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source: trunk/GSASIIphsGUI.py @ 857

Last change on this file since 857 was 857, checked in by vondreele, 11 years ago
fix Uiso & Uij atom editing for atoms in rigid bodies
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 205.8 KB

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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-02-24 15:31:41 +0000 (Sun, 24 Feb 2013) $
5	# $Author: vondreele $
6	# $Revision: 857 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 857 2013-02-24 15:31:41Z vondreele $
9	########### SVN repository information ###################
10	import wx
11	import wx.grid as wg
12	import wx.lib.gridmovers as wgmove
13	import wx.wizard as wz
14	import matplotlib as mpl
15	import math
16	import copy
17	import time
18	import sys
19	import random as ran
20	import cPickle
21	import GSASIIpath
22	GSASIIpath.SetVersionNumber("$Revision: 857 $")
23	import GSASIIlattice as G2lat
24	import GSASIIspc as G2spc
25	import GSASIIElem as G2elem
26	import GSASIIElemGUI as G2elemGUI
27	import GSASIIddataGUI as G2ddG
28	import GSASIIplot as G2plt
29	import GSASIIgrid as G2gd
30	import GSASIIIO as G2IO
31	import GSASIIstruct as G2str
32	import GSASIImath as G2mth
33	import GSASIIpwd as G2pwd
34	import numpy as np
35	import numpy.linalg as nl
36	import numpy.ma as ma
37
38	VERY_LIGHT_GREY = wx.Colour(235,235,235)
39	WHITE = wx.Colour(255,255,255)
40	BLACK = wx.Colour(0,0,0)
41	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
42	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
43	# trig functions in degrees
44	sind = lambda x: np.sin(x*np.pi/180.)
45	tand = lambda x: np.tan(x*np.pi/180.)
46	cosd = lambda x: np.cos(x*np.pi/180.)
47	asind = lambda x: 180.*np.arcsin(x)/np.pi
48	acosd = lambda x: 180.*np.arccos(x)/np.pi
49
50	def UpdatePhaseData(G2frame,Item,data,oldPage):
51
52	#patch
53	if 'RBModels' not in data:
54	data['RBModels'] = {}
55	#end patch
56
57	global rbAtmDict
58	rbAtmDict = {}
59	if G2frame.dataDisplay:
60	G2frame.dataDisplay.Destroy()
61	PhaseName = G2frame.PatternTree.GetItemText(Item)
62	G2gd.SetDataMenuBar(G2frame)
63	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
64	G2frame.dataFrame.CreateStatusBar()
65	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
66
67	def SetupGeneral():
68	generalData = data['General']
69	atomData = data['Atoms']
70	generalData['AtomTypes'] = []
71	generalData['Isotopes'] = {}
72	# various patches
73	if 'Isotope' not in generalData:
74	generalData['Isotope'] = {}
75	if 'Data plot type' not in generalData:
76	generalData['Data plot type'] = 'Mustrain'
77	if 'POhkl' not in generalData:
78	generalData['POhkl'] = [0,0,1]
79	if 'Map' not in generalData:
80	generalData['Map'] = mapDefault
81	if 'Flip' not in generalData:
82	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
83	'k-factor':0.1,'k-Max':20.}
84	if 'doPawley' not in generalData:
85	generalData['doPawley'] = False
86	if 'Pawley dmin' not in generalData:
87	generalData['Pawley dmin'] = 1.0
88	if 'Pawley neg wt' not in generalData:
89	generalData['Pawley neg wt'] = 0.0
90	if 'MCSA controls' not in generalData:
91	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.0,0.001,0.90,1000],
92	'dmin':2.0,'Algolrithm':'Normal','Jump coeff':[0.95,0.5]} #'Normal','Random jump','Tremayne jump'
93	# end of patches
94	generalData['NoAtoms'] = {}
95	generalData['BondRadii'] = []
96	generalData['AngleRadii'] = []
97	generalData['vdWRadii'] = []
98	generalData['AtomMass'] = []
99	generalData['Color'] = []
100	generalData['Mydir'] = G2frame.dirname
101	cx,ct,cs,cia = [3,1,7,9]
102	if generalData['Type'] =='macromolecular':
103	cx,ct,cs,cia = [6,4,10,12]
104	generalData['AtomPtrs'] = [cx,ct,cs,cia]
105	for atom in atomData:
106	atom[ct] = atom[ct].lower().capitalize() #force to standard form
107	if generalData['AtomTypes'].count(atom[ct]):
108	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
109	elif atom[ct] != 'UNK':
110	Info = G2elem.GetAtomInfo(atom[ct])
111	generalData['AtomTypes'].append(atom[ct])
112	generalData['Z'] = Info['Z']
113	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
114	generalData['BondRadii'].append(Info['Drad'])
115	generalData['AngleRadii'].append(Info['Arad'])
116	generalData['vdWRadii'].append(Info['Vdrad'])
117	if atom[ct] in generalData['Isotope']:
118	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
119	else:
120	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
121	generalData['AtomMass'].append(Info['Mass'])
122	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
123	generalData['Color'].append(Info['Color'])
124	F000X = 0.
125	F000N = 0.
126	for i,elem in enumerate(generalData['AtomTypes']):
127	F000X += generalData['NoAtoms'][elem]*generalData['Z']
128	isotope = generalData['Isotope'][elem]
129	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
130	generalData['F000X'] = F000X
131	generalData['F000N'] = F000N
132
133
134	################################################################################
135	##### General phase routines
136	################################################################################
137
138	def UpdateGeneral():
139
140	''' default dictionary structure for phase data: (taken from GSASII.py)
141	'General':{
142	'Name':PhaseName
143	'Type':'nuclear'
144	'SGData':SGData
145	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
146	'AtomPtrs':[]
147	'Histogram list':['',]
148	'Pawley dmin':1.0,
149	'Pawley neg wt':0.0}
150	'Atoms':[]
151	'Drawing':{}
152	'''
153
154	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
155	SetupGeneral()
156	generalData = data['General']
157	Map = generalData['Map']
158	Flip = generalData['Flip']
159	MCSA = generalData['MCSA controls']
160	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
161
162	def NameSizer():
163
164	def OnPhaseName(event):
165	oldName = generalData['Name']
166	generalData['Name'] = NameTxt.GetValue()
167	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
168	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
169	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
170	#Hmm, need to change phase name key in Reflection Lists for each histogram
171
172	def OnPhaseType(event):
173	if not generalData['AtomTypes']: #can change only if no atoms!
174	generalData['Type'] = TypeTxt.GetValue()
175	wx.CallAfter(UpdateGeneral)
176	else:
177	TypeTxt.SetValue(generalData['Type'])
178
179	def OnSpaceGroup(event):
180	SpcGp = SGTxt.GetValue()
181	SGErr,SGData = G2spc.SpcGroup(SpcGp)
182	# try a lookup on the user-supplied name
183	if SGErr:
184	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
185	if SpGrpNorm:
186	E,SGData = G2spc.SpcGroup(SpGrpNorm)
187	if not E: SGErr = False
188	if SGErr:
189	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
190	SGTxt.SetValue(generalData['SGData']['SpGrp'])
191	msg = 'Space Group Error'
192	Style = wx.ICON_EXCLAMATION
193	else:
194	text = G2spc.SGPrint(SGData)
195	generalData['SGData'] = SGData
196	msg = 'Space Group Information'
197	Style = wx.ICON_INFORMATION
198	Text = ''
199	for line in text:
200	Text += line+'\n'
201	wx.MessageBox(Text,caption=msg,style=Style)
202	# dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
203	wx.CallAfter(UpdateGeneral)
204
205	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
206	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
207	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
208	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
209	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
210	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
211	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
212	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=phaseTypes,
213	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
214	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
215	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
216	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
217	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
218	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
219	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
220	return nameSizer
221
222	def CellSizer():
223
224	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
225	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
226	[['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])],
227	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
228	[True,True,True,False],[0,1,2,0])],
229	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
230	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
231	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
232	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
233	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
234	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
235	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
236	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
237	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
238
239	def OnCellRef(event):
240	generalData['Cell'][0] = cellRef.GetValue()
241
242	def OnCellChange(event):
243	SGData = generalData['SGData']
244	laue = SGData['SGLaue']
245	if laue == '2/m':
246	laue += SGData['SGUniq']
247	cell = generalData['Cell']
248	Obj = event.GetEventObject()
249	ObjId = cellList.index(Obj.GetId())
250	try:
251	value = max(1.0,float(Obj.GetValue()))
252	except ValueError:
253	if ObjId < 3: #bad cell edge - reset
254	value = controls[6+ObjId]
255	else: #bad angle
256	value = 90.
257	if laue in ['m3','m3m']:
258	cell[1] = cell[2] = cell[3] = value
259	cell[4] = cell[5] = cell[6] = 90.0
260	Obj.SetValue("%.5f"%(cell[1]))
261	elif laue in ['3R','3mR']:
262	if ObjId == 0:
263	cell[1] = cell[2] = cell[3] = value
264	Obj.SetValue("%.5f"%(cell[1]))
265	else:
266	cell[4] = cell[5] = cell[6] = value
267	Obj.SetValue("%.5f"%(cell[4]))
268	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
269	cell[4] = cell[5] = 90.
270	cell[6] = 120.
271	if laue in ['4/m','4/mmm']:
272	cell[6] = 90.
273	if ObjId == 0:
274	cell[1] = cell[2] = value
275	Obj.SetValue("%.5f"%(cell[1]))
276	else:
277	cell[3] = value
278	Obj.SetValue("%.5f"%(cell[3]))
279	elif laue in ['mmm']:
280	cell[ObjId+1] = value
281	cell[4] = cell[5] = cell[6] = 90.
282	Obj.SetValue("%.5f"%(cell[ObjId+1]))
283	elif laue in ['2/m'+'a']:
284	cell[5] = cell[6] = 90.
285	if ObjId != 3:
286	cell[ObjId+1] = value
287	Obj.SetValue("%.5f"%(cell[ObjId+1]))
288	else:
289	cell[4] = value
290	Obj.SetValue("%.3f"%(cell[4]))
291	elif laue in ['2/m'+'b']:
292	cell[4] = cell[6] = 90.
293	if ObjId != 3:
294	cell[ObjId+1] = value
295	Obj.SetValue("%.5f"%(cell[ObjId+1]))
296	else:
297	cell[5] = value
298	Obj.SetValue("%.3f"%(cell[5]))
299	elif laue in ['2/m'+'c']:
300	cell[5] = cell[6] = 90.
