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source: trunk/GSASIIphsGUI.py @ 754

Last change on this file since 754 was 754, checked in by vondreele, 11 years ago
final cleanup of quaternion stuff
Property svn:keywords set to `Date Author Revision URL Id`
File size: 210.4 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-09-07 19:48:44 +0000 (Fri, 07 Sep 2012) $
5	# $Author: vondreele $
6	# $Revision: 754 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 754 2012-09-07 19:48:44Z 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: 754 $")
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: math.sin(x*math.pi/180.)
42	tand = lambda x: math.tan(x*math.pi/180.)
43	cosd = lambda x: math.cos(x*math.pi/180.)
44	asind = lambda x: 180.*math.asin(x)/math.pi
45
46	class SymOpDialog(wx.Dialog):
47	def __init__(self,parent,SGData,New=True,ForceUnit=False):
48	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
49	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
50	panel = wx.Panel(self)
51	self.SGData = SGData
52	self.New = New
53	self.Force = ForceUnit
54	self.OpSelected = [0,0,0,[0,0,0],False,False]
55	mainSizer = wx.BoxSizer(wx.VERTICAL)
56	if ForceUnit:
57	choice = ['No','Yes']
58	self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice)
59	self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
60	mainSizer.Add(self.force,0,wx.ALIGN_CENTER_VERTICAL)
61	mainSizer.Add((5,5),0)
62	if SGData['SGInv']:
63	choice = ['No','Yes']
64	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
65	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
66	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
67	mainSizer.Add((5,5),0)
68	if SGData['SGLatt'] != 'P':
69	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
70	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
71	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
72	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
73	mainSizer.Add((5,5),0)
74	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
75	Ncol = 2
76	else:
77	Ncol = 3
78	OpList = []
79	for M,T in SGData['SGOps']:
80	OpList.append(G2spc.MT2text(M,T))
81	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
82	majorDimension=Ncol)
83	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
84	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
85	mainSizer.Add((5,5),0)
86	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
87	mainSizer.Add((5,5),0)
88	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
89	cellSizer.Add((5,0),0)
90	cellName = ['X','Y','Z']
91	self.cell = []
92	for i in range(3):
93	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
94	self.cell[-1].SetRange(-3,3)
95	self.cell[-1].SetValue(0)
96	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
97	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
98	mainSizer.Add(cellSizer,0,)
99	if self.New:
100	choice = ['No','Yes']
101	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
102	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
103	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
104	mainSizer.Add((5,5),0)
105
106	OkBtn = wx.Button(panel,-1,"Ok")
107	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
108	cancelBtn = wx.Button(panel,-1,"Cancel")
109	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
110	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
111	btnSizer.Add((20,20),1)
112	btnSizer.Add(OkBtn)
113	btnSizer.Add((20,20),1)
114	btnSizer.Add(cancelBtn)
115	btnSizer.Add((20,20),1)
116
117	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
118	panel.SetSizer(mainSizer)
119	panel.Fit()
120	self.Fit()
121
122	def OnOpSelect(self,event):
123	if self.SGData['SGInv']:
124	self.OpSelected[0] = self.inv.GetSelection()
125	if self.SGData['SGLatt'] != 'P':
126	self.OpSelected[1] = self.latt.GetSelection()
127	self.OpSelected[2] = self.oprs.GetSelection()
128	for i in range(3):
129	self.OpSelected[3][i] = float(self.cell[i].GetValue())
130	if self.New:
131	self.OpSelected[4] = self.new.GetSelection()
132	if self.Force:
133	self.OpSelected[5] = self.force.GetSelection()
134
135	def GetSelection(self):
136	return self.OpSelected
137
138	def OnOk(self,event):
139	parent = self.GetParent()
140	parent.Raise()
141	self.EndModal(wx.ID_OK)
142
143	def OnCancel(self,event):
144	parent = self.GetParent()
145	parent.Raise()
146	self.EndModal(wx.ID_CANCEL)
147
148	class DisAglDialog(wx.Dialog):
149
150	def __default__(self,data,default):
151	if data:
152	self.data = data
153	else:
154	self.data = {}
155	self.data['Name'] = default['Name']
156	self.data['Factors'] = [0.85,0.85]
157	self.data['AtomTypes'] = default['AtomTypes']
158	self.data['BondRadii'] = default['BondRadii']
159	self.data['AngleRadii'] = default['AngleRadii']
160
161	def __init__(self,parent,data,default):
162	wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls',
163	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
164	self.default = default
165	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
166	self.__default__(data,self.default)
167	self.Draw(self.data)
168
169	def Draw(self,data):
170	self.panel.Destroy()
171	self.panel = wx.Panel(self)
172	mainSizer = wx.BoxSizer(wx.VERTICAL)
173	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
174	0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
175	mainSizer.Add((10,10),1)
176
177	radiiSizer = wx.FlexGridSizer(2,3,5,5)
178	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL)
179	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
180	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
181	self.objList = {}
182	for id,item in enumerate(self.data['AtomTypes']):
183	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL)
184	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
185	self.objList[bRadii.GetId()] = ['BondRadii',id]
186	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
187	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
188	radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL)
189	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
190	self.objList[aRadii.GetId()] = ['AngleRadii',id]
191	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
192	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
193	radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL)
194	mainSizer.Add(radiiSizer,0,wx.EXPAND)
195	factorSizer = wx.FlexGridSizer(2,2,5,5)
196	Names = ['Bond','Angle']
197	for i,name in enumerate(Names):
198	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL)
199	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
200	self.objList[bondFact.GetId()] = ['Factors',i]
201	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
202	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
203	factorSizer.Add(bondFact)
204	mainSizer.Add(factorSizer,0,wx.EXPAND)
205
206	OkBtn = wx.Button(self.panel,-1,"Ok")
207	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
208	ResetBtn = wx.Button(self.panel,-1,'Reset')
209	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
210	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
211	btnSizer.Add((20,20),1)
212	btnSizer.Add(OkBtn)
213	btnSizer.Add(ResetBtn)
214	btnSizer.Add((20,20),1)
215	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
216	self.panel.SetSizer(mainSizer)
217	self.panel.Fit()
218	self.Fit()
219
220	def OnRadiiVal(self,event):
221	Obj = event.GetEventObject()
222	item = self.objList[Obj.GetId()]
223	try:
224	self.data[item[0]][item[1]] = float(Obj.GetValue())
225	except ValueError:
226	pass
227	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
228
229	def GetData(self):
230	return self.data
231
232	def OnOk(self,event):
233	parent = self.GetParent()
234	parent.Raise()
235	self.EndModal(wx.ID_OK)
236
237	def OnReset(self,event):
238	data = {}
239	self.__default__(data,self.default)
240	self.Draw(self.data)
241
242	class SingleFloatDialog(wx.Dialog):
243
244	def __init__(self,parent,title,prompt,value,limits=[0.,1.]):
245	wx.Dialog.__init__(self,parent,-1,title,
246	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
247	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
248	self.limits = limits
249	self.value = value
250	self.prompt = prompt
251	self.Draw()
252
253	def Draw(self):
254
255	def OnValItem(event):
256	try:
257	val = float(valItem.GetValue())
258	if val < self.limits[0] or val > self.limits[1]:
259	raise ValueError
260	except ValueError:
261	val = self.value
262	self.value = val
263	valItem.SetValue('%.5g'%(self.value))
264
265	self.panel.Destroy()
266	self.panel = wx.Panel(self)
267	mainSizer = wx.BoxSizer(wx.VERTICAL)
268	mainSizer.Add(wx.StaticText(self.panel,-1,self.prompt),0,wx.ALIGN_CENTER)
269	valItem = wx.TextCtrl(self.panel,-1,value='%.5g'%(self.value),style=wx.TE_PROCESS_ENTER)
270	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
271	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
272	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
273	OkBtn = wx.Button(self.panel,-1,"Ok")
274	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
275	CancelBtn = wx.Button(self.panel,-1,'Cancel')
276	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
277	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
278	btnSizer.Add((20,20),1)
279	btnSizer.Add(OkBtn)
280	btnSizer.Add(CancelBtn)
281	btnSizer.Add((20,20),1)
282	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
283	self.panel.SetSizer(mainSizer)
284	self.panel.Fit()
285	self.Fit()
286
287	def GetValue(self):
288	return self.value
289
290	def OnOk(self,event):
291	parent = self.GetParent()
292	parent.Raise()
293	self.EndModal(wx.ID_OK)
294
295	def OnCancel(self,event):
296	parent = self.GetParent()
297	parent.Raise()
298	self.EndModal(wx.ID_CANCEL)
299
300	class GridFractionEditor(wg.PyGridCellEditor):
301	def __init__(self,grid):
302	wg.PyGridCellEditor.__init__(self)
303
304	def Create(self, parent, id, evtHandler):
305	self._tc = wx.TextCtrl(parent, id, "")
306	self._tc.SetInsertionPoint(0)
307	self.SetControl(self._tc)
308
309	if evtHandler:
310	self._tc.PushEventHandler(evtHandler)
311
312	self._tc.Bind(wx.EVT_CHAR, self.OnChar)
313
314	def SetSize(self, rect):
315	self._tc.SetDimensions(rect.x, rect.y, rect.width+2, rect.height+2,
316	wx.SIZE_ALLOW_MINUS_ONE)
317
318	def BeginEdit(self, row, col, grid):
319	self.startValue = grid.GetTable().GetValue(row, col)
320	self._tc.SetValue(str(self.startValue))
321	self._tc.SetInsertionPointEnd()
322	self._tc.SetFocus()
323	self._tc.SetSelection(0, self._tc.GetLastPosition())
324
325	def EndEdit(self, row, col, grid):
326	changed = False
327
328	val = self._tc.GetValue()
329
330	if val != self.startValue:
331	changed = True
332	if '/' in val and '.' not in val:
333	val += '.'
334	try:
335	val = float(eval(val))
336	except (SyntaxError,NameError):
337	val = self.startValue
338	grid.GetTable().SetValue(row, col, val) # update the table
339
340	self.startValue = ''
341	self._tc.SetValue('')
342	return changed
343
344	def Reset(self):
345	self._tc.SetValue(self.startValue)
346	self._tc.SetInsertionPointEnd()
347
348	def Clone(self):
349	return GridFractionEditor(grid)
350
351	def StartingKey(self, evt):
352	self.OnChar(evt)
353	if evt.GetSkipped():
354	self._tc.EmulateKeyPress(evt)
355
356	def OnChar(self, evt):
357	key = evt.GetKeyCode()
358	if key > 255:
359	evt.Skip()
360	return
361	char = chr(key)
362	if char in '.+-/0123456789':
363	self._tc.WriteText(char)
364	else:
365	evt.Skip()
366
367	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
368	indx = []
369	for i,atom in enumerate(atomData):
370	if Draw and atom[-3] in IDs:
371	indx.append(i)
372	elif atom[-1] in IDs:
373	indx.append(i)
374	return indx
375
376	def UpdatePhaseData(G2frame,Item,data,oldPage):
377
378	Atoms = []
379	if G2frame.dataDisplay:
380	G2frame.dataDisplay.Destroy()
381	PhaseName = G2frame.PatternTree.GetItemText(Item)
382	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
383	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
384	G2frame.dataFrame.CreateStatusBar()
385	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
386
387	def SetupGeneral():
388	generalData = data['General']
389	atomData = data['Atoms']
390	generalData['AtomTypes'] = []
391	generalData['Isotopes'] = {}
392	# various patches
393	if 'Isotope' not in generalData:
394	generalData['Isotope'] = {}
395	if 'Data plot type' not in generalData:
396	generalData['Data plot type'] = 'Mustrain'
397	if 'POhkl' not in generalData:
398	generalData['POhkl'] = [0,0,1]
399	if 'Map' not in generalData:
400	generalData['Map'] = mapDefault
401	if 'Flip' not in generalData:
402	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
403	'k-factor':0.1}
404	if 'doPawley' not in generalData:
405	generalData['doPawley'] = False
406	if 'Pawley dmin' not in generalData:
407	generalData['Pawley dmin'] = 1.0
408	if 'Pawley neg wt' not in generalData:
409	generalData['Pawley neg wt'] = 0.0
410
411	# if 'SH Texture' not in generalData:
412	# generalData['SH Texture'] = data['SH Texture']
413	generalData['NoAtoms'] = {}
414	generalData['BondRadii'] = []
415	generalData['AngleRadii'] = []
416	generalData['vdWRadii'] = []
417	generalData['AtomMass'] = []
418	generalData['Color'] = []
419	generalData['Mydir'] = G2frame.dirname
420	cx,ct,cs,cia = [3,1,7,9]
421	if generalData['Type'] =='macromolecular':
422	cx,ct,cs,cia = [6,4,10,12]
423	generalData['AtomPtrs'] = [cx,ct,cs,cia]
424	for atom in atomData:
425	atom[ct] = atom[ct].lower().capitalize() #force to standard form
426	if generalData['AtomTypes'].count(atom[ct]):
427	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
428	elif atom[ct] != 'UNK':
429	Info = G2elem.GetAtomInfo(atom[ct])
430	generalData['AtomTypes'].append(atom[ct])
431	generalData['Z'] = Info['Z']
432	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
433	generalData['BondRadii'].append(Info['Drad'])
434	generalData['AngleRadii'].append(Info['Arad'])
435	generalData['vdWRadii'].append(Info['Vdrad'])
436	if atom[ct] in generalData['Isotope']:
437	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
438	else:
439	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
440	generalData['AtomMass'].append(Info['Mass'])
441	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
442	generalData['Color'].append(Info['Color'])
443	F000X = 0.
444	F000N = 0.
445	for i,elem in enumerate(generalData['AtomTypes']):
446	F000X += generalData['NoAtoms'][elem]*generalData['Z']
447	isotope = generalData['Isotope'][elem]
448	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
449	generalData['F000X'] = F000X
450	generalData['F000N'] = F000N
451
452
453	################################################################################
454	##### General phase routines
455	################################################################################
456
457	def UpdateGeneral():
458
459	''' default dictionary structure for phase data: (taken from GSASII.py)
460	'General':{
461	'Name':PhaseName
462	'Type':'nuclear'
463	'SGData':SGData
464	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
465	'AtomPtrs':[]
466	'Histogram list':['',]
467	'Pawley dmin':1.0,
468	'Pawley neg wt':0.0}
469	'Atoms':[]
470	'Drawing':{}
471	'''
472
473	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
474	SetupGeneral()
475	generalData = data['General']
476	Map = generalData['Map']
477	Flip = generalData['Flip']
478	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
479
480	def NameSizer():
481
482	def OnPhaseName(event):
483	oldName = generalData['Name']
484	generalData['Name'] = NameTxt.GetValue()
485	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
486	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
487	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
488	#Hmm, need to change phase name key in Reflection Lists for each histogram
489
490	def OnPhaseType(event):
491	if not generalData['AtomTypes']: #can change only if no atoms!
492	generalData['Type'] = TypeTxt.GetValue()
493	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
494	wx.CallAfter(UpdateGeneral)
495	else:
496	TypeTxt.SetValue(generalData['Type'])
497
498	def OnSpaceGroup(event):
499	SpcGp = SGTxt.GetValue()
500	SGErr,SGData = G2spc.SpcGroup(SpcGp)
501	if SGErr:
502	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
503	SGTxt.SetValue(generalData['SGData']['SpGrp'])
504	msg = 'Space Group Error'
505	Style = wx.ICON_EXCLAMATION
506	else:
507	text = G2spc.SGPrint(SGData)
508	generalData['SGData'] = SGData
509	msg = 'Space Group Information'
510	Style = wx.ICON_INFORMATION
511	Text = ''
512	for line in text:
513	Text += line+'\n'
514	wx.MessageBox(Text,caption=msg,style=Style)
515	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
516	wx.CallAfter(UpdateGeneral)
517
518	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
519	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
520	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
521	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
522	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
523	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
524	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
525	if len(data['Atoms']):
526	choices = phaseTypes[:-1]
527	else:
528	choices = phaseTypes
529	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
530	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
531	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
532	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
533	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
534	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
535	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
536	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
537	return nameSizer
538
539	def CellSizer():
540
541	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
542	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
543	[['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])],
544	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
545	[True,True,True,False],[0,1,2,0])],
546	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
547	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
548	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
549	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
550	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
551	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
552	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
553	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
554	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
555
556	def OnCellRef(event):
557	generalData['Cell'][0] = cellRef.GetValue()
558
559	def OnCellChange(event):
560	SGData = generalData['SGData']
561	laue = SGData['SGLaue']
562	if laue == '2/m':
563	laue += SGData['SGUniq']
564	cell = generalData['Cell']
565	Obj = event.GetEventObject()
566	ObjId = cellList.index(Obj.GetId())
567	try:
568	value = max(1.0,float(Obj.GetValue()))
569	except ValueError:
570	if ObjId < 3: #bad cell edge - reset
571	value = controls[6+ObjId]
572	else: #bad angle
573	value = 90.
