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source: trunk/GSASIIphsGUI.py @ 773

Last change on this file since 773 was 773, checked in by vondreele, 11 years ago
improve atom, drawatom & mappeak selection
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 209.6 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2012-10-02 19:58:50 +0000 (Tue, 02 Oct 2012) $
5	# $Author: vondreele $
6	# $Revision: 773 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 773 2012-10-02 19:58:50Z vondreele $
9	########### SVN repository information ###################
10	import wx
11	import wx.grid as wg
12	import matplotlib as mpl
13	import math
14	import copy
15	import time
16	import sys
17	import random as ran
18	import cPickle
19	import GSASIIpath
20	GSASIIpath.SetVersionNumber("$Revision: 773 $")
21	import GSASIIlattice as G2lat
22	import GSASIIspc as G2spc
23	import GSASIIElem as G2elem
24	import GSASIIElemGUI as G2elemGUI
25	import GSASIIplot as G2plt
26	import GSASIIgrid as G2gd
27	import GSASIIIO as G2IO
28	import GSASIIstruct as G2str
29	import GSASIImath as G2mth
30	import GSASIIpwd as G2pwd
31	import numpy as np
32	import numpy.linalg as nl
33	import numpy.ma as ma
34
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	WHITE = wx.Colour(255,255,255)
37	BLACK = wx.Colour(0,0,0)
38	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,
39	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
40	# trig functions in degrees
41	sind = lambda x: np.sin(x*np.pi/180.)
42	tand = lambda x: np.tan(x*np.pi/180.)
43	cosd = lambda x: np.cos(x*np.pi/180.)
44	asind = lambda x: 180.*np.arcsin(x)/np.pi
45	acosd = lambda x: 180.*np.arccos(x)/np.pi
46
47	class SymOpDialog(wx.Dialog):
48	def __init__(self,parent,SGData,New=True,ForceUnit=False):
49	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
50	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
51	panel = wx.Panel(self)
52	self.SGData = SGData
53	self.New = New
54	self.Force = ForceUnit
55	self.OpSelected = [0,0,0,[0,0,0],False,False]
56	mainSizer = wx.BoxSizer(wx.VERTICAL)
57	if ForceUnit:
58	choice = ['No','Yes']
59	self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice)
60	self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
61	mainSizer.Add(self.force,0,wx.ALIGN_CENTER_VERTICAL)
62	mainSizer.Add((5,5),0)
63	if SGData['SGInv']:
64	choice = ['No','Yes']
65	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
66	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
67	mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL)
68	mainSizer.Add((5,5),0)
69	if SGData['SGLatt'] != 'P':
70	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
71	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
72	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
73	mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL)
74	mainSizer.Add((5,5),0)
75	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
76	Ncol = 2
77	else:
78	Ncol = 3
79	OpList = []
80	for M,T in SGData['SGOps']:
81	OpList.append(G2spc.MT2text(M,T))
82	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
83	majorDimension=Ncol)
84	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
85	mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL)
86	mainSizer.Add((5,5),0)
87	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL)
88	mainSizer.Add((5,5),0)
89	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
90	cellSizer.Add((5,0),0)
91	cellName = ['X','Y','Z']
92	self.cell = []
93	for i in range(3):
94	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
95	self.cell[-1].SetRange(-3,3)
96	self.cell[-1].SetValue(0)
97	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
98	cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL)
99	mainSizer.Add(cellSizer,0,)
100	if self.New:
101	choice = ['No','Yes']
102	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
103	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
104	mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL)
105	mainSizer.Add((5,5),0)
106
107	OkBtn = wx.Button(panel,-1,"Ok")
108	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
109	cancelBtn = wx.Button(panel,-1,"Cancel")
110	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
111	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
112	btnSizer.Add((20,20),1)
113	btnSizer.Add(OkBtn)
114	btnSizer.Add((20,20),1)
115	btnSizer.Add(cancelBtn)
116	btnSizer.Add((20,20),1)
117
118	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
119	panel.SetSizer(mainSizer)
120	panel.Fit()
121	self.Fit()
122
123	def OnOpSelect(self,event):
124	if self.SGData['SGInv']:
125	self.OpSelected[0] = self.inv.GetSelection()
126	if self.SGData['SGLatt'] != 'P':
127	self.OpSelected[1] = self.latt.GetSelection()
128	self.OpSelected[2] = self.oprs.GetSelection()
129	for i in range(3):
130	self.OpSelected[3][i] = float(self.cell[i].GetValue())
131	if self.New:
132	self.OpSelected[4] = self.new.GetSelection()
133	if self.Force:
134	self.OpSelected[5] = self.force.GetSelection()
135
136	def GetSelection(self):
137	return self.OpSelected
138
139	def OnOk(self,event):
140	parent = self.GetParent()
141	parent.Raise()
142	self.EndModal(wx.ID_OK)
143
144	def OnCancel(self,event):
145	parent = self.GetParent()
146	parent.Raise()
147	self.EndModal(wx.ID_CANCEL)
148
149	class DisAglDialog(wx.Dialog):
150
151	def __default__(self,data,default):
152	if data:
153	self.data = data
154	else:
155	self.data = {}
156	self.data['Name'] = default['Name']
157	self.data['Factors'] = [0.85,0.85]
158	self.data['AtomTypes'] = default['AtomTypes']
159	self.data['BondRadii'] = default['BondRadii']
160	self.data['AngleRadii'] = default['AngleRadii']
161
162	def __init__(self,parent,data,default):
163	wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls',
164	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
165	self.default = default
166	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
167	self.__default__(data,self.default)
168	self.Draw(self.data)
169
170	def Draw(self,data):
171	self.panel.Destroy()
172	self.panel = wx.Panel(self)
173	mainSizer = wx.BoxSizer(wx.VERTICAL)
174	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
175	0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
176	mainSizer.Add((10,10),1)
177
178	radiiSizer = wx.FlexGridSizer(2,3,5,5)
179	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL)
180	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
181	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
182	self.objList = {}
183	for id,item in enumerate(self.data['AtomTypes']):
184	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL)
185	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
186	self.objList[bRadii.GetId()] = ['BondRadii',id]
187	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
188	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
189	radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL)
190	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
191	self.objList[aRadii.GetId()] = ['AngleRadii',id]
192	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
193	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
194	radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL)
195	mainSizer.Add(radiiSizer,0,wx.EXPAND)
196	factorSizer = wx.FlexGridSizer(2,2,5,5)
197	Names = ['Bond','Angle']
198	for i,name in enumerate(Names):
199	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL)
200	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
201	self.objList[bondFact.GetId()] = ['Factors',i]
202	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
203	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
204	factorSizer.Add(bondFact)
205	mainSizer.Add(factorSizer,0,wx.EXPAND)
206
207	OkBtn = wx.Button(self.panel,-1,"Ok")
208	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
209	ResetBtn = wx.Button(self.panel,-1,'Reset')
210	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
211	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
212	btnSizer.Add((20,20),1)
213	btnSizer.Add(OkBtn)
214	btnSizer.Add(ResetBtn)
215	btnSizer.Add((20,20),1)
216	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
217	self.panel.SetSizer(mainSizer)
218	self.panel.Fit()
219	self.Fit()
220
221	def OnRadiiVal(self,event):
222	Obj = event.GetEventObject()
223	item = self.objList[Obj.GetId()]
224	try:
225	self.data[item[0]][item[1]] = float(Obj.GetValue())
226	except ValueError:
227	pass
228	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
229
230	def GetData(self):
231	return self.data
232
233	def OnOk(self,event):
234	parent = self.GetParent()
235	parent.Raise()
236	self.EndModal(wx.ID_OK)
237
238	def OnReset(self,event):
239	data = {}
240	self.__default__(data,self.default)
241	self.Draw(self.data)
242
243	class SingleFloatDialog(wx.Dialog):
244
245	def __init__(self,parent,title,prompt,value,limits=[0.,1.]):
246	wx.Dialog.__init__(self,parent,-1,title,
247	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
248	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
249	self.limits = limits
250	self.value = value
251	self.prompt = prompt
252	self.Draw()
253
254	def Draw(self):
255
256	def OnValItem(event):
257	try:
258	val = float(valItem.GetValue())
259	if val < self.limits[0] or val > self.limits[1]:
260	raise ValueError
261	except ValueError:
262	val = self.value
263	self.value = val
264	valItem.SetValue('%.5g'%(self.value))
265
266	self.panel.Destroy()
267	self.panel = wx.Panel(self)
268	mainSizer = wx.BoxSizer(wx.VERTICAL)
269	mainSizer.Add(wx.StaticText(self.panel,-1,self.prompt),0,wx.ALIGN_CENTER)
270	valItem = wx.TextCtrl(self.panel,-1,value='%.5g'%(self.value),style=wx.TE_PROCESS_ENTER)
271	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
272	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
273	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
274	OkBtn = wx.Button(self.panel,-1,"Ok")
275	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
276	CancelBtn = wx.Button(self.panel,-1,'Cancel')
277	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
278	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
279	btnSizer.Add((20,20),1)
280	btnSizer.Add(OkBtn)
281	btnSizer.Add(CancelBtn)
282	btnSizer.Add((20,20),1)
283	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
284	self.panel.SetSizer(mainSizer)
285	self.panel.Fit()
286	self.Fit()
287
288	def GetValue(self):
289	return self.value
290
291	def OnOk(self,event):
292	parent = self.GetParent()
293	parent.Raise()
294	self.EndModal(wx.ID_OK)
295
296	def OnCancel(self,event):
297	parent = self.GetParent()
298	parent.Raise()
299	self.EndModal(wx.ID_CANCEL)
300
301	class GridFractionEditor(wg.PyGridCellEditor):
302	def __init__(self,grid):
303	wg.PyGridCellEditor.__init__(self)
304
305	def Create(self, parent, id, evtHandler):
306	self._tc = wx.TextCtrl(parent, id, "")
307	self._tc.SetInsertionPoint(0)
308	self.SetControl(self._tc)
309
310	if evtHandler:
311	self._tc.PushEventHandler(evtHandler)
312
313	self._tc.Bind(wx.EVT_CHAR, self.OnChar)
314
315	def SetSize(self, rect):
316	self._tc.SetDimensions(rect.x, rect.y, rect.width+2, rect.height+2,
317	wx.SIZE_ALLOW_MINUS_ONE)
318
319	def BeginEdit(self, row, col, grid):
320	self.startValue = grid.GetTable().GetValue(row, col)
321	self._tc.SetValue(str(self.startValue))
322	self._tc.SetInsertionPointEnd()
323	self._tc.SetFocus()
324	self._tc.SetSelection(0, self._tc.GetLastPosition())
325
326	def EndEdit(self, row, col, grid):
327	changed = False
328
329	val = self._tc.GetValue()
330
331	if val != self.startValue:
332	changed = True
333	if '/' in val and '.' not in val:
334	val += '.'
335	try:
336	val = float(eval(val))
337	except (SyntaxError,NameError):
338	val = self.startValue
339	grid.GetTable().SetValue(row, col, val) # update the table
340
341	self.startValue = ''
342	self._tc.SetValue('')
343	return changed
344
345	def Reset(self):
346	self._tc.SetValue(self.startValue)
347	self._tc.SetInsertionPointEnd()
348
349	def Clone(self):
350	return GridFractionEditor(grid)
351
352	def StartingKey(self, evt):
353	self.OnChar(evt)
354	if evt.GetSkipped():
355	self._tc.EmulateKeyPress(evt)
356
357	def OnChar(self, evt):
358	key = evt.GetKeyCode()
359	if key > 255:
360	evt.Skip()
361	return
362	char = chr(key)
363	if char in '.+-/0123456789':
364	self._tc.WriteText(char)
365	else:
366	evt.Skip()
367
368	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
369	indx = []
370	for i,atom in enumerate(atomData):
371	if Draw and atom[-3] in IDs:
372	indx.append(i)
373	elif atom[-1] in IDs:
374	indx.append(i)
375	return indx
376
377	def UpdatePhaseData(G2frame,Item,data,oldPage):
378
379	Atoms = []
380	if G2frame.dataDisplay:
381	G2frame.dataDisplay.Destroy()
382	PhaseName = G2frame.PatternTree.GetItemText(Item)
383	G2gd.SetDataMenuBar(G2frame)
384	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
385	G2frame.dataFrame.CreateStatusBar()
386	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
387
388	def SetupGeneral():
389	generalData = data['General']
390	atomData = data['Atoms']
391	generalData['AtomTypes'] = []
392	generalData['Isotopes'] = {}
393	# various patches
394	if 'Isotope' not in generalData:
395	generalData['Isotope'] = {}
396	if 'Data plot type' not in generalData:
397	generalData['Data plot type'] = 'Mustrain'
398	if 'POhkl' not in generalData:
399	generalData['POhkl'] = [0,0,1]
400	if 'Map' not in generalData:
401	generalData['Map'] = mapDefault
402	if 'Flip' not in generalData:
403	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
404	'k-factor':0.1}
405	if 'doPawley' not in generalData:
406	generalData['doPawley'] = False
407	if 'Pawley dmin' not in generalData:
408	generalData['Pawley dmin'] = 1.0
409	if 'Pawley neg wt' not in generalData:
410	generalData['Pawley neg wt'] = 0.0
411
412	# if 'SH Texture' not in generalData:
413	# generalData['SH Texture'] = data['SH Texture']
414	generalData['NoAtoms'] = {}
415	generalData['BondRadii'] = []
416	generalData['AngleRadii'] = []
417	generalData['vdWRadii'] = []
418	generalData['AtomMass'] = []
419	generalData['Color'] = []
420	generalData['Mydir'] = G2frame.dirname
421	cx,ct,cs,cia = [3,1,7,9]
422	if generalData['Type'] =='macromolecular':
423	cx,ct,cs,cia = [6,4,10,12]
424	generalData['AtomPtrs'] = [cx,ct,cs,cia]
425	for atom in atomData:
426	atom[ct] = atom[ct].lower().capitalize() #force to standard form
427	if generalData['AtomTypes'].count(atom[ct]):
428	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
429	elif atom[ct] != 'UNK':
430	Info = G2elem.GetAtomInfo(atom[ct])
431	generalData['AtomTypes'].append(atom[ct])
432	generalData['Z'] = Info['Z']
433	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
434	generalData['BondRadii'].append(Info['Drad'])
435	generalData['AngleRadii'].append(Info['Arad'])
436	generalData['vdWRadii'].append(Info['Vdrad'])
437	if atom[ct] in generalData['Isotope']:
438	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
439	else:
440	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
441	generalData['AtomMass'].append(Info['Mass'])
442	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
443	generalData['Color'].append(Info['Color'])
444	F000X = 0.
445	F000N = 0.
446	for i,elem in enumerate(generalData['AtomTypes']):
447	F000X += generalData['NoAtoms'][elem]*generalData['Z']
448	isotope = generalData['Isotope'][elem]
449	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
450	generalData['F000X'] = F000X
451	generalData['F000N'] = F000N
452
453
454	################################################################################
455	##### General phase routines
456	################################################################################
457
458	def UpdateGeneral():
459
460	''' default dictionary structure for phase data: (taken from GSASII.py)
461	'General':{
462	'Name':PhaseName
463	'Type':'nuclear'
464	'SGData':SGData
465	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
466	'AtomPtrs':[]
467	'Histogram list':['',]
468	'Pawley dmin':1.0,
469	'Pawley neg wt':0.0}
470	'Atoms':[]
471	'Drawing':{}
472	'''
473
474	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
475	SetupGeneral()
476	generalData = data['General']
477	Map = generalData['Map']
478	Flip = generalData['Flip']
479	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
480
481	def NameSizer():
482
483	def OnPhaseName(event):
484	oldName = generalData['Name']
485	generalData['Name'] = NameTxt.GetValue()
486	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
487	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
488	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
489	#Hmm, need to change phase name key in Reflection Lists for each histogram
490
491	def OnPhaseType(event):
492	if not generalData['AtomTypes']: #can change only if no atoms!
493	generalData['Type'] = TypeTxt.GetValue()
494	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
495	wx.CallAfter(UpdateGeneral)
496	else:
497	TypeTxt.SetValue(generalData['Type'])
498
499	def OnSpaceGroup(event):
500	SpcGp = SGTxt.GetValue()
501	SGErr,SGData = G2spc.SpcGroup(SpcGp)
502	# try a lookup on the user-supplied name
503	if SGErr:
504	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
505	if SpGrpNorm:
506	E,SGData = G2spc.SpcGroup(SpGrpNorm)
507	if not E: SGErr = False
508	if SGErr:
509	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
510	SGTxt.SetValue(generalData['SGData']['SpGrp'])
511	msg = 'Space Group Error'
512	Style = wx.ICON_EXCLAMATION
513	else:
514	text = G2spc.SGPrint(SGData)
515	generalData['SGData'] = SGData
516	msg = 'Space Group Information'
517	Style = wx.ICON_INFORMATION
518	Text = ''
519	for line in text:
520	Text += line+'\n'
521	wx.MessageBox(Text,caption=msg,style=Style)
522	dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
523	wx.CallAfter(UpdateGeneral)
524
525	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
526	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
527	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
528	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
529	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
530	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
531	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
532	if len(data['Atoms']):
533	choices = phaseTypes[:-1]
534	else:
535	choices = phaseTypes
536	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices,
537	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
538	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
539	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
540	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
541	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
542	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
543	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
544	return nameSizer
545
546	def CellSizer():
547
548	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
549	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
550	[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])],
551	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
552	[True,True,True,False],[0,1,2,0])],
553	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
554	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
555	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
556	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
557	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
558	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
559	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
560	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
561	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
562
563	def OnCellRef(event):
564	generalData['Cell'][0] = cellRef.GetValue()
565
566	def OnCellChange(event):
567	SGData = generalData['SGData']
568	laue = SGData['SGLaue']
569	if laue == '2/m':
570	laue += SGData['SGUniq']
571	cell = generalData['Cell']
572	Obj = event.GetEventObject()
573	ObjId = cellList.index(Obj.GetId())
574	try:
575	value = max(1.0,float(Obj.GetValue()))
576	except ValueError:
577	if ObjId < 3: #bad cell edge - reset
578	value = controls[6+ObjId]
579	else: #bad angle
580	value = 90.