301	if ObjId != 3:
302	cell[ObjId+1] = value
303	Obj.SetValue("%.5f"%(cell[ObjId+1]))
304	else:
305	cell[6] = value
306	Obj.SetValue("%.3f"%(cell[6]))
307	else:
308	cell[ObjId+1] = value
309	if ObjId < 3:
310	Obj.SetValue("%.5f"%(cell[1+ObjId]))
311	else:
312	Obj.SetValue("%.3f"%(cell[1+ObjId]))
313	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
314	volVal.SetValue("%.3f"%(cell[7]))
315	density,mattCoeff = G2mth.getDensity(generalData)
316	if denSizer:
317	denSizer[1].SetValue('%.3f'%(density))
318	if denSizer[2]:
319	denSizer[2].SetValue('%.3f'%(mattCoeff))
320	generalData['Cell'] = cell
321
322	cell = generalData['Cell']
323	laue = generalData['SGData']['SGLaue']
324	if laue == '2/m':
325	laue += generalData['SGData']['SGUniq']
326	for cellGUI in cellGUIlist:
327	if laue in cellGUI[0]:
328	useGUI = cellGUI
329	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
330	if PWDR:
331	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
332	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
333	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
334	cellRef.SetValue(cell[0])
335	cellList = []
336	for txt,fmt,ifEdit,Id in useGUI[2]:
337	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
338	if ifEdit: #a,b,c,etc.
339	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
340	style=wx.TE_PROCESS_ENTER)
341	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
342	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
343	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
344	cellList.append(cellVal.GetId())
345	else: #volume
346	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
347	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
348	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
349	return cellSizer
350
351	def ElemSizer():
352
353	def OnIsotope(event):
354	Obj = event.GetEventObject()
355	item = Indx[Obj.GetId()]
356	isotope = Obj.GetValue()
357	generalData['Isotope'][item] = isotope
358	indx = generalData['AtomTypes'].index(item)
359	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
360	density,mattCoeff = G2mth.getDensity(generalData)
361	denSizer[1].SetValue('%.3f'%(density))
362	if denSizer[2]:
363	denSizer[2].SetValue('%.3f'%(mattCoeff))
364
365	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
366	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
367	for elem in generalData['AtomTypes']:
368	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
369	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
370	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
371	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
372	for elem in generalData['AtomTypes']:
373	choices = generalData['Isotopes'][elem].keys()
374	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
375	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
376	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
377	Indx[isoSel.GetId()] = elem
378	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
379	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
380	for elem in generalData['AtomTypes']:
381	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
382	style=wx.TE_READONLY)
383	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
384	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
385	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
386	for wt in generalData['AtomMass']:
387	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
388	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
389	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
390	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
391	for rad in generalData['BondRadii']:
392	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
393	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
394	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
395	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
396	for rad in generalData['AngleRadii']:
397	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
398	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
399	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
400	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
401	for rad in generalData['vdWRadii']:
402	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
403	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
404	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
405	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
406	for R,G,B in generalData['Color']:
407	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
408	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
409	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
410	return elemSizer
411
412	def DenSizer():
413
414	mass = G2mth.getMass(generalData)
415	density,mattCoeff = G2mth.getDensity(generalData)
416	denSizer = wx.BoxSizer(wx.HORIZONTAL)
417	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
418	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
419	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
420	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
421	mattTxt = None
422	if generalData['Type'] == 'macromolecular' and mass > 0.0:
423	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
424	0,wx.ALIGN_CENTER_VERTICAL)
425	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
426	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
427	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
428	return denSizer,denTxt,mattTxt
429
430	def PawleySizer():
431
432	def OnPawleyRef(event):
433	generalData['doPawley'] = pawlRef.GetValue()
434
435	def OnPawleyVal(event):
436	try:
437	dmin = float(pawlVal.GetValue())
438	if 0.25 <= dmin <= 20.:
439	generalData['Pawley dmin'] = dmin
440	except ValueError:
441	pass
442	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
443
444	def OnPawleyNegWt(event):
445	try:
446	wt = float(pawlNegWt.GetValue())
447	if 0. <= wt <= 1.:
448	generalData['Pawley neg wt'] = wt
449	except ValueError:
450	pass
451	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
452
453	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
454	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
455	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
456	pawlRef.SetValue(generalData['doPawley'])
457	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
458	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
459	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
460	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
461	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
462	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
463	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
464	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
465	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
466	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
467	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
468	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
469	return pawleySizer
470
471	def MapSizer():
472
473	def OnMapType(event):
474	Map['MapType'] = mapType.GetValue()
475
476	def OnRefList(event):
477	Map['RefList'] = refList.GetValue()
478
479	def OnResVal(event):
480	try:
481	res = float(mapRes.GetValue())
482	if 0.25 <= res <= 20.:
483	Map['Resolution'] = res
484	except ValueError:
485	pass
486	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
487
488	def OnCutOff(event):
489	try:
490	res = float(cutOff.GetValue())
491	if 10.0 <= res <= 100.:
492	Map['cutOff'] = res
493	except ValueError:
494	pass
495	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
496
497	#patch
498	if 'cutOff' not in Map:
499	Map['cutOff'] = 100.0
500	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson']
501	refList = data['Histograms'].keys()
502	if not generalData['AtomTypes']:
503	mapTypes = ['Patterson',]
504	Map['MapType'] = 'Patterson'
505	mapSizer = wx.BoxSizer(wx.VERTICAL)
506	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
507	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
508	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
509	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
510	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
511	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
512	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
513	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
514	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
515	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
516	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
517	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
518	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
519	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
520	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
521	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
522	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
523	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
524	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
525	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
526	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
527	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
528	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
529	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
530	return mapSizer
531
532	def FlipSizer():
533	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
534
535	def OnRefList(event):
536	Flip['RefList'] = refList.GetValue()
537
538	def OnNormElem(event):
539	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
540	if PE.ShowModal() == wx.ID_OK:
541	Flip['Norm element'] = PE.Elem.strip()
542	normElem.SetLabel(Flip['Norm element'])
543	PE.Destroy()
544
545	def OnResVal(event):
546	try:
547	res = float(flipRes.GetValue())
548	if 0.25 <= res <= 20.:
549	Flip['Resolution'] = res
550	except ValueError:
551	pass
552	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
553
554	def OnkFactor(event):
555	try:
556	res = float(kFactor.GetValue())
557	if 0.1 <= res <= 1.2:
558	Flip['k-factor'] = res
559	except ValueError:
560	pass
561	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
562
563	def OnkMax(event):
564	try:
565	res = float(kMax.GetValue())
566	if res >= 10.:
567	Flip['k-Max'] = res
568	except ValueError:
569	pass
570	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
571
572	refList = data['Histograms'].keys()
573	flipSizer = wx.BoxSizer(wx.VERTICAL)
574	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
575	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
576	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
577	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
578	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
579	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
580	lineSizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
581	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
582	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
583	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
584	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
585	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
586	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
587	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
588	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
589	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
590	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
591	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
592	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
593	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
594	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
595	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
596	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
597	kMax = wx.TextCtrl(dataDisplay,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
598	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
599	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