574	if laue in ['m3','m3m']:
575	cell[1] = cell[2] = cell[3] = value
576	cell[4] = cell[5] = cell[6] = 90.0
577	Obj.SetValue("%.5f"%(cell[1]))
578	elif laue in ['3R','3mR']:
579	if ObjId == 0:
580	cell[1] = cell[2] = cell[3] = value
581	Obj.SetValue("%.5f"%(cell[1]))
582	else:
583	cell[4] = cell[5] = cell[6] = value
584	Obj.SetValue("%.5f"%(cell[4]))
585	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
586	cell[4] = cell[5] = 90.
587	cell[6] = 120.
588	if laue in ['4/m','4/mmm']:
589	cell[6] = 90.
590	if ObjId == 0:
591	cell[1] = cell[2] = value
592	Obj.SetValue("%.5f"%(cell[1]))
593	else:
594	cell[3] = value
595	Obj.SetValue("%.5f"%(cell[3]))
596	elif laue in ['mmm']:
597	cell[ObjId+1] = value
598	cell[4] = cell[5] = cell[6] = 90.
599	Obj.SetValue("%.5f"%(cell[ObjId+1]))
600	elif laue in ['2/m'+'a']:
601	cell[5] = cell[6] = 90.
602	if ObjId != 3:
603	cell[ObjId+1] = value
604	Obj.SetValue("%.5f"%(cell[ObjId+1]))
605	else:
606	cell[4] = value
607	Obj.SetValue("%.3f"%(cell[4]))
608	elif laue in ['2/m'+'b']:
609	cell[4] = cell[6] = 90.
610	if ObjId != 3:
611	cell[ObjId+1] = value
612	Obj.SetValue("%.5f"%(cell[ObjId+1]))
613	else:
614	cell[5] = value
615	Obj.SetValue("%.3f"%(cell[5]))
616	elif laue in ['2/m'+'c']:
617	cell[5] = cell[6] = 90.
618	if ObjId != 3:
619	cell[ObjId+1] = value
620	Obj.SetValue("%.5f"%(cell[ObjId+1]))
621	else:
622	cell[6] = value
623	Obj.SetValue("%.3f"%(cell[6]))
624	else:
625	cell[ObjId+1] = value
626	if ObjId < 3:
627	Obj.SetValue("%.5f"%(cell[1+ObjId]))
628	else:
629	Obj.SetValue("%.3f"%(cell[1+ObjId]))
630	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
631	volVal.SetValue("%.3f"%(cell[7]))
632	density,mattCoeff = G2mth.getDensity(generalData)
633	if denSizer:
634	denSizer[1].SetValue('%.3f'%(density))
635	if denSizer[2]:
636	denSizer[2].SetValue('%.3f'%(mattCoeff))
637	generalData['Cell'] = cell
638
639	cell = generalData['Cell']
640	laue = generalData['SGData']['SGLaue']
641	if laue == '2/m':
642	laue += generalData['SGData']['SGUniq']
643	for cellGUI in cellGUIlist:
644	if laue in cellGUI[0]:
645	useGUI = cellGUI
646	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
647	if PWDR:
648	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
649	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
650	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
651	cellRef.SetValue(cell[0])
652	cellList = []
653	for txt,fmt,ifEdit,Id in useGUI[2]:
654	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
655	if ifEdit: #a,b,c,etc.
656	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
657	style=wx.TE_PROCESS_ENTER)
658	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
659	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
660	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
661	cellList.append(cellVal.GetId())
662	else: #volume
663	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
664	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
665	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
666	return cellSizer
667
668	def ElemSizer():
669
670	def OnIsotope(event):
671	Obj = event.GetEventObject()
672	item = Indx[Obj.GetId()]
673	isotope = Obj.GetValue()
674	generalData['Isotope'][item] = isotope
675	indx = generalData['AtomTypes'].index(item)
676	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
677	density,mattCoeff = G2mth.getDensity(generalData)
678	denSizer[1].SetValue('%.3f'%(density))
679	if denSizer[2]:
680	denSizer[2].SetValue('%.3f'%(mattCoeff))
681
682	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
683	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
684	for elem in generalData['AtomTypes']:
685	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
686	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
687	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
688	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
689	for elem in generalData['AtomTypes']:
690	choices = generalData['Isotopes'][elem].keys()
691	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
692	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
693	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
694	Indx[isoSel.GetId()] = elem
695	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
696	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
697	for elem in generalData['AtomTypes']:
698	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
699	style=wx.TE_READONLY)
700	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
701	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
702	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
703	for wt in generalData['AtomMass']:
704	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
705	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
706	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
707	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
708	for rad in generalData['BondRadii']:
709	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
710	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
711	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
712	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
713	for rad in generalData['AngleRadii']:
714	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
715	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
716	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
717	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
718	for rad in generalData['vdWRadii']:
719	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
720	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
721	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
722	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
723	for R,G,B in generalData['Color']:
724	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
725	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
726	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
727	return elemSizer
728
729	def DenSizer():
730
731	mass = G2mth.getMass(generalData)
732	density,mattCoeff = G2mth.getDensity(generalData)
733	denSizer = wx.BoxSizer(wx.HORIZONTAL)
734	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
735	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
736	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
737	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
738	mattTxt = None
739	if generalData['Type'] == 'macromolecular' and mass > 0.0:
740	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
741	0,wx.ALIGN_CENTER_VERTICAL)
742	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
743	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
744	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
745	return denSizer,denTxt,mattTxt
746
747	def PawleySizer():
748
749	def OnPawleyRef(event):
750	generalData['doPawley'] = pawlRef.GetValue()
751
752	def OnPawleyVal(event):
753	try:
754	dmin = float(pawlVal.GetValue())
755	if 0.25 <= dmin <= 20.:
756	generalData['Pawley dmin'] = dmin
757	except ValueError:
758	pass
759	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
760
761	def OnPawleyNegWt(event):
762	try:
763	wt = float(pawlNegWt.GetValue())
764	if 0. <= wt <= 1.:
765	generalData['Pawley neg wt'] = wt
766	except ValueError:
767	pass
768	pawlNegWt.SetValue("%.3g"%(generalData['Pawley neg wt'])) #reset in case of error
769
770	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
771	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
772	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
773	pawlRef.SetValue(generalData['doPawley'])
774	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
775	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
776	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
777	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
778	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
779	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
780	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
781	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
782	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.3g'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
783	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
784	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
785	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
786	return pawleySizer
787
788	def MapSizer():
789
790	def OnMapType(event):
791	Map['MapType'] = mapType.GetValue()
792
793	def OnRefList(event):
794	Map['RefList'] = refList.GetValue()
795
796	def OnResVal(event):
797	try:
798	res = float(mapRes.GetValue())
799	if 0.25 <= res <= 20.:
800	Map['Resolution'] = res
801	except ValueError:
802	pass
803	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
804
805	def OnCutOff(event):
806	try:
807	res = float(cutOff.GetValue())
808	if 10.0 <= res <= 100.:
809	Map['cutOff'] = res
810	except ValueError:
811	pass
812	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
813
814	#patch
815	if 'cutOff' not in Map:
816	Map['cutOff'] = 100.0
817	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
818	refList = data['Histograms'].keys()
819	if not generalData['AtomTypes']:
820	mapTypes = ['Patterson',]
821	Map['MapType'] = 'Patterson'
822	mapSizer = wx.BoxSizer(wx.VERTICAL)
823	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
824	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
825	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
826	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
827	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
828	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
829	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
830	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
831	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
832	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
833	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
834	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
835	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
836	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
837	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
838	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
839	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
840	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
841	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
842	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
843	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
844	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
845	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
846	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
847	return mapSizer
848
849	def FlipSizer():
850
851	def OnRefList(event):
852	Flip['RefList'] = refList.GetValue()
853
854	def OnNormElem(event):
855	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
856	if PE.ShowModal() == wx.ID_OK:
857	Flip['Norm element'] = PE.Elem.strip()
858	normElem.SetLabel(Flip['Norm element'])
859	PE.Destroy()
860
861	def OnResVal(event):
862	try:
863	res = float(flipRes.GetValue())
864	if 0.25 <= res <= 20.:
865	Flip['Resolution'] = res
866	except ValueError:
867	pass
868	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
869
870	def OnkFactor(event):
871	try:
872	res = float(kFactor.GetValue())
873	if 0.1 <= res <= 1.2:
874	Flip['k-factor'] = res
875	except ValueError:
876	pass
877	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
878
879	refList = data['Histograms'].keys()
880	flipSizer = wx.BoxSizer(wx.VERTICAL)
881	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
882	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
883	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
884	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
885	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
886	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
887	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
888	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
889	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
890	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
891	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
892	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
893	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
894	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
895	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
896	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
897	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
898	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
899	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
900	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
901	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
902	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
903	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
904	return flipSizer
905
906	General.DestroyChildren()
907	dataDisplay = wx.Panel(General)
908	mainSizer = wx.BoxSizer(wx.VERTICAL)
909	mainSizer.Add((5,5),0)
910	mainSizer.Add(NameSizer(),0)
911	mainSizer.Add((5,5),0)
912	mainSizer.Add(CellSizer(),0)
913	mainSizer.Add((5,5),0)
914
915	Indx = {}
916	denSizer = None
917	if len(generalData['AtomTypes']):
918	denSizer = DenSizer()
919	mainSizer.Add(denSizer[0])
920	mainSizer.Add((5,5),0)
921	mainSizer.Add(ElemSizer())
922
923	mainSizer.Add((5,5),0)
924	mainSizer.Add(PawleySizer())
925
926	mainSizer.Add((5,5),0)
927	mainSizer.Add(MapSizer())
928
929	mainSizer.Add((5,5),0)
930	mainSizer.Add(FlipSizer())
931
932	dataDisplay.SetSizer(mainSizer)
933	Size = mainSizer.Fit(G2frame.dataFrame)
934	Size[1] += 35 #compensate for status bar
935	dataDisplay.SetSize(Size)
936	G2frame.dataFrame.SetStatusText('')
937	G2frame.dataFrame.setSizePosLeft(Size)
938
939	################################################################################
940	##### Atom routines
941	################################################################################
942
943	def FillAtomsGrid():
944
945	G2frame.dataFrame.setSizePosLeft([700,300])
946	generalData = data['General']
947	atomData = data['Atoms']
948	DData = data['Drawing']
949	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
950	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATOMVIEWINSERT]
951	if atomData:
952	for item in Items:
953	G2frame.dataFrame.AtomsMenu.Enable(item,True)
954	else:
955	for item in Items:
956	G2frame.dataFrame.AtomsMenu.Enable(item,False)
957	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD]
958	if data['Drawing']['showABC']:
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
965	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
966	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
967	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
968	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
969	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
970	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
971	if generalData['Type'] == 'magnetic':
972	colLabels += ['Mx','My','Mz']
973	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
974	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
975	elif generalData['Type'] == 'macromolecular':
976	colLabels = ['res no','residue','chain'] + colLabels
977	Types = [wg.GRID_VALUE_STRING,
978	wg.GRID_VALUE_CHOICE+AAchoice,
979	wg.GRID_VALUE_STRING] + Types
980	elif generalData['Type'] == 'modulated':
981	Types += []
982	colLabels += []
983
984	def RefreshAtomGrid(event):
985
986	r,c = event.GetRow(),event.GetCol()
987	if r < 0 and c < 0:
988	for row in range(Atoms.GetNumberRows()):
989	Atoms.SelectRow(row,True)
990	if r < 0: #double click on col label! Change all atoms!
991	sel = -1
992	noSkip = True
993	if Atoms.GetColLabelValue(c) == 'refine':
994	Type = generalData['Type']
995	if Type in ['nuclear','macromolecular']:
996	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
997	elif Type in ['magnetic',]:
998	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
999	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1000	if dlg.ShowModal() == wx.ID_OK:
1001	sel = dlg.GetSelections()
1002	parms = ''
1003	for x in sel:
1004	parms += choice[x][0]
1005	dlg.Destroy()
1006	elif Atoms.GetColLabelValue(c) == 'I/A':
1007	choice = ['Isotropic','Anisotropic']
1008	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
1009	if dlg.ShowModal() == wx.ID_OK:
1010	sel = dlg.GetSelection()
1011	parms = choice[sel][0]
1012	dlg.Destroy()
1013	elif Atoms.GetColLabelValue(c) == 'Type':
1014	choice = generalData['AtomTypes']
1015	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
1016	if dlg.ShowModal() == wx.ID_OK:
1017	sel = dlg.GetSelection()
1018	parms = choice[sel]
1019	noSkip = False
1020	Atoms.ClearSelection()
1021	for row in range(Atoms.GetNumberRows()):
1022	if parms == atomData[row][c]:
1023	Atoms.SelectRow(row,True)
1024	dlg.Destroy()
1025	SetupGeneral()
1026	elif Atoms.GetColLabelValue(c) == 'residue':
1027	choice = []
1028	for r in range(Atoms.GetNumberRows()):
1029	if str(atomData[r][c]) not in choice:
1030	choice.append(str(atomData[r][c]))
1031	choice.sort()
1032	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
1033	if dlg.ShowModal() == wx.ID_OK:
1034	sel = dlg.GetSelection()
1035	parms = choice[sel]
1036	noSkip = False
1037	Atoms.ClearSelection()
1038	for row in range(Atoms.GetNumberRows()):
1039	if parms == atomData[row][c]:
1040	Atoms.SelectRow(row,True)
1041	dlg.Destroy()
1042	elif Atoms.GetColLabelValue(c) == 'res no':
1043	choice = []
1044	for r in range(Atoms.GetNumberRows()):
1045	if str(atomData[r][c]) not in choice:
1046	choice.append(str(atomData[r][c]))
1047	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
1048	if dlg.ShowModal() == wx.ID_OK:
1049	sel = dlg.GetSelection()
1050	parms = choice[sel]
1051	noSkip = False
1052	Atoms.ClearSelection()
1053	for row in range(Atoms.GetNumberRows()):
1054	if int(parms) == atomData[row][c]:
1055	Atoms.SelectRow(row,True)
1056	dlg.Destroy()
1057	elif Atoms.GetColLabelValue(c) == 'chain':
1058	choice = []
1059	for r in range(Atoms.GetNumberRows()):
1060	if atomData[r][c] not in choice:
1061	choice.append(atomData[r][c])
1062	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
1063	if dlg.ShowModal() == wx.ID_OK:
1064	sel = dlg.GetSelection()
1065	parms = choice[sel]
1066	noSkip = False
1067	Atoms.ClearSelection()
1068	for row in range(Atoms.GetNumberRows()):
1069	if parms == atomData[row][c]:
1070	Atoms.SelectRow(row,True)
1071	dlg.Destroy()
1072	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
1073	pass #& then change all 'I' atoms
1074	if sel >= 0 and noSkip:
1075	ui = colLabels.index('U11')
1076	us = colLabels.index('Uiso')
1077	ss = colLabels.index('site sym')
1078	for r in range(Atoms.GetNumberRows()):
1079	ID = atomData[r][-1]
1080	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
1081	if parms == 'A': #'I' --> 'A'
1082	Uiso = float(Atoms.GetCellValue(r,us))
1083	sytsym = atomData[r][ss]
1084	CSI = G2spc.GetCSuinel(sytsym)
1085	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
1086	atomData[r][us] = 0.0
1087	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
1088	for i in range(6):
1089	ci = ui+i
1090	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1091	if CSI[2][i]:
1092	Atoms.SetCellStyle(r,ci,WHITE,False)
1093	else: #'A' --> 'I'
1094	Uij = atomData[r][ui:ui+6]
1095	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
1096	atomData[r][us] = Uiso
1097	Atoms.SetCellStyle(r,us,WHITE,False)
1098	for i in range(6):
1099	ci = ui+i
1100	atomData[r][ci] = 0.0
1101	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1102	atomData[r][c] = parms
1103	if 'Atoms' in data['Drawing']:
1104	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1105	FillAtomsGrid()
1106
1107	def ChangeAtomCell(event):
1108
1109	def chkUij(Uij,CSI): #needs to do something!!!