581	if laue in ['m3','m3m']:
582	cell[1] = cell[2] = cell[3] = value
583	cell[4] = cell[5] = cell[6] = 90.0
584	Obj.SetValue("%.5f"%(cell[1]))
585	elif laue in ['3R','3mR']:
586	if ObjId == 0:
587	cell[1] = cell[2] = cell[3] = value
588	Obj.SetValue("%.5f"%(cell[1]))
589	else:
590	cell[4] = cell[5] = cell[6] = value
591	Obj.SetValue("%.5f"%(cell[4]))
592	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
593	cell[4] = cell[5] = 90.
594	cell[6] = 120.
595	if laue in ['4/m','4/mmm']:
596	cell[6] = 90.
597	if ObjId == 0:
598	cell[1] = cell[2] = value
599	Obj.SetValue("%.5f"%(cell[1]))
600	else:
601	cell[3] = value
602	Obj.SetValue("%.5f"%(cell[3]))
603	elif laue in ['mmm']:
604	cell[ObjId+1] = value
605	cell[4] = cell[5] = cell[6] = 90.
606	Obj.SetValue("%.5f"%(cell[ObjId+1]))
607	elif laue in ['2/m'+'a']:
608	cell[5] = cell[6] = 90.
609	if ObjId != 3:
610	cell[ObjId+1] = value
611	Obj.SetValue("%.5f"%(cell[ObjId+1]))
612	else:
613	cell[4] = value
614	Obj.SetValue("%.3f"%(cell[4]))
615	elif laue in ['2/m'+'b']:
616	cell[4] = cell[6] = 90.
617	if ObjId != 3:
618	cell[ObjId+1] = value
619	Obj.SetValue("%.5f"%(cell[ObjId+1]))
620	else:
621	cell[5] = value
622	Obj.SetValue("%.3f"%(cell[5]))
623	elif laue in ['2/m'+'c']:
624	cell[5] = cell[6] = 90.
625	if ObjId != 3:
626	cell[ObjId+1] = value
627	Obj.SetValue("%.5f"%(cell[ObjId+1]))
628	else:
629	cell[6] = value
630	Obj.SetValue("%.3f"%(cell[6]))
631	else:
632	cell[ObjId+1] = value
633	if ObjId < 3:
634	Obj.SetValue("%.5f"%(cell[1+ObjId]))
635	else:
636	Obj.SetValue("%.3f"%(cell[1+ObjId]))
637	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
638	volVal.SetValue("%.3f"%(cell[7]))
639	density,mattCoeff = G2mth.getDensity(generalData)
640	if denSizer:
641	denSizer[1].SetValue('%.3f'%(density))
642	if denSizer[2]:
643	denSizer[2].SetValue('%.3f'%(mattCoeff))
644	generalData['Cell'] = cell
645
646	cell = generalData['Cell']
647	laue = generalData['SGData']['SGLaue']
648	if laue == '2/m':
649	laue += generalData['SGData']['SGUniq']
650	for cellGUI in cellGUIlist:
651	if laue in cellGUI[0]:
652	useGUI = cellGUI
653	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
654	if PWDR:
655	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
656	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
657	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
658	cellRef.SetValue(cell[0])
659	cellList = []
660	for txt,fmt,ifEdit,Id in useGUI[2]:
661	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
662	if ifEdit: #a,b,c,etc.
663	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
664	style=wx.TE_PROCESS_ENTER)
665	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
666	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
667	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
668	cellList.append(cellVal.GetId())
669	else: #volume
670	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
671	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
672	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
673	return cellSizer
674
675	def ElemSizer():
676
677	def OnIsotope(event):
678	Obj = event.GetEventObject()
679	item = Indx[Obj.GetId()]
680	isotope = Obj.GetValue()
681	generalData['Isotope'][item] = isotope
682	indx = generalData['AtomTypes'].index(item)
683	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
684	density,mattCoeff = G2mth.getDensity(generalData)
685	denSizer[1].SetValue('%.3f'%(density))
686	if denSizer[2]:
687	denSizer[2].SetValue('%.3f'%(mattCoeff))
688
689	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
690	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
691	for elem in generalData['AtomTypes']:
692	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
693	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
694	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
695	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
696	for elem in generalData['AtomTypes']:
697	choices = generalData['Isotopes'][elem].keys()
698	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
699	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
700	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
701	Indx[isoSel.GetId()] = elem
702	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
703	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
704	for elem in generalData['AtomTypes']:
705	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
706	style=wx.TE_READONLY)
707	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
708	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
709	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
710	for wt in generalData['AtomMass']:
711	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
712	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
713	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
714	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
715	for rad in generalData['BondRadii']:
716	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
717	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
718	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
719	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
720	for rad in generalData['AngleRadii']:
721	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
722	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
723	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
724	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
725	for rad in generalData['vdWRadii']:
726	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
727	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
728	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
729	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
730	for R,G,B in generalData['Color']:
731	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
732	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
733	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
734	return elemSizer
735
736	def DenSizer():
737
738	mass = G2mth.getMass(generalData)
739	density,mattCoeff = G2mth.getDensity(generalData)
740	denSizer = wx.BoxSizer(wx.HORIZONTAL)
741	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
742	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
743	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
744	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
745	mattTxt = None
746	if generalData['Type'] == 'macromolecular' and mass > 0.0:
747	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
748	0,wx.ALIGN_CENTER_VERTICAL)
749	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
750	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
751	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
752	return denSizer,denTxt,mattTxt
753
754	def PawleySizer():
755
756	def OnPawleyRef(event):
757	generalData['doPawley'] = pawlRef.GetValue()
758
759	def OnPawleyVal(event):
760	try:
761	dmin = float(pawlVal.GetValue())
762	if 0.25 <= dmin <= 20.:
763	generalData['Pawley dmin'] = dmin
764	except ValueError:
765	pass
766	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
767
768	def OnPawleyNegWt(event):
769	try:
770	wt = float(pawlNegWt.GetValue())
771	if 0. <= wt <= 1.:
772	generalData['Pawley neg wt'] = wt
773	except ValueError:
774	pass
775	pawlNegWt.SetValue("%.3g"%(generalData['Pawley neg wt'])) #reset in case of error
776
777	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
778	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
779	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
780	pawlRef.SetValue(generalData['doPawley'])
781	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
782	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
783	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
784	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
785	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
786	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
787	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
788	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
789	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.3g'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
790	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
791	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
792	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
793	return pawleySizer
794
795	def MapSizer():
796
797	def OnMapType(event):
798	Map['MapType'] = mapType.GetValue()
799
800	def OnRefList(event):
801	Map['RefList'] = refList.GetValue()
802
803	def OnResVal(event):
804	try:
805	res = float(mapRes.GetValue())
806	if 0.25 <= res <= 20.:
807	Map['Resolution'] = res
808	except ValueError:
809	pass
810	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
811
812	def OnCutOff(event):
813	try:
814	res = float(cutOff.GetValue())
815	if 10.0 <= res <= 100.:
816	Map['cutOff'] = res
817	except ValueError:
818	pass
819	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
820
821	#patch
822	if 'cutOff' not in Map:
823	Map['cutOff'] = 100.0
824	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
825	refList = data['Histograms'].keys()
826	if not generalData['AtomTypes']:
827	mapTypes = ['Patterson',]
828	Map['MapType'] = 'Patterson'
829	mapSizer = wx.BoxSizer(wx.VERTICAL)
830	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
831	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
832	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
833	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
834	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
835	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
836	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
837	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
838	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
839	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
840	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
841	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
842	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
843	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
844	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
845	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
846	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
847	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
848	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
849	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
850	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
851	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
852	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
853	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
854	return mapSizer
855
856	def FlipSizer():
857
858	def OnRefList(event):
859	Flip['RefList'] = refList.GetValue()
860
861	def OnNormElem(event):
862	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
863	if PE.ShowModal() == wx.ID_OK:
864	Flip['Norm element'] = PE.Elem.strip()
865	normElem.SetLabel(Flip['Norm element'])
866	PE.Destroy()
867
868	def OnResVal(event):
869	try:
870	res = float(flipRes.GetValue())
871	if 0.25 <= res <= 20.:
872	Flip['Resolution'] = res
873	except ValueError:
874	pass
875	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
876
877	def OnkFactor(event):
878	try:
879	res = float(kFactor.GetValue())
880	if 0.1 <= res <= 1.2:
881	Flip['k-factor'] = res
882	except ValueError:
883	pass
884	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
885
886	refList = data['Histograms'].keys()
887	flipSizer = wx.BoxSizer(wx.VERTICAL)
888	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
889	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
890	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
891	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
892	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
893	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
894	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
895	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
896	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
897	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
898	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
899	line2Sizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
900	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
901	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
902	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
903	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
904	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
905	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
906	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
907	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
908	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
909	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
910	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
911	return flipSizer
912
913	General.DestroyChildren()
914	dataDisplay = wx.Panel(General)
915	mainSizer = wx.BoxSizer(wx.VERTICAL)
916	mainSizer.Add((5,5),0)
917	mainSizer.Add(NameSizer(),0)
918	mainSizer.Add((5,5),0)
919	mainSizer.Add(CellSizer(),0)
920	mainSizer.Add((5,5),0)
921
922	Indx = {}
923	denSizer = None
924	if len(generalData['AtomTypes']):
925	denSizer = DenSizer()
926	mainSizer.Add(denSizer[0])
927	mainSizer.Add((5,5),0)
928	mainSizer.Add(ElemSizer())
929
930	mainSizer.Add((5,5),0)
931	mainSizer.Add(PawleySizer())
932
933	mainSizer.Add((5,5),0)
934	mainSizer.Add(MapSizer())
935
936	mainSizer.Add((5,5),0)
937	mainSizer.Add(FlipSizer())
938
939	dataDisplay.SetSizer(mainSizer)
940	Size = mainSizer.Fit(G2frame.dataFrame)
941	Size[1] += 35 #compensate for status bar
942	dataDisplay.SetSize(Size)
943	G2frame.dataFrame.SetStatusText('')
944	G2frame.dataFrame.setSizePosLeft(Size)
945
946	################################################################################
947	##### Atom routines
948	################################################################################
949
950	def FillAtomsGrid():
951
952	G2frame.dataFrame.setSizePosLeft([700,300])
953	generalData = data['General']
954	atomData = data['Atoms']
955	DData = data['Drawing']
956	Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE,
957	G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATOMVIEWINSERT]
958	if atomData:
959	for item in Items:
960	G2frame.dataFrame.AtomsMenu.Enable(item,True)
961	else:
962	for item in Items:
963	G2frame.dataFrame.AtomsMenu.Enable(item,False)
964	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD]
965	if data['Drawing']['showABC']:
966	for item in Items:
967	G2frame.dataFrame.AtomsMenu.Enable(item,True)
968	else:
969	for item in Items:
970	G2frame.dataFrame.AtomsMenu.Enable(item,False)
971
972	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
973	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
974	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
975	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
976	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
977	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
978	if generalData['Type'] == 'magnetic':
979	colLabels += ['Mx','My','Mz']
980	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
981	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
982	elif generalData['Type'] == 'macromolecular':
983	colLabels = ['res no','residue','chain'] + colLabels
984	Types = [wg.GRID_VALUE_STRING,
985	wg.GRID_VALUE_CHOICE+AAchoice,
986	wg.GRID_VALUE_STRING] + Types
987	elif generalData['Type'] == 'modulated':
988	Types += []
989	colLabels += []
990
991	def RefreshAtomGrid(event):
992
993	r,c = event.GetRow(),event.GetCol()
994	if r < 0 and c < 0:
995	for row in range(Atoms.GetNumberRows()):
996	Atoms.SelectRow(row,True)
997	if r < 0: #double click on col label! Change all atoms!
998	sel = -1
999	noSkip = True
1000	if Atoms.GetColLabelValue(c) == 'refine':
1001	Type = generalData['Type']
1002	if Type in ['nuclear','macromolecular']:
1003	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1004	elif Type in ['magnetic',]:
1005	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1006	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1007	if dlg.ShowModal() == wx.ID_OK:
1008	sel = dlg.GetSelections()
1009	parms = ''
1010	for x in sel:
1011	parms += choice[x][0]
1012	dlg.Destroy()
1013	elif Atoms.GetColLabelValue(c) == 'I/A':
1014	choice = ['Isotropic','Anisotropic']
1015	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
1016	if dlg.ShowModal() == wx.ID_OK:
1017	sel = dlg.GetSelection()
1018	parms = choice[sel][0]
1019	dlg.Destroy()
1020	elif Atoms.GetColLabelValue(c) == 'Type':
1021	choice = generalData['AtomTypes']
1022	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
1023	if dlg.ShowModal() == wx.ID_OK:
1024	sel = dlg.GetSelection()
1025	parms = choice[sel]
1026	noSkip = False
1027	Atoms.ClearSelection()
1028	for row in range(Atoms.GetNumberRows()):
1029	if parms == atomData[row][c]:
1030	Atoms.SelectRow(row,True)
1031	dlg.Destroy()
1032	SetupGeneral()
1033	elif Atoms.GetColLabelValue(c) == 'residue':
1034	choice = []
1035	for r in range(Atoms.GetNumberRows()):
1036	if str(atomData[r][c]) not in choice:
1037	choice.append(str(atomData[r][c]))
1038	choice.sort()
1039	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
1040	if dlg.ShowModal() == wx.ID_OK:
1041	sel = dlg.GetSelection()
1042	parms = choice[sel]
1043	noSkip = False
1044	Atoms.ClearSelection()
1045	for row in range(Atoms.GetNumberRows()):
1046	if parms == atomData[row][c]:
1047	Atoms.SelectRow(row,True)
1048	dlg.Destroy()
1049	elif Atoms.GetColLabelValue(c) == 'res no':
1050	choice = []
1051	for r in range(Atoms.GetNumberRows()):
1052	if str(atomData[r][c]) not in choice:
1053	choice.append(str(atomData[r][c]))
1054	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
1055	if dlg.ShowModal() == wx.ID_OK:
1056	sel = dlg.GetSelection()
1057	parms = choice[sel]
1058	noSkip = False
1059	Atoms.ClearSelection()
1060	for row in range(Atoms.GetNumberRows()):
1061	if int(parms) == atomData[row][c]:
1062	Atoms.SelectRow(row,True)
1063	dlg.Destroy()
1064	elif Atoms.GetColLabelValue(c) == 'chain':
1065	choice = []
1066	for r in range(Atoms.GetNumberRows()):
1067	if atomData[r][c] not in choice:
1068	choice.append(atomData[r][c])
1069	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
1070	if dlg.ShowModal() == wx.ID_OK:
1071	sel = dlg.GetSelection()
1072	parms = choice[sel]
1073	noSkip = False
1074	Atoms.ClearSelection()
1075	for row in range(Atoms.GetNumberRows()):
1076	if parms == atomData[row][c]:
1077	Atoms.SelectRow(row,True)
1078	dlg.Destroy()
1079	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
1080	pass #& then change all 'I' atoms
1081	if sel >= 0 and noSkip:
1082	ui = colLabels.index('U11')
1083	us = colLabels.index('Uiso')
1084	ss = colLabels.index('site sym')
1085	for r in range(Atoms.GetNumberRows()):
1086	ID = atomData[r][-1]
1087	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
1088	if parms == 'A': #'I' --> 'A'
1089	Uiso = float(Atoms.GetCellValue(r,us))
1090	sytsym = atomData[r][ss]
1091	CSI = G2spc.GetCSuinel(sytsym)
1092	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
1093	atomData[r][us] = 0.0
1094	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
1095	for i in range(6):
1096	ci = ui+i
1097	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1098	if CSI[2][i]:
1099	Atoms.SetCellStyle(r,ci,WHITE,False)
1100	else: #'A' --> 'I'
1101	Uij = atomData[r][ui:ui+6]
1102	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
1103	atomData[r][us] = Uiso
1104	Atoms.SetCellStyle(r,us,WHITE,False)
1105	for i in range(6):
1106	ci = ui+i
1107	atomData[r][ci] = 0.0
1108	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1109	atomData[r][c] = parms
1110	if 'Atoms' in data['Drawing']:
1111	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1112	FillAtomsGrid()
1113
1114	def ChangeAtomCell(event):
1115
1116	def chkUij(Uij,CSI): #needs to do something!!!