600	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
601	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
602	return flipSizer
603
604	def MCSASizer():
605	Ind = {}
606
607	def OnRefList(event):
608	MCSA['Data source'] = refList.GetValue()
609
610	def OnDmin(event):
611	try:
612	val = float(dmin.GetValue())
613	if 1.0 <= val < 5.0:
614	MCSA['dmin'] = val
615	except ValueError:
616	pass
617	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
618
619	def OnAlist(event):
620	MCSA['Algolrithm'] = Alist.GetValue()
621	if 'Tremayne' in MCSA['Algolrithm']:
622	wx.CallAfter(UpdateGeneral)
623
624	def OnAjump(event):
625	Obj = event.GetEventObject()
626	ind = Indx[Obj.GetId()]
627	try:
628	val = float(Obj.GetValue())
629	if .0 <= val <= 1.0:
630	MCSA['Jump coeff'][ind] = val
631	except ValueError:
632	pass
633	Obj.SetValue("%.3f"%(MCSA['Jump coeff'][ind])) #reset in case of error
634
635	def OnAnneal(event):
636	Obj = event.GetEventObject()
637	ind,fmt = Indx[Obj.GetId()]
638	if ind < 3:
639	try:
640	val = float(Obj.GetValue())
641	if .0 <= val:
642	MCSA['Annealing'][ind] = val
643	except ValueError:
644	pass
645	else:
646	try:
647	val = int(Obj.GetValue())
648	if 1 <= val:
649	MCSA['Annealing'][3] = val
650	except ValueError:
651	pass
652
653	Obj.SetValue(fmt%(MCSA['Annealing'][ind])) #reset in case of error
654
655	refList = []
656	if len(data['Pawley ref']):
657	refList = ['Pawley reflections']
658	for item in data['Histograms'].keys():
659	if 'HKLF' in item:
660	refList.append(item)
661	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
662	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
663	lineSizer.Add(wx.StaticText(dataDisplay,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
664	refList = wx.ComboBox(dataDisplay,-1,value=MCSA['Data source'],choices=refList,
665	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
666	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
667	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
668	lineSizer.Add(wx.StaticText(dataDisplay,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
669	dmin = wx.TextCtrl(dataDisplay,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
670	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
671	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
672	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
673	mcsaSizer.Add(lineSizer)
674	mcsaSizer.Add((5,5),)
675	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
676	Achoice = ['Normal','Random jump','Tremayne jump']
677	line2Sizer.Add(wx.StaticText(dataDisplay,label=' MC/SA algorithm: '),0,wx.ALIGN_CENTER_VERTICAL)
678	Alist = wx.ComboBox(dataDisplay,-1,value=MCSA['Algolrithm'],choices=Achoice,
679	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
680	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
681	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
682	if 'Tremayne' in MCSA['Algolrithm']:
683	for i,name in enumerate([' A-jump: ',' B-jump: ']):
684	line2Sizer.Add(wx.StaticText(dataDisplay,label=name),0,wx.ALIGN_CENTER_VERTICAL)
685	Ajump = wx.TextCtrl(dataDisplay,-1,value='%.3f'%(MCSA['Jump coeff'][i]),style=wx.TE_PROCESS_ENTER)
686	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
687	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
688	Indx[Ajump.GetId()] = i
689	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
690	mcsaSizer.Add(line2Sizer)
691	mcsaSizer.Add((5,5),)
692	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
693	line3Sizer.Add(wx.StaticText(dataDisplay,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
694	names = [' Start temp: ',' Final temp: ',' Slope: ',' No. trials: ']
695	fmts = ['%.1f','%.5f','%.2f','%d']
696	for i,[name,fmt] in enumerate(zip(names,fmts)):
697	line3Sizer.Add(wx.StaticText(dataDisplay,label=name),0,wx.ALIGN_CENTER_VERTICAL)
698	anneal = wx.TextCtrl(dataDisplay,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
699	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
700	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
701	Indx[anneal.GetId()] = [i,fmt]
702	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
703	mcsaSizer.Add(line3Sizer)
704	return mcsaSizer
705
706	General.DestroyChildren()
707	dataDisplay = wx.Panel(General)
708	mainSizer = wx.BoxSizer(wx.VERTICAL)
709	mainSizer.Add((5,5),0)
710	mainSizer.Add(NameSizer(),0)
711	mainSizer.Add((5,5),0)
712	mainSizer.Add(CellSizer(),0)
713	mainSizer.Add((5,5),0)
714
715	Indx = {}
716	denSizer = None
717	if len(generalData['AtomTypes']):
718	denSizer = DenSizer()
719	mainSizer.Add(denSizer[0])
720	mainSizer.Add((5,5),0)
721	mainSizer.Add(ElemSizer())
722	mainSizer.Add(wx.StaticText(dataDisplay,-1,150*'-'),0,)
723
724	mainSizer.Add(PawleySizer())
725	mainSizer.Add(wx.StaticText(dataDisplay,-1,150*'-'),0,)
726
727	mainSizer.Add(MapSizer())
728	mainSizer.Add(wx.StaticText(dataDisplay,-1,150*'-'),0,)
729
730	mainSizer.Add(FlipSizer())
731	mainSizer.Add(wx.StaticText(dataDisplay,-1,150*'-'),0,)
732
733	mainSizer.Add(MCSASizer())
734
735	dataDisplay.SetSizer(mainSizer)
736	Size = mainSizer.Fit(G2frame.dataFrame)
737	Size[1] += 35 #compensate for status bar
738	dataDisplay.SetSize(Size)
739	G2frame.dataFrame.SetStatusText('')
740	G2frame.dataFrame.setSizePosLeft(Size)
741
742	################################################################################
743	##### Atom routines
744	################################################################################
745
746	def FillAtomsGrid(Atoms):
747
748	G2frame.dataFrame.setSizePosLeft([700,300])
749	generalData = data['General']
750	atomData = data['Atoms']
751	DData = data['Drawing']
752	resRBData = data['RBModels'].get('Residue',[])
753	vecRBData = data['RBModels'].get('Vector',[])
754	rbAtmDict = {}
755	for rbObj in resRBData+vecRBData:
756	exclList = ['X' for i in range(len(rbObj['Ids']))]
757	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
758	if rbObj['ThermalMotion'][0] != 'None':
759	for id in rbObj['Ids']:
760	rbAtmDict[id] += 'U'
761	# exclList will be 'x' or 'xu' if TLS used in RB
762	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
763	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
764	if atomData:
765	for item in Items:
766	G2frame.dataFrame.AtomsMenu.Enable(item,True)
767	else:
768	for item in Items:
769	G2frame.dataFrame.AtomsMenu.Enable(item,False)
770	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
771	if 'showABC' in data['Drawing']:
772	for item in Items:
773	G2frame.dataFrame.AtomsMenu.Enable(item,True)
774	else:
775	for item in Items:
776	G2frame.dataFrame.AtomsMenu.Enable(item,False)
777
778	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
779	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
780	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
781	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
782	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
783	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
784	if generalData['Type'] == 'magnetic':
785	colLabels += ['Mx','My','Mz']
786	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
787	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
788	elif generalData['Type'] == 'macromolecular':
789	colLabels = ['res no','residue','chain'] + colLabels
790	Types = [wg.GRID_VALUE_STRING,
791	wg.GRID_VALUE_CHOICE+AAchoice,
792	wg.GRID_VALUE_STRING] + Types
793	elif generalData['Type'] == 'modulated':
794	Types += []
795	colLabels += []
796
797	def RefreshAtomGrid(event):
798
799	r,c = event.GetRow(),event.GetCol()
800	if r < 0 and c < 0:
801	for row in range(Atoms.GetNumberRows()):
802	Atoms.SelectRow(row,True)
803	if r < 0: #double click on col label! Change all atoms!
804	sel = -1
805	noSkip = True
806	if Atoms.GetColLabelValue(c) == 'refine':
807	Type = generalData['Type']
808	if Type in ['nuclear','macromolecular']:
809	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
810	elif Type in ['magnetic',]:
811	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
812	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
813	if dlg.ShowModal() == wx.ID_OK:
814	sel = dlg.GetSelections()
815	parms = ''
816	for x in sel:
817	parms += choice[x][0]
818	dlg.Destroy()
819	elif Atoms.GetColLabelValue(c) == 'I/A':
820	choice = ['Isotropic','Anisotropic']
821	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
822	if dlg.ShowModal() == wx.ID_OK:
823	sel = dlg.GetSelection()
824	parms = choice[sel][0]
825	dlg.Destroy()
826	elif Atoms.GetColLabelValue(c) == 'Type':
827	choice = generalData['AtomTypes']
828	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
829	if dlg.ShowModal() == wx.ID_OK:
830	sel = dlg.GetSelection()
831	parms = choice[sel]
832	noSkip = False
833	Atoms.ClearSelection()
834	for row in range(Atoms.GetNumberRows()):
835	if parms == atomData[row][c]:
836	Atoms.SelectRow(row,True)
837	dlg.Destroy()
838	SetupGeneral()
839	elif Atoms.GetColLabelValue(c) == 'residue':
840	choice = []
841	for r in range(Atoms.GetNumberRows()):
842	if str(atomData[r][c]) not in choice:
843	choice.append(str(atomData[r][c]))
844	choice.sort()
845	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
846	if dlg.ShowModal() == wx.ID_OK:
847	sel = dlg.GetSelection()
848	parms = choice[sel]
849	noSkip = False
850	Atoms.ClearSelection()
851	for row in range(Atoms.GetNumberRows()):
852	if parms == atomData[row][c]:
853	Atoms.SelectRow(row,True)
854	dlg.Destroy()
855	elif Atoms.GetColLabelValue(c) == 'res no':
856	choice = []
857	for r in range(Atoms.GetNumberRows()):
858	if str(atomData[r][c]) not in choice:
859	choice.append(str(atomData[r][c]))
860	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
861	if dlg.ShowModal() == wx.ID_OK:
862	sel = dlg.GetSelection()
863	parms = choice[sel]
864	noSkip = False
865	Atoms.ClearSelection()
866	for row in range(Atoms.GetNumberRows()):
867	if int(parms) == atomData[row][c]:
868	Atoms.SelectRow(row,True)
869	dlg.Destroy()
870	elif Atoms.GetColLabelValue(c) == 'chain':
871	choice = []
872	for r in range(Atoms.GetNumberRows()):
873	if atomData[r][c] not in choice:
874	choice.append(atomData[r][c])
875	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
876	if dlg.ShowModal() == wx.ID_OK:
877	sel = dlg.GetSelection()
878	parms = choice[sel]
879	noSkip = False
880	Atoms.ClearSelection()
881	for row in range(Atoms.GetNumberRows()):
882	if parms == atomData[row][c]:
883	Atoms.SelectRow(row,True)
884	dlg.Destroy()
885	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
886	pass #& then change all 'I' atoms
887	if sel >= 0 and noSkip:
888	ui = colLabels.index('U11')
889	us = colLabels.index('Uiso')
890	ss = colLabels.index('site sym')
891	for r in range(Atoms.GetNumberRows()):
892	ID = atomData[r][-1]
893	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
894	if parms == 'A': #'I' --> 'A'
895	Uiso = float(Atoms.GetCellValue(r,us))
896	sytsym = atomData[r][ss]
897	CSI = G2spc.GetCSuinel(sytsym)
898	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
899	atomData[r][us] = 0.0
900	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
901	for i in range(6):
902	ci = ui+i
903	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
904	if CSI[2][i]:
905	Atoms.SetCellStyle(r,ci,WHITE,False)
906	else: #'A' --> 'I'
907	Uij = atomData[r][ui:ui+6]
908	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
909	atomData[r][us] = Uiso
910	Atoms.SetCellStyle(r,us,WHITE,False)
911	for i in range(6):
912	ci = ui+i
913	atomData[r][ci] = 0.0
914	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
915	if not Atoms.IsReadOnly(r,c):
916	if Atoms.GetColLabelValue(c) == 'refine':
917	rbExcl = rbAtmDict.get(atomData[r][-1],'')
918	for excl in rbExcl:
919	atomData[r][c] = parms.replace(excl,'')
920	else:
921	atomData[r][c] = parms
922	if 'Atoms' in data['Drawing']:
923	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
924	wx.CallAfter(Paint)
925
926	def ChangeAtomCell(event):
927
928	def chkUij(Uij,CSI): #needs to do something!!!