1110	return Uij
1111
1112	r,c = event.GetRow(),event.GetCol()
1113	if r >= 0 and c >= 0:
1114	ID = atomData[r][-1]
1115	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1116	ci = colLabels.index('x')
1117	XYZ = atomData[r][ci:ci+3]
1118	if None in XYZ:
1119	XYZ = [0,0,0]
1120	SScol = colLabels.index('site sym')
1121	Mulcol = colLabels.index('mult')
1122	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1123	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1124	atomData[r][SScol] = Sytsym
1125	atomData[r][Mulcol] = Mult
1126	if atomData[r][colLabels.index('I/A')] == 'A':
1127	ui = colLabels.index('U11')
1128	CSI = G2spc.GetCSuinel(Sytsym)
1129	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1130	for i in range(6):
1131	ci = i+ui
1132	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1133	if CSI[2][i]:
1134	Atoms.SetCellStyle(r,ci,WHITE,False)
1135	SetupGeneral()
1136	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1137	if atomData[r][c] == 'I':
1138	Uij = atomData[r][c+2:c+8]
1139	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1140	Atoms.SetCellStyle(r,c+1,WHITE,False)
1141	Atoms.SetCellTextColour(r,c+1,BLACK)
1142	for i in range(6):
1143	ci = i+colLabels.index('U11')
1144	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1145	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1146	atomData[r][ci] = 0.0
1147	else:
1148	value = atomData[r][c+1]
1149	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1150	atomData[r][c+1] = 0.0
1151	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1152	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1153	for i in range(6):
1154	ci = i+colLabels.index('U11')
1155	atomData[r][ci] = value*CSI[3][i]
1156	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1157	Atoms.SetCellTextColour(r,ci,BLACK)
1158	if CSI[2][i]:
1159	Atoms.SetCellStyle(r,ci,WHITE,False)
1160	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1161	value = atomData[r][c]
1162	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1163	iUij = CSI[0][c-colLabels.index('U11')]
1164	for i in range(6):
1165	if iUij == CSI[0][i]:
1166	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1167	if 'Atoms' in data['Drawing']:
1168	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1169	FindBondsDraw()
1170
1171	def AtomTypeSelect(event):
1172	r,c = event.GetRow(),event.GetCol()
1173	if Atoms.GetColLabelValue(c) == 'Type':
1174	PE = G2elemGUI.PickElement(G2frame)
1175	if PE.ShowModal() == wx.ID_OK:
1176	if PE.Elem != 'None':
1177	atomData[r][c] = PE.Elem.strip()
1178	name = atomData[r][c]
1179	if len(name) in [2,4]:
1180	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1181	else:
1182	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1183	PE.Destroy()
1184	SetupGeneral()
1185	FillAtomsGrid()
1186	value = Atoms.GetCellValue(r,c)
1187	atomData[r][c] = value
1188	ID = atomData[r][-1]
1189	if 'Atoms' in data['Drawing']:
1190	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1191	SetupGeneral()
1192	else:
1193	event.Skip()
1194
1195	def RowSelect(event):
1196	r,c = event.GetRow(),event.GetCol()
1197	if r < 0 and c < 0:
1198	if Atoms.IsSelection():
1199	Atoms.ClearSelection()
1200	elif c < 0: #only row clicks
1201	if event.ControlDown():
1202	if r in Atoms.GetSelectedRows():
1203	Atoms.DeselectRow(r)
1204	else:
1205	Atoms.SelectRow(r,True)
1206	elif event.ShiftDown():
1207	for row in range(r+1):
1208	Atoms.SelectRow(row,True)
1209	else:
1210	Atoms.ClearSelection()
1211	Atoms.SelectRow(r,True)
1212
1213	def ChangeSelection(event):
1214	r,c = event.GetRow(),event.GetCol()
1215	if r < 0 and c < 0:
1216	Atoms.ClearSelection()
1217	if c < 0:
1218	if r in Atoms.GetSelectedRows():
1219	Atoms.DeselectRow(r)
1220	else:
1221	Atoms.SelectRow(r,True)
1222	if r < 0:
1223	if c in Atoms.GetSelectedCols():
1224	Atoms.DeselectCol(c)
1225	else:
1226	Atoms.SelectCol(c,True)
1227
1228	SGData = data['General']['SGData']
1229	G2frame.dataFrame.SetStatusText('')
1230	if SGData['SGPolax']:
1231	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1232	table = []
1233	rowLabels = []
1234	for i,atom in enumerate(atomData):
1235	table.append(atom)
1236	rowLabels.append(str(i))
1237	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1238	Atoms.SetTable(atomTable, True)
1239	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1240	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1241	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1242	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1243	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1244	Atoms.SetMargins(0,0)
1245	Atoms.AutoSizeColumns(False)
1246	colType = colLabels.index('Type')
1247	colSS = colLabels.index('site sym')
1248	colX = colLabels.index('x')
1249	colIA = colLabels.index('I/A')
1250	colU11 = colLabels.index('U11')
1251	colUiso = colLabels.index('Uiso')
1252	attr = wx.grid.GridCellAttr()
1253	attr.SetEditor(GridFractionEditor(Atoms))
1254	for c in range(colX,colX+3):
1255	Atoms.SetColAttr(c, attr)
1256	for i in range(colU11-1,colU11+6):
1257	Atoms.SetColSize(i,50)
1258	for row in range(Atoms.GetNumberRows()):
1259	Atoms.SetReadOnly(row,colType,True)
1260	Atoms.SetReadOnly(row,colSS,True) #site sym
1261	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1262	if Atoms.GetCellValue(row,colIA) == 'A':
1263	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1264	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1265	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1266	for i in range(6):
1267	ci = colU11+i
1268	Atoms.SetCellTextColour(row,ci,BLACK)
1269	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1270	if CSI[2][i]:
1271	Atoms.SetCellStyle(row,ci,WHITE,False)
1272	else:
1273	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1274	Atoms.SetCellTextColour(row,colUiso,BLACK)
1275	for i in range(6):
1276	ci = colU11+i
1277	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1278	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1279
1280	def OnAtomAdd(event):
1281	AtomAdd(0,0,0)
1282	FillAtomsGrid()
1283	event.StopPropagation()
1284
1285	def OnAtomViewAdd(event):
1286	try:
1287	drawData = data['Drawing']
1288	x,y,z = drawData['viewPoint'][0]
1289	AtomAdd(x,y,z)
1290	except:
1291	AtomAdd(0,0,0)
1292	FillAtomsGrid()
1293	event.StopPropagation()
1294
1295	def AtomAdd(x,y,z,El='H'):
1296	atomData = data['Atoms']
1297	generalData = data['General']
1298	Ncol = Atoms.GetNumberCols()
1299	atId = ran.randint(0,sys.maxint)
1300	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1301	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1302	if generalData['Type'] == 'macromolecular':
1303	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1304	elif generalData['Type'] == 'nuclear':
1305	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1306	elif generalData['Type'] == 'magnetic':
1307	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1308	SetupGeneral()
1309	if 'Atoms' in data['Drawing']:
1310	DrawAtomAdd(data['Drawing'],atomData[-1])
1311	G2plt.PlotStructure(G2frame,data)
1312
1313	def OnAtomInsert(event):
1314	AtomInsert(0,0,0)
1315	FillAtomsGrid()
1316	event.StopPropagation()
1317
1318	def OnAtomViewInsert(event):
1319	if 'Drawing' in data:
1320	drawData = data['Drawing']
1321	x,y,z = drawData['viewPoint'][0]
1322	AtomAdd(x,y,z)
1323	FillAtomsGrid()
1324	event.StopPropagation()
1325
1326	def AtomInsert(x,y,z):
1327	indx = Atoms.GetSelectedRows()
1328	if indx:
1329	indx = indx[0]
1330	atomData = data['Atoms']
1331	generalData = data['General']
1332	Ncol = Atoms.GetNumberCols()
1333	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1334	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1335	atId = ran.randint(0,sys.maxint)
1336	if generalData['Type'] == 'macromolecular':
1337	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1338	elif generalData['Type'] == 'nuclear':
1339	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1340	elif generalData['Type'] == 'magnetic':
1341	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])
1342	SetupGeneral()
1343
1344	def AtomDelete(event):
1345	indx = Atoms.GetSelectedRows()
1346	IDs = []
1347	if indx:
1348	atomData = data['Atoms']
1349	indx.reverse()
1350	for ind in indx:
1351	atom = atomData[ind]
1352	IDs.append(atom[-1])
1353	del atomData[ind]
1354	if 'Atoms' in data['Drawing']:
1355	DrawAtomsDeleteByIDs(IDs)
1356	wx.CallAfter(FillAtomsGrid)
1357	G2plt.PlotStructure(G2frame,data)
1358	SetupGeneral()
1359	event.StopPropagation()
1360
1361	def AtomRefine(event):
1362	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1363	c = colLabels.index('refine')
1364	indx = Atoms.GetSelectedRows()
1365	if indx:
1366	atomData = data['Atoms']
1367	generalData = data['General']
1368	Type = generalData['Type']
1369	if Type in ['nuclear','macromolecular']:
1370	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1371	elif Type == 'magnetic':
1372	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1373	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1374	if dlg.ShowModal() == wx.ID_OK:
1375	sel = dlg.GetSelections()
1376	parms = ''
1377	for x in sel:
1378	parms += choice[x][0]
1379	for r in indx:
1380	atomData[r][c] = parms
1381	Atoms.ForceRefresh()
1382	dlg.Destroy()
1383
1384	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1385	indx = Atoms.GetSelectedRows()
1386	if indx:
1387	atomData = data['Atoms']
1388	generalData = data['General']
1389	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1390	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1391	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1392	if dlg.ShowModal() == wx.ID_OK:
1393	sel = dlg.GetSelection()
1394	parm = choices[sel]
1395	cid = colLabels.index(parm)
1396	dlg.Destroy()
1397	if parm in ['Type']:
1398	dlg = G2elemGUI.PickElement(G2frame)
1399	if dlg.ShowModal() == wx.ID_OK:
1400	if dlg.Elem not in ['None']:
1401	El = dlg.Elem.strip()
1402	for r in indx:
1403	atomData[r][cid] = El
1404	if len(El) in [2,4]:
1405	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1406	else:
1407	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1408	SetupGeneral()
1409	if 'Atoms' in data['Drawing']:
1410	for r in indx:
1411	ID = atomData[r][-1]
1412	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1413	FillAtomsGrid()
1414	dlg.Destroy()
1415	elif parm in ['Name',]:
1416	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1417	wx.YES_NO \| wx.ICON_QUESTION)
1418	try:
1419	result = dlg.ShowModal()
1420	if result == wx.ID_YES:
1421	for r in indx:
1422	El = atomData[r][cid+1]
1423	if len(El) in [2,4]:
1424	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1425	else:
1426	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1427	FillAtomsGrid()
1428	finally:
1429	dlg.Destroy()
1430
1431	elif parm in ['I/A']:
1432	choices = ['Isotropic','Anisotropic']
1433	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1434	if dlg.ShowModal() == wx.ID_OK:
1435	sel = dlg.GetSelection()
1436	parm = choices[sel][0]
1437	for r in indx:
1438	atomData[r][cid] = parm
1439	FillAtomsGrid()
1440	dlg.Destroy()
1441	elif parm in ['frac','Uiso']:
1442	limits = [0.,1.]
1443	val = 1.0
1444	if parm in ['Uiso']:
1445	limits = [0.,0.25]
1446	val = 0.01
1447	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1448	if dlg.ShowModal() == wx.ID_OK:
1449	parm = dlg.GetValue()
1450	for r in indx:
1451	atomData[r][cid] = parm
1452	SetupGeneral()
1453	FillAtomsGrid()
1454	dlg.Destroy()
1455	elif parm in ['x','y','z']:
1456	limits = [-1.,1.]
1457	val = 0.
1458	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1459	if dlg.ShowModal() == wx.ID_OK:
1460	parm = dlg.GetValue()
1461	for r in indx:
1462	atomData[r][cid] += parm
1463	SetupGeneral()
1464	FillAtomsGrid()
1465	dlg.Destroy()
1466
1467	def AtomTransform(event):
1468	indx = Atoms.GetSelectedRows()
1469	if indx:
1470	generalData = data['General']
1471	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1472	cx = colLabels.index('x')
1473	cuia = colLabels.index('I/A')
1474	cuij = colLabels.index('U11')
1475	css = colLabels.index('site sym')
1476	atomData = data['Atoms']
1477	generalData = data['General']
1478	SGData = generalData['SGData']
1479	dlg = SymOpDialog(G2frame,SGData,True,True)
1480	try:
1481	if dlg.ShowModal() == wx.ID_OK:
1482	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1483	Cell = np.array(Cell)
1484	cent = SGData['SGCen'][Cent]
1485	M,T = SGData['SGOps'][Opr]
1486	for ind in indx:
1487	XYZ = np.array(atomData[ind][cx:cx+3])
1488	XYZ = np.inner(M,XYZ)+T
1489	if Inv:
1490	XYZ = -XYZ
1491	XYZ = XYZ+cent+Cell
1492	if Force:
1493	XYZ = G2spc.MoveToUnitCell(XYZ)
1494	if New:
1495	atom = copy.copy(atomData[ind])
1496	else:
1497	atom = atomData[ind]
1498	atom[cx:cx+3] = XYZ
1499	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1500	if atom[cuia] == 'A':
1501	Uij = atom[cuij:cuij+6]
1502	U = G2spc.Uij2U(Uij)
1503	U = np.inner(np.inner(M,U),M)
1504	Uij = G2spc.U2Uij(U)
1505	atom[cuij:cuij+6] = Uij
1506	if New:
1507	atomData.append(atom)
1508	finally:
1509	dlg.Destroy()
1510	Atoms.ClearSelection()
1511	if New:
1512	FillAtomsGrid()
1513	else:
1514	Atoms.ForceRefresh()
1515
1516	def OnDistAngle(event):
1517	indx = Atoms.GetSelectedRows()
1518	Oxyz = []
1519	xyz = []
1520	DisAglData = {}
1521	DisAglCtls = {}
1522	if indx:
1523	generalData = data['General']
1524	DisAglData['OrigIndx'] = indx
1525	if 'DisAglCtls' in generalData:
1526	DisAglCtls = generalData['DisAglCtls']
1527	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1528	if dlg.ShowModal() == wx.ID_OK:
1529	DisAglCtls = dlg.GetData()
1530	dlg.Destroy()
1531	generalData['DisAglCtls'] = DisAglCtls
1532	atomData = data['Atoms']
1533	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1534	cx = colLabels.index('x')
1535	cn = colLabels.index('Name')
1536	for i,atom in enumerate(atomData):
1537	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1538	if i in indx:
1539	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1540	DisAglData['OrigAtoms'] = Oxyz
1541	DisAglData['TargAtoms'] = xyz
1542	generalData = data['General']
1543	DisAglData['SGData'] = generalData['SGData']
1544	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1545	if 'pId' in data:
1546	DisAglData['pId'] = data['pId']
1547	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1548	G2str.DistAngle(DisAglCtls,DisAglData)
1549
1550	################################################################################
1551	#Structure drawing GUI stuff
1552	################################################################################
1553
1554	def SetupDrawingData():
1555	generalData = data['General']
1556	atomData = data['Atoms']
1557	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1558	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1559	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1560	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1561	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1562	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,
1563	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1564	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1565	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1566	'Quaternion':[0.0,0.0,1.0,0.0],'bondList':{},'viewDir':[0,0,1]}
1567	try:
1568	drawingData = data['Drawing']
1569	except KeyError:
1570	data['Drawing'] = {}
1571	drawingData = data['Drawing']
1572	if not drawingData: #fill with defaults if empty
1573	drawingData.update(defaultDrawing)
1574	if 'contourLevel' not in drawingData:
1575	drawingData['contourLevel'] = 1.