1117	return Uij
1118
1119	r,c = event.GetRow(),event.GetCol()
1120	if r >= 0 and c >= 0:
1121	ID = atomData[r][-1]
1122	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1123	ci = colLabels.index('x')
1124	XYZ = atomData[r][ci:ci+3]
1125	if None in XYZ:
1126	XYZ = [0,0,0]
1127	SScol = colLabels.index('site sym')
1128	Mulcol = colLabels.index('mult')
1129	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1130	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1131	atomData[r][SScol] = Sytsym
1132	atomData[r][Mulcol] = Mult
1133	if atomData[r][colLabels.index('I/A')] == 'A':
1134	ui = colLabels.index('U11')
1135	CSI = G2spc.GetCSuinel(Sytsym)
1136	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1137	for i in range(6):
1138	ci = i+ui
1139	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1140	if CSI[2][i]:
1141	Atoms.SetCellStyle(r,ci,WHITE,False)
1142	SetupGeneral()
1143	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1144	if atomData[r][c] == 'I':
1145	Uij = atomData[r][c+2:c+8]
1146	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1147	Atoms.SetCellStyle(r,c+1,WHITE,False)
1148	Atoms.SetCellTextColour(r,c+1,BLACK)
1149	for i in range(6):
1150	ci = i+colLabels.index('U11')
1151	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1152	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1153	atomData[r][ci] = 0.0
1154	else:
1155	value = atomData[r][c+1]
1156	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1157	atomData[r][c+1] = 0.0
1158	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1159	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1160	for i in range(6):
1161	ci = i+colLabels.index('U11')
1162	atomData[r][ci] = value*CSI[3][i]
1163	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1164	Atoms.SetCellTextColour(r,ci,BLACK)
1165	if CSI[2][i]:
1166	Atoms.SetCellStyle(r,ci,WHITE,False)
1167	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1168	value = atomData[r][c]
1169	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1170	iUij = CSI[0][c-colLabels.index('U11')]
1171	for i in range(6):
1172	if iUij == CSI[0][i]:
1173	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1174	if 'Atoms' in data['Drawing']:
1175	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1176	FindBondsDraw()
1177
1178	def AtomTypeSelect(event):
1179	r,c = event.GetRow(),event.GetCol()
1180	if Atoms.GetColLabelValue(c) == 'Type':
1181	PE = G2elemGUI.PickElement(G2frame)
1182	if PE.ShowModal() == wx.ID_OK:
1183	if PE.Elem != 'None':
1184	atomData[r][c] = PE.Elem.strip()
1185	name = atomData[r][c]
1186	if len(name) in [2,4]:
1187	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1188	else:
1189	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1190	PE.Destroy()
1191	SetupGeneral()
1192	FillAtomsGrid()
1193	value = Atoms.GetCellValue(r,c)
1194	atomData[r][c] = value
1195	ID = atomData[r][-1]
1196	if 'Atoms' in data['Drawing']:
1197	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1198	SetupGeneral()
1199	else:
1200	event.Skip()
1201
1202	def RowSelect(event):
1203	r,c = event.GetRow(),event.GetCol()
1204	if r < 0 and c < 0:
1205	if Atoms.IsSelection():
1206	Atoms.ClearSelection()
1207	elif c < 0: #only row clicks
1208	if event.ControlDown():
1209	if r in Atoms.GetSelectedRows():
1210	Atoms.DeselectRow(r)
1211	else:
1212	Atoms.SelectRow(r,True)
1213	elif event.ShiftDown():
1214	indxs = Atoms.GetSelectedRows()
1215	Atoms.ClearSelection()
1216	ibeg = 0
1217	if indxs:
1218	ibeg = indxs[-1]
1219	for row in range(ibeg,r+1):
1220	Atoms.SelectRow(row,True)
1221	else:
1222	Atoms.ClearSelection()
1223	Atoms.SelectRow(r,True)
1224
1225	def ChangeSelection(event):
1226	r,c = event.GetRow(),event.GetCol()
1227	if r < 0 and c < 0:
1228	Atoms.ClearSelection()
1229	if c < 0:
1230	if r in Atoms.GetSelectedRows():
1231	Atoms.DeselectRow(r)
1232	else:
1233	Atoms.SelectRow(r,True)
1234	if r < 0:
1235	if c in Atoms.GetSelectedCols():
1236	Atoms.DeselectCol(c)
1237	else:
1238	Atoms.SelectCol(c,True)
1239
1240	SGData = data['General']['SGData']
1241	G2frame.dataFrame.SetStatusText('')
1242	if SGData['SGPolax']:
1243	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1244	table = []
1245	rowLabels = []
1246	for i,atom in enumerate(atomData):
1247	table.append(atom)
1248	rowLabels.append(str(i))
1249	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1250	Atoms.SetTable(atomTable, True)
1251	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1252	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1253	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1254	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1255	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1256	Atoms.SetMargins(0,0)
1257	Atoms.AutoSizeColumns(False)
1258	colType = colLabels.index('Type')
1259	colSS = colLabels.index('site sym')
1260	colX = colLabels.index('x')
1261	colIA = colLabels.index('I/A')
1262	colU11 = colLabels.index('U11')
1263	colUiso = colLabels.index('Uiso')
1264	attr = wx.grid.GridCellAttr()
1265	attr.SetEditor(GridFractionEditor(Atoms))
1266	for c in range(colX,colX+3):
1267	Atoms.SetColAttr(c, attr)
1268	for i in range(colU11-1,colU11+6):
1269	Atoms.SetColSize(i,50)
1270	for row in range(Atoms.GetNumberRows()):
1271	Atoms.SetReadOnly(row,colType,True)
1272	Atoms.SetReadOnly(row,colSS,True) #site sym
1273	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1274	if Atoms.GetCellValue(row,colIA) == 'A':
1275	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1276	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1277	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1278	for i in range(6):
1279	ci = colU11+i
1280	Atoms.SetCellTextColour(row,ci,BLACK)
1281	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1282	if CSI[2][i]:
1283	Atoms.SetCellStyle(row,ci,WHITE,False)
1284	else:
1285	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1286	Atoms.SetCellTextColour(row,colUiso,BLACK)
1287	for i in range(6):
1288	ci = colU11+i
1289	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1290	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1291
1292	def OnAtomAdd(event):
1293	AtomAdd(0,0,0)
1294	FillAtomsGrid()
1295	event.StopPropagation()
1296
1297	def OnAtomViewAdd(event):
1298	try:
1299	drawData = data['Drawing']
1300	x,y,z = drawData['viewPoint'][0]
1301	AtomAdd(x,y,z)
1302	except:
1303	AtomAdd(0,0,0)
1304	FillAtomsGrid()
1305	event.StopPropagation()
1306
1307	def AtomAdd(x,y,z,El='H'):
1308	atomData = data['Atoms']
1309	generalData = data['General']
1310	Ncol = Atoms.GetNumberCols()
1311	atId = ran.randint(0,sys.maxint)
1312	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1313	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1314	if generalData['Type'] == 'macromolecular':
1315	atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1316	elif generalData['Type'] == 'nuclear':
1317	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1318	elif generalData['Type'] == 'magnetic':
1319	atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1320	SetupGeneral()
1321	if 'Atoms' in data['Drawing']:
1322	DrawAtomAdd(data['Drawing'],atomData[-1])
1323	G2plt.PlotStructure(G2frame,data)
1324
1325	def OnAtomInsert(event):
1326	AtomInsert(0,0,0)
1327	FillAtomsGrid()
1328	event.StopPropagation()
1329
1330	def OnAtomViewInsert(event):
1331	if 'Drawing' in data:
1332	drawData = data['Drawing']
1333	x,y,z = drawData['viewPoint'][0]
1334	AtomAdd(x,y,z)
1335	FillAtomsGrid()
1336	event.StopPropagation()
1337
1338	def AtomInsert(x,y,z):
1339	indx = Atoms.GetSelectedRows()
1340	if indx:
1341	indx = indx[0]
1342	atomData = data['Atoms']
1343	generalData = data['General']
1344	Ncol = Atoms.GetNumberCols()
1345	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1346	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1347	atId = ran.randint(0,sys.maxint)
1348	if generalData['Type'] == 'macromolecular':
1349	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1350	elif generalData['Type'] == 'nuclear':
1351	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1352	elif generalData['Type'] == 'magnetic':
1353	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])
1354	SetupGeneral()
1355
1356	def AtomDelete(event):
1357	indx = Atoms.GetSelectedRows()
1358	IDs = []
1359	if indx:
1360	atomData = data['Atoms']
1361	indx.reverse()
1362	for ind in indx:
1363	atom = atomData[ind]
1364	IDs.append(atom[-1])
1365	del atomData[ind]
1366	if 'Atoms' in data['Drawing']:
1367	DrawAtomsDeleteByIDs(IDs)
1368	wx.CallAfter(FillAtomsGrid)
1369	G2plt.PlotStructure(G2frame,data)
1370	SetupGeneral()
1371	event.StopPropagation()
1372
1373	def AtomRefine(event):
1374	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1375	c = colLabels.index('refine')
1376	indx = Atoms.GetSelectedRows()
1377	if indx:
1378	atomData = data['Atoms']
1379	generalData = data['General']
1380	Type = generalData['Type']
1381	if Type in ['nuclear','macromolecular']:
1382	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1383	elif Type == 'magnetic':
1384	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1385	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1386	if dlg.ShowModal() == wx.ID_OK:
1387	sel = dlg.GetSelections()
1388	parms = ''
1389	for x in sel:
1390	parms += choice[x][0]
1391	for r in indx:
1392	atomData[r][c] = parms
1393	Atoms.ForceRefresh()
1394	dlg.Destroy()
1395
1396	def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)?
1397	indx = Atoms.GetSelectedRows()
1398	if indx:
1399	atomData = data['Atoms']
1400	generalData = data['General']
1401	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1402	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1403	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1404	if dlg.ShowModal() == wx.ID_OK:
1405	sel = dlg.GetSelection()
1406	parm = choices[sel]
1407	cid = colLabels.index(parm)
1408	dlg.Destroy()
1409	if parm in ['Type']:
1410	dlg = G2elemGUI.PickElement(G2frame)
1411	if dlg.ShowModal() == wx.ID_OK:
1412	if dlg.Elem not in ['None']:
1413	El = dlg.Elem.strip()
1414	for r in indx:
1415	atomData[r][cid] = El
1416	if len(El) in [2,4]:
1417	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1418	else:
1419	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1420	SetupGeneral()
1421	if 'Atoms' in data['Drawing']:
1422	for r in indx:
1423	ID = atomData[r][-1]
1424	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1425	FillAtomsGrid()
1426	dlg.Destroy()
1427	elif parm in ['Name',]:
1428	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1429	wx.YES_NO \| wx.ICON_QUESTION)
1430	try:
1431	result = dlg.ShowModal()
1432	if result == wx.ID_YES:
1433	for r in indx:
1434	El = atomData[r][cid+1]
1435	if len(El) in [2,4]:
1436	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1437	else:
1438	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1439	FillAtomsGrid()
1440	finally:
1441	dlg.Destroy()
1442
1443	elif parm in ['I/A']:
1444	choices = ['Isotropic','Anisotropic']
1445	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1446	if dlg.ShowModal() == wx.ID_OK:
1447	sel = dlg.GetSelection()
1448	parm = choices[sel][0]
1449	for r in indx:
1450	atomData[r][cid] = parm
1451	FillAtomsGrid()
1452	dlg.Destroy()
1453	elif parm in ['frac','Uiso']:
1454	limits = [0.,1.]
1455	val = 1.0
1456	if parm in ['Uiso']:
1457	limits = [0.,0.25]
1458	val = 0.01
1459	dlg = SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1460	if dlg.ShowModal() == wx.ID_OK:
1461	parm = dlg.GetValue()
1462	for r in indx:
1463	atomData[r][cid] = parm
1464	SetupGeneral()
1465	FillAtomsGrid()
1466	dlg.Destroy()
1467	elif parm in ['x','y','z']:
1468	limits = [-1.,1.]
1469	val = 0.
1470	dlg = SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1471	if dlg.ShowModal() == wx.ID_OK:
1472	parm = dlg.GetValue()
1473	for r in indx:
1474	atomData[r][cid] += parm
1475	SetupGeneral()
1476	FillAtomsGrid()
1477	dlg.Destroy()
1478
1479	def AtomTransform(event):
1480	indx = Atoms.GetSelectedRows()
1481	if indx:
1482	generalData = data['General']
1483	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1484	cx = colLabels.index('x')
1485	cuia = colLabels.index('I/A')
1486	cuij = colLabels.index('U11')
1487	css = colLabels.index('site sym')
1488	atomData = data['Atoms']
1489	generalData = data['General']
1490	SGData = generalData['SGData']
1491	dlg = SymOpDialog(G2frame,SGData,True,True)
1492	try:
1493	if dlg.ShowModal() == wx.ID_OK:
1494	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1495	Cell = np.array(Cell)
1496	cent = SGData['SGCen'][Cent]
1497	M,T = SGData['SGOps'][Opr]
1498	for ind in indx:
1499	XYZ = np.array(atomData[ind][cx:cx+3])
1500	XYZ = np.inner(M,XYZ)+T
1501	if Inv:
1502	XYZ = -XYZ
1503	XYZ = XYZ+cent+Cell
1504	if Force:
1505	XYZ = G2spc.MoveToUnitCell(XYZ)
1506	if New:
1507	atom = copy.copy(atomData[ind])
1508	else:
1509	atom = atomData[ind]
1510	atom[cx:cx+3] = XYZ
1511	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1512	if atom[cuia] == 'A':
1513	Uij = atom[cuij:cuij+6]
1514	U = G2spc.Uij2U(Uij)
1515	U = np.inner(np.inner(M,U),M)
1516	Uij = G2spc.U2Uij(U)
1517	atom[cuij:cuij+6] = Uij
1518	if New:
1519	atomData.append(atom)
1520	finally:
1521	dlg.Destroy()
1522	Atoms.ClearSelection()
1523	if New:
1524	FillAtomsGrid()
1525	else:
1526	Atoms.ForceRefresh()
1527
1528	def OnDistAngle(event):
1529	indx = Atoms.GetSelectedRows()
1530	Oxyz = []
1531	xyz = []
1532	DisAglData = {}
1533	DisAglCtls = {}
1534	if indx:
1535	generalData = data['General']
1536	DisAglData['OrigIndx'] = indx
1537	if 'DisAglCtls' in generalData:
1538	DisAglCtls = generalData['DisAglCtls']
1539	dlg = DisAglDialog(G2frame,DisAglCtls,generalData)
1540	if dlg.ShowModal() == wx.ID_OK:
1541	DisAglCtls = dlg.GetData()
1542	dlg.Destroy()
1543	generalData['DisAglCtls'] = DisAglCtls
1544	atomData = data['Atoms']
1545	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1546	cx = colLabels.index('x')
1547	cn = colLabels.index('Name')
1548	for i,atom in enumerate(atomData):
1549	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1550	if i in indx:
1551	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1552	DisAglData['OrigAtoms'] = Oxyz
1553	DisAglData['TargAtoms'] = xyz
1554	generalData = data['General']
1555	DisAglData['SGData'] = generalData['SGData']
1556	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1557	if 'pId' in data:
1558	DisAglData['pId'] = data['pId']
1559	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1560	G2str.DistAngle(DisAglCtls,DisAglData)
1561
1562	################################################################################
1563	#Structure drawing GUI stuff
1564	################################################################################
1565
1566	def SetupDrawingData():
1567	generalData = data['General']
1568	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1569	atomData = data['Atoms']
1570	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1571	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1572	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1573	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1574	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1575	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1576	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1577	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':False,
1578	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1579	'bondList':{},'viewDir':[1,0,0]}
1580	V0 = np.array([0,0,1])
1581	V = np.inner(Amat,V0)
1582	V /= np.sqrt(np.sum(V**2))
1583	A = np.arccos(np.sum(V*V0))
1584	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1585	try:
1586	drawingData = data['Drawing']
1587	except KeyError:
1588	data['Drawing'] = {}
1589	drawingData = data['Drawing']
1590	if not drawingData: #fill with defaults if empty
1591	drawingData.update(defaultDrawing)
1592	if 'Zstep' not in drawingData:
1593	drawingData['Zstep'] = 0.5
1594	if 'contourLevel' not in drawingData:
1595	drawingData['contourLevel'] = 1.