929	return Uij
930
931	r,c = event.GetRow(),event.GetCol()
932	if r >= 0 and c >= 0:
933	ID = atomData[r][-1]
934	if Atoms.GetColLabelValue(c) in ['x','y','z']:
935	ci = colLabels.index('x')
936	XYZ = atomData[r][ci:ci+3]
937	if None in XYZ:
938	XYZ = [0,0,0]
939	SScol = colLabels.index('site sym')
940	Mulcol = colLabels.index('mult')
941	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
942	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
943	atomData[r][SScol] = Sytsym
944	atomData[r][Mulcol] = Mult
945	if atomData[r][colLabels.index('I/A')] == 'A':
946	ui = colLabels.index('U11')
947	CSI = G2spc.GetCSuinel(Sytsym)
948	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
949	for i in range(6):
950	ci = i+ui
951	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
952	if CSI[2][i]:
953	Atoms.SetCellStyle(r,ci,WHITE,False)
954	SetupGeneral()
955	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
956	if atomData[r][c] == 'I':
957	Uij = atomData[r][c+2:c+8]
958	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
959	Atoms.SetCellStyle(r,c+1,WHITE,False)
960	Atoms.SetCellTextColour(r,c+1,BLACK)
961	for i in range(6):
962	ci = i+colLabels.index('U11')
963	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
964	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
965	atomData[r][ci] = 0.0
966	else:
967	value = atomData[r][c+1]
968	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
969	atomData[r][c+1] = 0.0
970	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
971	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
972	for i in range(6):
973	ci = i+colLabels.index('U11')
974	atomData[r][ci] = value*CSI[3][i]
975	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
976	Atoms.SetCellTextColour(r,ci,BLACK)
977	if CSI[2][i]:
978	Atoms.SetCellStyle(r,ci,WHITE,False)
979	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
980	value = atomData[r][c]
981	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
982	iUij = CSI[0][c-colLabels.index('U11')]
983	for i in range(6):
984	if iUij == CSI[0][i]:
985	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
986	elif Atoms.GetColLabelValue(c) == 'refine':
987	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
988	if 'Atoms' in data['Drawing']:
989	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
990	wx.CallAfter(Paint)
991
992	def AtomTypeSelect(event):
993	r,c = event.GetRow(),event.GetCol()
994	if Atoms.GetColLabelValue(c) == 'Type':
995	PE = G2elemGUI.PickElement(G2frame)
996	if PE.ShowModal() == wx.ID_OK:
997	if PE.Elem != 'None':
998	atomData[r][c] = PE.Elem.strip()
999	name = atomData[r][c]
1000	if len(name) in [2,4]:
1001	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1002	else:
1003	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1004	PE.Destroy()
1005	SetupGeneral()
1006	wx.CallAfter(Paint)
1007	value = Atoms.GetCellValue(r,c)
1008	atomData[r][c] = value
1009	ID = atomData[r][-1]
1010	if 'Atoms' in data['Drawing']:
1011	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1012	SetupGeneral()
1013	else:
1014	event.Skip()
1015
1016	def RowSelect(event):
1017	r,c = event.GetRow(),event.GetCol()
1018	if not event.AltDown():
1019	Atoms.frm = -1
1020	G2frame.dataFrame.SetStatusText('')
1021	if r < 0 and c < 0:
1022	if Atoms.IsSelection():
1023	Atoms.ClearSelection()
1024	elif c < 0: #only row clicks
1025	if event.ControlDown():
1026	if r in Atoms.GetSelectedRows():
1027	Atoms.DeselectRow(r)
1028	else:
1029	Atoms.SelectRow(r,True)
1030	elif event.ShiftDown():
1031	indxs = Atoms.GetSelectedRows()
1032	Atoms.ClearSelection()
1033	ibeg = 0
1034	if indxs:
1035	ibeg = indxs[-1]
1036	for row in range(ibeg,r+1):
1037	Atoms.SelectRow(row,True)
1038	elif event.AltDown():
1039	if atomData[r][-1] in rbAtmDict:
1040	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1041	Atoms.frm = -1
1042	Atoms.ClearSelection()
1043	else:
1044	if Atoms.frm < 0: #pick atom to be moved
1045	Atoms.frm = r
1046	Atoms.SelectRow(r,True)
1047	n = colLabels.index('Name')
1048	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1049	else: #move it
1050	item = atomData.pop(Atoms.frm)
1051	atomData.insert(r,item)
1052	Atoms.frm = -1
1053	G2frame.dataFrame.SetStatusText('')
1054	wx.CallAfter(Paint)
1055	else:
1056	Atoms.ClearSelection()
1057	Atoms.SelectRow(r,True)
1058
1059	def ChangeSelection(event):
1060	r,c = event.GetRow(),event.GetCol()
1061	if r < 0 and c < 0:
1062	Atoms.ClearSelection()
1063	if c < 0:
1064	if r in Atoms.GetSelectedRows():
1065	Atoms.DeselectRow(r)
1066	else:
1067	Atoms.SelectRow(r,True)
1068	if r < 0:
1069	if c in Atoms.GetSelectedCols():
1070	Atoms.DeselectCol(c)
1071	else:
1072	Atoms.SelectCol(c,True)
1073
1074	def Paint():
1075
1076	table = []
1077	rowLabels = []
1078	for i,atom in enumerate(atomData):
1079	table.append(atom)
1080	rowLabels.append(str(i))
1081	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1082	Atoms.SetTable(atomTable, True)
1083	Atoms.frm = -1
1084	colType = colLabels.index('Type')
1085	colR = colLabels.index('refine')
1086	colSS = colLabels.index('site sym')
1087	colX = colLabels.index('x')
1088	colIA = colLabels.index('I/A')
1089	colU11 = colLabels.index('U11')
1090	colUiso = colLabels.index('Uiso')
1091	attr = wx.grid.GridCellAttr()
1092	attr.IncRef() #fix from Jim Hester
1093	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1094	for c in range(colX,colX+3):
1095	Atoms.SetColAttr(c, attr)
1096	for i in range(colU11-1,colU11+6):
1097	Atoms.SetColSize(i,50)
1098	for row in range(Atoms.GetNumberRows()):
1099	atId = atomData[row][-1]
1100	rbExcl = rbAtmDict.get(atId,'')
1101	if 'X' in rbExcl:
1102	for c in range(0,colX+3):
1103	if c != colR:
1104	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1105	Atoms.SetReadOnly(row,colType,True)
1106	Atoms.SetReadOnly(row,colSS,True) #site sym
1107	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1108	if Atoms.GetCellValue(row,colIA) == 'A':
1109	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1110	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1111	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1112	for i in range(6):
1113	ci = colU11+i
1114	Atoms.SetCellTextColour(row,ci,BLACK)
1115	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1116	if CSI[2][i] and 'U' not in rbExcl:
1117	Atoms.SetCellStyle(row,ci,WHITE,False)
1118	else:
1119	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1120	Atoms.SetCellTextColour(row,colUiso,BLACK)
1121	if 'U' in rbExcl:
1122	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1123	for i in range(6):
1124	ci = colU11+i
1125	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1126	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1127	Atoms.AutoSizeColumns(False)
1128
1129	SGData = data['General']['SGData']
1130	G2frame.dataFrame.SetStatusText('')
1131	if SGData['SGPolax']:
1132	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1133	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1134	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1135	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1136	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1137	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1138	Atoms.SetMargins(0,0)
1139	Paint()
1140
1141	def OnAtomAdd(event):
1142	AtomAdd(0,0,0)
1143	FillAtomsGrid(Atoms)
1144	event.StopPropagation()
1145
1146	def OnAtomViewAdd(event):
1147	try:
1148	drawData = data['Drawing']
1149	x,y,z = drawData['viewPoint'][0]
1150	AtomAdd(x,y,z)
1151	except:
1152	AtomAdd(0,0,0)
1153	FillAtomsGrid(Atoms)
1154	event.StopPropagation()
1155
1156	def AtomAdd(x,y,z,El='H',Name='UNK'):
1157	atomData = data['Atoms']
1158	generalData = data['General']
1159	Ncol = Atoms.GetNumberCols()
1160	atId = ran.randint(0,sys.maxint)
1161	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1162	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1163	if generalData['Type'] == 'macromolecular':
1164	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1165	elif generalData['Type'] == 'nuclear':
1166	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1167	elif generalData['Type'] == 'magnetic':
1168	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1169	SetupGeneral()
1170	if 'Atoms' in data['Drawing']:
1171	DrawAtomAdd(data['Drawing'],atomData[-1])
1172	G2plt.PlotStructure(G2frame,data)
1173
1174	def OnAtomInsert(event):
1175	AtomInsert(0,0,0)
1176	FillAtomsGrid(Atoms)
1177	event.StopPropagation()
1178
1179	def OnAtomViewInsert(event):
1180	if 'Drawing' in data:
1181	drawData = data['Drawing']
1182	x,y,z = drawData['viewPoint'][0]
1183	AtomAdd(x,y,z)
1184	FillAtomsGrid(Atoms)
1185	event.StopPropagation()
1186
1187	def OnRBAppend(event):
1188	rbData = G2frame.PatternTree.GetItemPyData(
1189	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1190	general = data['General']
1191	atomData = data['Atoms']
1192	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
1193	rbNames = {}
1194	for rbVec in rbData['Vector']:
1195	if rbVec != 'AtInfo':
1196	rbNames[rbData['Vector'][rbVec]['RBname']] = ['Vector',rbVec]
1197	for rbRes in rbData['Residue']:
1198	if rbRes != 'AtInfo':
1199	rbNames[rbData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
1200	if not rbNames:
1201	print '** ERROR - no rigid bodies defined **'
1202	return
1203
1204	def OnAtomMove(event):
1205	drawData = data['Drawing']
1206	atomData = data['Atoms']
1207	x,y,z = drawData['viewPoint'][0]
1208	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1209	cx = colLabels.index('x')
1210	indx = Atoms.GetSelectedRows()
1211	if len(indx) != 1:
1212	print '** ERROR - only one atom can be moved **'
1213	elif atomData[indx[0]][-1] in rbAtmDict:
1214	print '** ERROR - Atoms in rigid bodies can not be moved **'
1215	else:
1216	atomData[indx[0]][cx:cx+3] = [x,y,z]
1217	SetupGeneral()
1218	FillAtomsGrid(Atoms)
1219	ID = atomData[indx[0]][-1]
1220	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1221	G2plt.PlotStructure(G2frame,data)
1222	event.StopPropagation()
1223
1224	def DrawAtomsReplaceByID(drawingData,atom,ID):
1225	IDs = [ID,]
1226	atomData = drawingData['Atoms']
1227	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1228	for ind in indx:
1229	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1230
1231	def MakeDrawAtom(atom,oldatom=None):
1232	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1233	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1234	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1235	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1236	generalData = data['General']
1237	SGData = generalData['SGData']
1238	if generalData['Type'] == 'nuclear':
1239	if oldatom:
1240	opr = oldatom[5]
1241	if atom[9] == 'A':
1242	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1243	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1244	else:
1245	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1246	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1247	else:
1248	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1249	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1250	ct,cs = [1,8] #type & color
1251	elif generalData['Type'] == 'macromolecular':
1252	try:
1253	oneLetter = AA3letter.index(atom[1])
1254	except ValueError:
1255	oneLetter = -1
1256	atomInfo = [[atom[1].strip()+atom[0],]+
1257	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1258	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1259	ct,cs = [4,11] #type & color
1260	elif generalData['Type'] == 'magnetic':
1261	if oldatom:
1262	atomInfo = [atom[:2]+oldatom[3:]][0]
1263	else:
1264	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1265	ct,cs = [1,8] #type & color
1266	# elif generalData['Type'] == 'modulated':
1267	# ????? for future
1268	atNum = generalData['AtomTypes'].index(atom[ct])
1269	atomInfo[cs] = list(generalData['Color'][atNum])
1270	return atomInfo
1271
1272	def AtomInsert(x,y,z):
1273	indx = Atoms.GetSelectedRows()
1274	if indx:
1275	indx = indx[0]
1276	atomData = data['Atoms']
1277	generalData = data['General']
1278	Ncol = Atoms.GetNumberCols()
1279	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1280	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1281	atId = ran.randint(0,sys.maxint)
1282	if generalData['Type'] == 'macromolecular':
1283	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1284	elif generalData['Type'] == 'nuclear':
1285	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1286	elif generalData['Type'] == 'magnetic':
1287	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])
1288	SetupGeneral()
1289
1290	def AtomDelete(event):
1291	indx = Atoms.GetSelectedRows()
1292	IDs = []
1293	if indx:
1294	atomData = data['Atoms']
1295	indx.reverse()
1296	for ind in indx:
1297	atom = atomData[ind]
1298	if atom[-1] in rbAtmDict:
1299	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1300	else:
1301	IDs.append(atom[-1])
1302	del atomData[ind]
1303	if 'Atoms' in data['Drawing']:
1304	DrawAtomsDeleteByIDs(IDs)
1305	wx.CallAfter(FillAtomsGrid,Atoms)
1306	G2plt.PlotStructure(G2frame,data)
1307	SetupGeneral()
1308	event.StopPropagation()
1309
1310	def AtomRefine(event):
1311	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1312	c = colLabels.index('refine')
1313	indx = Atoms.GetSelectedRows()
1314	if indx:
1315	atomData = data['Atoms']
1316	generalData = data['General']
1317	Type = generalData['Type']
1318	if Type in ['nuclear','macromolecular']:
1319	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1320	elif Type == 'magnetic':
1321	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1322	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1323	if dlg.ShowModal() == wx.ID_OK:
1324	sel = dlg.GetSelections()
1325	parms = ''
1326	for x in sel:
1327	parms += choice[x][0]
1328	for r in indx:
1329	if not Atoms.IsReadOnly(r,c):
1330	atomData[r][c] = parms
1331	Atoms.ForceRefresh()
1332	dlg.Destroy()
1333
1334	def AtomModify(event):
1335	indx = Atoms.GetSelectedRows()
1336	if indx:
1337	atomData = data['Atoms']
1338	generalData = data['General']
1339	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1340	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1341	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1342	parm = ''
1343	if dlg.ShowModal() == wx.ID_OK:
1344	sel = dlg.GetSelection()
1345	parm = choices[sel]
1346	cid = colLabels.index(parm)
1347	dlg.Destroy()
1348	if parm in ['Type']:
1349	dlg = G2elemGUI.PickElement(G2frame)
1350	if dlg.ShowModal() == wx.ID_OK:
1351	if dlg.Elem not in ['None']:
1352	El = dlg.Elem.strip()
1353	for r in indx:
1354	if not Atoms.IsReadOnly(r,cid):
1355	atomData[r][cid] = El
1356	if len(El) in [2,4]:
1357	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1358	else:
1359	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1360	SetupGeneral()
1361	if 'Atoms' in data['Drawing']:
1362	for r in indx:
1363	ID = atomData[r][-1]
1364	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1365	FillAtomsGrid(Atoms)
1366	dlg.Destroy()
1367	elif parm in ['Name',]:
1368	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1369	wx.YES_NO \| wx.ICON_QUESTION)
1370	try:
1371	result = dlg.ShowModal()
1372	if result == wx.ID_YES:
1373	for r in indx:
1374	if not Atoms.IsReadOnly(r,cid+1):
1375	El = atomData[r][cid+1]
1376	if len(El) in [2,4]:
1377	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1378	else:
1379	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1380	FillAtomsGrid(Atoms)
1381	finally:
1382	dlg.Destroy()
1383
1384	elif parm in ['I/A']:
1385	choices = ['Isotropic','Anisotropic']
1386	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1387	if dlg.ShowModal() == wx.ID_OK:
1388	sel = dlg.GetSelection()
1389	parm = choices[sel][0]
1390	for r in indx:
1391	if not Atoms.IsReadOnly(r,cid):
1392	atomData[r][cid] = parm
1393	FillAtomsGrid(Atoms)
1394	dlg.Destroy()
1395	elif parm in ['frac','Uiso']:
1396	limits = [0.,1.]