1576	if 'viewDir' not in drawingData:
1577	drawingData['viewDir'] = [0,0,1]
1578	if 'Quaternion' not in drawingData:
1579	drawingData['Quaternion'] = [0.0,0.0,1.0,0.0]
1580	cx,ct,cs,ci = [0,0,0,0]
1581	if generalData['Type'] == 'nuclear':
1582	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1583	elif generalData['Type'] == 'macromolecular':
1584	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1585	elif generalData['Type'] == 'magnetic':
1586	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1587	# elif generalData['Type'] == 'modulated':
1588	# ????? for future
1589	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1590	if not drawingData.get('Atoms'):
1591	for atom in atomData:
1592	DrawAtomAdd(drawingData,atom)
1593	data['Drawing'] = drawingData
1594
1595	def MakeDrawAtom(atom,oldatom=None):
1596	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1597	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1598	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1599	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1600	generalData = data['General']
1601	SGData = generalData['SGData']
1602	if generalData['Type'] == 'nuclear':
1603	if oldatom:
1604	opr = oldatom[5]
1605	if atom[9] == 'A':
1606	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1607	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1608	else:
1609	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1610	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1611	else:
1612	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1613	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1614	ct,cs = [1,8] #type & color
1615	elif generalData['Type'] == 'macromolecular':
1616	try:
1617	oneLetter = AA3letter.index(atom[1])
1618	except ValueError:
1619	oneLetter = -1
1620	atomInfo = [[atom[1].strip()+atom[0],]+
1621	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1622	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1623	ct,cs = [4,11] #type & color
1624	elif generalData['Type'] == 'magnetic':
1625	if oldatom:
1626	atomInfo = [atom[:2]+oldatom[3:]][0]
1627	else:
1628	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1629	ct,cs = [1,8] #type & color
1630	# elif generalData['Type'] == 'modulated':
1631	# ????? for future
1632	atNum = generalData['AtomTypes'].index(atom[ct])
1633	atomInfo[cs] = list(generalData['Color'][atNum])
1634	return atomInfo
1635
1636	def DrawAtomAdd(drawingData,atom):
1637	drawingData['Atoms'].append(MakeDrawAtom(atom))
1638
1639	def DrawAtomsReplaceByID(drawingData,atom,ID):
1640	IDs = [ID,]
1641	atomData = drawingData['Atoms']
1642	indx = FindAtomIndexByIDs(atomData,IDs)
1643	for ind in indx:
1644	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1645
1646	def OnRestraint(event):
1647	indx = drawAtoms.GetSelectedRows()
1648	restData = G2frame.PatternTree.GetItemPyData(
1649	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1650	drawingData = data['Drawing']
1651	generalData = data['General']
1652	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1653	cx,ct,cs,ci = drawingData['atomPtrs']
1654	atomData = drawingData['Atoms']
1655	atNames = []
1656	atXYZ = []
1657	atSymOp = []
1658	atIndx = []
1659	for item in indx:
1660	atNames.append(atomData[item][ct-1])
1661	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1662	atSymOp.append(atomData[item][cs-1])
1663	atIndx.append(atomData[item][ci])
1664	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1665	try:
1666	bondData = restData[PhaseName]['Bond']
1667	except KeyError:
1668	bondData = {'wtFactor':1.0,'Bonds':[]}
1669	restData[PhaseName] = {}
1670	restData[PhaseName]['Bond'] = bondData
1671	dist = G2mth.getRestDist(atXYZ,Amat)
1672	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1673	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1674	try:
1675	angleData = restData[PhaseName]['Angle']
1676	except KeyError:
1677	angleData = {'wtFactor':1.0,'Angles':[]}
1678	restData[PhaseName] = {}
1679	restData[PhaseName]['Angle'] = angleData
1680	angle = G2mth.getRestAngle(atXYZ,Amat)
1681	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1682	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1683	try:
1684	planeData = restData[PhaseName]['Plane']
1685	except KeyError:
1686	planeData = {'wtFactor':1.0,'Planes':[]}
1687	restData[PhaseName] = {}
1688	restData[PhaseName]['Plane'] = planeData
1689	plane = G2mth.getRestPlane(atXYZ,Amat)
1690	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1691	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1692	try:
1693	chiralData = restData[PhaseName]['Chiral']
1694	except KeyError:
1695	chiralData = {'wtFactor':1.0,'Volumes':[]}
1696	restData[PhaseName] = {}
1697	restData[PhaseName]['Chiral'] = chiralData
1698	volume = G2mth.getRestChiral(atXYZ,Amat)
1699	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1700	else:
1701	print '**** ERROR wrong number of atoms selected for this restraint'
1702	return
1703	G2frame.PatternTree.SetItemPyData(
1704	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1705
1706	################################################################################
1707	##### Atom draw routines
1708	################################################################################
1709
1710	def UpdateDrawAtoms():
1711	G2frame.dataFrame.SetStatusText('')
1712	generalData = data['General']
1713	SetupDrawingData()
1714	drawingData = data['Drawing']
1715	cx,ct,cs,ci = drawingData['atomPtrs']
1716	atomData = drawingData['Atoms']
1717	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1718	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1719	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1720	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1721	labelChoice = [' ','type','name','number']
1722	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1723	if generalData['Type'] == 'macromolecular':
1724	colLabels = ['Residue','1-letter','Chain'] + colLabels
1725	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1726	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1727	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1728	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1729	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1730	# elif generalData['Type'] == 'modulated':
1731	# Types += []
1732	# colLabels += []
1733
1734	def RefreshAtomGrid(event):
1735
1736	def SetChoice(name,c,n=0):
1737	choice = []
1738	for r in range(len(atomData)):
1739	if n:
1740	srchStr = str(atomData[r][c][:n])
1741	else:
1742	srchStr = str(atomData[r][c])
1743	if srchStr not in choice:
1744	if n:
1745	choice.append(str(atomData[r][c][:n]))
1746	else:
1747	choice.append(str(atomData[r][c]))
1748	choice.sort()
1749
1750	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1751	if dlg.ShowModal() == wx.ID_OK:
1752	sel = dlg.GetSelections()
1753	parms = []
1754	for x in sel:
1755	parms.append(choice[x])
1756	noSkip = False
1757	drawAtoms.ClearSelection()
1758	drawingData['selectedAtoms'] = []
1759	for row in range(len(atomData)):
1760	test = atomData[row][c]
1761	if n:
1762	test = test[:n]
1763	if test in parms:
1764	drawAtoms.SelectRow(row,True)
1765	drawingData['selectedAtoms'].append(row)
1766	G2plt.PlotStructure(G2frame,data)
1767	dlg.Destroy()
1768
1769	r,c = event.GetRow(),event.GetCol()
1770	if r < 0 and c < 0:
1771	for row in range(drawAtoms.GetNumberRows()):
1772	drawingData['selectedAtoms'].append(row)
1773	drawAtoms.SelectRow(row,True)
1774	elif r < 0: #dclick on col label
1775	sel = -1
1776	Parms = False
1777	noSkip = True
1778	if drawAtoms.GetColLabelValue(c) == 'Style':
1779	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1780	if dlg.ShowModal() == wx.ID_OK:
1781	sel = dlg.GetSelection()
1782	parms = styleChoice[sel]
1783	for r in range(len(atomData)):
1784	atomData[r][c] = parms
1785	drawAtoms.SetCellValue(r,c,parms)
1786	FindBondsDraw()
1787	G2plt.PlotStructure(G2frame,data)
1788	dlg.Destroy()
1789	elif drawAtoms.GetColLabelValue(c) == 'Label':
1790	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1791	if dlg.ShowModal() == wx.ID_OK:
1792	sel = dlg.GetSelection()
1793	parms = labelChoice[sel]
1794	for r in range(len(atomData)):
1795	atomData[r][c] = parms
1796	drawAtoms.SetCellValue(r,c,parms)
1797	dlg.Destroy()
1798	elif drawAtoms.GetColLabelValue(c) == 'Color':
1799	dlg = wx.ColourDialog(G2frame)
1800	if dlg.ShowModal() == wx.ID_OK:
1801	color = dlg.GetColourData().GetColour()
1802	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1803	attr.SetReadOnly(True)
1804	attr.SetBackgroundColour(color)
1805	for r in range(len(atomData)):
1806	atomData[r][c] = color
1807	drawingData['Atoms'][r][c] = color
1808	drawAtoms.SetAttr(r,c,attr)
1809	UpdateDrawAtoms()
1810	dlg.Destroy()
1811	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1812	SetChoice('Residue',c,3)
1813	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1814	SetChoice('1-letter',c,1)
1815	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1816	SetChoice('Chain',c)
1817	elif drawAtoms.GetColLabelValue(c) == 'Name':
1818	SetChoice('Name',c)
1819	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1820	SetChoice('Name',c)
1821	elif drawAtoms.GetColLabelValue(c) == 'Type':
1822	SetChoice('Type',c)
1823	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1824	drawAtoms.ClearSelection()
1825	else:
1826	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1827	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1828	FindBondsDraw()
1829	elif drawAtoms.GetColLabelValue(c) == 'Color':
1830	dlg = wx.ColourDialog(G2frame)
1831	if dlg.ShowModal() == wx.ID_OK:
1832	color = dlg.GetColourData().GetColour()
1833	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1834	attr.SetReadOnly(True)
1835	attr.SetBackgroundColour(color)
1836	atomData[r][c] = color
1837	drawingData['Atoms'][r][c] = color
1838	drawAtoms.SetAttr(i,cs+2,attr)
1839	dlg.Destroy()
1840	# event.StopPropagation()
1841	UpdateDrawAtoms()
1842	G2plt.PlotStructure(G2frame,data)
1843
1844	def RowSelect(event):
1845	r,c = event.GetRow(),event.GetCol()
1846	if r < 0 and c < 0:
1847	if drawAtoms.IsSelection():
1848	drawAtoms.ClearSelection()
1849	elif c < 0: #only row clicks
1850	if event.ControlDown():
1851	if r in drawAtoms.GetSelectedRows():
1852	drawAtoms.DeselectRow(r)
1853	else:
1854	drawAtoms.SelectRow(r,True)
1855	elif event.ShiftDown():
1856	for row in range(r+1):
1857	drawAtoms.SelectRow(row,True)
1858	else:
1859	drawAtoms.ClearSelection()
1860	drawAtoms.SelectRow(r,True)
1861	drawingData['selectedAtoms'] = []
1862	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1863	G2plt.PlotStructure(G2frame,data)
1864
1865	table = []
1866	rowLabels = []
1867	for i,atom in enumerate(drawingData['Atoms']):
1868	table.append(atom[:colLabels.index('I/A')+1])
1869	rowLabels.append(str(i))
1870
1871	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1872	drawAtoms.SetTable(atomTable, True)
1873	drawAtoms.SetMargins(0,0)
1874	drawAtoms.AutoSizeColumns(True)
1875	drawAtoms.SetColSize(colLabels.index('Style'),80)
1876	drawAtoms.SetColSize(colLabels.index('Color'),50)
1877	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1878	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1879	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1880	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1881	for i,atom in enumerate(drawingData['Atoms']):
1882	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1883	attr.SetReadOnly(True)
1884	attr.SetBackgroundColour(atom[cs+2])
1885	drawAtoms.SetAttr(i,cs+2,attr)
1886	drawAtoms.SetCellValue(i,cs+2,'')
1887	indx = drawingData['selectedAtoms']
1888	if indx:
1889	for r in range(len(atomData)):
1890	if r in indx:
1891	drawAtoms.SelectRow(r)
1892	for c in range(len(colLabels)):
1893	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1894	attr.SetReadOnly(True)
1895	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1896	if colLabels[c] not in ['Style','Label','Color']:
1897	drawAtoms.SetColAttr(c,attr)
1898	G2frame.dataFrame.setSizePosLeft([600,300])
1899
1900	FindBondsDraw()
1901	drawAtoms.ClearSelection()
1902	G2plt.PlotStructure(G2frame,data)
1903
1904	def DrawAtomStyle(event):
1905	indx = drawAtoms.GetSelectedRows()
1906	if indx:
1907	generalData = data['General']
1908	atomData = data['Drawing']['Atoms']
1909	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1910	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1911	if generalData['Type'] == 'macromolecular':
1912	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1913	'backbone','ribbons','schematic']
1914	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1915	if dlg.ShowModal() == wx.ID_OK:
1916	sel = dlg.GetSelection()
1917	parms = styleChoice[sel]
1918	for r in indx:
1919	atomData[r][cs] = parms
1920	drawAtoms.SetCellValue(r,cs,parms)
1921	dlg.Destroy()
1922	FindBondsDraw()
1923	drawAtoms.ClearSelection()
1924	G2plt.PlotStructure(G2frame,data)
1925
1926	def DrawAtomLabel(event):
1927	indx = drawAtoms.GetSelectedRows()
1928	if indx:
1929	generalData = data['General']
1930	atomData = data['Drawing']['Atoms']
1931	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1932	styleChoice = [' ','type','name','number']
1933	if generalData['Type'] == 'macromolecular':
1934	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1935	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1936	if dlg.ShowModal() == wx.ID_OK:
1937	sel = dlg.GetSelection()
1938	parms = styleChoice[sel]
1939	for r in indx:
1940	atomData[r][cs+1] = parms
1941	drawAtoms.SetCellValue(r,cs+1,parms)
1942	dlg.Destroy()
1943	drawAtoms.ClearSelection()
1944	G2plt.PlotStructure(G2frame,data)
1945
1946	def DrawAtomColor(event):
1947
1948	indx = drawAtoms.GetSelectedRows()
1949	if indx:
1950	if len(indx) > 1:
1951	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1952	else:
1953	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1954	generalData = data['General']
1955	atomData = data['Drawing']['Atoms']
1956	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1957	atmColors = []
1958	atmTypes = []
1959	for r in indx:
1960	if atomData[r][cs+2] not in atmColors:
1961	atmColors.append(atomData[r][cs+2])
1962	atmTypes.append(atomData[r][ct])
1963	if len(atmColors) > 16:
1964	break
1965	colors = wx.ColourData()
1966	colors.SetChooseFull(True)
1967	dlg = wx.ColourDialog(G2frame)
1968	if dlg.ShowModal() == wx.ID_OK:
1969	for i in range(len(atmColors)):
1970	atmColors[i] = dlg.GetColourData().GetColour()
1971	colorDict = dict(zip(atmTypes,atmColors))
1972	for r in indx:
1973	color = colorDict[atomData[r][ct]]
1974	atomData[r][cs+2] = color
1975	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1976	attr.SetBackgroundColour(color)
1977	drawAtoms.SetAttr(r,cs+2,attr)
1978	data['Drawing']['Atoms'][r][cs+2] = color
1979	drawAtoms.ClearSelection()
1980	dlg.Destroy()
1981	G2frame.dataFrame.SetStatusText('')
1982	G2plt.PlotStructure(G2frame,data)
1983
1984	def ResetAtomColors(event):
1985	generalData = data['General']
1986	atomData = data['Drawing']['Atoms']
1987	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1988	for atom in atomData:
1989	atNum = generalData['AtomTypes'].index(atom[ct])
1990	atom[cs+2] = list(generalData['Color'][atNum])
1991	UpdateDrawAtoms()
1992	drawAtoms.ClearSelection()
1993	G2plt.PlotStructure(G2frame,data)
1994
1995	def SetViewPoint(event):
1996	indx = drawAtoms.GetSelectedRows()
1997	if indx:
1998	atomData = data['Drawing']['Atoms']
1999	cx = data['Drawing']['atomPtrs'][0]
2000	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2001	drawAtoms.ClearSelection() #do I really want to do this?