1596	if 'viewDir' not in drawingData:
1597	drawingData['viewDir'] = [0,0,1]
1598	if 'Quaternion' not in drawingData:
1599	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1600	cx,ct,cs,ci = [0,0,0,0]
1601	if generalData['Type'] == 'nuclear':
1602	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1603	elif generalData['Type'] == 'macromolecular':
1604	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1605	elif generalData['Type'] == 'magnetic':
1606	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1607	# elif generalData['Type'] == 'modulated':
1608	# ????? for future
1609	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1610	if not drawingData.get('Atoms'):
1611	for atom in atomData:
1612	DrawAtomAdd(drawingData,atom)
1613	data['Drawing'] = drawingData
1614
1615	def MakeDrawAtom(atom,oldatom=None):
1616	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1617	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1618	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1619	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1620	generalData = data['General']
1621	SGData = generalData['SGData']
1622	if generalData['Type'] == 'nuclear':
1623	if oldatom:
1624	opr = oldatom[5]
1625	if atom[9] == 'A':
1626	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1627	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1628	else:
1629	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1630	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0]
1631	else:
1632	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1633	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1634	ct,cs = [1,8] #type & color
1635	elif generalData['Type'] == 'macromolecular':
1636	try:
1637	oneLetter = AA3letter.index(atom[1])
1638	except ValueError:
1639	oneLetter = -1
1640	atomInfo = [[atom[1].strip()+atom[0],]+
1641	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1642	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1643	ct,cs = [4,11] #type & color
1644	elif generalData['Type'] == 'magnetic':
1645	if oldatom:
1646	atomInfo = [atom[:2]+oldatom[3:]][0]
1647	else:
1648	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1649	ct,cs = [1,8] #type & color
1650	# elif generalData['Type'] == 'modulated':
1651	# ????? for future
1652	atNum = generalData['AtomTypes'].index(atom[ct])
1653	atomInfo[cs] = list(generalData['Color'][atNum])
1654	return atomInfo
1655
1656	def DrawAtomAdd(drawingData,atom):
1657	drawingData['Atoms'].append(MakeDrawAtom(atom))
1658
1659	def DrawAtomsReplaceByID(drawingData,atom,ID):
1660	IDs = [ID,]
1661	atomData = drawingData['Atoms']
1662	indx = FindAtomIndexByIDs(atomData,IDs)
1663	for ind in indx:
1664	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1665
1666	def OnRestraint(event):
1667	indx = drawAtoms.GetSelectedRows()
1668	restData = G2frame.PatternTree.GetItemPyData(
1669	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1670	drawingData = data['Drawing']
1671	generalData = data['General']
1672	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1673	cx,ct,cs,ci = drawingData['atomPtrs']
1674	atomData = drawingData['Atoms']
1675	atNames = []
1676	atXYZ = []
1677	atSymOp = []
1678	atIndx = []
1679	for item in indx:
1680	atNames.append(atomData[item][ct-1])
1681	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1682	atSymOp.append(atomData[item][cs-1])
1683	atIndx.append(atomData[item][ci])
1684	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1685	try:
1686	bondData = restData[PhaseName]['Bond']
1687	except KeyError:
1688	bondData = {'wtFactor':1.0,'Bonds':[]}
1689	restData[PhaseName] = {}
1690	restData[PhaseName]['Bond'] = bondData
1691	dist = G2mth.getRestDist(atXYZ,Amat)
1692	bondData['Bonds'].append([atNames,atSymOp,atIndx,dist,1.54,0.01])
1693	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1694	try:
1695	angleData = restData[PhaseName]['Angle']
1696	except KeyError:
1697	angleData = {'wtFactor':1.0,'Angles':[]}
1698	restData[PhaseName] = {}
1699	restData[PhaseName]['Angle'] = angleData
1700	angle = G2mth.getRestAngle(atXYZ,Amat)
1701	angleData['Angles'].append([atNames,atSymOp,atIndx,angle,109.5,1.0])
1702	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1703	try:
1704	planeData = restData[PhaseName]['Plane']
1705	except KeyError:
1706	planeData = {'wtFactor':1.0,'Planes':[]}
1707	restData[PhaseName] = {}
1708	restData[PhaseName]['Plane'] = planeData
1709	plane = G2mth.getRestPlane(atXYZ,Amat)
1710	planeData['Planes'].append([atNames,atSymOp,atIndx,plane,0.0,0.01])
1711	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1712	try:
1713	chiralData = restData[PhaseName]['Chiral']
1714	except KeyError:
1715	chiralData = {'wtFactor':1.0,'Volumes':[]}
1716	restData[PhaseName] = {}
1717	restData[PhaseName]['Chiral'] = chiralData
1718	volume = G2mth.getRestChiral(atXYZ,Amat)
1719	chiralData['Volumes'].append([atNames,atSymOp,atIndx,volume,2.5,0.1])
1720	else:
1721	print '**** ERROR wrong number of atoms selected for this restraint'
1722	return
1723	G2frame.PatternTree.SetItemPyData(
1724	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1725
1726	################################################################################
1727	##### Atom draw routines
1728	################################################################################
1729
1730	def UpdateDrawAtoms():
1731	G2frame.dataFrame.SetStatusText('')
1732	generalData = data['General']
1733	SetupDrawingData()
1734	drawingData = data['Drawing']
1735	cx,ct,cs,ci = drawingData['atomPtrs']
1736	atomData = drawingData['Atoms']
1737	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1738	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1739	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1740	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1741	labelChoice = [' ','type','name','number']
1742	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1743	if generalData['Type'] == 'macromolecular':
1744	colLabels = ['Residue','1-letter','Chain'] + colLabels
1745	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1746	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1747	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1748	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1749	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1750	# elif generalData['Type'] == 'modulated':
1751	# Types += []
1752	# colLabels += []
1753
1754	def RefreshAtomGrid(event):
1755
1756	def SetChoice(name,c,n=0):
1757	choice = []
1758	for r in range(len(atomData)):
1759	if n:
1760	srchStr = str(atomData[r][c][:n])
1761	else:
1762	srchStr = str(atomData[r][c])
1763	if srchStr not in choice:
1764	if n:
1765	choice.append(str(atomData[r][c][:n]))
1766	else:
1767	choice.append(str(atomData[r][c]))
1768	choice.sort()
1769
1770	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1771	if dlg.ShowModal() == wx.ID_OK:
1772	sel = dlg.GetSelections()
1773	parms = []
1774	for x in sel:
1775	parms.append(choice[x])
1776	noSkip = False
1777	drawAtoms.ClearSelection()
1778	drawingData['selectedAtoms'] = []
1779	for row in range(len(atomData)):
1780	test = atomData[row][c]
1781	if n:
1782	test = test[:n]
1783	if test in parms:
1784	drawAtoms.SelectRow(row,True)
1785	drawingData['selectedAtoms'].append(row)
1786	G2plt.PlotStructure(G2frame,data)
1787	dlg.Destroy()
1788
1789	r,c = event.GetRow(),event.GetCol()
1790	if r < 0 and c < 0:
1791	for row in range(drawAtoms.GetNumberRows()):
1792	drawingData['selectedAtoms'].append(row)
1793	drawAtoms.SelectRow(row,True)
1794	elif r < 0: #dclick on col label
1795	sel = -1
1796	Parms = False
1797	noSkip = True
1798	if drawAtoms.GetColLabelValue(c) == 'Style':
1799	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1800	if dlg.ShowModal() == wx.ID_OK:
1801	sel = dlg.GetSelection()
1802	parms = styleChoice[sel]
1803	for r in range(len(atomData)):
1804	atomData[r][c] = parms
1805	drawAtoms.SetCellValue(r,c,parms)
1806	FindBondsDraw()
1807	G2plt.PlotStructure(G2frame,data)
1808	dlg.Destroy()
1809	elif drawAtoms.GetColLabelValue(c) == 'Label':
1810	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1811	if dlg.ShowModal() == wx.ID_OK:
1812	sel = dlg.GetSelection()
1813	parms = labelChoice[sel]
1814	for r in range(len(atomData)):
1815	atomData[r][c] = parms
1816	drawAtoms.SetCellValue(r,c,parms)
1817	dlg.Destroy()
1818	elif drawAtoms.GetColLabelValue(c) == 'Color':
1819	dlg = wx.ColourDialog(G2frame)
1820	if dlg.ShowModal() == wx.ID_OK:
1821	color = dlg.GetColourData().GetColour()
1822	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1823	attr.SetReadOnly(True)
1824	attr.SetBackgroundColour(color)
1825	for r in range(len(atomData)):
1826	atomData[r][c] = color
1827	drawingData['Atoms'][r][c] = color
1828	drawAtoms.SetAttr(r,c,attr)
1829	UpdateDrawAtoms()
1830	dlg.Destroy()
1831	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1832	SetChoice('Residue',c,3)
1833	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1834	SetChoice('1-letter',c,1)
1835	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1836	SetChoice('Chain',c)
1837	elif drawAtoms.GetColLabelValue(c) == 'Name':
1838	SetChoice('Name',c)
1839	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1840	SetChoice('Name',c)
1841	elif drawAtoms.GetColLabelValue(c) == 'Type':
1842	SetChoice('Type',c)
1843	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1844	drawAtoms.ClearSelection()
1845	else:
1846	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1847	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1848	FindBondsDraw()
1849	elif drawAtoms.GetColLabelValue(c) == 'Color':
1850	dlg = wx.ColourDialog(G2frame)
1851	if dlg.ShowModal() == wx.ID_OK:
1852	color = dlg.GetColourData().GetColour()
1853	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1854	attr.SetReadOnly(True)
1855	attr.SetBackgroundColour(color)
1856	atomData[r][c] = color
1857	drawingData['Atoms'][r][c] = color
1858	drawAtoms.SetAttr(i,cs+2,attr)
1859	dlg.Destroy()
1860	UpdateDrawAtoms()
1861	G2plt.PlotStructure(G2frame,data)
1862
1863	def RowSelect(event):
1864	r,c = event.GetRow(),event.GetCol()
1865	if r < 0 and c < 0:
1866	if drawAtoms.IsSelection():
1867	drawAtoms.ClearSelection()
1868	elif c < 0: #only row clicks
1869	if event.ControlDown():
1870	if r in drawAtoms.GetSelectedRows():
1871	drawAtoms.DeselectRow(r)
1872	else:
1873	drawAtoms.SelectRow(r,True)
1874	elif event.ShiftDown():
1875	indxs = drawAtoms.GetSelectedRows()
1876	drawAtoms.ClearSelection()
1877	ibeg = 0
1878	if indxs:
1879	ibeg = indxs[-1]
1880	for row in range(ibeg,r+1):
1881	drawAtoms.SelectRow(row,True)
1882	else:
1883	drawAtoms.ClearSelection()
1884	drawAtoms.SelectRow(r,True)
1885	drawingData['selectedAtoms'] = []
1886	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1887	G2plt.PlotStructure(G2frame,data)
1888
1889	table = []
1890	rowLabels = []
1891	for i,atom in enumerate(drawingData['Atoms']):
1892	table.append(atom[:colLabels.index('I/A')+1])
1893	rowLabels.append(str(i))
1894
1895	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1896	drawAtoms.SetTable(atomTable, True)
1897	drawAtoms.SetMargins(0,0)
1898	drawAtoms.AutoSizeColumns(True)
1899	drawAtoms.SetColSize(colLabels.index('Style'),80)
1900	drawAtoms.SetColSize(colLabels.index('Color'),50)
1901	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1902	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1903	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1904	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1905	for i,atom in enumerate(drawingData['Atoms']):
1906	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1907	attr.SetReadOnly(True)
1908	attr.SetBackgroundColour(atom[cs+2])
1909	drawAtoms.SetAttr(i,cs+2,attr)
1910	drawAtoms.SetCellValue(i,cs+2,'')
1911	indx = drawingData['selectedAtoms']
1912	if indx:
1913	for r in range(len(atomData)):
1914	if r in indx:
1915	drawAtoms.SelectRow(r)
1916	for c in range(len(colLabels)):
1917	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1918	attr.SetReadOnly(True)
1919	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1920	if colLabels[c] not in ['Style','Label','Color']:
1921	drawAtoms.SetColAttr(c,attr)
1922	G2frame.dataFrame.setSizePosLeft([600,300])
1923
1924	FindBondsDraw()
1925	drawAtoms.ClearSelection()
1926	G2plt.PlotStructure(G2frame,data)
1927
1928	def DrawAtomStyle(event):
1929	indx = drawAtoms.GetSelectedRows()
1930	if indx:
1931	generalData = data['General']
1932	atomData = data['Drawing']['Atoms']
1933	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1934	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1935	if generalData['Type'] == 'macromolecular':
1936	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1937	'backbone','ribbons','schematic']
1938	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1939	if dlg.ShowModal() == wx.ID_OK:
1940	sel = dlg.GetSelection()
1941	parms = styleChoice[sel]
1942	for r in indx:
1943	atomData[r][cs] = parms
1944	drawAtoms.SetCellValue(r,cs,parms)
1945	dlg.Destroy()
1946	FindBondsDraw()
1947	drawAtoms.ClearSelection()
1948	G2plt.PlotStructure(G2frame,data)
1949
1950	def DrawAtomLabel(event):
1951	indx = drawAtoms.GetSelectedRows()
1952	if indx:
1953	generalData = data['General']
1954	atomData = data['Drawing']['Atoms']
1955	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1956	styleChoice = [' ','type','name','number']
1957	if generalData['Type'] == 'macromolecular':
1958	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1959	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1960	if dlg.ShowModal() == wx.ID_OK:
1961	sel = dlg.GetSelection()
1962	parms = styleChoice[sel]
1963	for r in indx:
1964	atomData[r][cs+1] = parms
1965	drawAtoms.SetCellValue(r,cs+1,parms)
1966	dlg.Destroy()
1967	drawAtoms.ClearSelection()
1968	G2plt.PlotStructure(G2frame,data)
1969
1970	def DrawAtomColor(event):
1971
1972	indx = drawAtoms.GetSelectedRows()
1973	if indx:
1974	if len(indx) > 1:
1975	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1976	else:
1977	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1978	generalData = data['General']
1979	atomData = data['Drawing']['Atoms']
1980	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1981	atmColors = []
1982	atmTypes = []
1983	for r in indx:
1984	if atomData[r][cs+2] not in atmColors:
1985	atmColors.append(atomData[r][cs+2])
1986	atmTypes.append(atomData[r][ct])
1987	if len(atmColors) > 16:
1988	break
1989	colors = wx.ColourData()
1990	colors.SetChooseFull(True)
1991	dlg = wx.ColourDialog(G2frame)
1992	if dlg.ShowModal() == wx.ID_OK:
1993	for i in range(len(atmColors)):
1994	atmColors[i] = dlg.GetColourData().GetColour()
1995	colorDict = dict(zip(atmTypes,atmColors))
1996	for r in indx:
1997	color = colorDict[atomData[r][ct]]
1998	atomData[r][cs+2] = color
1999	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2000	attr.SetBackgroundColour(color)
2001	drawAtoms.SetAttr(r,cs+2,attr)
2002	data['Drawing']['Atoms'][r][cs+2] = color
2003	drawAtoms.ClearSelection()
2004	dlg.Destroy()
2005	G2frame.dataFrame.SetStatusText('')
2006	G2plt.PlotStructure(G2frame,data)
2007
2008	def ResetAtomColors(event):
2009	generalData = data['General']
2010	atomData = data['Drawing']['Atoms']
2011	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2012	for atom in atomData:
2013	atNum = generalData['AtomTypes'].index(atom[ct])
2014	atom[cs+2] = list(generalData['Color'][atNum])
2015	UpdateDrawAtoms()
2016	drawAtoms.ClearSelection()
2017	G2plt.PlotStructure(G2frame,data)
2018
2019	def SetViewPoint(event):
2020	indx = drawAtoms.GetSelectedRows()
2021	if indx:
2022	atomData = data['Drawing']['Atoms']
2023	cx = data['Drawing']['atomPtrs'][0]
2024	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2025	drawAtoms.ClearSelection() #do I really want to do this?