1397	val = 1.0
1398	if parm in ['Uiso']:
1399	limits = [0.,0.25]
1400	val = 0.01
1401	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1402	if dlg.ShowModal() == wx.ID_OK:
1403	parm = dlg.GetValue()
1404	for r in indx:
1405	if not Atoms.IsReadOnly(r,cid):
1406	atomData[r][cid] = parm
1407	SetupGeneral()
1408	FillAtomsGrid(Atoms)
1409	dlg.Destroy()
1410	elif parm in ['x','y','z']:
1411	limits = [-1.,1.]
1412	val = 0.
1413	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1414	if dlg.ShowModal() == wx.ID_OK:
1415	parm = dlg.GetValue()
1416	for r in indx:
1417	if not Atoms.IsReadOnly(r,cid):
1418	atomData[r][cid] += parm
1419	SetupGeneral()
1420	FillAtomsGrid(Atoms)
1421	dlg.Destroy()
1422
1423	def AtomTransform(event):
1424	indx = Atoms.GetSelectedRows()
1425	if indx:
1426	generalData = data['General']
1427	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1428	cx = colLabels.index('x')
1429	cuia = colLabels.index('I/A')
1430	cuij = colLabels.index('U11')
1431	css = colLabels.index('site sym')
1432	atomData = data['Atoms']
1433	generalData = data['General']
1434	SGData = generalData['SGData']
1435	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1436	New = False
1437	try:
1438	if dlg.ShowModal() == wx.ID_OK:
1439	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1440	Cell = np.array(Cell)
1441	cent = SGData['SGCen'][Cent]
1442	M,T = SGData['SGOps'][Opr]
1443	for ind in indx:
1444	XYZ = np.array(atomData[ind][cx:cx+3])
1445	XYZ = np.inner(M,XYZ)+T
1446	if Inv:
1447	XYZ = -XYZ
1448	XYZ = XYZ+cent+Cell
1449	if Force:
1450	XYZ = G2spc.MoveToUnitCell(XYZ)
1451	if New:
1452	atom = copy.copy(atomData[ind])
1453	else:
1454	atom = atomData[ind]
1455	atom[cx:cx+3] = XYZ
1456	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1457	if atom[cuia] == 'A':
1458	Uij = atom[cuij:cuij+6]
1459	U = G2spc.Uij2U(Uij)
1460	U = np.inner(np.inner(M,U),M)
1461	Uij = G2spc.U2Uij(U)
1462	atom[cuij:cuij+6] = Uij
1463	if New:
1464	atomData.append(atom)
1465	finally:
1466	dlg.Destroy()
1467	Atoms.ClearSelection()
1468	if New:
1469	FillAtomsGrid(Atoms)
1470	else:
1471	Atoms.ForceRefresh()
1472
1473	def OnDistAngle(event):
1474	indx = Atoms.GetSelectedRows()
1475	Oxyz = []
1476	xyz = []
1477	DisAglData = {}
1478	DisAglCtls = {}
1479	if indx:
1480	generalData = data['General']
1481	DisAglData['OrigIndx'] = indx
1482	if 'DisAglCtls' in generalData:
1483	DisAglCtls = generalData['DisAglCtls']
1484	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1485	if dlg.ShowModal() == wx.ID_OK:
1486	DisAglCtls = dlg.GetData()
1487	dlg.Destroy()
1488	generalData['DisAglCtls'] = DisAglCtls
1489	atomData = data['Atoms']
1490	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1491	cx = colLabels.index('x')
1492	cn = colLabels.index('Name')
1493	for i,atom in enumerate(atomData):
1494	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1495	if i in indx:
1496	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1497	DisAglData['OrigAtoms'] = Oxyz
1498	DisAglData['TargAtoms'] = xyz
1499	generalData = data['General']
1500	DisAglData['SGData'] = generalData['SGData']
1501	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1502	if 'pId' in data:
1503	DisAglData['pId'] = data['pId']
1504	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1505	try:
1506	G2str.DistAngle(DisAglCtls,DisAglData)
1507	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1508	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1509
1510	################################################################################
1511	#Structure drawing GUI stuff
1512	################################################################################
1513
1514	def SetupDrawingData():
1515	generalData = data['General']
1516	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1517	atomData = data['Atoms']
1518	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1519	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1520	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1521	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1522	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1523	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1524	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1525	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1526	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1527	'bondList':{},'viewDir':[1,0,0]}
1528	V0 = np.array([0,0,1])
1529	V = np.inner(Amat,V0)
1530	V /= np.sqrt(np.sum(V**2))
1531	A = np.arccos(np.sum(V*V0))
1532	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1533	try:
1534	drawingData = data['Drawing']
1535	except KeyError:
1536	data['Drawing'] = {}
1537	drawingData = data['Drawing']
1538	if not drawingData: #fill with defaults if empty
1539	drawingData.update(defaultDrawing)
1540	if 'Zstep' not in drawingData:
1541	drawingData['Zstep'] = 0.5
1542	if 'contourLevel' not in drawingData:
1543	drawingData['contourLevel'] = 1.
1544	if 'viewDir' not in drawingData:
1545	drawingData['viewDir'] = [0,0,1]
1546	if 'Quaternion' not in drawingData:
1547	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1548	if 'showRigidBodies' not in drawingData:
1549	drawingData['showRigidBodies'] = True
1550	cx,ct,cs,ci = [0,0,0,0]
1551	if generalData['Type'] == 'nuclear':
1552	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1553	elif generalData['Type'] == 'macromolecular':
1554	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1555	elif generalData['Type'] == 'magnetic':
1556	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1557	# elif generalData['Type'] == 'modulated':
1558	# ????? for future
1559	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1560	if not drawingData.get('Atoms'):
1561	for atom in atomData:
1562	DrawAtomAdd(drawingData,atom)
1563	data['Drawing'] = drawingData
1564
1565	def DrawAtomAdd(drawingData,atom):
1566	drawingData['Atoms'].append(MakeDrawAtom(atom))
1567
1568	def OnRestraint(event):
1569	indx = drawAtoms.GetSelectedRows()
1570	restData = G2frame.PatternTree.GetItemPyData(
1571	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1572	drawingData = data['Drawing']
1573	generalData = data['General']
1574	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1575	cx,ct,cs,ci = drawingData['atomPtrs']
1576	atomData = drawingData['Atoms']
1577	atNames = []
1578	atXYZ = []
1579	atSymOp = []
1580	atIndx = []
1581	for item in indx:
1582	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1583	atSymOp.append(atomData[item][cs-1])
1584	atIndx.append(atomData[item][ci])
1585	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1586	try:
1587	bondData = restData[PhaseName]['Bond']
1588	except KeyError:
1589	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1590	restData[PhaseName] = {}
1591	restData[PhaseName]['Bond'] = bondData
1592	dist = G2mth.getRestDist(atXYZ,Amat)
1593	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1594	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1595	try:
1596	angleData = restData[PhaseName]['Angle']
1597	except KeyError:
1598	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1599	restData[PhaseName] = {}
1600	restData[PhaseName]['Angle'] = angleData
1601	angle = G2mth.getRestAngle(atXYZ,Amat)
1602	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1603	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1604	try:
1605	planeData = restData[PhaseName]['Plane']
1606	except KeyError:
1607	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1608	restData[PhaseName] = {}
1609	restData[PhaseName]['Plane'] = planeData
1610	plane = G2mth.getRestPlane(atXYZ,Amat)
1611	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1612	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1613	try:
1614	chiralData = restData[PhaseName]['Chiral']
1615	except KeyError:
1616	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1617	restData[PhaseName] = {}
1618	restData[PhaseName]['Chiral'] = chiralData
1619	volume = G2mth.getRestChiral(atXYZ,Amat)
1620	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1621	else:
1622	print '**** ERROR wrong number of atoms selected for this restraint'
1623	return
1624	G2frame.PatternTree.SetItemPyData(
1625	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1626
1627	def OnDefineRB(event):
1628	indx = drawAtoms.GetSelectedRows()
1629	indx.sort()
1630	RBData = G2frame.PatternTree.GetItemPyData(
1631	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1632	drawingData = data['Drawing']
1633	generalData = data['General']
1634	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1635	cx,ct,cs,ci = drawingData['atomPtrs']
1636	atomData = drawingData['Atoms']
1637	rbXYZ = []
1638	rbType = []
1639	atNames = []
1640	AtInfo = RBData['Residue']['AtInfo']
1641	for i,item in enumerate(indx):
1642	rbtype = atomData[item][ct]
1643	atNames.append(rbtype+str(i))
1644	rbType.append(rbtype)
1645	if rbtype not in AtInfo:
1646	Info = G2elem.GetAtomInfo(rbtype)
1647	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1648	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1649	rbXYZ = np.array(rbXYZ)
1650	rbXYZ -= rbXYZ[0]
1651	rbId = ran.randint(0,sys.maxint)
1652	rbName = 'UNKRB'
1653	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1654	'Edit rigid body name',rbName ,style=wx.OK)
1655	if dlg.ShowModal() == wx.ID_OK:
1656	rbName = dlg.GetValue()
1657	dlg.Destroy()
1658	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1659	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1660	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1661
1662	################################################################################
1663	##### Atom draw routines
1664	################################################################################
1665
1666	def UpdateDrawAtoms():
1667	G2frame.dataFrame.SetStatusText('')
1668	generalData = data['General']
1669	SetupDrawingData()
1670	drawingData = data['Drawing']
1671	cx,ct,cs,ci = drawingData['atomPtrs']
1672	atomData = drawingData['Atoms']