2002	G2plt.PlotStructure(G2frame,data)
2003
2004	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2005	cx = data['Drawing']['atomPtrs'][0]
2006	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2007	return False
2008	else:
2009	return True
2010
2011	def AddSymEquiv(event):
2012	indx = drawAtoms.GetSelectedRows()
2013	indx.sort()
2014	if indx:
2015	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2016	cx = colLabels.index('x')
2017	cuia = colLabels.index('I/A')
2018	cuij = cuia+2
2019	atomData = data['Drawing']['Atoms']
2020	generalData = data['General']
2021	SGData = generalData['SGData']
2022	dlg = SymOpDialog(G2frame,SGData,False,True)
2023	try:
2024	if dlg.ShowModal() == wx.ID_OK:
2025	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2026	Cell = np.array(Cell)
2027	cent = SGData['SGCen'][Cent]
2028	M,T = SGData['SGOps'][Opr]
2029	for ind in indx:
2030	XYZ = np.array(atomData[ind][cx:cx+3])
2031	XYZ = np.inner(M,XYZ)+T
2032	if Inv:
2033	XYZ = -XYZ
2034	XYZ = XYZ+cent+Cell
2035	if Force:
2036	XYZ = G2spc.MoveToUnitCell(XYZ)
2037	if noDuplicate(XYZ,atomData):
2038	atom = copy.copy(atomData[ind])
2039	atom[cx:cx+3] = XYZ
2040	atomOp = atom[cx+3]
2041	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2042	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2043	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2044	if atom[cuia] == 'A':
2045	Uij = atom[cuij:cuij+6]
2046	U = G2spc.Uij2U(Uij)
2047	U = np.inner(np.inner(M,U),M)
2048	Uij = G2spc.U2Uij(U)
2049	atom[cuij:cuij+6] = Uij
2050	atomData.append(atom)
2051	finally:
2052	dlg.Destroy()
2053	UpdateDrawAtoms()
2054	drawAtoms.ClearSelection()
2055	G2plt.PlotStructure(G2frame,data)
2056
2057	def TransformSymEquiv(event):
2058	indx = drawAtoms.GetSelectedRows()
2059	indx.sort()
2060	if indx:
2061	atomData = data['Drawing']['Atoms']
2062	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2063	cx = colLabels.index('x')
2064	cuia = colLabels.index('I/A')
2065	cuij = cuia+2
2066	atomData = data['Drawing']['Atoms']
2067	generalData = data['General']
2068	SGData = generalData['SGData']
2069	dlg = SymOpDialog(G2frame,SGData,False,True)
2070	try:
2071	if dlg.ShowModal() == wx.ID_OK:
2072	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2073	Cell = np.array(Cell)
2074	cent = SGData['SGCen'][Cent]
2075	M,T = SGData['SGOps'][Opr]
2076	for ind in indx:
2077	XYZ = np.array(atomData[ind][cx:cx+3])
2078	XYZ = np.inner(M,XYZ)+T
2079	if Inv:
2080	XYZ = -XYZ
2081	XYZ = XYZ+cent+Cell
2082	if Force:
2083	XYZ = G2spc.MoveToUnitCell(XYZ)
2084	atom = atomData[ind]
2085	atom[cx:cx+3] = XYZ
2086	atomOp = atom[cx+3]
2087	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2088	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2089	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2090	if atom[cuia] == 'A':
2091	Uij = atom[cuij:cuij+6]
2092	U = G2spc.Uij2U(Uij)
2093	U = np.inner(np.inner(M,U),M)
2094	Uij = G2spc.U2Uij(U)
2095	atom[cuij:cuij+6] = Uij
2096	data['Drawing']['Atoms'] = atomData
2097	finally:
2098	dlg.Destroy()
2099	UpdateDrawAtoms()
2100	drawAtoms.ClearSelection()
2101	G2plt.PlotStructure(G2frame,data)
2102
2103	def FillCoordSphere(event):
2104	generalData = data['General']
2105	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2106	radii = generalData['BondRadii']
2107	atomTypes = generalData['AtomTypes']
2108	try:
2109	indH = atomTypes.index('H')
2110	radii[indH] = 0.5
2111	except:
2112	pass
2113	indx = drawAtoms.GetSelectedRows()
2114	if indx:
2115	indx.sort()
2116	atomData = data['Drawing']['Atoms']
2117	numAtoms = len(atomData)
2118	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2119	generalData = data['General']
2120	SGData = generalData['SGData']
2121	cellArray = G2lat.CellBlock(1)
2122	wx.BeginBusyCursor()
2123	try:
2124	for ind in indx:
2125	atomA = atomData[ind]
2126	xyzA = np.array(atomA[cx:cx+3])
2127	indA = atomTypes.index(atomA[ct])
2128	for atomB in atomData[:numAtoms]:
2129	indB = atomTypes.index(atomB[ct])
2130	sumR = radii[indA]+radii[indB]
2131	xyzB = np.array(atomB[cx:cx+3])
2132	for xyz in cellArray+xyzB:
2133	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2134	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2135	if noDuplicate(xyz,atomData):
2136	oprB = atomB[cx+3]
2137	C = xyz-xyzB
2138	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2139	newAtom = atomB[:]
2140	newAtom[cx:cx+3] = xyz
2141	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2142	atomData.append(newAtom)
2143	finally:
2144	wx.EndBusyCursor()
2145	data['Drawing']['Atoms'] = atomData
2146	UpdateDrawAtoms()
2147	drawAtoms.ClearSelection()
2148	G2plt.PlotStructure(G2frame,data)
2149
2150	def FillUnitCell(event):
2151	indx = drawAtoms.GetSelectedRows()
2152	indx.sort()
2153	if indx:
2154	atomData = data['Drawing']['Atoms']
2155	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2156	cx = colLabels.index('x')
2157	cuia = colLabels.index('I/A')
2158	cuij = cuia+2
2159	generalData = data['General']
2160	SGData = generalData['SGData']
2161	wx.BeginBusyCursor()
2162	try:
2163	for ind in indx:
2164	atom = atomData[ind]
2165	XYZ = np.array(atom[cx:cx+3])
2166	if atom[cuia] == 'A':
2167	Uij = atom[cuij:cuij+6]
2168	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2169	for item in result:
2170	atom = copy.copy(atomData[ind])
2171	atom[cx:cx+3] = item[0]
2172	atom[cx+3] = str(item[2])+'+' \
2173	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2174	atom[cuij:cuij+6] = item[1]
2175	Opp = G2spc.Opposite(item[0])
2176	for xyz in Opp:
2177	if noDuplicate(xyz,atomData):
2178	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2179	cell = '1'+'+'+ \
2180	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2181	atom[cx:cx+3] = xyz
2182	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2183	atomData.append(atom[:])
2184	else:
2185	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2186	for item in result:
2187	atom = copy.copy(atomData[ind])
2188	atom[cx:cx+3] = item[0]
2189	atom[cx+3] = str(item[1])+'+' \
2190	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2191	Opp = G2spc.Opposite(item[0])
2192	for xyz in Opp:
2193	if noDuplicate(xyz,atomData):
2194	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2195	cell = '1'+'+'+ \
2196	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2197	atom[cx:cx+3] = xyz
2198	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2199	atomData.append(atom[:])
2200	data['Drawing']['Atoms'] = atomData
2201	finally:
2202	wx.EndBusyCursor()
2203	UpdateDrawAtoms()
2204	drawAtoms.ClearSelection()
2205	G2plt.PlotStructure(G2frame,data)
2206
2207	def FindBondsToo(): #works but slow for large structures - keep as reference
2208	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2209	atomData = data['Drawing']['Atoms']
2210	generalData = data['General']
2211	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2212	radii = generalData['BondRadii']
2213	atomTypes = generalData['AtomTypes']
2214	try:
2215	indH = atomTypes.index('H')
2216	radii[indH] = 0.5
2217	except:
2218	pass
2219	for atom in atomData:
2220	atom[-1] = []
2221	Atoms = []
2222	for i,atom in enumerate(atomData):
2223	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2224	for atomA in Atoms:
2225	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2226	for atomB in Atoms:
2227	Dx = atomB[1]-atomA[1]
2228	DX = np.inner(Amat,Dx)
2229	dist = np.sqrt(np.sum(DX**2))
2230	sumR = atomA[3]+atomB[3]
2231	if 0.5 < dist <= 0.85*sumR:
2232	i = atomA[0]
2233	if atomA[2] == 'polyhedra':
2234	atomData[i][-1].append(DX)
2235	elif atomB[1] != 'polyhedra':
2236	j = atomB[0]
2237	atomData[i][-1].append(Dx*atomA[3]/sumR)
2238	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2239
2240	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2241	import numpy.ma as ma
2242	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2243	hydro = data['Drawing']['showHydrogen']
2244	atomData = data['Drawing']['Atoms']
2245	generalData = data['General']
2246	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2247	radii = generalData['BondRadii']
2248	atomTypes = generalData['AtomTypes']
2249	try:
2250	indH = atomTypes.index('H')
2251	radii[indH] = 0.5
2252	except:
2253	pass
2254	for atom in atomData:
2255	atom[-2] = [] #clear out old bonds/polyhedra
2256	atom[-1] = []
2257	Indx = range(len(atomData))
2258	Atoms = []
2259	Styles = []
2260	Radii = []
2261	for atom in atomData:
2262	Atoms.append(np.array(atom[cx:cx+3]))
2263	Styles.append(atom[cs])
2264	try:
2265	if not hydro and atom[ct] == 'H':
2266	Radii.append(0.0)
2267	else:
2268	Radii.append(radii[atomTypes.index(atom[ct])])
2269	except ValueError: #changed atom type!
2270	Radii.append(0.20)
2271	Atoms = np.array(Atoms)
2272	Radii = np.array(Radii)
2273	IASR = zip(Indx,Atoms,Styles,Radii)
2274	for atomA in IASR:
2275	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2276	Dx = Atoms-atomA[1]
2277	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
2278	sumR = atomA[3]+Radii
2279	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2280	i = atomA[0]
2281	for j in IndB[0]:
2282	if Styles[i] == 'polyhedra':
2283	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2284	elif Styles[j] != 'polyhedra' and j > i:
2285	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2286	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2287	if Styles[i] == 'polyhedra':
2288	Bonds = atomData[i][-2]
2289	Faces = []
2290	if len(Bonds) > 2:
2291	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2292	for face in FaceGen:
2293	vol = nl.det(face)
2294	if abs(vol) > 1. or len(Bonds) == 3:
2295	if vol < 0.:
2296	face = [face[0],face[2],face[1]]
2297	face = np.array(face)
2298	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2299	norm = np.cross(face[1]-face[0],face[2]-face[0])
2300	norm /= np.sqrt(np.sum(norm**2))
2301	Faces.append([face,norm])
2302	atomData[i][-1] = Faces
2303
2304	def DrawAtomsDelete(event):
2305	indx = drawAtoms.GetSelectedRows()
2306	indx.sort()
2307	if indx:
2308	atomData = data['Drawing']['Atoms']
2309	indx.reverse()
2310	for ind in indx:
2311	del atomData[ind]
2312	UpdateDrawAtoms()
2313	drawAtoms.ClearSelection()
2314	G2plt.PlotStructure(G2frame,data)
2315	event.StopPropagation()
2316
2317	def OnReloadDrawAtoms(event):
2318	data['Drawing']['Atoms'] = []
2319	UpdateDrawAtoms()
2320	drawAtoms.ClearSelection()
2321	G2plt.PlotStructure(G2frame,data)
2322	event.StopPropagation()
2323
2324	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2325	indx = []
2326	for i,atom in enumerate(atomData):
2327	if Draw and atom[-3] in IDs:
2328	indx.append(i)
2329	elif atom[-1] in IDs:
2330	indx.append(i)
2331	return indx
2332
2333	def DrawAtomsDeleteByIDs(IDs):
2334	atomData = data['Drawing']['Atoms']
2335	indx = FindAtomIndexByIDs(atomData,IDs)
2336	indx.reverse()
2337	for ind in indx:
2338	del atomData[ind]
2339
2340	def ChangeDrawAtomsByIDs(colName,IDs,value):
2341	atomData = data['Drawing']['Atoms']
2342	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2343	if colName == 'Name':
2344	col = ct-1
2345	elif colName == 'Type':
2346	col = ct
2347	elif colName == 'I/A':
2348	col = cs
2349	indx = FindAtomIndexByIDs(atomData,IDs)
2350	for ind in indx:
2351	atomData[ind][col] = value
2352
2353	def OnDrawPlane(event):
2354	indx = drawAtoms.GetSelectedRows()
2355	if len(indx) < 4:
2356	print '**** ERROR - need 4+ atoms for plane calculation'
2357	return
2358	PlaneData = {}
2359	drawingData = data['Drawing']
2360	atomData = drawingData['Atoms']
2361	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2362	cx = colLabels.index('x')
2363	cn = colLabels.index('Name')
2364	xyz = []
2365	for i,atom in enumerate(atomData):
2366	if i in indx:
2367	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2368	generalData = data['General']
2369	PlaneData['Name'] = generalData['Name']
2370	PlaneData['Atoms'] = xyz
2371	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2372	G2str.BestPlane(PlaneData)
2373
2374	def OnDrawDistVP(event):
2375	# distance to view point
2376	indx = drawAtoms.GetSelectedRows()
2377	if not indx:
2378	print '***** ERROR - no atoms selected'
2379	return
2380	generalData = data['General']
2381	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2382	drawingData = data['Drawing']
2383	viewPt = np.array(drawingData['viewPoint'][0])
2384	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2385	atomDData = drawingData['Atoms']
2386	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2387	cx = colLabels.index('x')
2388	cn = colLabels.index('Name')
2389	for i in indx:
2390	atom = atomDData[i]
2391	Dx = np.array(atom[cx:cx+3])-viewPt
2392	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2393	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2394
2395	def OnDrawDAT(event):
2396	#distance, angle, torsion
2397	indx = drawAtoms.GetSelectedRows()
2398	if len(indx) not in [2,3,4]:
2399	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2400	return
2401	DATData = {}
2402	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2403	drawingData = data['Drawing']
2404	atomData = data['Atoms']
2405	atomDData = drawingData['Atoms']
2406	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2407	cx = colLabels.index('x')
2408	cn = colLabels.index('Name')
2409	cid = colLabels.index('I/A')+8
2410	xyz = []
2411	Oxyz = []
2412	DATData['Natoms'] = len(indx)
2413	for i in indx:
2414	atom = atomDData[i]
2415	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2416	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2417	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2418	DATData['Datoms'] = xyz
2419	DATData['Oatoms'] = Oxyz
2420	generalData = data['General']
2421	DATData['Name'] = generalData['Name']
2422	DATData['SGData'] = generalData['SGData']
2423	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2424	if 'pId' in data:
2425	DATData['pId'] = data['pId']
2426	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2427	G2str.DisAglTor(DATData)
2428
2429	################################################################################
2430	#### Draw Options page
2431	################################################################################
2432
2433	def UpdateDrawOptions():
2434	import copy
2435	import wx.lib.colourselect as wcs
2436	generalData = data['General']
2437	SetupDrawingData()
2438	drawingData = data['Drawing']
2439	if generalData['Type'] == 'nuclear':
2440	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2441	elif generalData['Type'] == 'macromolecular':
2442	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2443
2444	def SlopSizer():
2445
2446	def OnCameraPos(event):
2447	drawingData['cameraPos'] = cameraPos.GetValue()
2448	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2449	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2450	G2plt.PlotStructure(G2frame,data)
2451
2452	def OnZclip(event):
2453	drawingData['Zclip'] = Zclip.GetValue()
2454	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2455	G2plt.PlotStructure(G2frame,data)
2456
2457	def OnVdWScale(event):
2458	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2459	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2460	G2plt.PlotStructure(G2frame,data)
2461
2462	def OnEllipseProb(event):
2463	drawingData['ellipseProb'] = ellipseProb.GetValue()
2464	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2465	G2plt.PlotStructure(G2frame,data)
2466
2467	def OnBallScale(event):
2468	drawingData['ballScale'] = ballScale.GetValue()/100.
2469	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2470	G2plt.PlotStructure(G2frame,data)
2471
2472	def OnBondRadius(event):
2473	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2474	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2475	G2plt.PlotStructure(G2frame,data)
2476
2477	def OnContourLevel(event):
2478	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2479	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2480	G2plt.PlotStructure(G2frame,data)
2481
2482	def OnMapSize(event):
2483	drawingData['mapSize'] = mapSize.GetValue()/10.