2026	G2plt.PlotStructure(G2frame,data)
2027
2028	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2029	cx = data['Drawing']['atomPtrs'][0]
2030	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2031	return False
2032	else:
2033	return True
2034
2035	def AddSymEquiv(event):
2036	indx = drawAtoms.GetSelectedRows()
2037	indx.sort()
2038	if indx:
2039	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2040	cx = colLabels.index('x')
2041	cuia = colLabels.index('I/A')
2042	cuij = cuia+2
2043	atomData = data['Drawing']['Atoms']
2044	generalData = data['General']
2045	SGData = generalData['SGData']
2046	dlg = SymOpDialog(G2frame,SGData,False,True)
2047	try:
2048	if dlg.ShowModal() == wx.ID_OK:
2049	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2050	Cell = np.array(Cell)
2051	cent = SGData['SGCen'][Cent]
2052	M,T = SGData['SGOps'][Opr]
2053	for ind in indx:
2054	XYZ = np.array(atomData[ind][cx:cx+3])
2055	XYZ = np.inner(M,XYZ)+T
2056	if Inv:
2057	XYZ = -XYZ
2058	XYZ = XYZ+cent+Cell
2059	if Force:
2060	XYZ = G2spc.MoveToUnitCell(XYZ)
2061	if noDuplicate(XYZ,atomData):
2062	atom = copy.copy(atomData[ind])
2063	atom[cx:cx+3] = XYZ
2064	atomOp = atom[cx+3]
2065	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2066	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2067	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2068	if atom[cuia] == 'A':
2069	Uij = atom[cuij:cuij+6]
2070	U = G2spc.Uij2U(Uij)
2071	U = np.inner(np.inner(M,U),M)
2072	Uij = G2spc.U2Uij(U)
2073	atom[cuij:cuij+6] = Uij
2074	atomData.append(atom)
2075	finally:
2076	dlg.Destroy()
2077	UpdateDrawAtoms()
2078	drawAtoms.ClearSelection()
2079	G2plt.PlotStructure(G2frame,data)
2080
2081	def TransformSymEquiv(event):
2082	indx = drawAtoms.GetSelectedRows()
2083	indx.sort()
2084	if indx:
2085	atomData = data['Drawing']['Atoms']
2086	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2087	cx = colLabels.index('x')
2088	cuia = colLabels.index('I/A')
2089	cuij = cuia+2
2090	atomData = data['Drawing']['Atoms']
2091	generalData = data['General']
2092	SGData = generalData['SGData']
2093	dlg = SymOpDialog(G2frame,SGData,False,True)
2094	try:
2095	if dlg.ShowModal() == wx.ID_OK:
2096	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2097	Cell = np.array(Cell)
2098	cent = SGData['SGCen'][Cent]
2099	M,T = SGData['SGOps'][Opr]
2100	for ind in indx:
2101	XYZ = np.array(atomData[ind][cx:cx+3])
2102	XYZ = np.inner(M,XYZ)+T
2103	if Inv:
2104	XYZ = -XYZ
2105	XYZ = XYZ+cent+Cell
2106	if Force:
2107	XYZ = G2spc.MoveToUnitCell(XYZ)
2108	atom = atomData[ind]
2109	atom[cx:cx+3] = XYZ
2110	atomOp = atom[cx+3]
2111	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2112	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2113	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2114	if atom[cuia] == 'A':
2115	Uij = atom[cuij:cuij+6]
2116	U = G2spc.Uij2U(Uij)
2117	U = np.inner(np.inner(M,U),M)
2118	Uij = G2spc.U2Uij(U)
2119	atom[cuij:cuij+6] = Uij
2120	data['Drawing']['Atoms'] = atomData
2121	finally:
2122	dlg.Destroy()
2123	UpdateDrawAtoms()
2124	drawAtoms.ClearSelection()
2125	G2plt.PlotStructure(G2frame,data)
2126
2127	def FillCoordSphere(event):
2128	generalData = data['General']
2129	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2130	radii = generalData['BondRadii']
2131	atomTypes = generalData['AtomTypes']
2132	try:
2133	indH = atomTypes.index('H')
2134	radii[indH] = 0.5
2135	except:
2136	pass
2137	indx = drawAtoms.GetSelectedRows()
2138	if indx:
2139	indx.sort()
2140	atomData = data['Drawing']['Atoms']
2141	numAtoms = len(atomData)
2142	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2143	generalData = data['General']
2144	SGData = generalData['SGData']
2145	cellArray = G2lat.CellBlock(1)
2146	wx.BeginBusyCursor()
2147	try:
2148	for ind in indx:
2149	atomA = atomData[ind]
2150	xyzA = np.array(atomA[cx:cx+3])
2151	indA = atomTypes.index(atomA[ct])
2152	for atomB in atomData[:numAtoms]:
2153	indB = atomTypes.index(atomB[ct])
2154	sumR = radii[indA]+radii[indB]
2155	xyzB = np.array(atomB[cx:cx+3])
2156	for xyz in cellArray+xyzB:
2157	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2158	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2159	if noDuplicate(xyz,atomData):
2160	oprB = atomB[cx+3]
2161	C = xyz-xyzB
2162	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2163	newAtom = atomB[:]
2164	newAtom[cx:cx+3] = xyz
2165	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2166	atomData.append(newAtom)
2167	finally:
2168	wx.EndBusyCursor()
2169	data['Drawing']['Atoms'] = atomData
2170	UpdateDrawAtoms()
2171	drawAtoms.ClearSelection()
2172	G2plt.PlotStructure(G2frame,data)
2173
2174	def FillUnitCell(event):
2175	indx = drawAtoms.GetSelectedRows()
2176	indx.sort()
2177	if indx:
2178	atomData = data['Drawing']['Atoms']
2179	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2180	cx = colLabels.index('x')
2181	cuia = colLabels.index('I/A')
2182	cuij = cuia+2
2183	generalData = data['General']
2184	SGData = generalData['SGData']
2185	wx.BeginBusyCursor()
2186	try:
2187	for ind in indx:
2188	atom = atomData[ind]
2189	XYZ = np.array(atom[cx:cx+3])
2190	if atom[cuia] == 'A':
2191	Uij = atom[cuij:cuij+6]
2192	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2193	for item in result:
2194	atom = copy.copy(atomData[ind])
2195	atom[cx:cx+3] = item[0]
2196	atom[cx+3] = str(item[2])+'+' \
2197	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2198	atom[cuij:cuij+6] = item[1]
2199	Opp = G2spc.Opposite(item[0])
2200	for xyz in Opp:
2201	if noDuplicate(xyz,atomData):
2202	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2203	cell = '1'+'+'+ \
2204	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2205	atom[cx:cx+3] = xyz
2206	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2207	atomData.append(atom[:])
2208	else:
2209	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2210	for item in result:
2211	atom = copy.copy(atomData[ind])
2212	atom[cx:cx+3] = item[0]
2213	atom[cx+3] = str(item[1])+'+' \
2214	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2215	Opp = G2spc.Opposite(item[0])
2216	for xyz in Opp:
2217	if noDuplicate(xyz,atomData):
2218	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2219	cell = '1'+'+'+ \
2220	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2221	atom[cx:cx+3] = xyz
2222	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2223	atomData.append(atom[:])
2224	data['Drawing']['Atoms'] = atomData
2225	finally:
2226	wx.EndBusyCursor()
2227	UpdateDrawAtoms()
2228	drawAtoms.ClearSelection()
2229	G2plt.PlotStructure(G2frame,data)
2230
2231	def FindBondsToo(): #works but slow for large structures - keep as reference
2232	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2233	atomData = data['Drawing']['Atoms']
2234	generalData = data['General']
2235	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2236	radii = generalData['BondRadii']
2237	atomTypes = generalData['AtomTypes']
2238	try:
2239	indH = atomTypes.index('H')
2240	radii[indH] = 0.5
2241	except:
2242	pass
2243	for atom in atomData:
2244	atom[-1] = []
2245	Atoms = []
2246	for i,atom in enumerate(atomData):
2247	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2248	for atomA in Atoms:
2249	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2250	for atomB in Atoms:
2251	Dx = atomB[1]-atomA[1]
2252	DX = np.inner(Amat,Dx)
2253	dist = np.sqrt(np.sum(DX**2))
2254	sumR = atomA[3]+atomB[3]
2255	if 0.5 < dist <= 0.85*sumR:
2256	i = atomA[0]
2257	if atomA[2] == 'polyhedra':
2258	atomData[i][-1].append(DX)
2259	elif atomB[1] != 'polyhedra':
2260	j = atomB[0]
2261	atomData[i][-1].append(Dx*atomA[3]/sumR)
2262	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2263
2264	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2265	import numpy.ma as ma
2266	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2267	hydro = data['Drawing']['showHydrogen']
2268	atomData = data['Drawing']['Atoms']
2269	generalData = data['General']
2270	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2271	radii = generalData['BondRadii']
2272	atomTypes = generalData['AtomTypes']
2273	try:
2274	indH = atomTypes.index('H')
2275	radii[indH] = 0.5
2276	except:
2277	pass
2278	for atom in atomData:
2279	atom[-2] = [] #clear out old bonds/polyhedra
2280	atom[-1] = []
2281	Indx = range(len(atomData))
2282	Atoms = []
2283	Styles = []
2284	Radii = []
2285	for atom in atomData:
2286	Atoms.append(np.array(atom[cx:cx+3]))
2287	Styles.append(atom[cs])
2288	try:
2289	if not hydro and atom[ct] == 'H':
2290	Radii.append(0.0)
2291	else:
2292	Radii.append(radii[atomTypes.index(atom[ct])])
2293	except ValueError: #changed atom type!
2294	Radii.append(0.20)
2295	Atoms = np.array(Atoms)
2296	Radii = np.array(Radii)
2297	IASR = zip(Indx,Atoms,Styles,Radii)
2298	for atomA in IASR:
2299	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2300	Dx = Atoms-atomA[1]
2301	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
2302	sumR = atomA[3]+Radii
2303	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2304	i = atomA[0]
2305	for j in IndB[0]:
2306	if Styles[i] == 'polyhedra':
2307	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2308	elif Styles[j] != 'polyhedra' and j > i:
2309	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2310	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2311	if Styles[i] == 'polyhedra':
2312	Bonds = atomData[i][-2]
2313	Faces = []
2314	if len(Bonds) > 2:
2315	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2316	for face in FaceGen:
2317	vol = nl.det(face)
2318	if abs(vol) > 1. or len(Bonds) == 3:
2319	if vol < 0.:
2320	face = [face[0],face[2],face[1]]
2321	face = np.array(face)
2322	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2323	norm = np.cross(face[1]-face[0],face[2]-face[0])
2324	norm /= np.sqrt(np.sum(norm**2))
2325	Faces.append([face,norm])
2326	atomData[i][-1] = Faces
2327
2328	def DrawAtomsDelete(event):
2329	indx = drawAtoms.GetSelectedRows()
2330	indx.sort()
2331	if indx:
2332	atomData = data['Drawing']['Atoms']
2333	indx.reverse()
2334	for ind in indx:
2335	del atomData[ind]
2336	UpdateDrawAtoms()
2337	drawAtoms.ClearSelection()
2338	G2plt.PlotStructure(G2frame,data)
2339	event.StopPropagation()
2340
2341	def OnReloadDrawAtoms(event):
2342	data['Drawing']['Atoms'] = []
2343	UpdateDrawAtoms()
2344	drawAtoms.ClearSelection()
2345	G2plt.PlotStructure(G2frame,data)
2346	event.StopPropagation()
2347
2348	def FindAtomIndexByIDs(atomData,IDs,Draw=True):
2349	indx = []
2350	for i,atom in enumerate(atomData):
2351	if Draw and atom[-3] in IDs:
2352	indx.append(i)
2353	elif atom[-1] in IDs:
2354	indx.append(i)
2355	return indx
2356
2357	def DrawAtomsDeleteByIDs(IDs):
2358	atomData = data['Drawing']['Atoms']
2359	indx = FindAtomIndexByIDs(atomData,IDs)
2360	indx.reverse()
2361	for ind in indx:
2362	del atomData[ind]
2363
2364	def ChangeDrawAtomsByIDs(colName,IDs,value):
2365	atomData = data['Drawing']['Atoms']
2366	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2367	if colName == 'Name':
2368	col = ct-1
2369	elif colName == 'Type':
2370	col = ct
2371	elif colName == 'I/A':
2372	col = cs
2373	indx = FindAtomIndexByIDs(atomData,IDs)
2374	for ind in indx:
2375	atomData[ind][col] = value
2376
2377	def OnDrawPlane(event):
2378	indx = drawAtoms.GetSelectedRows()
2379	if len(indx) < 4:
2380	print '**** ERROR - need 4+ atoms for plane calculation'
2381	return
2382	PlaneData = {}
2383	drawingData = data['Drawing']
2384	atomData = drawingData['Atoms']
2385	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2386	cx = colLabels.index('x')
2387	cn = colLabels.index('Name')
2388	xyz = []
2389	for i,atom in enumerate(atomData):
2390	if i in indx:
2391	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2392	generalData = data['General']
2393	PlaneData['Name'] = generalData['Name']
2394	PlaneData['Atoms'] = xyz
2395	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2396	G2str.BestPlane(PlaneData)
2397
2398	def OnDrawDistVP(event):
2399	# distance to view point
2400	indx = drawAtoms.GetSelectedRows()
2401	if not indx:
2402	print '***** ERROR - no atoms selected'
2403	return
2404	generalData = data['General']
2405	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2406	drawingData = data['Drawing']
2407	viewPt = np.array(drawingData['viewPoint'][0])
2408	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2409	atomDData = drawingData['Atoms']
2410	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2411	cx = colLabels.index('x')
2412	cn = colLabels.index('Name')
2413	for i in indx:
2414	atom = atomDData[i]
2415	Dx = np.array(atom[cx:cx+3])-viewPt
2416	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2417	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2418
2419	def OnDrawDAT(event):
2420	#distance, angle, torsion
2421	indx = drawAtoms.GetSelectedRows()
2422	if len(indx) not in [2,3,4]:
2423	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2424	return
2425	DATData = {}
2426	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2427	drawingData = data['Drawing']
2428	atomData = data['Atoms']
2429	atomDData = drawingData['Atoms']
2430	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2431	cx = colLabels.index('x')
2432	cn = colLabels.index('Name')
2433	cid = colLabels.index('I/A')+8
2434	xyz = []
2435	Oxyz = []
2436	DATData['Natoms'] = len(indx)
2437	for i in indx:
2438	atom = atomDData[i]
2439	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2440	id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2441	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2442	DATData['Datoms'] = xyz
2443	DATData['Oatoms'] = Oxyz
2444	generalData = data['General']
2445	DATData['Name'] = generalData['Name']
2446	DATData['SGData'] = generalData['SGData']
2447	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2448	if 'pId' in data:
2449	DATData['pId'] = data['pId']
2450	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2451	G2str.DisAglTor(DATData)
2452
2453	################################################################################
2454	#### Draw Options page
2455	################################################################################
2456
2457	def UpdateDrawOptions():
2458	import copy
2459	import wx.lib.colourselect as wcs
2460	generalData = data['General']
2461	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2462	SetupDrawingData()
2463	drawingData = data['Drawing']
2464	if generalData['Type'] == 'nuclear':
2465	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2466	elif generalData['Type'] == 'macromolecular':
2467	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2468
2469	def SlopSizer():
2470
2471	def OnCameraPos(event):
2472	drawingData['cameraPos'] = cameraPos.GetValue()
2473	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2474	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2475	G2plt.PlotStructure(G2frame,data)
2476
2477	def OnZclip(event):
2478	drawingData['Zclip'] = Zclip.GetValue()
2479	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2480	G2plt.PlotStructure(G2frame,data)
2481
2482	def OnZstep(event):
2483	try:
2484	step = float(Zstep.GetValue())
2485	if not (0.01 <= step <= 1.0):
2486	raise ValueError
2487	except ValueError:
2488	step = drawingData['Zstep']
2489	drawingData['Zstep'] = step
2490	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2491
2492	def OnMoveZ(event):
2493	move = MoveZ.GetValue()*drawingData['Zstep']
2494	MoveZ.SetValue(0)
2495	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2496	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2497	VD /= np.sqrt(np.sum(VD**2))
2498	VP += move*VD
2499	VP = np.inner(Bmat,VP)
2500	drawingData['viewPoint'][0] = VP
2501	panel = dataDisplay.GetChildren()
2502	names = [child.GetName() for child in panel]
2503	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2504	G2plt.PlotStructure(G2frame,data)
2505
2506	def OnVdWScale(event):
2507	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2508	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2509	G2plt.PlotStructure(G2frame,data)
2510
2511	def OnEllipseProb(event):
2512	drawingData['ellipseProb'] = ellipseProb.GetValue()
2513	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2514	G2plt.PlotStructure(G2frame,data)
2515
2516	def OnBallScale(event):
2517	drawingData['ballScale'] = ballScale.GetValue()/100.
2518	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2519	G2plt.PlotStructure(G2frame,data)
2520
2521	def OnBondRadius(event):
2522	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2523	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2524	G2plt.PlotStructure(G2frame,data)
2525
2526	def OnContourLevel(event):
2527	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2528	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2529	G2plt.PlotStructure(G2frame,data)
2530
2531	def OnMapSize(event):
2532	drawingData['mapSize'] = mapSize.GetValue()/10.
2533	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2534	G2plt.PlotStructure(G2frame,data)
2535
2536
2537	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2538	slideSizer = wx.FlexGridSizer(7,2)
2539	slideSizer.AddGrowableCol(1,1)
2540
2541	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2542	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2543	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2544	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2545	cameraPos.SetRange(10,500)
2546	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2547	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2548
2549	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2550	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2551	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2552	Zclip.SetRange(1,99)
2553	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2554	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2555
2556	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2557	ZstepSizer.Add(wx.StaticText(dataDisplay,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2558	Zstep = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['Zstep']),
2559	style=wx.TE_PROCESS_ENTER)
2560	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2561	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2562	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2563	slideSizer.Add(ZstepSizer)
2564	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2565	MoveSizer.Add(wx.StaticText(dataDisplay,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2566	MoveZ = wx.SpinButton(dataDisplay,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2567	MoveZ.SetValue(0)
2568	MoveZ.SetRange(-1,1)
2569	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2570	MoveSizer.Add(MoveZ)
2571	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2572
2573	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2574	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2575	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2576	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2577	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2578
2579	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2580	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2581	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2582	ellipseProb.SetRange(1,99)
2583	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2584	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2585
2586	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2587	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2588	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2589	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2590	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2591
2592	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2593	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2594	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2595	bondRadius.SetRange(1,25)
2596	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2597	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2598
2599	if generalData['Map']['rhoMax']:
2600	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2601	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2602	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2603	contourLevel.SetRange(1,100)
2604	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2605	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2606	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2607	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2608	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2609	mapSize.SetRange(1,100)
2610	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2611	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2612
2613	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2614	slopSizer.Add((10,5),0)
2615	slopSizer.SetMinSize(wx.Size(350,10))
2616	return slopSizer
2617
2618	def ShowSizer():
2619
2620	def OnBackColor(event):
2621	drawingData['backColor'] = event.GetValue()
2622	G2plt.PlotStructure(G2frame,data)
2623
2624	def OnShowABC(event):
2625	drawingData['showABC'] = showABC.GetValue()
2626	G2plt.PlotStructure(G2frame,data)
2627
2628	def OnShowUnitCell(event):
2629	drawingData['unitCellBox'] = unitCellBox.GetValue()
2630	G2plt.PlotStructure(G2frame,data)
2631
2632	def OnShowHyd(event):
2633	drawingData['showHydrogen'] = showHydrogen.GetValue()
2634	FindBondsDraw()
2635	G2plt.PlotStructure(G2frame,data)
2636
2637	def OnViewPoint(event):
2638	Obj = event.GetEventObject()
2639	viewPt = Obj.GetValue().split()
2640	try:
2641	VP = [float(viewPt[i]) for i in range(3)]
2642	except (ValueError,IndexError):
2643	VP = drawingData['viewPoint'][0]
2644	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2645	drawingData['viewPoint'][0] = VP
2646	G2plt.PlotStructure(G2frame,data)
2647
2648	def OnViewDir(event):
2649	Obj = event.GetEventObject()
2650	viewDir = Obj.GetValue().split()
2651	try:
2652	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2653	VD = np.array([float(viewDir[i]) for i in range(3)])
2654	VC = np.inner(Amat,VD)
2655	VC /= np.sqrt(np.sum(VC**2))
2656	V = np.array(drawingData['viewDir'])
2657	VB = np.inner(Amat,V)
2658	VB /= np.sqrt(np.sum(VB**2))
2659	VX = np.cross(VC,VB)
2660	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2661	QV = G2mth.AVdeg2Q(A,VX)
2662	Q = drawingData['Quaternion']
2663	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2664	except (ValueError,IndexError):
2665	VD = drawingData['viewDir']
2666	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2667	drawingData['viewDir'] = VD
2668	G2plt.PlotStructure(G2frame,data)
2669
2670	showSizer = wx.BoxSizer(wx.VERTICAL)
2671	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2672	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2673	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2674	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2675	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2676	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2677	VD = drawingData['viewDir']
2678	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2679	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2680	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2681	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2682	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2683	showSizer.Add(lineSizer)
2684	showSizer.Add((0,5),0)
2685
2686	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2687	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2688	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2689	showABC.SetValue(drawingData['showABC'])
2690	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2691	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2692	VP = drawingData['viewPoint'][0]
2693	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2694	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2695	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2696	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2697	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2698	showSizer.Add(lineSizer)
2699	showSizer.Add((0,5),0)
2700
2701	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2702
2703	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2704	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2705	unitCellBox.SetValue(drawingData['unitCellBox'])
2706	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2707
2708	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2709	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2710	showHydrogen.SetValue(drawingData['showHydrogen'])
2711	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2712	showSizer.Add(line2Sizer)
2713	return showSizer
2714
2715	def RadSizer():
2716
2717	def OnSizeHatoms(event):
2718	try:
2719	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2720	except ValueError:
2721	value = 0.5
2722	drawingData['sizeH'] = value
2723	sizeH.SetValue("%.2f"%(value))
2724	G2plt.PlotStructure(G2frame,data)
2725
2726	def OnRadFactor(event):
2727	try:
2728	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2729	except ValueError:
2730	value = 0.85
2731	drawingData['radiusFactor'] = value
2732	radFactor.SetValue("%.2f"%(value))
2733	FindBondsDraw()
2734	G2plt.PlotStructure(G2frame,data)
2735
2736	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2737	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2738	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2739	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2740	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2741	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2742
2743	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2744	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2745	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2746	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2747	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2748	return radSizer
2749
2750	G2frame.dataFrame.SetStatusText('')
2751	drawOptions.DestroyChildren()
2752	dataDisplay = wx.Panel(drawOptions)
2753	mainSizer = wx.BoxSizer(wx.VERTICAL)
2754	mainSizer.Add((5,5),0)
2755	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2756	mainSizer.Add((5,5),0)
2757	mainSizer.Add(SlopSizer(),0)
2758	mainSizer.Add((5,5),0)
2759	mainSizer.Add(ShowSizer(),0,)
2760	mainSizer.Add((5,5),0)
2761	mainSizer.Add(RadSizer(),0,)
2762
2763	dataDisplay.SetSizer(mainSizer)
2764	Size = mainSizer.Fit(G2frame.dataFrame)
2765	Size[1] += 35 #compensate for status bar
2766	dataDisplay.SetSize(Size)
2767	G2frame.dataFrame.setSizePosLeft(Size)
2768
2769	################################################################################
2770	#### Texture routines
2771	################################################################################
2772
2773	def UpdateTexture():
2774	G2frame.dataFrame.SetStatusText('')
2775	generalData = data['General']
2776	SGData = generalData['SGData']
2777	try:
2778	textureData = generalData['SH Texture']
2779	except KeyError: #fix old files!