1673	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1674	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1675	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1676	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1677	labelChoice = [' ','type','name','number']
1678	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1679	if generalData['Type'] == 'macromolecular':
1680	colLabels = ['Residue','1-letter','Chain'] + colLabels
1681	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1682	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1683	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1684	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1685	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1686	# elif generalData['Type'] == 'modulated':
1687	# Types += []
1688	# colLabels += []
1689
1690	def RefreshAtomGrid(event):
1691
1692	def SetChoice(name,c,n=0):
1693	choice = []
1694	for r in range(len(atomData)):
1695	if n:
1696	srchStr = str(atomData[r][c][:n])
1697	else:
1698	srchStr = str(atomData[r][c])
1699	if srchStr not in choice:
1700	if n:
1701	choice.append(str(atomData[r][c][:n]))
1702	else:
1703	choice.append(str(atomData[r][c]))
1704	choice.sort()
1705
1706	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1707	if dlg.ShowModal() == wx.ID_OK:
1708	sel = dlg.GetSelections()
1709	parms = []
1710	for x in sel:
1711	parms.append(choice[x])
1712	noSkip = False
1713	drawAtoms.ClearSelection()
1714	drawingData['selectedAtoms'] = []
1715	for row in range(len(atomData)):
1716	test = atomData[row][c]
1717	if n:
1718	test = test[:n]
1719	if test in parms:
1720	drawAtoms.SelectRow(row,True)
1721	drawingData['selectedAtoms'].append(row)
1722	G2plt.PlotStructure(G2frame,data)
1723	dlg.Destroy()
1724
1725	r,c = event.GetRow(),event.GetCol()
1726	if r < 0 and c < 0:
1727	for row in range(drawAtoms.GetNumberRows()):
1728	drawingData['selectedAtoms'].append(row)
1729	drawAtoms.SelectRow(row,True)
1730	elif r < 0: #dclick on col label
1731	sel = -1
1732	Parms = False
1733	noSkip = True
1734	if drawAtoms.GetColLabelValue(c) == 'Style':
1735	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1736	if dlg.ShowModal() == wx.ID_OK:
1737	sel = dlg.GetSelection()
1738	parms = styleChoice[sel]
1739	for r in range(len(atomData)):
1740	atomData[r][c] = parms
1741	drawAtoms.SetCellValue(r,c,parms)
1742	FindBondsDraw()
1743	G2plt.PlotStructure(G2frame,data)
1744	dlg.Destroy()
1745	elif drawAtoms.GetColLabelValue(c) == 'Label':
1746	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1747	if dlg.ShowModal() == wx.ID_OK:
1748	sel = dlg.GetSelection()
1749	parms = labelChoice[sel]
1750	for r in range(len(atomData)):
1751	atomData[r][c] = parms
1752	drawAtoms.SetCellValue(r,c,parms)
1753	dlg.Destroy()
1754	elif drawAtoms.GetColLabelValue(c) == 'Color':
1755	dlg = wx.ColourDialog(G2frame)
1756	if dlg.ShowModal() == wx.ID_OK:
1757	color = dlg.GetColourData().GetColour()
1758	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1759	attr.SetReadOnly(True)
1760	attr.SetBackgroundColour(color)
1761	for r in range(len(atomData)):
1762	atomData[r][c] = color
1763	drawingData['Atoms'][r][c] = color
1764	drawAtoms.SetAttr(r,c,attr)
1765	UpdateDrawAtoms()
1766	dlg.Destroy()
1767	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1768	SetChoice('Residue',c,3)
1769	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1770	SetChoice('1-letter',c,1)
1771	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1772	SetChoice('Chain',c)
1773	elif drawAtoms.GetColLabelValue(c) == 'Name':
1774	SetChoice('Name',c)
1775	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1776	SetChoice('Name',c)
1777	elif drawAtoms.GetColLabelValue(c) == 'Type':
1778	SetChoice('Type',c)
1779	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1780	drawAtoms.ClearSelection()
1781	else:
1782	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1783	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1784	FindBondsDraw()
1785	elif drawAtoms.GetColLabelValue(c) == 'Color':
1786	dlg = wx.ColourDialog(G2frame)
1787	if dlg.ShowModal() == wx.ID_OK:
1788	color = dlg.GetColourData().GetColour()
1789	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1790	attr.SetReadOnly(True)
1791	attr.SetBackgroundColour(color)
1792	atomData[r][c] = color
1793	drawingData['Atoms'][r][c] = color
1794	drawAtoms.SetAttr(i,cs+2,attr)
1795	dlg.Destroy()
1796	UpdateDrawAtoms()
1797	G2plt.PlotStructure(G2frame,data)
1798
1799	def RowSelect(event):
1800	r,c = event.GetRow(),event.GetCol()
1801	if r < 0 and c < 0:
1802	if drawAtoms.IsSelection():
1803	drawAtoms.ClearSelection()
1804	elif c < 0: #only row clicks
1805	if event.ControlDown():
1806	if r in drawAtoms.GetSelectedRows():
1807	drawAtoms.DeselectRow(r)
1808	else:
1809	drawAtoms.SelectRow(r,True)
1810	elif event.ShiftDown():
1811	indxs = drawAtoms.GetSelectedRows()
1812	drawAtoms.ClearSelection()
1813	ibeg = 0
1814	if indxs:
1815	ibeg = indxs[-1]
1816	for row in range(ibeg,r+1):
1817	drawAtoms.SelectRow(row,True)
1818	else:
1819	drawAtoms.ClearSelection()
1820	drawAtoms.SelectRow(r,True)
1821	drawingData['selectedAtoms'] = []
1822	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1823	G2plt.PlotStructure(G2frame,data)
1824
1825	table = []
1826	rowLabels = []
1827	for i,atom in enumerate(drawingData['Atoms']):
1828	table.append(atom[:colLabels.index('I/A')+1])
1829	rowLabels.append(str(i))
1830
1831	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1832	drawAtoms.SetTable(atomTable, True)
1833	drawAtoms.SetMargins(0,0)
1834	drawAtoms.AutoSizeColumns(True)
1835	drawAtoms.SetColSize(colLabels.index('Style'),80)
1836	drawAtoms.SetColSize(colLabels.index('Color'),50)
1837	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1838	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1839	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1840	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1841	for i,atom in enumerate(drawingData['Atoms']):
1842	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1843	attr.SetReadOnly(True)
1844	attr.SetBackgroundColour(atom[cs+2])
1845	drawAtoms.SetAttr(i,cs+2,attr)
1846	drawAtoms.SetCellValue(i,cs+2,'')
1847	indx = drawingData['selectedAtoms']
1848	if indx:
1849	for r in range(len(atomData)):
1850	if r in indx:
1851	drawAtoms.SelectRow(r)
1852	for c in range(len(colLabels)):
1853	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1854	attr.SetReadOnly(True)
1855	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1856	if colLabels[c] not in ['Style','Label','Color']:
1857	drawAtoms.SetColAttr(c,attr)
1858	G2frame.dataFrame.setSizePosLeft([600,300])
1859
1860	FindBondsDraw()
1861	drawAtoms.ClearSelection()
1862	G2plt.PlotStructure(G2frame,data)
1863
1864	def DrawAtomStyle(event):
1865	indx = drawAtoms.GetSelectedRows()
1866	if indx:
1867	generalData = data['General']
1868	atomData = data['Drawing']['Atoms']
1869	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1870	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1871	if generalData['Type'] == 'macromolecular':
1872	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1873	'backbone','ribbons','schematic']
1874	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1875	if dlg.ShowModal() == wx.ID_OK:
1876	sel = dlg.GetSelection()
1877	parms = styleChoice[sel]
1878	for r in indx:
1879	atomData[r][cs] = parms
1880	drawAtoms.SetCellValue(r,cs,parms)
1881	dlg.Destroy()
1882	FindBondsDraw()
1883	drawAtoms.ClearSelection()
1884	G2plt.PlotStructure(G2frame,data)
1885
1886	def DrawAtomLabel(event):
1887	indx = drawAtoms.GetSelectedRows()
1888	if indx:
1889	generalData = data['General']
1890	atomData = data['Drawing']['Atoms']
1891	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1892	styleChoice = [' ','type','name','number']
1893	if generalData['Type'] == 'macromolecular':
1894	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1895	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1896	if dlg.ShowModal() == wx.ID_OK:
1897	sel = dlg.GetSelection()
1898	parms = styleChoice[sel]
1899	for r in indx:
1900	atomData[r][cs+1] = parms
1901	drawAtoms.SetCellValue(r,cs+1,parms)
1902	dlg.Destroy()
1903	drawAtoms.ClearSelection()
1904	G2plt.PlotStructure(G2frame,data)
1905
1906	def DrawAtomColor(event):
1907
1908	indx = drawAtoms.GetSelectedRows()
1909	if indx:
1910	if len(indx) > 1:
1911	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1912	else:
1913	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1914	generalData = data['General']
1915	atomData = data['Drawing']['Atoms']
1916	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1917	atmColors = []
1918	atmTypes = []
1919	for r in indx:
1920	if atomData[r][cs+2] not in atmColors:
1921	atmColors.append(atomData[r][cs+2])
1922	atmTypes.append(atomData[r][ct])
1923	if len(atmColors) > 16:
1924	break
1925	colors = wx.ColourData()
1926	colors.SetChooseFull(True)
1927	dlg = wx.ColourDialog(G2frame)
1928	if dlg.ShowModal() == wx.ID_OK:
1929	for i in range(len(atmColors)):
1930	atmColors[i] = dlg.GetColourData().GetColour()
1931	colorDict = dict(zip(atmTypes,atmColors))
1932	for r in indx:
1933	color = colorDict[atomData[r][ct]]
1934	atomData[r][cs+2] = color
1935	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1936	attr.SetBackgroundColour(color)
1937	drawAtoms.SetAttr(r,cs+2,attr)
1938	data['Drawing']['Atoms'][r][cs+2] = color
1939	drawAtoms.ClearSelection()
1940	dlg.Destroy()
1941	G2frame.dataFrame.SetStatusText('')
1942	G2plt.PlotStructure(G2frame,data)
1943
1944	def ResetAtomColors(event):
1945	generalData = data['General']
1946	atomData = data['Drawing']['Atoms']
1947	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1948	for atom in atomData:
1949	atNum = generalData['AtomTypes'].index(atom[ct])
1950	atom[cs+2] = list(generalData['Color'][atNum])
1951	UpdateDrawAtoms()
1952	drawAtoms.ClearSelection()
1953	G2plt.PlotStructure(G2frame,data)
1954
1955	def SetViewPoint(event):
1956	indx = drawAtoms.GetSelectedRows()
1957	if indx:
1958	atomData = data['Drawing']['Atoms']
1959	cx = data['Drawing']['atomPtrs'][0]
1960	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
1961	drawAtoms.ClearSelection() #do I really want to do this?