2484	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2485	G2plt.PlotStructure(G2frame,data)
2486
2487
2488	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2489	slideSizer = wx.FlexGridSizer(7,2)
2490	slideSizer.AddGrowableCol(1,1)
2491
2492	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2493	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2494	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2495	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2496	cameraPos.SetRange(10,500)
2497	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2498	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2499
2500	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2501	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2502	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2503	Zclip.SetRange(1,99)
2504	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2505	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2506
2507	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2508	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2509	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2510	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2511	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2512
2513	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2514	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2515	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2516	ellipseProb.SetRange(1,99)
2517	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2518	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2519
2520	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2521	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2522	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2523	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2524	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2525
2526	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2527	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2528	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2529	bondRadius.SetRange(1,25)
2530	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2531	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2532
2533	if generalData['Map']['rhoMax']:
2534	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2535	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2536	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2537	contourLevel.SetRange(1,100)
2538	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2539	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2540	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2541	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2542	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2543	mapSize.SetRange(1,100)
2544	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2545	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2546
2547	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2548	slopSizer.Add((10,5),0)
2549	slopSizer.SetMinSize(wx.Size(350,10))
2550	return slopSizer
2551
2552	def ShowSizer():
2553
2554	def OnBackColor(event):
2555	drawingData['backColor'] = event.GetValue()
2556	G2plt.PlotStructure(G2frame,data)
2557
2558	def OnShowABC(event):
2559	drawingData['showABC'] = showABC.GetValue()
2560	G2plt.PlotStructure(G2frame,data)
2561
2562	def OnShowUnitCell(event):
2563	drawingData['unitCellBox'] = unitCellBox.GetValue()
2564	G2plt.PlotStructure(G2frame,data)
2565
2566	def OnShowHyd(event):
2567	drawingData['showHydrogen'] = showHydrogen.GetValue()
2568	FindBondsDraw()
2569	G2plt.PlotStructure(G2frame,data)
2570
2571	def OnViewPoint(event):
2572	Obj = event.GetEventObject()
2573	viewPt = Obj.GetValue().split()
2574	try:
2575	VP = [float(viewPt[i]) for i in range(3)]
2576	except (ValueError,IndexError):
2577	VP = drawingData['viewPoint'][0]
2578	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2579	drawingData['viewPoint'][0] = VP
2580	G2plt.PlotStructure(G2frame,data)
2581
2582	def OnViewDir(event):
2583	Obj = event.GetEventObject()
2584	viewDir = Obj.GetValue().split()
2585	try:
2586	VD = [float(viewDir[i]) for i in range(3)]
2587	except (ValueError,IndexError):
2588	VD = drawingData['viewDir']
2589	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2590	drawingData['viewDir'] = VP
2591	G2plt.PlotStructure(G2frame,data)
2592
2593	showSizer = wx.BoxSizer(wx.VERTICAL)
2594	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2595	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2596	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2597	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2598	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2599	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2600	VD = drawingData['viewDir']
2601	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2602	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2603	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2604	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2605	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2606	showSizer.Add(lineSizer)
2607	showSizer.Add((0,5),0)
2608
2609	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2610	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2611	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2612	showABC.SetValue(drawingData['showABC'])
2613	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2614	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2615	VP = drawingData['viewPoint'][0]
2616	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2617	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2618	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2619	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2620	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2621	showSizer.Add(lineSizer)
2622	showSizer.Add((0,5),0)
2623
2624	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2625
2626	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2627	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2628	unitCellBox.SetValue(drawingData['unitCellBox'])
2629	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2630
2631	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2632	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2633	showHydrogen.SetValue(drawingData['showHydrogen'])
2634	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2635	showSizer.Add(line2Sizer)
2636	return showSizer
2637
2638	def RadSizer():
2639
2640	def OnSizeHatoms(event):
2641	try:
2642	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2643	except ValueError:
2644	value = 0.5
2645	drawingData['sizeH'] = value
2646	sizeH.SetValue("%.2f"%(value))
2647	G2plt.PlotStructure(G2frame,data)
2648
2649	def OnRadFactor(event):
2650	try:
2651	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2652	except ValueError:
2653	value = 0.85
2654	drawingData['radiusFactor'] = value
2655	radFactor.SetValue("%.2f"%(value))
2656	FindBondsDraw()
2657	G2plt.PlotStructure(G2frame,data)
2658
2659	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2660	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2661	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2662	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2663	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2664	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2665
2666	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2667	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2668	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2669	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2670	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2671	return radSizer
2672
2673	G2frame.dataFrame.SetStatusText('')
2674	drawOptions.DestroyChildren()
2675	dataDisplay = wx.Panel(drawOptions)
2676	mainSizer = wx.BoxSizer(wx.VERTICAL)
2677	mainSizer.Add((5,5),0)
2678	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2679	mainSizer.Add((5,5),0)
2680	mainSizer.Add(SlopSizer(),0)
2681	mainSizer.Add((5,5),0)
2682	mainSizer.Add(ShowSizer(),0,)
2683	mainSizer.Add((5,5),0)
2684	mainSizer.Add(RadSizer(),0,)
2685
2686	dataDisplay.SetSizer(mainSizer)
2687	Size = mainSizer.Fit(G2frame.dataFrame)
2688	Size[1] += 35 #compensate for status bar
2689	dataDisplay.SetSize(Size)
2690	G2frame.dataFrame.setSizePosLeft(Size)
2691
2692	################################################################################
2693	#### Texture routines
2694	################################################################################
2695
2696	def UpdateTexture():
2697	G2frame.dataFrame.SetStatusText('')
2698	generalData = data['General']
2699	SGData = generalData['SGData']
2700	try:
2701	textureData = generalData['SH Texture']
2702	except KeyError: #fix old files!
2703	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2704	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2705	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2706	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2707	if 'SHShow' not in textureData: #another fix
2708	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2709	try: #another fix!
2710	x = textureData['PlotType']
2711	except KeyError:
2712	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2713	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2714	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2715	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2716	G2frame.dataFrame.RefineTexture.Enable(True)
2717	shAngles = ['omega','chi','phi']
2718
2719	def SetSHCoef():
2720	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2721	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2722	SHCoeff = textureData['SH Coeff'][1]
2723	for cofName in SHCoeff:
2724	if cofName in cofNames:
2725	newSHCoef[cofName] = SHCoeff[cofName]
2726	return newSHCoef
2727
2728	def OnShOrder(event):
2729	Obj = event.GetEventObject()
2730	textureData['Order'] = int(Obj.GetValue())
2731	textureData['SH Coeff'][1] = SetSHCoef()
2732	wx.CallAfter(UpdateTexture)
2733	G2plt.PlotTexture(G2frame,data)
2734
2735	def OnShModel(event):
2736	Obj = event.GetEventObject()
2737	textureData['Model'] = Obj.GetValue()
2738	textureData['SH Coeff'][1] = SetSHCoef()
2739	wx.CallAfter(UpdateTexture)
2740	G2plt.PlotTexture(G2frame,data)
2741
2742	def OnSHRefine(event):
2743	Obj = event.GetEventObject()
2744	textureData['SH Coeff'][0] = Obj.GetValue()
2745
2746	def OnSHShow(event):
2747	Obj = event.GetEventObject()
2748	textureData['SHShow'] = Obj.GetValue()
2749	wx.CallAfter(UpdateTexture)
2750
2751	def OnProjSel(event):
2752	Obj = event.GetEventObject()
2753	G2frame.Projection = Obj.GetValue()
2754	G2plt.PlotTexture(G2frame,data)
2755
2756	def OnColorSel(event):
2757	Obj = event.GetEventObject()
2758	G2frame.ContourColor = Obj.GetValue()
2759	G2plt.PlotTexture(G2frame,data)
2760
2761	def OnAngRef(event):
2762	Obj = event.GetEventObject()
2763	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2764
2765	def OnAngValue(event):
2766	Obj = event.GetEventObject()
2767	try:
2768	value = float(Obj.GetValue())
2769	except ValueError:
2770	value = textureData[valIndx[Obj.GetId()]][1]
2771	Obj.SetValue('%8.2f'%(value))
2772	textureData[valIndx[Obj.GetId()]][1] = value
2773
2774	def OnODFValue(event):
2775	Obj = event.GetEventObject()
2776	try:
2777	value = float(Obj.GetValue())
2778	except ValueError:
2779	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2780	Obj.SetValue('%8.3f'%(value))
2781	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2782	G2plt.PlotTexture(G2frame,data)
2783
2784	def OnPfType(event):
2785	Obj = event.GetEventObject()
2786	textureData['PlotType'] = Obj.GetValue()
2787	wx.CallAfter(UpdateTexture)
2788	G2plt.PlotTexture(G2frame,data)
2789
2790	def OnPFValue(event):
2791	Obj = event.GetEventObject()
2792	Saxis = Obj.GetValue().split()
2793	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2794	try:
2795	hkl = [int(Saxis[i]) for i in range(3)]
2796	except (ValueError,IndexError):
2797	hkl = textureData['PFhkl']
2798	if not np.any(np.array(hkl)): #can't be all zeros!
2799	hkl = textureData['PFhkl']
2800	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2801	textureData['PFhkl'] = hkl
2802	else:
2803	try:
2804	xyz = [float(Saxis[i]) for i in range(3)]
2805	except (ValueError,IndexError):
2806	xyz = textureData['PFxyz']
2807	if not np.any(np.array(xyz)): #can't be all zeros!
2808	xyz = textureData['PFxyz']
2809	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2810	textureData['PFxyz'] = xyz
2811	G2plt.PlotTexture(G2frame,data)
2812
2813	if Texture.GetSizer():
2814	Texture.GetSizer().Clear(True)
2815	mainSizer = wx.BoxSizer(wx.VERTICAL)
2816	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2817	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2818	titleSizer.Add(wx.StaticText(Texture,-1,
2819	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2820	0,wx.ALIGN_CENTER_VERTICAL)
2821	mainSizer.Add(titleSizer,0)
2822	mainSizer.Add((0,5),0)
2823	shSizer = wx.FlexGridSizer(1,6,5,5)
2824	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2825	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2826	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2827	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2828	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2829	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2830	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2831	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2832	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2833	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2834	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2835	shRef.SetValue(textureData['SH Coeff'][0])
2836	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2837	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2838	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2839	shShow.SetValue(textureData['SHShow'])
2840	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2841	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2842	mainSizer.Add(shSizer,0,0)
2843	mainSizer.Add((0,5),0)
2844	PTSizer = wx.FlexGridSizer(2,4,5,5)
2845	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2846	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2847	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2848	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2849	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2850	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2851	if 'Axial' not in textureData['PlotType']:
2852	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2853	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2854	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2855	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2856	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2857	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2858	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2859	PH = textureData['PFhkl']
2860	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2861	else:
2862	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2863	PX = textureData['PFxyz']
2864	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2865	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2866	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2867	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2868	if 'Axial' not in textureData['PlotType']:
2869	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2870	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2871	choice.sort()
2872	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2873	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2874	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2875	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2876	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2877	mainSizer.Add((0,5),0)
2878	if textureData['SHShow']:
2879	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2880	mainSizer.Add((0,5),0)
2881	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2882	ODFIndx = {}
2883	ODFkeys = textureData['SH Coeff'][1].keys()
2884	ODFkeys.sort()
2885	for item in ODFkeys:
2886	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2887	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2888	ODFIndx[ODFval.GetId()] = item
2889	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2890	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2891	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2892	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2893	mainSizer.Add((0,5),0)
2894	mainSizer.Add((0,5),0)
2895	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2896	mainSizer.Add((0,5),0)
2897	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2898	angIndx = {}
2899	valIndx = {}
2900	for item in ['Sample omega','Sample chi','Sample phi']:
2901	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2902	angRef.SetValue(textureData[item][0])
2903	angIndx[angRef.GetId()] = item
2904	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2905	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2906	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2907	valIndx[angVal.GetId()] = item
2908	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2909	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2910	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2911	angSizer.Add((5,0),0)
2912	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2913	Texture.SetSizer(mainSizer,True)
2914	mainSizer.Fit(G2frame.dataFrame)
2915	Size = mainSizer.GetMinSize()
2916	Size[0] += 40
2917	Size[1] = max(Size[1],250) + 35
2918	Texture.SetSize(Size)
2919	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2920	Size[1] = min(Size[1],450)
2921	G2frame.dataFrame.setSizePosLeft(Size)
2922
2923	################################################################################
2924	##### DData routines
2925	################################################################################
2926
2927	def UpdateDData():
2928	G2frame.dataFrame.SetStatusText('')
2929	UseList = data['Histograms']
2930	if UseList:
2931	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
2932	G2frame.Refine.Enable(True)
2933	else:
2934	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
2935	G2frame.Refine.Enable(False)
2936	generalData = data['General']
2937	SGData = generalData['SGData']
2938	keyList = UseList.keys()
2939	keyList.sort()
2940	PWDR = any(['PWDR' in item for item in keyList])
2941	Indx = {}
2942
2943	def PlotSizer():
2944
2945	def OnPlotSel(event):
2946	Obj = event.GetEventObject()
2947	generalData['Data plot type'] = Obj.GetStringSelection()
2948	wx.CallAfter(UpdateDData)
2949	G2plt.PlotSizeStrainPO(G2frame,data)
2950
2951	def OnPOhkl(event):
2952	Obj = event.GetEventObject()
2953	Saxis = Obj.GetValue().split()
2954	try:
2955	hkl = [int(Saxis[i]) for i in range(3)]
2956	except (ValueError,IndexError):
2957	hkl = generalData['POhkl']
2958	if not np.any(np.array(hkl)):
2959	hkl = generalData['POhkl']
2960	generalData['POhkl'] = hkl
2961	h,k,l = hkl
2962	Obj.SetValue('%3d %3d %3d'%(h,k,l))
2963	G2plt.PlotSizeStrainPO(G2frame,data)
2964
2965	plotSizer = wx.BoxSizer(wx.VERTICAL)
2966	choice = ['None','Mustrain','Size','Preferred orientation']
2967	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
2968	majorDimension=2,style=wx.RA_SPECIFY_COLS)
2969	plotSel.SetStringSelection(generalData['Data plot type'])
2970	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
2971	plotSizer.Add(plotSel)
2972	if generalData['Data plot type'] == 'Preferred orientation':
2973	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
2974	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
2975	h,k,l = generalData['POhkl']
2976	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
2977	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
2978	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
2979	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
2980	plotSizer.Add(POhklSizer)
2981	return plotSizer
2982
2983	def ScaleSizer():
2984
2985	def OnScaleRef(event):
2986	Obj = event.GetEventObject()
2987	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
2988
2989	def OnScaleVal(event):
2990	Obj = event.GetEventObject()
2991	try:
2992	scale = float(Obj.GetValue())
2993	if scale > 0:
2994	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
2995	except ValueError:
2996	pass
2997	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
2998
2999	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
3000	if 'PWDR' in item:
3001	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
3002	elif 'HKLF' in item:
3003	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
3004	scaleRef.SetValue(UseList[item]['Scale'][1])
3005	Indx[scaleRef.GetId()] = item
3006	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
3007	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
3008	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
3009	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
3010	Indx[scaleVal.GetId()] = item
3011	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
3012	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
3013	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
3014	return scaleSizer
3015
3016	def OnUseData(event):
3017	Obj = event.GetEventObject()
3018	hist = Indx[Obj.GetId()]
3019	UseList[hist]['Use'] = Obj.GetValue()
3020
3021	def OnShowData(event):
3022	Obj = event.GetEventObject()
3023	hist = Indx[Obj.GetId()]
3024	UseList[hist]['Show'] = Obj.GetValue()
3025	wx.CallAfter(UpdateDData)
3026	G2plt.PlotSizeStrainPO(G2frame,data)
3027
3028	def OnCopyData(event):
3029	#how about HKLF data? This is only for PWDR data
3030	Obj = event.GetEventObject()
3031	hist = Indx[Obj.GetId()]
3032	sourceDict = UseList[hist]
3033	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3034	copyDict = {}
3035	for name in copyNames:
3036	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
3037	keyList = ['All',]+UseList.keys()
3038	if UseList:
3039	copyList = []
3040	dlg = wx.MultiChoiceDialog(G2frame,
3041	'Copy parameters to which histograms?', 'Copy parameters',
3042	keyList, wx.CHOICEDLG_STYLE)
3043	try:
3044	if dlg.ShowModal() == wx.ID_OK:
3045	result = dlg.GetSelections()
3046	for i in result:
3047	copyList.append(keyList[i])
3048	if 'All' in copyList:
3049	copyList = keyList[1:]
3050	for item in copyList:
3051	UseList[item].update(copy.deepcopy(copyDict))
3052	wx.CallAfter(UpdateDData)
3053	finally:
3054	dlg.Destroy()
3055
3056	def OnCopyFlags(event):
3057	Obj = event.GetEventObject()
3058	hist = Indx[Obj.GetId()]
3059	sourceDict = UseList[hist]
3060	copyDict = {}
3061	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3062	for name in copyNames:
3063	if name in ['Scale','Extinction','HStrain']:
3064	copyDict[name] = sourceDict[name][1]
3065	elif name in ['Size','Mustrain']:
3066	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
3067	elif name == 'Pref.Ori.':
3068	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
3069	if sourceDict[name][0] == 'SH':
3070	SHterms = sourceDict[name][5]
3071	SHflags = {}
3072	for item in SHterms:
3073	SHflags[item] = SHterms[item][1]
3074	copyDict[name].append(SHflags)
3075	keyList = ['All',]+UseList.keys()
3076	if UseList:
3077	copyList = []
3078	dlg = wx.MultiChoiceDialog(G2frame,
3079	'Copy parameters to which histograms?', 'Copy parameters',
3080	keyList, wx.CHOICEDLG_STYLE)
3081	try:
3082	if dlg.ShowModal() == wx.ID_OK:
3083	result = dlg.GetSelections()
3084	for i in result:
3085	copyList.append(keyList[i])
3086	if 'All' in copyList:
3087	copyList = keyList[1:]
3088	for item in copyList:
3089	UseList[item]
3090	for name in copyNames:
3091	if name in ['Scale','Extinction','HStrain']:
3092	UseList[item][name][1] = copy.copy(copyDict[name])
3093	elif name in ['Size','Mustrain']:
3094	UseList[item][name][0] = copy.copy(copyDict[name][0])
3095	UseList[item][name][2] = copy.copy(copyDict[name][1])
3096	UseList[item][name][4] = copy.copy(copyDict[name][2])
3097	elif name == 'Pref.Ori.':
3098	UseList[item][name][0] = copy.copy(copyDict[name][0])
3099	UseList[item][name][2] = copy.copy(copyDict[name][1])
3100	if sourceDict[name][0] == 'SH':
3101	SHflags = copy.copy(copyDict[name][2])
3102	SHterms = copy.copy(sourceDict[name][5])
3103	for item in SHflags:
3104	SHterms[item][1] = copy.copy(SHflags[item])
3105	wx.CallAfter(UpdateDData)
3106	finally:
3107	dlg.Destroy()
3108
3109
3110	def OnLGmixRef(event):
3111	Obj = event.GetEventObject()
3112	hist,name = Indx[Obj.GetId()]
3113	UseList[hist][name][2][2] = Obj.GetValue()
3114
3115	def OnLGmixVal(event):
3116	Obj = event.GetEventObject()
3117	hist,name = Indx[Obj.GetId()]
3118	try:
3119	value = float(Obj.GetValue())
3120	if 0.1 <= value <= 1:
3121	UseList[hist][name][1][2] = value
3122	else:
3123	raise ValueError
3124	except ValueError:
3125	pass
3126	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3127
3128	def OnSizeType(event):
3129	Obj = event.GetEventObject()
3130	hist = Indx[Obj.GetId()]
3131	UseList[hist]['Size'][0] = Obj.GetValue()
3132	G2plt.PlotSizeStrainPO(G2frame,data)
3133	wx.CallAfter(UpdateDData)
3134
3135	def OnSizeRef(event):
3136	Obj = event.GetEventObject()
3137	hist,pid = Indx[Obj.GetId()]
3138	if UseList[hist]['Size'][0] == 'ellipsoidal':
3139	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3140	else:
3141	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3142
3143	def OnSizeVal(event):
3144	Obj = event.GetEventObject()
3145	hist,pid = Indx[Obj.GetId()]
3146	if UseList[hist]['Size'][0] == 'ellipsoidal':
3147	try:
3148	size = float(Obj.GetValue())
3149	if pid < 3 and size <= 0.001: #10A lower limit!
