'Extinction':[0.0,False]}
3881	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3882	refList[generalData['Name']] = []
3883	data['Histograms'] = UseList
3884	wx.CallAfter(UpdateDData)
3885	finally:
3886	dlg.Destroy()
3887
3888	def OnDataDelete(event):
3889	UseList = data['Histograms']
3890	keyList = ['All',]+UseList.keys()
3891	keyList.sort()
3892	DelList = []
3893	if UseList:
3894	DelList = []
3895	dlg = wx.MultiChoiceDialog(G2frame,
3896	'Which histogram to delete from this phase?', 'Delete histogram',
3897	keyList, wx.CHOICEDLG_STYLE)
3898	try:
3899	if dlg.ShowModal() == wx.ID_OK:
3900	result = dlg.GetSelections()
3901	for i in result:
3902	DelList.append(keyList[i])
3903	if 'All' in DelList:
3904	DelList = keyList[1:]
3905	for i in DelList:
3906	del UseList[i]
3907	wx.CallAfter(UpdateDData)
3908	finally:
3909	dlg.Destroy()
3910
3911	################################################################################
3912	##### Pawley routines
3913	################################################################################
3914
3915	def FillPawleyReflectionsGrid():
3916	G2frame.dataFrame.SetStatusText('')
3917
3918	def KeyEditPawleyGrid(event):
3919	colList = G2frame.PawleyRefl.GetSelectedCols()
3920	PawleyPeaks = data['Pawley ref']
3921	if event.GetKeyCode() == wx.WXK_RETURN:
3922	event.Skip(True)
3923	elif event.GetKeyCode() == wx.WXK_CONTROL:
3924	event.Skip(True)
3925	elif event.GetKeyCode() == wx.WXK_SHIFT:
3926	event.Skip(True)
3927	elif colList:
3928	G2frame.PawleyRefl.ClearSelection()
3929	key = event.GetKeyCode()
3930	for col in colList:
3931	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3932	if key == 89: #'Y'
3933	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3934	elif key == 78: #'N'
3935	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3936	FillPawleyReflectionsGrid()
3937
3938	if 'Pawley ref' in data:
3939	PawleyPeaks = data['Pawley ref']
3940	rowLabels = []
3941	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3942	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3943	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3944	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3945	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3946	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3947	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3948	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3949	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3950	if c in [5,6]:
3951	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3952	else:
3953	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3954	G2frame.PawleyRefl.SetMargins(0,0)
3955	G2frame.PawleyRefl.AutoSizeColumns(False)
3956	G2frame.dataFrame.setSizePosLeft([500,300])
3957
3958	def OnPawleyLoad(event):
3959	generalData = data['General']
3960	dmin = generalData['Pawley dmin']
3961	cell = generalData['Cell'][1:7]
3962	A = G2lat.cell2A(cell)
3963	SGData = generalData['SGData']
3964	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3965	PawleyPeaks = []
3966	wx.BeginBusyCursor()
3967	try:
3968	for h,k,l,d in HKLd:
3969	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3970	if not ext:
3971	mul *= 2 #for powder multiplicity
3972	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3973	finally:
3974	wx.EndBusyCursor()
3975	data['Pawley ref'] = PawleyPeaks
3976	FillPawleyReflectionsGrid()
3977
3978	def OnPawleyEstimate(event):
3979	try:
3980	Refs = data['Pawley ref']
3981	Histograms = data['Histograms']
3982	except KeyError:
3983	print '** Error - no histograms defined for this phase **'
3984	return
3985	HistoNames = Histograms.keys()
3986	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3987	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3988	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3989	Inst = dict(zip(Inst[3],Inst[1]))
3990	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3991	if 'Lam' in Inst:
3992	wave = Inst['Lam']
3993	else:
3994	wave = Inst['Lam1']
3995	posCorr = Inst['Zero']
3996	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3997
3998	wx.BeginBusyCursor()
3999	try:
4000	for ref in Refs:
4001	pos = 2.0asind(wave/(2.0ref[4]))
4002	if 'Bragg' in Sample['Type']:
4003	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
4004	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
4005	else: #Debye-Scherrer - simple but maybe not right
4006	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
4007	indx = np.searchsorted(xdata[0],pos)
4008	try:
4009	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