1962	G2plt.PlotStructure(G2frame,data)
1963
1964	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
1965	cx = data['Drawing']['atomPtrs'][0]
1966	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
1967	return False
1968	else:
1969	return True
1970
1971	def AddSymEquiv(event):
1972	indx = drawAtoms.GetSelectedRows()
1973	indx.sort()
1974	if indx:
1975	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
1976	cx = colLabels.index('x')
1977	cuia = colLabels.index('I/A')
1978	cuij = cuia+2
1979	atomData = data['Drawing']['Atoms']
1980	generalData = data['General']
1981	SGData = generalData['SGData']
1982	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
1983	try:
1984	if dlg.ShowModal() == wx.ID_OK:
1985	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1986	Cell = np.array(Cell)
1987	cent = SGData['SGCen'][Cent]
1988	M,T = SGData['SGOps'][Opr]
1989	for ind in indx:
1990	XYZ = np.array(atomData[ind][cx:cx+3])
1991	XYZ = np.inner(M,XYZ)+T
1992	if Inv:
1993	XYZ = -XYZ
1994	XYZ = XYZ+cent+Cell
1995	if Force:
1996	XYZ = G2spc.MoveToUnitCell(XYZ)
1997	if noDuplicate(XYZ,atomData):
1998	atom = copy.copy(atomData[ind])
1999	atom[cx:cx+3] = XYZ
2000	atomOp = atom[cx+3]
2001	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2002	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2003	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2004	if atom[cuia] == 'A':
2005	Uij = atom[cuij:cuij+6]
2006	U = G2spc.Uij2U(Uij)
2007	U = np.inner(np.inner(M,U),M)
2008	Uij = G2spc.U2Uij(U)
2009	atom[cuij:cuij+6] = Uij
2010	atomData.append(atom)
2011	finally:
2012	dlg.Destroy()
2013	UpdateDrawAtoms()
2014	drawAtoms.ClearSelection()
2015	G2plt.PlotStructure(G2frame,data)
2016
2017	def TransformSymEquiv(event):
2018	indx = drawAtoms.GetSelectedRows()
2019	indx.sort()
2020	if indx:
2021	atomData = data['Drawing']['Atoms']
2022	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2023	cx = colLabels.index('x')
2024	cuia = colLabels.index('I/A')
2025	cuij = cuia+2
2026	atomData = data['Drawing']['Atoms']
2027	generalData = data['General']
2028	SGData = generalData['SGData']
2029	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2030	try:
2031	if dlg.ShowModal() == wx.ID_OK:
2032	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2033	Cell = np.array(Cell)
2034	cent = SGData['SGCen'][Cent]
2035	M,T = SGData['SGOps'][Opr]
2036	for ind in indx:
2037	XYZ = np.array(atomData[ind][cx:cx+3])
2038	XYZ = np.inner(M,XYZ)+T
2039	if Inv:
2040	XYZ = -XYZ
2041	XYZ = XYZ+cent+Cell
2042	if Force:
2043	XYZ = G2spc.MoveToUnitCell(XYZ)
2044	atom = atomData[ind]
2045	atom[cx:cx+3] = XYZ
2046	atomOp = atom[cx+3]
2047	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2048	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2049	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2050	if atom[cuia] == 'A':
2051	Uij = atom[cuij:cuij+6]
2052	U = G2spc.Uij2U(Uij)
2053	U = np.inner(np.inner(M,U),M)
2054	Uij = G2spc.U2Uij(U)
2055	atom[cuij:cuij+6] = Uij
2056	data['Drawing']['Atoms'] = atomData
2057	finally:
2058	dlg.Destroy()
2059	UpdateDrawAtoms()
2060	drawAtoms.ClearSelection()
2061	G2plt.PlotStructure(G2frame,data)
2062
2063	def FillCoordSphere(event):
2064	generalData = data['General']
2065	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2066	radii = generalData['BondRadii']
2067	atomTypes = generalData['AtomTypes']
2068	try:
2069	indH = atomTypes.index('H')
2070	radii[indH] = 0.5
2071	except:
2072	pass
2073	indx = drawAtoms.GetSelectedRows()
2074	if indx:
2075	indx.sort()
2076	atomData = data['Drawing']['Atoms']
2077	numAtoms = len(atomData)
2078	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2079	generalData = data['General']
2080	SGData = generalData['SGData']
2081	cellArray = G2lat.CellBlock(1)
2082	wx.BeginBusyCursor()
2083	try:
2084	for ind in indx:
2085	atomA = atomData[ind]
2086	xyzA = np.array(atomA[cx:cx+3])
2087	indA = atomTypes.index(atomA[ct])
2088	for atomB in atomData[:numAtoms]:
2089	indB = atomTypes.index(atomB[ct])
2090	sumR = radii[indA]+radii[indB]
2091	xyzB = np.array(atomB[cx:cx+3])
2092	for xyz in cellArray+xyzB:
2093	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2094	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2095	if noDuplicate(xyz,atomData):
2096	oprB = atomB[cx+3]
2097	C = xyz-xyzB
2098	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2099	newAtom = atomB[:]
2100	newAtom[cx:cx+3] = xyz
2101	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2102	atomData.append(newAtom)
2103	finally:
2104	wx.EndBusyCursor()
2105	data['Drawing']['Atoms'] = atomData
2106	UpdateDrawAtoms()
2107	drawAtoms.ClearSelection()
2108	G2plt.PlotStructure(G2frame,data)
2109
2110	def FillUnitCell(event):
2111	indx = drawAtoms.GetSelectedRows()
2112	indx.sort()
2113	if indx:
2114	atomData = data['Drawing']['Atoms']
2115	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2116	cx = colLabels.index('x')
2117	cuia = colLabels.index('I/A')
2118	cuij = cuia+2
2119	generalData = data['General']
2120	SGData = generalData['SGData']
2121	wx.BeginBusyCursor()
2122	try:
2123	for ind in indx:
2124	atom = atomData[ind]
2125	XYZ = np.array(atom[cx:cx+3])
2126	if atom[cuia] == 'A':
2127	Uij = atom[cuij:cuij+6]
2128	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2129	for item in result:
2130	atom = copy.copy(atomData[ind])
2131	atom[cx:cx+3] = item[0]
2132	atom[cx+3] = str(item[2])+'+' \
2133	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2134	atom[cuij:cuij+6] = item[1]
2135	Opp = G2spc.Opposite(item[0])
2136	for xyz in Opp:
2137	if noDuplicate(xyz,atomData):
2138	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2139	cell = '1'+'+'+ \
2140	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2141	atom[cx:cx+3] = xyz
2142	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2143	atomData.append(atom[:])
2144	else:
2145	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2146	for item in result:
2147	atom = copy.copy(atomData[ind])
2148	atom[cx:cx+3] = item[0]
2149	atom[cx+3] = str(item[1])+'+' \
2150	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2151	Opp = G2spc.Opposite(item[0])
2152	for xyz in Opp:
2153	if noDuplicate(xyz,atomData):
2154	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2155	cell = '1'+'+'+ \
2156	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2157	atom[cx:cx+3] = xyz
2158	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2159	atomData.append(atom[:])
2160	data['Drawing']['Atoms'] = atomData
2161	finally:
2162	wx.EndBusyCursor()
2163	UpdateDrawAtoms()
2164	drawAtoms.ClearSelection()
2165	G2plt.PlotStructure(G2frame,data)
2166
2167	def FindBondsToo(): #works but slow for large structures - keep as reference
2168	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2169	atomData = data['Drawing']['Atoms']
2170	generalData = data['General']
2171	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2172	radii = generalData['BondRadii']
2173	atomTypes = generalData['AtomTypes']
2174	try:
2175	indH = atomTypes.index('H')
2176	radii[indH] = 0.5
2177	except:
2178	pass
2179	for atom in atomData:
2180	atom[-1] = []
2181	Atoms = []
2182	for i,atom in enumerate(atomData):
2183	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2184	for atomA in Atoms:
2185	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2186	for atomB in Atoms:
2187	Dx = atomB[1]-atomA[1]
2188	DX = np.inner(Amat,Dx)
2189	dist = np.sqrt(np.sum(DX**2))
2190	sumR = atomA[3]+atomB[3]
2191	if 0.5 < dist <= 0.85*sumR:
2192	i = atomA[0]
2193	if atomA[2] == 'polyhedra':
2194	atomData[i][-1].append(DX)
2195	elif atomB[1] != 'polyhedra':
2196	j = atomB[0]
2197	atomData[i][-1].append(Dx*atomA[3]/sumR)
2198	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2199
2200	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2201	import numpy.ma as ma
2202	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2203	hydro = data['Drawing']['showHydrogen']
2204	atomData = data['Drawing']['Atoms']
2205	generalData = data['General']
2206	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2207	radii = generalData['BondRadii']
2208	atomTypes = generalData['AtomTypes']
2209	try:
2210	indH = atomTypes.index('H')
2211	radii[indH] = 0.5
2212	except:
2213	pass
2214	for atom in atomData:
2215	atom[-2] = [] #clear out old bonds/polyhedra
2216	atom[-1] = []
2217	Indx = range(len(atomData))
2218	Atoms = []
2219	Styles = []
2220	Radii = []
2221	for atom in atomData:
2222	Atoms.append(np.array(atom[cx:cx+3]))
2223	Styles.append(atom[cs])
2224	try:
2225	if not hydro and atom[ct] == 'H':
2226	Radii.append(0.0)
2227	else:
2228	Radii.append(radii[atomTypes.index(atom[ct])])
2229	except ValueError: #changed atom type!