3150	raise ValueError
3151	UseList[hist]['Size'][4][pid] = size
3152	except ValueError:
3153	pass
3154	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3155	else:
3156	try:
3157	size = float(Obj.GetValue())
3158	if size <= 0.001: #10A lower limit!
3159	raise ValueError
3160	UseList[hist]['Size'][1][pid] = size
3161	except ValueError:
3162	pass
3163	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3164	G2plt.PlotSizeStrainPO(G2frame,data)
3165
3166	def OnSizeAxis(event):
3167	Obj = event.GetEventObject()
3168	hist = Indx[Obj.GetId()]
3169	Saxis = Obj.GetValue().split()
3170	try:
3171	hkl = [int(Saxis[i]) for i in range(3)]
3172	except (ValueError,IndexError):
3173	hkl = UseList[hist]['Size'][3]
3174	if not np.any(np.array(hkl)):
3175	hkl = UseList[hist]['Size'][3]
3176	UseList[hist]['Size'][3] = hkl
3177	h,k,l = hkl
3178	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3179
3180	def OnStrainType(event):
3181	Obj = event.GetEventObject()
3182	hist = Indx[Obj.GetId()]
3183	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3184	wx.CallAfter(UpdateDData)
3185	G2plt.PlotSizeStrainPO(G2frame,data)
3186
3187	def OnStrainRef(event):
3188	Obj = event.GetEventObject()
3189	hist,pid = Indx[Obj.GetId()]
3190	if UseList[hist]['Mustrain'][0] == 'generalized':
3191	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3192	else:
3193	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3194
3195	def OnStrainVal(event):
3196	Snames = G2spc.MustrainNames(SGData)
3197	Obj = event.GetEventObject()
3198	hist,pid = Indx[Obj.GetId()]
3199	try:
3200	strain = float(Obj.GetValue())
3201	if UseList[hist]['Mustrain'][0] == 'generalized':
3202	if '4' in Snames[pid] and strain < 0:
3203	raise ValueError
3204	UseList[hist]['Mustrain'][4][pid] = strain
3205	else:
3206	if strain <= 0:
3207	raise ValueError
3208	UseList[hist]['Mustrain'][1][pid] = strain
3209	except ValueError:
3210	pass
3211	if UseList[hist]['Mustrain'][0] == 'generalized':
3212	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3213	else:
3214	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3215	G2plt.PlotSizeStrainPO(G2frame,data)
3216
3217	def OnStrainAxis(event):
3218	Obj = event.GetEventObject()
3219	hist = Indx[Obj.GetId()]
3220	Saxis = Obj.GetValue().split()
3221	try:
3222	hkl = [int(Saxis[i]) for i in range(3)]
3223	except (ValueError,IndexError):
3224	hkl = UseList[hist]['Mustrain'][3]
3225	if not np.any(np.array(hkl)):
3226	hkl = UseList[hist]['Mustrain'][3]
3227	UseList[hist]['Mustrain'][3] = hkl
3228	h,k,l = hkl
3229	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3230	G2plt.PlotSizeStrainPO(G2frame,data)
3231
3232	def OnHstrainRef(event):
3233	Obj = event.GetEventObject()
3234	hist,pid = Indx[Obj.GetId()]
3235	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3236
3237	def OnHstrainVal(event):
3238	Snames = G2spc.HStrainNames(SGData)
3239	Obj = event.GetEventObject()
3240	hist,pid = Indx[Obj.GetId()]
3241	try:
3242	strain = float(Obj.GetValue())
3243	UseList[hist]['HStrain'][0][pid] = strain
3244	except ValueError:
3245	pass
3246	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3247
3248	def OnPOVal(event):
3249	Obj = event.GetEventObject()
3250	hist = Indx[Obj.GetId()]
3251	try:
3252	mdVal = float(Obj.GetValue())
3253	if mdVal > 0:
3254	UseList[hist]['Pref.Ori.'][1] = mdVal
3255	except ValueError:
3256	pass
3257	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3258
3259	def OnPOAxis(event):
3260	Obj = event.GetEventObject()
3261	hist = Indx[Obj.GetId()]
3262	Saxis = Obj.GetValue().split()
3263	try:
3264	hkl = [int(Saxis[i]) for i in range(3)]
3265	except (ValueError,IndexError):
3266	hkl = UseList[hist]['Pref.Ori.'][3]
3267	if not np.any(np.array(hkl)):
3268	hkl = UseList[hist]['Pref.Ori.'][3]
3269	UseList[hist]['Pref.Ori.'][3] = hkl
3270	h,k,l = hkl
3271	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3272
3273	def OnPOOrder(event):
3274	Obj = event.GetEventObject()
3275	hist = Indx[Obj.GetId()]
3276	Order = int(Obj.GetValue())
3277	UseList[hist]['Pref.Ori.'][4] = Order
3278	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3279	wx.CallAfter(UpdateDData)
3280
3281	def OnPOType(event):
3282	Obj = event.GetEventObject()
3283	hist = Indx[Obj.GetId()]
3284	if 'March' in Obj.GetValue():
3285	UseList[hist]['Pref.Ori.'][0] = 'MD'
3286	else:
3287	UseList[hist]['Pref.Ori.'][0] = 'SH'
3288	wx.CallAfter(UpdateDData)
3289
3290	def OnPORef(event):
3291	Obj = event.GetEventObject()
3292	hist = Indx[Obj.GetId()]
3293	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3294
3295	def SetPOCoef(Order,hist):
3296	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3297	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3298	POCoeff = UseList[hist]['Pref.Ori.'][5]
3299	for cofName in POCoeff:
3300	if cofName in cofNames:
3301	newPOCoef[cofName] = POCoeff[cofName]
3302	return newPOCoef
3303
3304	def OnExtRef(event):
3305	Obj = event.GetEventObject()
3306	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3307
3308	def OnExtVal(event):
3309	Obj = event.GetEventObject()
3310	try:
3311	ext = float(Obj.GetValue())
3312	if ext >= 0:
3313	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3314	except ValueError:
3315	pass
3316	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3317
3318	def OnTbarVal(event):
3319	Obj = event.GetEventObject()
3320	try:
3321	tbar = float(Obj.GetValue())
3322	if tbar >= 0:
3323	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3324	except ValueError:
3325	pass
3326	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3327
3328	def OnEval(event):
3329	Obj = event.GetEventObject()
3330	item = Indx[Obj.GetId()]
3331	try:
3332	val = float(Obj.GetValue())
3333	if val >= 0:
3334	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3335	except ValueError:
3336	pass
3337	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3338
3339	def OnEref(event):
3340	Obj = event.GetEventObject()
3341	item = Indx[Obj.GetId()]
3342	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3343
3344	def OnSCExtType(event):
3345	Obj = event.GetEventObject()
3346	item = Indx[Obj.GetId()]
3347	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3348	wx.CallAfter(UpdateDData)
3349
3350	def checkAxis(axis):
3351	if not np.any(np.array(axis)):
3352	return False
3353	return axis
3354
3355	def TopSizer(name,choices,parm,OnType):
3356	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3357	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3358	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3359	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3360	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3361	Indx[sizeType.GetId()] = item
3362	topSizer.Add(sizeType)
3363	topSizer.Add((5,0),0)
3364	return topSizer
3365
3366	def LGmixSizer(name,OnVal,OnRef):
3367	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3368	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3369	lgmixRef.thisown = False
3370	lgmixRef.SetValue(UseList[item][name][2][2])
3371	Indx[lgmixRef.GetId()] = [item,name]
3372	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3373	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3374	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3375	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3376	Indx[lgmixVal.GetId()] = [item,name]
3377	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3378	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3379	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3380	return lgmixSizer
3381
3382	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3383	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3384	sizeRef = wx.CheckBox(DData,-1,label=name)
3385	sizeRef.thisown = False
3386	sizeRef.SetValue(UseList[item][parm][2][0])
3387	Indx[sizeRef.GetId()] = [item,0]
3388	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3389	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3390	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3391	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3392	Indx[sizeVal.GetId()] = [item,0]
3393	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3394	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3395	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3396	return isoSizer
3397
3398	def UniSizer(parm,OnAxis):
3399	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3400	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3401	h,k,l = UseList[item][parm][3]
3402	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3403	Indx[Axis.GetId()] = item
3404	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3405	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3406	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3407	return uniSizer
3408
3409	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3410	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3411	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3412	UseList[item][parm][1],UseList[item][parm][2],range(2))
3413	for Pa,val,ref,id in parms:
3414	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3415	sizeRef.thisown = False
3416	sizeRef.SetValue(ref)
3417	Indx[sizeRef.GetId()] = [item,id]
3418	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3419	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3420	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3421	Indx[sizeVal.GetId()] = [item,id]
3422	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3423	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3424	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3425	dataSizer.Add((5,0),0)
3426	return dataSizer
3427
3428	def EllSizeDataSizer():
3429	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3430	UseList[item]['Size'][5],range(6))
3431	dataSizer = wx.FlexGridSizer(1,6,5,5)
3432	for Pa,val,ref,id in parms:
3433	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3434	sizeRef.thisown = False
3435	sizeRef.SetValue(ref)
3436	Indx[sizeRef.GetId()] = [item,id]
3437	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3438	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3439	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3440	Indx[sizeVal.GetId()] = [item,id]
3441	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3442	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3443	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3444	return dataSizer
3445
3446	def GenStrainDataSizer():
3447	Snames = G2spc.MustrainNames(SGData)
3448	numb = len(Snames)
3449	if len(UseList[item]['Mustrain'][4]) < numb:
3450	UseList[item]['Mustrain'][4] = numb*[0.0,]
3451	UseList[item]['Mustrain'][5] = numb*[False,]
3452	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3453	dataSizer = wx.FlexGridSizer(1,6,5,5)
3454	for Pa,val,ref,id in parms:
3455	strainRef = wx.CheckBox(DData,-1,label=Pa)
3456	strainRef.thisown = False
3457	strainRef.SetValue(ref)
3458	Indx[strainRef.GetId()] = [item,id]
3459	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3460	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3461	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3462	Indx[strainVal.GetId()] = [item,id]
3463	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3464	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3465	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3466	return dataSizer
3467
3468	def HstrainSizer():
3469	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3470	Hsnames = G2spc.HStrainNames(SGData)
3471	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3472	for Pa,val,ref,id in parms:
3473	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3474	hstrainRef.thisown = False
3475	hstrainRef.SetValue(ref)
3476	Indx[hstrainRef.GetId()] = [item,id]
3477	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3478	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3479	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3480	Indx[hstrainVal.GetId()] = [item,id]
3481	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3482	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3483	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3484	return hstrainSizer
3485
3486	def PoTopSizer(POData):
3487	poSizer = wx.FlexGridSizer(1,6,5,5)
3488	choice = ['March-Dollase','Spherical harmonics']
3489	POtype = choice[['MD','SH'].index(POData[0])]
3490	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3491	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3492	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3493	Indx[POType.GetId()] = item
3494	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3495	poSizer.Add(POType)
3496	if POData[0] == 'SH':
3497	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3498	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3499	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3500	Indx[poOrder.GetId()] = item
3501	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3502	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3503	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3504	poRef.SetValue(POData[2])
3505	Indx[poRef.GetId()] = item
3506	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3507	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3508	return poSizer
3509
3510	def MDDataSizer(POData):
3511	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3512	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3513	poRef.SetValue(POData[2])
3514	Indx[poRef.GetId()] = item
3515	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3516	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3517	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3518	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3519	Indx[poVal.GetId()] = item
3520	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3521	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3522	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3523	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3524	h,k,l =POData[3]
3525	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3526	Indx[poAxis.GetId()] = item
3527	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3528	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3529	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3530	return poSizer
3531
3532	def SHDataSizer(POData):
3533	textJ = G2lat.textureIndex(POData[5])
3534	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3535	mainSizer.Add((0,5),0)
3536	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3537	ODFIndx = {}
3538	ODFkeys = POData[5].keys()
3539	ODFkeys.sort()
3540	for odf in ODFkeys:
3541	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3542	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3543	ODFIndx[ODFval.GetId()] = odf
3544	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3545	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3546	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3547	return ODFSizer
3548
3549	def ExtSizer():
3550	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3551	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3552	extRef.SetValue(UseList[item]['Extinction'][1])
3553	Indx[extRef.GetId()] = item
3554	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3555	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3556	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3557	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3558	Indx[extVal.GetId()] = item
3559	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3560	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3561	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3562	return extSizer
3563
3564	def SCExtSizer():
3565	extSizer = wx.BoxSizer(wx.VERTICAL)
3566	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3567	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3568	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3569	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3570	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3571	Indx[typeTxt.GetId()] = [item,1]
3572	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3573	typeSizer.Add(typeTxt)
3574	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3575	Choices=['Lorentzian','Gaussian']
3576	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3577	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3578	Indx[approxTxT.GetId()] = [item,0]
3579	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3580	typeSizer.Add(approxTxT)
3581	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3582	extSizer.Add((0,5),)
3583	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3584	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3585	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3586	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3587	Indx[tbarVal.GetId()] = item
3588	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3589	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3590	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3591	if 'Primary' in UseList[item]['Extinction'][1]:
3592	Ekey = ['Ep',]
3593	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3594	Ekey = ['Es',]
3595	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3596	Ekey = ['Eg',]
3597	else:
3598	Ekey = ['Eg','Es']
3599	for ekey in Ekey:
3600	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3601	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3602	Indx[Eref.GetId()] = [item,ekey]
3603	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3604	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3605	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3606	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3607	Indx[Eval.GetId()] = [item,ekey]
3608	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3609	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3610	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3611
3612	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3613	return extSizer
3614
3615	if DData.GetSizer():
3616	DData.GetSizer().Clear(True)
3617	mainSizer = wx.BoxSizer(wx.VERTICAL)
3618	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3619	if PWDR:
3620	mainSizer.Add(PlotSizer())
3621
3622	for item in keyList:
3623	histData = UseList[item]
3624	if 'Use' not in UseList[item]: #patch
3625	UseList[item]['Use'] = True
3626	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3627	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3628	showData.SetValue(UseList[item]['Show'])
3629	Indx[showData.GetId()] = item
3630	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3631	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3632	useData = wx.CheckBox(DData,-1,label='Use?')
3633	Indx[useData.GetId()] = item
3634	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3635	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3636	useData.SetValue(UseList[item]['Use'])
3637	copyData = wx.Button(DData,-1,label=' Copy?')