2780	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2781	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2782	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2783	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2784	if 'SHShow' not in textureData: #another fix
2785	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2786	try: #another fix!
2787	x = textureData['PlotType']
2788	except KeyError:
2789	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2790	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2791	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2792	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2793	G2frame.dataFrame.RefineTexture.Enable(True)
2794	shAngles = ['omega','chi','phi']
2795
2796	def SetSHCoef():
2797	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2798	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2799	SHCoeff = textureData['SH Coeff'][1]
2800	for cofName in SHCoeff:
2801	if cofName in cofNames:
2802	newSHCoef[cofName] = SHCoeff[cofName]
2803	return newSHCoef
2804
2805	def OnShOrder(event):
2806	Obj = event.GetEventObject()
2807	textureData['Order'] = int(Obj.GetValue())
2808	textureData['SH Coeff'][1] = SetSHCoef()
2809	wx.CallAfter(UpdateTexture)
2810	G2plt.PlotTexture(G2frame,data)
2811
2812	def OnShModel(event):
2813	Obj = event.GetEventObject()
2814	textureData['Model'] = Obj.GetValue()
2815	textureData['SH Coeff'][1] = SetSHCoef()
2816	wx.CallAfter(UpdateTexture)
2817	G2plt.PlotTexture(G2frame,data)
2818
2819	def OnSHRefine(event):
2820	Obj = event.GetEventObject()
2821	textureData['SH Coeff'][0] = Obj.GetValue()
2822
2823	def OnSHShow(event):
2824	Obj = event.GetEventObject()
2825	textureData['SHShow'] = Obj.GetValue()
2826	wx.CallAfter(UpdateTexture)
2827
2828	def OnProjSel(event):
2829	Obj = event.GetEventObject()
2830	G2frame.Projection = Obj.GetValue()
2831	G2plt.PlotTexture(G2frame,data)
2832
2833	def OnColorSel(event):
2834	Obj = event.GetEventObject()
2835	G2frame.ContourColor = Obj.GetValue()
2836	G2plt.PlotTexture(G2frame,data)
2837
2838	def OnAngRef(event):
2839	Obj = event.GetEventObject()
2840	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2841
2842	def OnAngValue(event):
2843	Obj = event.GetEventObject()
2844	try:
2845	value = float(Obj.GetValue())
2846	except ValueError:
2847	value = textureData[valIndx[Obj.GetId()]][1]
2848	Obj.SetValue('%8.2f'%(value))
2849	textureData[valIndx[Obj.GetId()]][1] = value
2850
2851	def OnODFValue(event):
2852	Obj = event.GetEventObject()
2853	try:
2854	value = float(Obj.GetValue())
2855	except ValueError:
2856	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2857	Obj.SetValue('%8.3f'%(value))
2858	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2859	G2plt.PlotTexture(G2frame,data)
2860
2861	def OnPfType(event):
2862	Obj = event.GetEventObject()
2863	textureData['PlotType'] = Obj.GetValue()
2864	wx.CallAfter(UpdateTexture)
2865	G2plt.PlotTexture(G2frame,data)
2866
2867	def OnPFValue(event):
2868	Obj = event.GetEventObject()
2869	Saxis = Obj.GetValue().split()
2870	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2871	try:
2872	hkl = [int(Saxis[i]) for i in range(3)]
2873	except (ValueError,IndexError):
2874	hkl = textureData['PFhkl']
2875	if not np.any(np.array(hkl)): #can't be all zeros!
2876	hkl = textureData['PFhkl']
2877	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2878	textureData['PFhkl'] = hkl
2879	else:
2880	try:
2881	xyz = [float(Saxis[i]) for i in range(3)]
2882	except (ValueError,IndexError):
2883	xyz = textureData['PFxyz']
2884	if not np.any(np.array(xyz)): #can't be all zeros!
2885	xyz = textureData['PFxyz']
2886	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2887	textureData['PFxyz'] = xyz
2888	G2plt.PlotTexture(G2frame,data)
2889
2890	if Texture.GetSizer():
2891	Texture.GetSizer().Clear(True)
2892	mainSizer = wx.BoxSizer(wx.VERTICAL)
2893	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2894	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2895	titleSizer.Add(wx.StaticText(Texture,-1,
2896	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2897	0,wx.ALIGN_CENTER_VERTICAL)
2898	mainSizer.Add(titleSizer,0)
2899	mainSizer.Add((0,5),0)
2900	shSizer = wx.FlexGridSizer(1,6,5,5)
2901	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2902	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2903	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2904	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2905	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2906	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2907	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2908	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2909	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2910	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2911	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2912	shRef.SetValue(textureData['SH Coeff'][0])
2913	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2914	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2915	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2916	shShow.SetValue(textureData['SHShow'])
2917	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2918	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2919	mainSizer.Add(shSizer,0,0)
2920	mainSizer.Add((0,5),0)
2921	PTSizer = wx.FlexGridSizer(2,4,5,5)
2922	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2923	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2924	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2925	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2926	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2927	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2928	if 'Axial' not in textureData['PlotType']:
2929	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2930	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2931	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2932	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2933	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2934	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2935	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2936	PH = textureData['PFhkl']
2937	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2938	else:
2939	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2940	PX = textureData['PFxyz']
2941	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2942	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2943	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2944	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2945	if 'Axial' not in textureData['PlotType']:
2946	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2947	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2948	choice.sort()
2949	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2950	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2951	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2952	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2953	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2954	mainSizer.Add((0,5),0)
2955	if textureData['SHShow']:
2956	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2957	mainSizer.Add((0,5),0)
2958	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2959	ODFIndx = {}
2960	ODFkeys = textureData['SH Coeff'][1].keys()
2961	ODFkeys.sort()
2962	for item in ODFkeys:
2963	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2964	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2965	ODFIndx[ODFval.GetId()] = item
2966	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2967	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2968	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2969	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2970	mainSizer.Add((0,5),0)
2971	mainSizer.Add((0,5),0)
2972	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2973	mainSizer.Add((0,5),0)
2974	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2975	angIndx = {}
2976	valIndx = {}
2977	for item in ['Sample omega','Sample chi','Sample phi']:
2978	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2979	angRef.SetValue(textureData[item][0])
2980	angIndx[angRef.GetId()] = item
2981	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2982	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2983	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2984	valIndx[angVal.GetId()] = item
2985	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2986	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2987	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2988	angSizer.Add((5,0),0)
2989	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2990	Texture.SetSizer(mainSizer,True)
2991	mainSizer.Fit(G2frame.dataFrame)
2992	Size = mainSizer.GetMinSize()
2993	Size[0] += 40
2994	Size[1] = max(Size[1],250) + 35
2995	Texture.SetSize(Size)
2996	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2997	Size[1] = min(Size[1],450)
2998	G2frame.dataFrame.setSizePosLeft(Size)
2999
3000	################################################################################
3001	##### DData routines
3002	################################################################################
3003
3004	def UpdateDData():
3005	G2frame.dataFrame.SetStatusText('')
3006	UseList = data['Histograms']
3007	if UseList:
3008	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True)
3009	for item in G2frame.Refine: item.Enable(True)
3010	else:
3011	G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False)
3012	for item in G2frame.Refine: item.Enable(False)
3013	generalData = data['General']
3014	SGData = generalData['SGData']
3015	keyList = UseList.keys()
3016	keyList.sort()
3017	PWDR = any(['PWDR' in item for item in keyList])
3018	Indx = {}
3019
3020	def PlotSizer():
3021
3022	def OnPlotSel(event):
3023	Obj = event.GetEventObject()
3024	generalData['Data plot type'] = Obj.GetStringSelection()
3025	wx.CallAfter(UpdateDData)
3026	G2plt.PlotSizeStrainPO(G2frame,data)
3027
3028	def OnPOhkl(event):
3029	Obj = event.GetEventObject()
3030	Saxis = Obj.GetValue().split()
3031	try:
3032	hkl = [int(Saxis[i]) for i in range(3)]
3033	except (ValueError,IndexError):
3034	hkl = generalData['POhkl']
3035	if not np.any(np.array(hkl)):
3036	hkl = generalData['POhkl']
3037	generalData['POhkl'] = hkl
3038	h,k,l = hkl
3039	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3040	G2plt.PlotSizeStrainPO(G2frame,data)
3041
3042	plotSizer = wx.BoxSizer(wx.VERTICAL)
3043	choice = ['None','Mustrain','Size','Preferred orientation']
3044	plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice,
3045	majorDimension=2,style=wx.RA_SPECIFY_COLS)
3046	plotSel.SetStringSelection(generalData['Data plot type'])
3047	plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel)
3048	plotSizer.Add(plotSel)
3049	if generalData['Data plot type'] == 'Preferred orientation':
3050	POhklSizer = wx.BoxSizer(wx.HORIZONTAL)
3051	POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3052	h,k,l = generalData['POhkl']
3053	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3054	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl)
3055	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
3056	POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3057	plotSizer.Add(POhklSizer)
3058	return plotSizer
3059
3060	def ScaleSizer():
3061
3062	def OnScaleRef(event):
3063	Obj = event.GetEventObject()
3064	UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue()
3065
3066	def OnScaleVal(event):
3067	Obj = event.GetEventObject()
3068	try:
3069	scale = float(Obj.GetValue())
3070	if scale > 0:
3071	UseList[Indx[Obj.GetId()]]['Scale'][0] = scale
3072	except ValueError:
3073	pass
3074	Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error
3075
3076	scaleSizer = wx.BoxSizer(wx.HORIZONTAL)
3077	if 'PWDR' in item:
3078	scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ')
3079	elif 'HKLF' in item:
3080	scaleRef = wx.CheckBox(DData,-1,label=' Scale factor: ')
3081	scaleRef.SetValue(UseList[item]['Scale'][1])
3082	Indx[scaleRef.GetId()] = item
3083	scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef)
3084	scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL)
3085	scaleVal = wx.TextCtrl(DData,wx.ID_ANY,
3086	'%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER)
3087	Indx[scaleVal.GetId()] = item
3088	scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal)
3089	scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal)
3090	scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL)
3091	return scaleSizer
3092
3093	def OnUseData(event):
3094	Obj = event.GetEventObject()
3095	hist = Indx[Obj.GetId()]
3096	UseList[hist]['Use'] = Obj.GetValue()
3097
3098	def OnShowData(event):
3099	Obj = event.GetEventObject()
3100	hist = Indx[Obj.GetId()]
3101	UseList[hist]['Show'] = Obj.GetValue()
3102	wx.CallAfter(UpdateDData)
3103	G2plt.PlotSizeStrainPO(G2frame,data)
3104
3105	def OnCopyData(event):
3106	#how about HKLF data? This is only for PWDR data
3107	Obj = event.GetEventObject()
3108	hist = Indx[Obj.GetId()]
3109	sourceDict = UseList[hist]
3110	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3111	copyDict = {}
3112	for name in copyNames:
3113	copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy
3114	keyList = ['All',]+UseList.keys()
3115	if UseList:
3116	copyList = []
3117	dlg = wx.MultiChoiceDialog(G2frame,
3118	'Copy parameters to which histograms?', 'Copy parameters',
3119	keyList, wx.CHOICEDLG_STYLE)
3120	try:
3121	if dlg.ShowModal() == wx.ID_OK:
3122	result = dlg.GetSelections()
3123	for i in result:
3124	copyList.append(keyList[i])
3125	if 'All' in copyList:
3126	copyList = keyList[1:]
3127	for item in copyList:
3128	UseList[item].update(copy.deepcopy(copyDict))
3129	wx.CallAfter(UpdateDData)
3130	finally:
3131	dlg.Destroy()
3132
3133	def OnCopyFlags(event):
3134	Obj = event.GetEventObject()
3135	hist = Indx[Obj.GetId()]
3136	sourceDict = UseList[hist]
3137	copyDict = {}
3138	copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
3139	for name in copyNames:
3140	if name in ['Scale','Extinction','HStrain']:
3141	copyDict[name] = sourceDict[name][1]
3142	elif name in ['Size','Mustrain']:
3143	copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
3144	elif name == 'Pref.Ori.':
3145	copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
3146	if sourceDict[name][0] == 'SH':
3147	SHterms = sourceDict[name][5]
3148	SHflags = {}
3149	for item in SHterms:
3150	SHflags[item] = SHterms[item][1]
3151	copyDict[name].append(SHflags)
3152	keyList = ['All',]+UseList.keys()
3153	if UseList:
3154	copyList = []
3155	dlg = wx.MultiChoiceDialog(G2frame,
3156	'Copy parameters to which histograms?', 'Copy parameters',
3157	keyList, wx.CHOICEDLG_STYLE)
3158	try:
3159	if dlg.ShowModal() == wx.ID_OK:
3160	result = dlg.GetSelections()
3161	for i in result:
3162	copyList.append(keyList[i])
3163	if 'All' in copyList:
3164	copyList = keyList[1:]
3165	for item in copyList:
3166	UseList[item]
3167	for name in copyNames:
3168	if name in ['Scale','Extinction','HStrain']:
3169	UseList[item][name][1] = copy.copy(copyDict[name])
3170	elif name in ['Size','Mustrain']:
3171	UseList[item][name][0] = copy.copy(copyDict[name][0])
3172	UseList[item][name][2] = copy.copy(copyDict[name][1])
3173	UseList[item][name][4] = copy.copy(copyDict[name][2])
3174	elif name == 'Pref.Ori.':
3175	UseList[item][name][0] = copy.copy(copyDict[name][0])
3176	UseList[item][name][2] = copy.copy(copyDict[name][1])
3177	if sourceDict[name][0] == 'SH':
3178	SHflags = copy.copy(copyDict[name][2])
3179	SHterms = copy.copy(sourceDict[name][5])
3180	for item in SHflags:
3181	SHterms[item][1] = copy.copy(SHflags[item])
3182	wx.CallAfter(UpdateDData)
3183	finally:
3184	dlg.Destroy()
3185
3186
3187	def OnLGmixRef(event):
3188	Obj = event.GetEventObject()
3189	hist,name = Indx[Obj.GetId()]
3190	UseList[hist][name][2][2] = Obj.GetValue()
3191
3192	def OnLGmixVal(event):
3193	Obj = event.GetEventObject()
3194	hist,name = Indx[Obj.GetId()]
3195	try:
3196	value = float(Obj.GetValue())
3197	if 0.1 <= value <= 1:
3198	UseList[hist][name][1][2] = value
3199	else:
3200	raise ValueError
3201	except ValueError:
3202	pass
3203	Obj.SetValue("%.4f"%(UseList[hist][name][1][2])) #reset in case of error
3204
3205	def OnSizeType(event):
3206	Obj = event.GetEventObject()
3207	hist = Indx[Obj.GetId()]
3208	UseList[hist]['Size'][0] = Obj.GetValue()
3209	G2plt.PlotSizeStrainPO(G2frame,data)
3210	wx.CallAfter(UpdateDData)
3211
3212	def OnSizeRef(event):
3213	Obj = event.GetEventObject()
3214	hist,pid = Indx[Obj.GetId()]
3215	if UseList[hist]['Size'][0] == 'ellipsoidal':
3216	UseList[hist]['Size'][5][pid] = Obj.GetValue()
3217	else:
3218	UseList[hist]['Size'][2][pid] = Obj.GetValue()
3219
3220	def OnSizeVal(event):
3221	Obj = event.GetEventObject()
3222	hist,pid = Indx[Obj.GetId()]
3223	if UseList[hist]['Size'][0] == 'ellipsoidal':
3224	try:
3225	size = float(Obj.GetValue())
3226	if pid < 3 and size <= 0.001: #10A lower limit!