4010	dx = xdata[0][indx+1]-xdata[0][indx]
4011	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
4012	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
4013	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
4014	ref[6] /= (Lorenzpolaref[3])
4015	except IndexError:
4016	pass
4017	finally:
4018	wx.EndBusyCursor()
4019	FillPawleyReflectionsGrid()
4020
4021	def OnPawleyUpdate(event):
4022	try:
4023	Refs = data['Pawley ref']
4024	Histograms = data['Histograms']
4025	except KeyError:
4026	print '** Error - no histograms defined for this phase **'
4027	return
4028	HistoNames = Histograms.keys()
4029	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4030	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4031	wx.BeginBusyCursor()
4032	try:
4033	for iref,ref in enumerate(Refs):
4034	try:
4035	ref[6] = abs(refData[iref][9])
4036	ref[7] = 1.0
4037	except IndexError:
4038	pass
4039	finally:
4040	wx.EndBusyCursor()
4041	FillPawleyReflectionsGrid()
4042
4043	def OnPawleyDelete(event): #doesn't work
4044	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
4045	wx.YES_NO \| wx.ICON_QUESTION)
4046	try:
4047	result = dlg.ShowModal()
4048	if result == wx.ID_YES:
4049	Refs = data['Pawley ref']
4050	Ind = G2frame.PawleyRefl.GetSelectedRows()
4051	Ind.sort()
4052	Ind.reverse()
4053	for ind in Ind:
4054	Refs = np.delete(Refs,ind,0)
4055	data['Pawley ref'] = Refs
4056	FillPawleyReflectionsGrid()
4057	finally:
4058	dlg.Destroy()
4059
4060	################################################################################
4061	##### Fourier routines
4062	################################################################################
4063
4064	def FillMapPeaksGrid():
4065
4066	def RowSelect(event):
4067	r,c = event.GetRow(),event.GetCol()
4068	if r < 0 and c < 0:
4069	if MapPeaks.IsSelection():
4070	MapPeaks.ClearSelection()
4071	else:
4072	for row in range(MapPeaks.GetNumberRows()):
4073	MapPeaks.SelectRow(row,True)
4074
4075	elif c < 0: #only row clicks
4076	if event.ControlDown():
4077	if r in MapPeaks.GetSelectedRows():
4078	MapPeaks.DeselectRow(r)
4079	else:
4080	MapPeaks.SelectRow(r,True)
4081	elif event.ShiftDown():
4082	for row in range(r+1):
4083	MapPeaks.SelectRow(row,True)
4084	else:
4085	MapPeaks.ClearSelection()
4086	MapPeaks.SelectRow(r,True)
4087	elif r < 0: #a column pick
4088	mapPeaks = data['Map Peaks']
4089	c = event.GetCol()
4090	if colLabels[c] == 'mag':
4091	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
4092	elif colLabels[c] == 'dzero':
4093	mapPeaks = G2mth.sortArray(mapPeaks,4)
4094	else:
4095	return
4096	data['Map Peaks'] = mapPeaks
4097	wx.CallAfter(FillMapPeaksGrid)
4098	G2plt.PlotStructure(G2frame,data)
4099
4100	G2frame.dataFrame.setSizePosLeft([450,300])
4101	G2frame.dataFrame.SetStatusText('')
4102	if 'Map Peaks' in data:
4103	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4104	mapPeaks = data['Map Peaks']
4105	rowLabels = []
4106	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4107	colLabels = ['mag','x','y','z','dzero']
4108	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4109	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4110	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4111	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4112	for r in range(MapPeaks.GetNumberRows()):
4113	for c in range(MapPeaks.GetNumberCols()):
4114	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4115	MapPeaks.SetMargins(0,0)
4116	MapPeaks.AutoSizeColumns(False)
4117
4118	def OnPeaksMove(event):
4119	if 'Map Peaks' in data:
4120	mapPeaks = data['Map Peaks']
4121	Ind = MapPeaks.GetSelectedRows()
4122	for ind in Ind:
4123	x,y,z,d = mapPeaks[ind][1:]
4124	AtomAdd(x,y,z,'C')
4125
4126	def OnPeaksClear(event):
4127	data['Map Peaks'] = []
4128	FillMapPeaksGrid()
4129	G2plt.PlotStructure(G2frame,data)
4130
4131	def OnPeaksDelete(event):
4132	if 'Map Peaks' in data:
4133	mapPeaks = data['Map Peaks']
4134	Ind = MapPeaks.GetSelectedRows()
4135	Ind.sort()
4136	Ind.reverse()
4137	for ind in Ind:
4138	mapPeaks = np.delete(mapPeaks,ind,0)
4139	data['Map Peaks'] = mapPeaks
4140	FillMapPeaksGrid()
4141	G2plt.PlotStructure(G2frame,data)
4142
4143	def OnPeaksUnique(event):
4144	if 'Map Peaks' in data:
4145	mapPeaks = data['Map Peaks']
4146	Ind = MapPeaks.GetSelectedRows()
4147	if Ind:
4148	wx.BeginBusyCursor()
4149	try:
4150	Ind = G2mth.PeaksUnique(data,Ind)
4151	for r in range(MapPeaks.GetNumberRows()):
4152	if r in Ind:
4153	MapPeaks.SelectRow(r,addToSelected=True)
4154	else:
4155