3638	Indx[copyData.GetId()] = item
3639	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3640	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3641	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3642	Indx[copyFlags.GetId()] = item
3643	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3644	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3645	mainSizer.Add((5,5),0)
3646	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3647	mainSizer.Add((0,5),0)
3648
3649	if UseList[item]['Show']:
3650	mainSizer.Add(ScaleSizer())
3651	mainSizer.Add((0,5),0)
3652
3653	if item[:4] == 'PWDR' and UseList[item]['Show']:
3654	if UseList[item]['Size'][0] == 'isotropic':
3655	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3656	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3657	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3658	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3659	mainSizer.Add(isoSizer)
3660	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3661	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3662	elif UseList[item]['Size'][0] == 'uniaxial':
3663	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3664	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3665	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3666	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3667	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3668	mainSizer.Add(uniSizer)
3669	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3670	elif UseList[item]['Size'][0] == 'ellipsoidal':
3671	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3672	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3673	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3674	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3675	mainSizer.Add(ellSizer)
3676	mainSizer.Add(EllSizeDataSizer())
3677	mainSizer.Add((0,5),0)
3678
3679	if UseList[item]['Mustrain'][0] == 'isotropic':
3680	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3681	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3682	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3683	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3684	mainSizer.Add(isoSizer)
3685	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3686	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3687	mainSizer.Add((0,5),0)
3688	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3689	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3690	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3691	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3692	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3693	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3694	mainSizer.Add(uniSizer)
3695	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3696	elif UseList[item]['Mustrain'][0] == 'generalized':
3697	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3698	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3699	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3700	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3701	mainSizer.Add(genSizer)
3702	mainSizer.Add(GenStrainDataSizer())
3703	mainSizer.Add((0,5),0)
3704
3705	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3706	mainSizer.Add(HstrainSizer())
3707
3708	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3709	poSizer = wx.BoxSizer(wx.VERTICAL)
3710	POData = UseList[item]['Pref.Ori.']
3711	poSizer.Add(PoTopSizer(POData))
3712	if POData[0] == 'MD':
3713	poSizer.Add(MDDataSizer(POData))
3714	else: #'SH'
3715	if POData[4]: #SH order > 0
3716	poSizer.Add(SHDataSizer(POData))
3717
3718	mainSizer.Add(poSizer)
3719	mainSizer.Add((0,5),0)
3720	#Extinction 'Extinction':[0.0,False]
3721	mainSizer.Add(ExtSizer())
3722	mainSizer.Add((0,5),0)
3723	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3724	mainSizer.Add((0,5),0)
3725	mainSizer.Add(SCExtSizer())
3726	mainSizer.Add((0,5),0)
3727	pass
3728	mainSizer.Add((5,5),0)
3729
3730	DData.SetSizer(mainSizer,True)
3731	mainSizer.FitInside(G2frame.dataFrame)
3732	Size = mainSizer.GetMinSize()
3733	Size[0] += 40
3734	Size[1] = max(Size[1],290) + 35
3735	DData.SetSize(Size)
3736	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3737	Size[1] = min(Size[1],450)
3738	G2frame.dataFrame.setSizePosLeft(Size)
3739
3740	def OnHklfAdd(event):
3741	UseList = data['Histograms']
3742	keyList = UseList.keys()
3743	TextList = []
3744	if G2frame.PatternTree.GetCount():
3745	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3746	while item:
3747	name = G2frame.PatternTree.GetItemText(item)
3748	if name not in keyList and 'HKLF' in name:
3749	TextList.append(name)
3750	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3751	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3752	try:
3753	if dlg.ShowModal() == wx.ID_OK:
3754	result = dlg.GetSelections()
3755	for i in result:
3756	histoName = TextList[i]
3757	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3758	'Extinction':['Lorentzian','Secondary Type I',
3759	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3760	data['Histograms'] = UseList
3761	wx.BeginBusyCursor()
3762	UpdateHKLFdata(histoName)
3763	wx.EndBusyCursor()
3764	wx.CallAfter(UpdateDData)
3765	finally:
3766	dlg.Destroy()
3767
3768	def UpdateHKLFdata(histoName):
3769	generalData = data['General']
3770	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3771	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3772	SGData = generalData['SGData']
3773	Cell = generalData['Cell'][1:7]
3774	G,g = G2lat.cell2Gmat(Cell)
3775	for ref in reflData:
3776	H = ref[:3]
3777	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3778	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3779	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3780
3781	def OnPwdrAdd(event):
3782	generalData = data['General']
3783	SGData = generalData['SGData']
3784	UseList = data['Histograms']
3785	newList = []
3786	NShkl = len(G2spc.MustrainNames(SGData))
3787	NDij = len(G2spc.HStrainNames(SGData))
3788	keyList = UseList.keys()
3789	TextList = ['All PWDR']
3790	if G2frame.PatternTree.GetCount():
3791	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3792	while item:
3793	name = G2frame.PatternTree.GetItemText(item)
3794	if name not in keyList and 'PWDR' in name:
3795	TextList.append(name)
3796	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3797	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3798	try:
3799	if dlg.ShowModal() == wx.ID_OK:
3800	result = dlg.GetSelections()
3801	for i in result: newList.append(TextList[i])
3802	if 'All PWDR' in newList:
3803	newList = TextList[1:]
3804	for histoName in newList:
3805	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3806	UseList[histoName] = {'Histogram':histoName,'Show':False,
3807	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3808	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3809	[4.,4.,4.,0.,0.,0.],6*[False,]],
3810	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3811	NShkl[0.01,],NShkl[False,]],
3812	'HStrain':[NDij[0.0,],NDij[False,]],
3813	'Extinction':[0.0,False]}
3814	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3815	refList[generalData['Name']] = []
3816	data['Histograms'] = UseList
3817	wx.CallAfter(UpdateDData)
3818	finally:
3819	dlg.Destroy()
3820
3821	def OnDataDelete(event):
3822	UseList = data['Histograms']
3823	keyList = ['All',]+UseList.keys()
3824	keyList.sort()
3825	DelList = []
3826	if UseList:
3827	DelList = []
3828	dlg = wx.MultiChoiceDialog(G2frame,
3829	'Which histogram to delete from this phase?', 'Delete histogram',
3830	keyList, wx.CHOICEDLG_STYLE)
3831	try:
3832	if dlg.ShowModal() == wx.ID_OK:
3833	result = dlg.GetSelections()
3834	for i in result:
3835	DelList.append(keyList[i])
3836	if 'All' in DelList:
3837	DelList = keyList[1:]
3838	for i in DelList:
3839	del UseList[i]
3840	wx.CallAfter(UpdateDData)
3841	finally:
3842	dlg.Destroy()
3843
3844	################################################################################
3845	##### Pawley routines
3846	################################################################################
3847
3848	def FillPawleyReflectionsGrid():
3849	G2frame.dataFrame.SetStatusText('')
3850
3851	def KeyEditPawleyGrid(event):
3852	colList = G2frame.PawleyRefl.GetSelectedCols()
3853	PawleyPeaks = data['Pawley ref']
3854	if event.GetKeyCode() == wx.WXK_RETURN:
3855	event.Skip(True)
3856	elif event.GetKeyCode() == wx.WXK_CONTROL:
3857	event.Skip(True)
3858	elif event.GetKeyCode() == wx.WXK_SHIFT:
3859	event.Skip(True)
3860	elif colList:
3861	G2frame.PawleyRefl.ClearSelection()
3862	key = event.GetKeyCode()
3863	for col in colList:
3864	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3865	if key == 89: #'Y'
3866	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3867	elif key == 78: #'N'
3868	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3869	FillPawleyReflectionsGrid()
3870
3871	if 'Pawley ref' in data:
3872	PawleyPeaks = data['Pawley ref']
3873	rowLabels = []
3874	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3875	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3876	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3877	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3878	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3879	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3880	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3881	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3882	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3883	if c in [5,6]:
3884	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3885	else:
3886	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3887	G2frame.PawleyRefl.SetMargins(0,0)
3888	G2frame.PawleyRefl.AutoSizeColumns(False)
3889	G2frame.dataFrame.setSizePosLeft([500,300])
3890
3891	def OnPawleyLoad(event):
3892	generalData = data['General']
3893	dmin = generalData['Pawley dmin']
3894	cell = generalData['Cell'][1:7]
3895	A = G2lat.cell2A(cell)
3896	SGData = generalData['SGData']
3897	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3898	PawleyPeaks = []
3899	wx.BeginBusyCursor()
3900	try:
3901	for h,k,l,d in HKLd:
3902	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3903	if not ext:
3904	mul *= 2 #for powder multiplicity
3905	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3906	finally:
3907	wx.EndBusyCursor()
3908	data['Pawley ref'] = PawleyPeaks
3909	FillPawleyReflectionsGrid()
3910
3911	def OnPawleyEstimate(event):
3912	try:
3913	Refs = data['Pawley ref']
3914	Histograms = data['Histograms']
3915	except KeyError:
3916	print '** Error - no histograms defined for this phase **'
3917	return
3918	HistoNames = Histograms.keys()
3919	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3920	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3921	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3922	Inst = dict(zip(Inst[3],Inst[1]))
3923	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3924	if 'Lam' in Inst:
3925	wave = Inst['Lam']
3926	else:
3927	wave = Inst['Lam1']
3928	posCorr = Inst['Zero']
3929	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3930
3931	wx.BeginBusyCursor()
3932	try:
3933	for ref in Refs:
3934	pos = 2.0asind(wave/(2.0ref[4]))
3935	if 'Bragg' in Sample['Type']:
3936	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3937	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3938	else: #Debye-Scherrer - simple but maybe not right
3939	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3940	indx = np.searchsorted(xdata[0],pos)
3941	try:
3942	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3943	dx = xdata[0][indx+1]-xdata[0][indx]
3944	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
3945	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3946	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
3947	ref[6] /= (Lorenzpolaref[3])
3948	except IndexError:
3949	pass
3950	finally:
3951	wx.EndBusyCursor()
3952	FillPawleyReflectionsGrid()
3953
3954	def OnPawleyUpdate(event):
3955	try:
3956	Refs = data['Pawley ref']
3957	Histograms = data['Histograms']
3958	except KeyError:
3959	print '** Error - no histograms defined for this phase **'
3960	return
3961	HistoNames = Histograms.keys()
3962	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3963	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
3964	wx.BeginBusyCursor()
3965	try:
3966	for iref,ref in enumerate(Refs):
3967	try:
3968	ref[6] = abs(refData[iref][9])
3969	ref[7] = 1.0
3970	except IndexError:
3971	pass
3972	finally:
3973	wx.EndBusyCursor()
3974	FillPawleyReflectionsGrid()
3975
3976	def OnPawleyDelete(event): #doesn't work
3977	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
3978	wx.YES_NO \| wx.ICON_QUESTION)
3979	try:
3980	result = dlg.ShowModal()
3981	if result == wx.ID_YES:
3982	Refs = data['Pawley ref']
3983	Ind = G2frame.PawleyRefl.GetSelectedRows()
3984	Ind.sort()
3985	Ind.reverse()
3986	for ind in Ind:
3987	Refs = np.delete(Refs,ind,0)
3988	data['Pawley ref'] = Refs
3989	FillPawleyReflectionsGrid()
3990	finally:
3991	dlg.Destroy()
3992
3993	################################################################################
3994	##### Fourier routines
3995	################################################################################
3996
3997	def FillMapPeaksGrid():
3998
3999	def RowSelect(event):
4000	r,c = event.GetRow(),event.GetCol()
4001	if r < 0 and c < 0:
4002	if MapPeaks.IsSelection():
4003	MapPeaks.ClearSelection()
4004	else:
4005	for row in range(MapPeaks.GetNumberRows()):
4006	MapPeaks.SelectRow(row,True)
4007
4008	elif c < 0: #only row clicks
4009	if event.ControlDown():
4010	if r in MapPeaks.GetSelectedRows():
4011	MapPeaks.DeselectRow(r)
4012	else:
4013	MapPeaks.SelectRow(r,True)
4014	elif event.ShiftDown():
4015	for row in range(r+1):
4016	MapPeaks.SelectRow(row,True)
4017	else:
4018	MapPeaks.ClearSelection()
4019	MapPeaks.SelectRow(r,True)
4020	elif r < 0: #a column pick
4021	mapPeaks = data['Map Peaks']
4022	c = event.GetCol()
4023	if colLabels[c] == 'mag':
4024	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
4025	elif colLabels[c] == 'dzero':
4026	mapPeaks = G2mth.sortArray(mapPeaks,4)
4027	else:
4028	return
4029	data['Map Peaks'] = mapPeaks
4030	wx.CallAfter(FillMapPeaksGrid)
4031	G2plt.PlotStructure(G2frame,data)
4032
4033	G2frame.dataFrame.setSizePosLeft([450,300])
4034	G2frame.dataFrame.SetStatusText('')
4035	if 'Map Peaks' in data:
4036	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4037	mapPeaks = data['Map Peaks']
4038	rowLabels = []
4039	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4040	colLabels = ['mag','x','y','z','dzero']
4041	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4042	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4043	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4044	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4045	for r in range(MapPeaks.GetNumberRows()):
4046	for c in range(MapPeaks.GetNumberCols()):
4047	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4048	MapPeaks.SetMargins(0,0)
4049	MapPeaks.AutoSizeColumns(False)
4050
4051	def OnPeaksMove(event):
4052	if 'Map Peaks' in data:
4053	mapPeaks = data['Map Peaks']
4054	Ind = MapPeaks.GetSelectedRows()
4055	for ind in Ind:
4056	x,y,z,d = mapPeaks[ind][1:]
4057	AtomAdd(x,y,z,'C')
4058
4059	def OnPeaksClear(event):
4060	data['Map Peaks'] = []
4061	FillMapPeaksGrid()
4062	G2plt.PlotStructure(G2frame,data)
4063
4064	def OnPeaksDelete(event):
4065	if 'Map Peaks' in data:
4066	mapPeaks = data['Map Peaks']
4067	Ind = MapPeaks.GetSelectedRows()
4068	Ind.sort()
4069	Ind.reverse()
4070	for ind in Ind:
4071	mapPeaks = np.delete(mapPeaks,ind,0)
4072	data['Map Peaks'] = mapPeaks
4073	FillMapPeaksGrid()
4074	G2plt.PlotStructure(G2frame,data)
4075
4076	def OnPeaksUnique(event):
4077	if 'Map Peaks' in data:
4078	mapPeaks = data['Map Peaks']
4079	Ind = MapPeaks.GetSelectedRows()
4080	if Ind:
4081	wx.BeginBusyCursor()
4082	try:
4083	Ind = G2mth.PeaksUnique(data,Ind)
4084	for r in range(MapPeaks.GetNumberRows()):
4085	if r in Ind:
4086	MapPeaks.SelectRow(r,addToSelected=True)
4087	else:
4088	MapPeaks.DeselectRow(r)
4089	finally:
4090	wx.EndBusyCursor()
4091	G2plt.PlotStructure(G2frame,data)
4092
4093	def OnPeaksViewPoint(event):
4094	# set view point
4095	indx = MapPeaks.GetSelectedRows()
4096	if not indx:
4097	print '***** ERROR - no peaks selected'
4098	return
4099	mapPeaks = data['Map Peaks']
4100	drawingData = data['Drawing']
4101	drawingData['viewPoint'][0] = mapPeaks[indx[0]][1:4]
4102	G2plt.PlotStructure(G2frame,data)
4103
4104	def OnPeaksDistVP(event):
4105	# distance to view point
4106	indx = MapPeaks.GetSelectedRows()
4107	if not indx:
4108	print '***** ERROR - no peaks selected'
4109	return
4110	generalData = data['General']
4111	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4112	mapPeaks = data['Map Peaks']
4113	drawingData = data['Drawing']
4114	viewPt = np.array(drawingData['viewPoint'][0])
4115	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
4116	colLabels = [MapPeaks.GetColLabelValue(c) for c in range(MapPeaks.GetNumberCols())]
4117	cx = colLabels.index('x')
4118	cm = colLabels.index('mag')
4119	for i in indx:
4120	peak = mapPeaks[i]
4121	Dx = np.array(peak[cx:cx+3])-viewPt
4122	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
4123	print 'Peak: %5d mag= %8.2f distance = %.3f'%(i,peak[cm],dist)
4124
4125	def OnPeaksDA(event):
4126	#distance, angle
4127	indx = MapPeaks.GetSelectedRows()
4128	if len(indx) not in [2,3]:
4129	print '**** ERROR - wrong number of atoms for distance or angle calculation'
4130	return
4131	generalData = data['General']
4132	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4133	mapPeaks = data['Map Peaks']
4134	xyz = []
4135	for i in indx:
4136	xyz.append(mapPeaks[i][1:4])
4137	if len(indx) == 2:
4138	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
4139	else:
4140	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
4141
4142	def OnFourierMaps(event):
4143	generalData = data['General']
4144	mapData = generalData['Map']
4145	reflName = mapData['RefList']
4146	phaseName = generalData['Name']
4147	if 'PWDR' in reflName:
4148	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4149	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4150	reflData = reflSets[phaseName]
4151	elif 'HKLF' in reflName:
4152	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4153	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4154	mapData.update(G2mth.FourierMap(data,reflData))
4155	mapData['Flip'] = False
4156	mapSig = np.std(mapData['rho'])
4157	if not data['Drawing']: #if new drawing - no drawing data!
4158	SetupDrawingData()
4159	data['Drawing']['contourLevel'] = 1.
4160	data['Drawing']['mapSize'] = 10.
4161	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4162	UpdateDrawAtoms()
4163	G2plt.PlotStructure(G2frame,data)
4164
4165	def OnFourClear(event):
4166	generalData = data['General']