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source: trunk/GSASIIphsGUI.py @ 815

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