3227	raise ValueError
3228	UseList[hist]['Size'][4][pid] = size
3229	except ValueError:
3230	pass
3231	Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error
3232	else:
3233	try:
3234	size = float(Obj.GetValue())
3235	if size <= 0.001: #10A lower limit!
3236	raise ValueError
3237	UseList[hist]['Size'][1][pid] = size
3238	except ValueError:
3239	pass
3240	Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error
3241	G2plt.PlotSizeStrainPO(G2frame,data)
3242
3243	def OnSizeAxis(event):
3244	Obj = event.GetEventObject()
3245	hist = Indx[Obj.GetId()]
3246	Saxis = Obj.GetValue().split()
3247	try:
3248	hkl = [int(Saxis[i]) for i in range(3)]
3249	except (ValueError,IndexError):
3250	hkl = UseList[hist]['Size'][3]
3251	if not np.any(np.array(hkl)):
3252	hkl = UseList[hist]['Size'][3]
3253	UseList[hist]['Size'][3] = hkl
3254	h,k,l = hkl
3255	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3256
3257	def OnStrainType(event):
3258	Obj = event.GetEventObject()
3259	hist = Indx[Obj.GetId()]
3260	UseList[hist]['Mustrain'][0] = Obj.GetValue()
3261	wx.CallAfter(UpdateDData)
3262	G2plt.PlotSizeStrainPO(G2frame,data)
3263
3264	def OnStrainRef(event):
3265	Obj = event.GetEventObject()
3266	hist,pid = Indx[Obj.GetId()]
3267	if UseList[hist]['Mustrain'][0] == 'generalized':
3268	UseList[hist]['Mustrain'][5][pid] = Obj.GetValue()
3269	else:
3270	UseList[hist]['Mustrain'][2][pid] = Obj.GetValue()
3271
3272	def OnStrainVal(event):
3273	Snames = G2spc.MustrainNames(SGData)
3274	Obj = event.GetEventObject()
3275	hist,pid = Indx[Obj.GetId()]
3276	try:
3277	strain = float(Obj.GetValue())
3278	if UseList[hist]['Mustrain'][0] == 'generalized':
3279	if '4' in Snames[pid] and strain < 0:
3280	raise ValueError
3281	UseList[hist]['Mustrain'][4][pid] = strain
3282	else:
3283	if strain <= 0:
3284	raise ValueError
3285	UseList[hist]['Mustrain'][1][pid] = strain
3286	except ValueError:
3287	pass
3288	if UseList[hist]['Mustrain'][0] == 'generalized':
3289	Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error
3290	else:
3291	Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error
3292	G2plt.PlotSizeStrainPO(G2frame,data)
3293
3294	def OnStrainAxis(event):
3295	Obj = event.GetEventObject()
3296	hist = Indx[Obj.GetId()]
3297	Saxis = Obj.GetValue().split()
3298	try:
3299	hkl = [int(Saxis[i]) for i in range(3)]
3300	except (ValueError,IndexError):
3301	hkl = UseList[hist]['Mustrain'][3]
3302	if not np.any(np.array(hkl)):
3303	hkl = UseList[hist]['Mustrain'][3]
3304	UseList[hist]['Mustrain'][3] = hkl
3305	h,k,l = hkl
3306	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3307	G2plt.PlotSizeStrainPO(G2frame,data)
3308
3309	def OnHstrainRef(event):
3310	Obj = event.GetEventObject()
3311	hist,pid = Indx[Obj.GetId()]
3312	UseList[hist]['HStrain'][1][pid] = Obj.GetValue()
3313
3314	def OnHstrainVal(event):
3315	Snames = G2spc.HStrainNames(SGData)
3316	Obj = event.GetEventObject()
3317	hist,pid = Indx[Obj.GetId()]
3318	try:
3319	strain = float(Obj.GetValue())
3320	UseList[hist]['HStrain'][0][pid] = strain
3321	except ValueError:
3322	pass
3323	Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error
3324
3325	def OnPOVal(event):
3326	Obj = event.GetEventObject()
3327	hist = Indx[Obj.GetId()]
3328	try:
3329	mdVal = float(Obj.GetValue())
3330	if mdVal > 0:
3331	UseList[hist]['Pref.Ori.'][1] = mdVal
3332	except ValueError:
3333	pass
3334	Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error
3335
3336	def OnPOAxis(event):
3337	Obj = event.GetEventObject()
3338	hist = Indx[Obj.GetId()]
3339	Saxis = Obj.GetValue().split()
3340	try:
3341	hkl = [int(Saxis[i]) for i in range(3)]
3342	except (ValueError,IndexError):
3343	hkl = UseList[hist]['Pref.Ori.'][3]
3344	if not np.any(np.array(hkl)):
3345	hkl = UseList[hist]['Pref.Ori.'][3]
3346	UseList[hist]['Pref.Ori.'][3] = hkl
3347	h,k,l = hkl
3348	Obj.SetValue('%3d %3d %3d'%(h,k,l))
3349
3350	def OnPOOrder(event):
3351	Obj = event.GetEventObject()
3352	hist = Indx[Obj.GetId()]
3353	Order = int(Obj.GetValue())
3354	UseList[hist]['Pref.Ori.'][4] = Order
3355	UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist)
3356	wx.CallAfter(UpdateDData)
3357
3358	def OnPOType(event):
3359	Obj = event.GetEventObject()
3360	hist = Indx[Obj.GetId()]
3361	if 'March' in Obj.GetValue():
3362	UseList[hist]['Pref.Ori.'][0] = 'MD'
3363	else:
3364	UseList[hist]['Pref.Ori.'][0] = 'SH'
3365	wx.CallAfter(UpdateDData)
3366
3367	def OnPORef(event):
3368	Obj = event.GetEventObject()
3369	hist = Indx[Obj.GetId()]
3370	UseList[hist]['Pref.Ori.'][2] = Obj.GetValue()
3371
3372	def SetPOCoef(Order,hist):
3373	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M
3374	newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
3375	POCoeff = UseList[hist]['Pref.Ori.'][5]
3376	for cofName in POCoeff:
3377	if cofName in cofNames:
3378	newPOCoef[cofName] = POCoeff[cofName]
3379	return newPOCoef
3380
3381	def OnExtRef(event):
3382	Obj = event.GetEventObject()
3383	UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue()
3384
3385	def OnExtVal(event):
3386	Obj = event.GetEventObject()
3387	try:
3388	ext = float(Obj.GetValue())
3389	if ext >= 0:
3390	UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext
3391	except ValueError:
3392	pass
3393	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0]))
3394
3395	def OnTbarVal(event):
3396	Obj = event.GetEventObject()
3397	try:
3398	tbar = float(Obj.GetValue())
3399	if tbar >= 0:
3400	UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar'] = tbar
3401	except ValueError:
3402	pass
3403	Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][2]['Tbar']))
3404
3405	def OnEval(event):
3406	Obj = event.GetEventObject()
3407	item = Indx[Obj.GetId()]
3408	try:
3409	val = float(Obj.GetValue())
3410	if val >= 0:
3411	UseList[item[0]]['Extinction'][2][item[1]][0] = val
3412	except ValueError:
3413	pass
3414	Obj.SetValue("%9.3g"%(UseList[item[0]]['Extinction'][2][item[1]][0]))
3415
3416	def OnEref(event):
3417	Obj = event.GetEventObject()
3418	item = Indx[Obj.GetId()]
3419	UseList[item[0]]['Extinction'][2][item[1]][1] = Obj.GetValue()
3420
3421	def OnSCExtType(event):
3422	Obj = event.GetEventObject()
3423	item = Indx[Obj.GetId()]
3424	UseList[item[0]]['Extinction'][item[1]] = Obj.GetValue()
3425	wx.CallAfter(UpdateDData)
3426
3427	def checkAxis(axis):
3428	if not np.any(np.array(axis)):
3429	return False
3430	return axis
3431
3432	def TopSizer(name,choices,parm,OnType):
3433	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3434	topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL)
3435	sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices,
3436	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3437	sizeType.Bind(wx.EVT_COMBOBOX, OnType)
3438	Indx[sizeType.GetId()] = item
3439	topSizer.Add(sizeType)
3440	topSizer.Add((5,0),0)
3441	return topSizer
3442
3443	def LGmixSizer(name,OnVal,OnRef):
3444	lgmixSizer = wx.BoxSizer(wx.HORIZONTAL)
3445	lgmixRef = wx.CheckBox(DData,-1,label='LGmix')
3446	lgmixRef.thisown = False
3447	lgmixRef.SetValue(UseList[item][name][2][2])
3448	Indx[lgmixRef.GetId()] = [item,name]
3449	lgmixRef.Bind(wx.EVT_CHECKBOX, OnRef)
3450	lgmixSizer.Add(lgmixRef,0,wx.ALIGN_CENTER_VERTICAL)
3451	lgmixVal = wx.TextCtrl(DData,wx.ID_ANY,
3452	'%.4f'%(UseList[item][name][1][2]),style=wx.TE_PROCESS_ENTER)
3453	Indx[lgmixVal.GetId()] = [item,name]
3454	lgmixVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3455	lgmixVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3456	lgmixSizer.Add(lgmixVal,0,wx.ALIGN_CENTER_VERTICAL)
3457	return lgmixSizer
3458
3459	def IsoSizer(name,parm,fmt,OnVal,OnRef):
3460	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3461	sizeRef = wx.CheckBox(DData,-1,label=name)
3462	sizeRef.thisown = False
3463	sizeRef.SetValue(UseList[item][parm][2][0])
3464	Indx[sizeRef.GetId()] = [item,0]
3465	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3466	isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3467	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,
3468	fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER)
3469	Indx[sizeVal.GetId()] = [item,0]
3470	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3471	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3472	isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3473	return isoSizer
3474
3475	def UniSizer(parm,OnAxis):
3476	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3477	uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3478	h,k,l = UseList[item][parm][3]
3479	Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3480	Indx[Axis.GetId()] = item
3481	Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis)
3482	Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis)
3483	uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL)
3484	return uniSizer
3485
3486	def UniDataSizer(parmName,parm,fmt,OnVal,OnRef):
3487	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
3488	parms = zip([' Equatorial '+parmName,' Axial '+parmName],
3489	UseList[item][parm][1],UseList[item][parm][2],range(2))
3490	for Pa,val,ref,id in parms:
3491	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3492	sizeRef.thisown = False
3493	sizeRef.SetValue(ref)
3494	Indx[sizeRef.GetId()] = [item,id]
3495	sizeRef.Bind(wx.EVT_CHECKBOX, OnRef)
3496	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3497	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER)
3498	Indx[sizeVal.GetId()] = [item,id]
3499	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal)
3500	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal)
3501	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3502	dataSizer.Add((5,0),0)
3503	return dataSizer
3504
3505	def EllSizeDataSizer():
3506	parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4],
3507	UseList[item]['Size'][5],range(6))
3508	dataSizer = wx.FlexGridSizer(1,6,5,5)
3509	for Pa,val,ref,id in parms:
3510	sizeRef = wx.CheckBox(DData,-1,label=Pa)
3511	sizeRef.thisown = False
3512	sizeRef.SetValue(ref)
3513	Indx[sizeRef.GetId()] = [item,id]
3514	sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
3515	dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL)
3516	sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
3517	Indx[sizeVal.GetId()] = [item,id]
3518	sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
3519	sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
3520	dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL)
3521	return dataSizer
3522
3523	def GenStrainDataSizer():
3524	Snames = G2spc.MustrainNames(SGData)
3525	numb = len(Snames)
3526	if len(UseList[item]['Mustrain'][4]) < numb:
3527	UseList[item]['Mustrain'][4] = numb*[0.0,]
3528	UseList[item]['Mustrain'][5] = numb*[False,]
3529	parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb))
3530	dataSizer = wx.FlexGridSizer(1,6,5,5)
3531	for Pa,val,ref,id in parms:
3532	strainRef = wx.CheckBox(DData,-1,label=Pa)
3533	strainRef.thisown = False
3534	strainRef.SetValue(ref)
3535	Indx[strainRef.GetId()] = [item,id]
3536	strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef)
3537	dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL)
3538	strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3539	Indx[strainVal.GetId()] = [item,id]
3540	strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal)
3541	strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal)
3542	dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL)
3543	return dataSizer
3544
3545	def HstrainSizer():
3546	hstrainSizer = wx.FlexGridSizer(1,6,5,5)
3547	Hsnames = G2spc.HStrainNames(SGData)
3548	parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames)))
3549	for Pa,val,ref,id in parms:
3550	hstrainRef = wx.CheckBox(DData,-1,label=Pa)
3551	hstrainRef.thisown = False
3552	hstrainRef.SetValue(ref)
3553	Indx[hstrainRef.GetId()] = [item,id]
3554	hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef)
3555	hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL)
3556	hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER)
3557	Indx[hstrainVal.GetId()] = [item,id]
3558	hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal)
3559	hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal)
3560	hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL)
3561	return hstrainSizer
3562
3563	def PoTopSizer(POData):
3564	poSizer = wx.FlexGridSizer(1,6,5,5)
3565	choice = ['March-Dollase','Spherical harmonics']
3566	POtype = choice[['MD','SH'].index(POData[0])]
3567	poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL)
3568	POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice,
3569	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3570	Indx[POType.GetId()] = item
3571	POType.Bind(wx.EVT_COMBOBOX, OnPOType)
3572	poSizer.Add(POType)
3573	if POData[0] == 'SH':
3574	poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3575	poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)],
3576	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3577	Indx[poOrder.GetId()] = item
3578	poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder)
3579	poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL)
3580	poRef = wx.CheckBox(DData,-1,label=' Refine? ')
3581	poRef.SetValue(POData[2])
3582	Indx[poRef.GetId()] = item
3583	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3584	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3585	return poSizer
3586
3587	def MDDataSizer(POData):
3588	poSizer = wx.BoxSizer(wx.HORIZONTAL)
3589	poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ')
3590	poRef.SetValue(POData[2])
3591	Indx[poRef.GetId()] = item
3592	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
3593	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
3594	poVal = wx.TextCtrl(DData,wx.ID_ANY,
3595	'%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER)
3596	Indx[poVal.GetId()] = item
3597	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
3598	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
3599	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
3600	poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
3601	h,k,l =POData[3]
3602	poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
3603	Indx[poAxis.GetId()] = item
3604	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
3605	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
3606	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
3607	return poSizer
3608
3609	def SHDataSizer(POData):
3610	textJ = G2lat.textureIndex(POData[5])
3611	mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL)
3612	mainSizer.Add((0,5),0)
3613	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3614	ODFIndx = {}
3615	ODFkeys = POData[5].keys()
3616	ODFkeys.sort()
3617	for odf in ODFkeys:
3618	ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL)
3619	ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER)
3620	ODFIndx[ODFval.GetId()] = odf
3621	# ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3622	# ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3623	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3624	return ODFSizer
3625
3626	def ExtSizer():
3627	extSizer = wx.BoxSizer(wx.HORIZONTAL)
3628	extRef = wx.CheckBox(DData,-1,label=' Extinction: ')
3629	extRef.SetValue(UseList[item]['Extinction'][1])
3630	Indx[extRef.GetId()] = item
3631	extRef.Bind(wx.EVT_CHECKBOX, OnExtRef)
3632	extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL)
3633	extVal = wx.TextCtrl(DData,wx.ID_ANY,
3634	'%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER)
3635	Indx[extVal.GetId()] = item
3636	extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal)
3637	extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal)
3638	extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL)
3639	return extSizer
3640
3641	def SCExtSizer():
3642	extSizer = wx.BoxSizer(wx.VERTICAL)
3643	typeSizer = wx.BoxSizer(wx.HORIZONTAL)
3644	typeSizer.Add(wx.StaticText(DData,-1,' Extinction type: '),0,wx.ALIGN_CENTER_VERTICAL)
3645	Choices = ['Primary','Secondary Type I','Secondary Type II','Secondary Type I & II']
3646	typeTxt = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][1],
3647	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3648	Indx[typeTxt.GetId()] = [item,1]
3649	typeTxt.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3650	typeSizer.Add(typeTxt)
3651	typeSizer.Add(wx.StaticText(DData,-1,' Approx: '),0,wx.ALIGN_CENTER_VERTICAL)
3652	Choices=['Lorentzian','Gaussian']
3653	approxTxT = wx.ComboBox(DData,-1,choices=Choices,value=UseList[item]['Extinction'][0],
3654	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3655	Indx[approxTxT.GetId()] = [item,0]
3656	approxTxT.Bind(wx.EVT_COMBOBOX,OnSCExtType)
3657	typeSizer.Add(approxTxT)
3658	extSizer.Add(typeSizer,0,wx.ALIGN_CENTER_VERTICAL)
3659	extSizer.Add((0,5),)
3660	valSizer =wx.BoxSizer(wx.HORIZONTAL)
3661	valSizer.Add(wx.StaticText(DData,-1,' Tbar(mm):'),0,wx.ALIGN_CENTER_VERTICAL)
3662	tbarVal = wx.TextCtrl(DData,wx.ID_ANY,
3663	'%.3f'%(UseList[item]['Extinction'][2]['Tbar']),style=wx.TE_PROCESS_ENTER)
3664	Indx[tbarVal.GetId()] = item
3665	tbarVal.Bind(wx.EVT_TEXT_ENTER,OnTbarVal)
3666	tbarVal.Bind(wx.EVT_KILL_FOCUS,OnTbarVal)
3667	valSizer.Add(tbarVal,0,wx.ALIGN_CENTER_VERTICAL)
3668	if 'Primary' in UseList[item]['Extinction'][1]:
3669	Ekey = ['Ep',]
3670	elif 'Secondary Type II' == UseList[item]['Extinction'][1]:
3671	Ekey = ['Es',]
3672	elif 'Secondary Type I' == UseList[item]['Extinction'][1]:
3673	Ekey = ['Eg',]
3674	else:
3675	Ekey = ['Eg','Es']
3676	for ekey in Ekey:
3677	Eref = wx.CheckBox(DData,-1,label=ekey+' : ')
3678	Eref.SetValue(UseList[item]['Extinction'][2][ekey][1])
3679	Indx[Eref.GetId()] = [item,ekey]
3680	Eref.Bind(wx.EVT_CHECKBOX, OnEref)
3681	valSizer.Add(Eref,0,wx.ALIGN_CENTER_VERTICAL)
3682	Eval = wx.TextCtrl(DData,wx.ID_ANY,
3683	'%9.3g'%(UseList[item]['Extinction'][2][ekey][0]),style=wx.TE_PROCESS_ENTER)
3684	Indx[Eval.GetId()] = [item,ekey]
3685	Eval.Bind(wx.EVT_TEXT_ENTER,OnEval)
3686	Eval.Bind(wx.EVT_KILL_FOCUS,OnEval)
3687	valSizer.Add(Eval,0,wx.ALIGN_CENTER_VERTICAL)
3688
3689	extSizer.Add(valSizer,0,wx.ALIGN_CENTER_VERTICAL)
3690	return extSizer
3691
3692	if DData.GetSizer():
3693	DData.GetSizer().Clear(True)
3694	mainSizer = wx.BoxSizer(wx.VERTICAL)
3695	mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3696	if PWDR:
3697	mainSizer.Add(PlotSizer())
3698
3699	for item in keyList:
3700	histData = UseList[item]
3701	if 'Use' not in UseList[item]: #patch
3702	UseList[item]['Use'] = True
3703	showSizer = wx.BoxSizer(wx.HORIZONTAL)
3704	showData = wx.CheckBox(DData,-1,label=' Show '+item)
3705	showData.SetValue(UseList[item]['Show'])
3706	Indx[showData.GetId()] = item
3707	showData.Bind(wx.EVT_CHECKBOX, OnShowData)
3708	showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL)
3709	useData = wx.CheckBox(DData,-1,label='Use?')
3710	Indx[useData.GetId()] = item
3711	showSizer.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
3712	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
3713	useData.SetValue(UseList[item]['Use'])
3714	copyData = wx.Button(DData,-1,label=' Copy?')
3715	Indx[copyData.GetId()] = item
3716	copyData.Bind(wx.EVT_BUTTON,OnCopyData)
3717	showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
3718	copyFlags = wx.Button(DData,-1,label=' Copy flags?')
3719	Indx[copyFlags.GetId()] = item
3720	copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
3721	showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
3722	mainSizer.Add((5,5),0)
3723	mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
3724	mainSizer.Add((0,5),0)
3725
3726	if UseList[item]['Show']:
3727	mainSizer.Add(ScaleSizer())
3728	mainSizer.Add((0,5),0)
3729
3730	if item[:4] == 'PWDR' and UseList[item]['Show']:
3731	if UseList[item]['Size'][0] == 'isotropic':
3732	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3733	isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3734	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3735	isoSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3736	mainSizer.Add(isoSizer)
3737	mainSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f',
3738	OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL)
3739	elif UseList[item]['Size'][0] == 'uniaxial':
3740	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3741	uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3742	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3743	uniSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3744	uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL)
3745	mainSizer.Add(uniSizer)
3746	mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef))
3747	elif UseList[item]['Size'][0] == 'ellipsoidal':
3748	ellSizer = wx.BoxSizer(wx.HORIZONTAL)
3749	ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'],
3750	'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL)
3751	ellSizer.Add(LGmixSizer('Size',OnLGmixVal,OnLGmixRef))
3752	mainSizer.Add(ellSizer)
3753	mainSizer.Add(EllSizeDataSizer())
3754	mainSizer.Add((0,5),0)
3755
3756	if UseList[item]['Mustrain'][0] == 'isotropic':
3757	isoSizer = wx.BoxSizer(wx.HORIZONTAL)
3758	isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3759	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3760	isoSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3761	mainSizer.Add(isoSizer)
3762	mainSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f',
3763	OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL)
3764	mainSizer.Add((0,5),0)
3765	elif UseList[item]['Mustrain'][0] == 'uniaxial':
3766	uniSizer = wx.BoxSizer(wx.HORIZONTAL)
3767	uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3768	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3769	uniSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3770	uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL)
3771	mainSizer.Add(uniSizer)
3772	mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef))
3773	elif UseList[item]['Mustrain'][0] == 'generalized':
3774	genSizer = wx.BoxSizer(wx.HORIZONTAL)
3775	genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',],
3776	'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL)
3777	genSizer.Add(LGmixSizer('Mustrain',OnLGmixVal,OnLGmixRef))
3778	mainSizer.Add(genSizer)
3779	mainSizer.Add(GenStrainDataSizer())
3780	mainSizer.Add((0,5),0)
3781
3782	mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:'))
3783	mainSizer.Add(HstrainSizer())
3784
3785	#texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff
3786	poSizer = wx.BoxSizer(wx.VERTICAL)
3787	POData = UseList[item]['Pref.Ori.']
3788	poSizer.Add(PoTopSizer(POData))
3789	if POData[0] == 'MD':
3790	poSizer.Add(MDDataSizer(POData))
3791	else: #'SH'
3792	if POData[4]: #SH order > 0
3793	poSizer.Add(SHDataSizer(POData))
3794
3795	mainSizer.Add(poSizer)
3796	mainSizer.Add((0,5),0)
3797	#Extinction 'Extinction':[0.0,False]
3798	mainSizer.Add(ExtSizer())
3799	mainSizer.Add((0,5),0)
3800	elif item[:4] == 'HKLF' and UseList[item]['Show']:
3801	mainSizer.Add((0,5),0)
3802	mainSizer.Add(SCExtSizer())
3803	mainSizer.Add((0,5),0)
3804	pass
3805	mainSizer.Add((5,5),0)
3806
3807	DData.SetSizer(mainSizer,True)
3808	mainSizer.FitInside(G2frame.dataFrame)
3809	Size = mainSizer.GetMinSize()
3810	Size[0] += 40
3811	Size[1] = max(Size[1],290) + 35
3812	DData.SetSize(Size)
3813	DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3814	Size[1] = min(Size[1],450)
3815	G2frame.dataFrame.setSizePosLeft(Size)
3816
3817	def OnHklfAdd(event):
3818	UseList = data['Histograms']
3819	keyList = UseList.keys()
3820	TextList = []
3821	if G2frame.PatternTree.GetCount():
3822	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3823	while item:
3824	name = G2frame.PatternTree.GetItemText(item)
3825	if name not in keyList and 'HKLF' in name:
3826	TextList.append(name)
3827	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3828	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3829	try:
3830	if dlg.ShowModal() == wx.ID_OK:
3831	result = dlg.GetSelections()
3832	for i in result:
3833	histoName = TextList[i]
3834	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3835	'Extinction':['Lorentzian','Secondary Type I',
3836	{'Tbar':0.0,'Eg':[0.0,False],'Es':[0.0,False],'Ep':[0.0,False]},]}
3837	data['Histograms'] = UseList
3838	wx.BeginBusyCursor()
3839	UpdateHKLFdata(histoName)
3840	wx.EndBusyCursor()
3841	wx.CallAfter(UpdateDData)
3842	finally:
3843	dlg.Destroy()
3844
3845	def UpdateHKLFdata(histoName):
3846	generalData = data['General']
3847	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3848	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3849	SGData = generalData['SGData']
3850	Cell = generalData['Cell'][1:7]
3851	G,g = G2lat.cell2Gmat(Cell)
3852	for ref in reflData:
3853	H = ref[:3]
3854	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3855	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3856	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3857
3858	def OnPwdrAdd(event):
3859	generalData = data['General']
3860	SGData = generalData['SGData']
3861	UseList = data['Histograms']
3862	newList = []
3863	NShkl = len(G2spc.MustrainNames(SGData))
3864	NDij = len(G2spc.HStrainNames(SGData))
3865	keyList = UseList.keys()
3866	TextList = ['All PWDR']
3867	if G2frame.PatternTree.GetCount():
3868	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3869	while item:
3870	name = G2frame.PatternTree.GetItemText(item)
3871	if name not in keyList and 'PWDR' in name:
3872	TextList.append(name)
3873	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3874	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3875	try:
3876	if dlg.ShowModal() == wx.ID_OK:
3877	result = dlg.GetSelections()
3878	for i in result: newList.append(TextList[i])
3879	if 'All PWDR' in newList:
3880	newList = TextList[1:]
3881	for histoName in newList:
3882	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3883	UseList[histoName] = {'Histogram':histoName,'Show':False,
3884	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3885	'Size':['isotropic',[4.,4.,1.0],[False,False,False],[0,0,1],
3886	[4.,4.,4.,0.,0.,0.],6*[False,]],
3887	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3888	NShkl[0.01,],NShkl[False,]],
3889	'HStrain':[NDij[0.0,],NDij[False,]],
3890	'Extinction':[0.0,False]}
3891	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3892	refList[generalData['Name']] = []
3893	data['Histograms'] = UseList
3894	wx.CallAfter(UpdateDData)
3895	finally:
3896	dlg.Destroy()
3897
3898	def OnDataDelete(event):
3899	UseList = data['Histograms']
3900	keyList = ['All',]+UseList.keys()
3901	keyList.sort()
3902	DelList = []
3903	if UseList:
3904	DelList = []
3905	dlg = wx.MultiChoiceDialog(G2frame,
3906	'Which histogram to delete from this phase?', 'Delete histogram',
3907	keyList, wx.CHOICEDLG_STYLE)
3908	try:
3909	if dlg.ShowModal() == wx.ID_OK:
3910	result = dlg.GetSelections()
3911	for i in result:
3912	DelList.append(keyList[i])
3913	if 'All' in DelList:
3914	DelList = keyList[1:]
3915	for i in DelList:
3916	del UseList[i]
3917	wx.CallAfter(UpdateDData)
3918	finally:
3919	dlg.Destroy()
3920
3921	################################################################################
3922	##### Pawley routines
3923	################################################################################
3924
3925	def FillPawleyReflectionsGrid():
3926	G2frame.dataFrame.SetStatusText('')
3927
3928	def KeyEditPawleyGrid(event):
3929	colList = G2frame.PawleyRefl.GetSelectedCols()
3930	PawleyPeaks = data['Pawley ref']
3931	if event.GetKeyCode() == wx.WXK_RETURN:
3932	event.Skip(True)
3933	elif event.GetKeyCode() == wx.WXK_CONTROL:
3934	event.Skip(True)
3935	elif event.GetKeyCode() == wx.WXK_SHIFT:
3936	event.Skip(True)
3937	elif colList:
3938	G2frame.PawleyRefl.ClearSelection()
3939	key = event.GetKeyCode()
3940	for col in colList:
3941	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3942	if key == 89: #'Y'
3943	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3944	elif key == 78: #'N'
3945	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3946	FillPawleyReflectionsGrid()
3947
3948	if 'Pawley ref' in data:
3949	PawleyPeaks = data['Pawley ref']
3950	rowLabels = []
3951	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3952	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3953	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3954	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3955	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3956	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3957	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3958	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3959	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3960	if c in [5,6]:
3961	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3962	else:
3963	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3964	G2frame.PawleyRefl.SetMargins(0,0)
3965	G2frame.PawleyRefl.AutoSizeColumns(False)
3966	G2frame.dataFrame.setSizePosLeft([500,300])
3967
3968	def OnPawleyLoad(event):
3969	generalData = data['General']
3970	dmin = generalData['Pawley dmin']
3971	cell = generalData['Cell'][1:7]
3972	A = G2lat.cell2A(cell)
3973	SGData = generalData['SGData']
3974	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3975	PawleyPeaks = []
3976	wx.BeginBusyCursor()
3977	try:
3978	for h,k,l,d in HKLd:
3979	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3980	if not ext:
3981	mul *= 2 #for powder multiplicity
3982	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3983	finally:
3984	wx.EndBusyCursor()
3985	data['Pawley ref'] = PawleyPeaks
3986	FillPawleyReflectionsGrid()
3987
3988	def OnPawleyEstimate(event):
3989	try:
3990	Refs = data['Pawley ref']
3991	Histograms = data['Histograms']
3992	except KeyError:
3993	print '** Error - no histograms defined for this phase **'
3994	return
3995	HistoNames = Histograms.keys()
3996	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3997	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3998	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))
3999	Inst = dict(zip(Inst[3],Inst[1]))
4000	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
4001	if 'Lam' in Inst:
4002	wave = Inst['Lam']
4003	else:
4004	wave = Inst['Lam1']
4005	posCorr = Inst['Zero']
4006	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
4007
4008	wx.BeginBusyCursor()
4009	try:
4010	for ref in Refs:
4011	pos = 2.0asind(wave/(2.0ref[4]))
4012	if 'Bragg' in Sample['Type']:
4013	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
4014	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
4015	else: #Debye-Scherrer - simple but maybe not right
4016	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
4017	indx = np.searchsorted(xdata[0],pos)
4018	try:
4019	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
4020	dx = xdata[0][indx+1]-xdata[0][indx]
4021	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
4022	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
4023	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])
4024	ref[6] /= (Lorenzpolaref[3])
4025	except IndexError:
4026	pass
4027	finally:
4028	wx.EndBusyCursor()
4029	FillPawleyReflectionsGrid()
4030
4031	def OnPawleyUpdate(event):
4032	try:
4033	Refs = data['Pawley ref']
4034	Histograms = data['Histograms']
4035	except KeyError:
4036	print '** Error - no histograms defined for this phase **'
4037	return
4038	HistoNames = Histograms.keys()
4039	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4040	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4041	wx.BeginBusyCursor()
4042	try:
4043	for iref,ref in enumerate(Refs):
4044	try:
4045	ref[6] = abs(refData[iref][9])
4046	ref[7] = 1.0
4047	except IndexError:
4048	pass
4049	finally:
4050	wx.EndBusyCursor()
4051	FillPawleyReflectionsGrid()
4052
4053	def OnPawleyDelete(event): #doesn't work
4054	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
4055	wx.YES_NO \| wx.ICON_QUESTION)
4056	try:
4057	result = dlg.ShowModal()
4058	if result == wx.ID_YES:
4059	Refs = data['Pawley ref']
4060	Ind = G2frame.PawleyRefl.GetSelectedRows()
4061	Ind.sort()
4062	Ind.reverse()
4063	for ind in Ind:
4064	Refs = np.delete(Refs,ind,0)
4065	data['Pawley ref'] = Refs
4066	FillPawleyReflectionsGrid()
4067	finally:
4068	dlg.Destroy()
4069
4070	################################################################################
4071	##### Fourier routines
4072	################################################################################
4073
4074	def FillMapPeaksGrid():
4075
4076	def RowSelect(event):
4077	r,c = event.GetRow(),event.GetCol()
4078	if r < 0 and c < 0:
4079	if MapPeaks.IsSelection():
4080	MapPeaks.ClearSelection()
4081	else:
4082	for row in range(MapPeaks.GetNumberRows()):
4083	MapPeaks.SelectRow(row,True)
4084
4085	elif c < 0: #only row clicks
4086	if event.ControlDown():
4087	if r in MapPeaks.GetSelectedRows():
4088	MapPeaks.DeselectRow(r)
4089	else:
4090	MapPeaks.SelectRow(r,True)
4091	elif event.ShiftDown():
4092	indxs = MapPeaks.GetSelectedRows()
4093	MapPeaks.ClearSelection()
4094	ibeg = 0
4095	if indxs:
4096	ibeg = indxs[-1]
4097	for row in range(ibeg,r+1):
4098	MapPeaks.SelectRow(row,True)
4099	else:
4100	MapPeaks.ClearSelection()
4101	MapPeaks.SelectRow(r,True)
4102	elif r < 0: #a column pick
4103	mapPeaks = data['Map Peaks']
4104	c = event.GetCol()
4105	if colLabels[c] == 'mag':
4106	mapPeaks = G2mth.sortArray(mapPeaks,0,reverse=True)
4107	elif colLabels[c] == 'dzero':
4108	mapPeaks = G2mth.sortArray(mapPeaks,4)
4109	else:
4110	return
4111	data['Map Peaks'] = mapPeaks
4112	wx.CallAfter(FillMapPeaksGrid)
4113	G2plt.PlotStructure(G2frame,data)
4114
4115	G2frame.dataFrame.setSizePosLeft([450,300])
4116	G2frame.dataFrame.SetStatusText('')
4117	if 'Map Peaks' in data:
4118	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4119	mapPeaks = data['Map Peaks']
4120	rowLabels = []
4121	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4122	colLabels = ['mag','x','y','z','dzero']
4123	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4124	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4125	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4126	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4127	for r in range(MapPeaks.GetNumberRows()):
4128	for c in range(MapPeaks.GetNumberCols()):
4129	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4130	MapPeaks.SetMargins(0,0)
4131	MapPeaks.AutoSizeColumns(False)
4132
4133	def OnPeaksMove(event):
4134	if 'Map Peaks' in data:
4135	mapPeaks = data['Map Peaks']
4136	Ind = MapPeaks.GetSelectedRows()
4137	for ind in Ind:
4138	x,y,z,d = mapPeaks[ind][1:]
4139	AtomAdd(x,y,z,'C')
4140
4141	def OnPeaksClear(event):
4142	data['Map Peaks'] = []
4143	FillMapPeaksGrid()
4144	G2plt.PlotStructure(G2frame,data)
4145
4146	def OnPeaksDelete(event):
4147	if 'Map Peaks' in data:
4148	mapPeaks = data['Map Peaks']
4149	Ind = MapPeaks.GetSelectedRows()
4150	Ind.sort()
4151	Ind.reverse()
4152	for ind in Ind:
4153	mapPeaks = np.delete(mapPeaks,ind,0)
4154	data['Map Peaks'] =