2230	Radii.append(0.20)
2231	Atoms = np.array(Atoms)
2232	Radii = np.array(Radii)
2233	IASR = zip(Indx,Atoms,Styles,Radii)
2234	for atomA in IASR:
2235	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2236	Dx = Atoms-atomA[1]
2237	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
2238	sumR = atomA[3]+Radii
2239	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2240	i = atomA[0]
2241	for j in IndB[0]:
2242	if Styles[i] == 'polyhedra':
2243	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2244	elif Styles[j] != 'polyhedra' and j > i:
2245	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2246	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2247	if Styles[i] == 'polyhedra':
2248	Bonds = atomData[i][-2]
2249	Faces = []
2250	if len(Bonds) > 2:
2251	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2252	for face in FaceGen:
2253	vol = nl.det(face)
2254	if abs(vol) > 1. or len(Bonds) == 3:
2255	if vol < 0.:
2256	face = [face[0],face[2],face[1]]
2257	face = np.array(face)
2258	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2259	norm = np.cross(face[1]-face[0],face[2]-face[0])
2260	norm /= np.sqrt(np.sum(norm**2))
2261	Faces.append([face,norm])
2262	atomData[i][-1] = Faces
2263
2264	def DrawAtomsDelete(event):
2265	indx = drawAtoms.GetSelectedRows()
2266	indx.sort()
2267	if indx:
2268	atomData = data['Drawing']['Atoms']
2269	indx.reverse()
2270	for ind in indx:
2271	del atomData[ind]
2272	UpdateDrawAtoms()
2273	drawAtoms.ClearSelection()
2274	G2plt.PlotStructure(G2frame,data)
2275	event.StopPropagation()
2276
2277	def OnReloadDrawAtoms(event):
2278	data['Drawing']['Atoms'] = []
2279	UpdateDrawAtoms()
2280	drawAtoms.ClearSelection()
2281	G2plt.PlotStructure(G2frame,data)
2282	event.StopPropagation()
2283
2284	def DrawAtomsDeleteByIDs(IDs):
2285	atomData = data['Drawing']['Atoms']
2286	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2287	indx.reverse()
2288	for ind in indx:
2289	del atomData[ind]
2290
2291	def ChangeDrawAtomsByIDs(colName,IDs,value):
2292	atomData = data['Drawing']['Atoms']
2293	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2294	if colName == 'Name':
2295	col = ct-1
2296	elif colName == 'Type':
2297	col = ct
2298	elif colName == 'I/A':
2299	col = cs
2300	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2301	for ind in indx:
2302	atomData[ind][col] = value
2303
2304	def OnDrawPlane(event):
2305	indx = drawAtoms.GetSelectedRows()
2306	if len(indx) < 4:
2307	print '**** ERROR - need 4+ atoms for plane calculation'
2308	return
2309	PlaneData = {}
2310	drawingData = data['Drawing']
2311	atomData = drawingData['Atoms']
2312	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2313	cx = colLabels.index('x')
2314	cn = colLabels.index('Name')
2315	xyz = []
2316	for i,atom in enumerate(atomData):
2317	if i in indx:
2318	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2319	generalData = data['General']
2320	PlaneData['Name'] = generalData['Name']
2321	PlaneData['Atoms'] = xyz
2322	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2323	G2str.BestPlane(PlaneData)
2324
2325	def OnDrawDistVP(event):
2326	# distance to view point
2327	indx = drawAtoms.GetSelectedRows()
2328	if not indx:
2329	print '***** ERROR - no atoms selected'
2330	return
2331	generalData = data['General']
2332	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2333	drawingData = data['Drawing']
2334	viewPt = np.array(drawingData['viewPoint'][0])
2335	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2336	atomDData = drawingData['Atoms']
2337	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2338	cx = colLabels.index('x')
2339	cn = colLabels.index('Name')
2340	for i in indx:
2341	atom = atomDData[i]
2342	Dx = np.array(atom[cx:cx+3])-viewPt
2343	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2344	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2345
2346	def OnDrawDAT(event):
2347	#distance, angle, torsion
2348	indx = drawAtoms.GetSelectedRows()
2349	if len(indx) not in [2,3,4]:
2350	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2351	return
2352	DATData = {}
2353	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2354	drawingData = data['Drawing']
2355	atomData = data['Atoms']
2356	atomDData = drawingData['Atoms']
2357	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2358	cx = colLabels.index('x')
2359	cn = colLabels.index('Name')
2360	cid = colLabels.index('I/A')+8
2361	xyz = []
2362	Oxyz = []
2363	DATData['Natoms'] = len(indx)
2364	for i in indx:
2365	atom = atomDData[i]
2366	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2367	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2368	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2369	DATData['Datoms'] = xyz
2370	DATData['Oatoms'] = Oxyz
2371	generalData = data['General']
2372	DATData['Name'] = generalData['Name']
2373	DATData['SGData'] = generalData['SGData']
2374	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2375	if 'pId' in data:
2376	DATData['pId'] = data['pId']
2377	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2378	G2str.DisAglTor(DATData)
2379
2380	################################################################################
2381	#### Draw Options page
2382	################################################################################
2383
2384	def UpdateDrawOptions():
2385	import copy
2386	import wx.lib.colourselect as wcs
2387	generalData = data['General']
2388	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2389	SetupDrawingData()
2390	drawingData = data['Drawing']
2391	if generalData['Type'] == 'nuclear':
2392	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2393	elif generalData['Type'] == 'macromolecular':
2394	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2395
2396	def SlopSizer():
2397
2398	def OnCameraPos(event):
2399	drawingData['cameraPos'] = cameraPos.GetValue()
2400	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2401	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2402	G2plt.PlotStructure(G2frame,data)
2403
2404	def OnZclip(event):
2405	drawingData['Zclip'] = Zclip.GetValue()
2406	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2407	G2plt.PlotStructure(G2frame,data)
2408
2409	def OnZstep(event):
2410	try:
2411	step = float(Zstep.GetValue())
2412	if not (0.01 <= step <= 1.0):
2413	raise ValueError
2414	except ValueError:
2415	step = drawingData['Zstep']
2416	drawingData['Zstep'] = step
2417	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2418
2419	def OnMoveZ(event):
2420	move = MoveZ.GetValue()*drawingData['Zstep']
2421	MoveZ.SetValue(0)
2422	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2423	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2424	VD /= np.sqrt(np.sum(VD**2))
2425	VP += move*VD
2426	VP = np.inner(Bmat,VP)
2427	drawingData['viewPoint'][0] = VP
2428	panel = dataDisplay.GetChildren()
2429	names = [child.GetName() for child in panel]
2430	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2431	G2plt.PlotStructure(G2frame,data)
2432
2433	def OnVdWScale(event):
2434	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2435	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2436	G2plt.PlotStructure(G2frame,data)
2437
2438	def OnEllipseProb(event):
2439	drawingData['ellipseProb'] = ellipseProb.GetValue()
2440	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2441	G2plt.PlotStructure(G2frame,data)
2442
2443	def OnBallScale(event):
2444	drawingData['ballScale'] = ballScale.GetValue()/100.
2445	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2446	G2plt.PlotStructure(G2frame,data)
2447
2448	def OnBondRadius(event):
2449	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2450	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2451	G2plt.PlotStructure(G2frame,data)
2452
2453	def OnContourLevel(event):
2454	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2455	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2456	G2plt.PlotStructure(G2frame,data)
2457
2458	def OnMapSize(event):
2459	drawingData['mapSize'] = mapSize.GetValue()/10.
2460	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2461	G2plt.PlotStructure(G2frame,data)
2462
2463
2464	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2465	slideSizer = wx.FlexGridSizer(7,2)
2466	slideSizer.AddGrowableCol(1,1)
2467
2468	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2469	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2470	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2471	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2472	cameraPos.SetRange(10,500)
2473	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2474	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2475
2476	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2477	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2478	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2479	Zclip.SetRange(1,99)
2480	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2481	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2482
2483	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2484	ZstepSizer.Add(wx.StaticText(dataDisplay,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2485	Zstep = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['Zstep']),
2486	style=wx.TE_PROCESS_ENTER)
2487	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2488	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2489	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2490	slideSizer.Add(ZstepSizer)
2491	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2492	MoveSizer.Add(wx.StaticText(dataDisplay,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2493	MoveZ = wx.SpinButton(dataDisplay,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2494	MoveZ.SetValue(0)
2495	MoveZ.SetRange(-1,1)
2496	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2497	MoveSizer.Add(MoveZ)
2498	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2499
2500	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2501	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2502	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2503	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2504	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2505
2506	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2507	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2508	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2509	ellipseProb.SetRange(1,99)
2510	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2511	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2512
2513	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2514	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2515	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2516	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2517	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2518
2519	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2520	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2521	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2522	bondRadius.SetRange(1,25)
2523	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2524	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2525
2526	if generalData['Map']['rhoMax']:
2527	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2528	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2529	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2530	contourLevel.SetRange(1,100)
2531	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2532	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2533	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2534	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2535	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2536	mapSize.SetRange(1,100)
2537	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2538	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2539
2540	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2541	slopSizer.Add((10,5),0)
2542	slopSizer.SetMinSize(wx.Size(350,10))
2543	return slopSizer
2544
2545	def ShowSizer():
2546
2547	def OnBackColor(event):
2548	drawingData['backColor'] = event.GetValue()
2549	G2plt.PlotStructure(G2frame,data)
2550
2551	def OnShowABC(event):
2552	drawingData['showABC'] = showABC.GetValue()
2553	G2plt.PlotStructure(G2frame,data)
2554
2555	def OnShowUnitCell(event):
2556	drawingData['unitCellBox'] = unitCellBox.GetValue()
2557	G2plt.PlotStructure(G2frame,data)
2558
2559	def OnShowHyd(event):
2560	drawingData['showHydrogen'] = showHydrogen.GetValue()
2561	FindBondsDraw()
2562	G2plt.PlotStructure(G2frame,data)
2563
2564	def OnShowRB(event):
2565	drawingData['showRigidBodies'] = showRB.GetValue()
2566	FindBondsDraw()
2567	G2plt.PlotStructure(G2frame,data)
2568
2569	def OnViewPoint(event):
2570	Obj = event.GetEventObject()
2571	viewPt = Obj.GetValue().split()
2572	try:
2573	VP = [float(viewPt[i]) for i in range(3)]
2574	except (ValueError,IndexError):
2575	VP = drawingData['viewPoint'][0]
2576	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2577	drawingData['viewPoint'][0] = VP
2578	G2plt.PlotStructure(G2frame,data)
2579
2580	def OnViewDir(event):
2581	Obj = event.GetEventObject()
2582	viewDir = Obj.GetValue().split()
2583	try:
2584	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2585	VD = np.array([float(viewDir[i]) for i in range(3)])
2586	VC = np.inner(Amat,VD)
2587	VC /= np.sqrt(np.sum(VC**2))
2588	V = np.array(drawingData['viewDir'])
2589	VB = np.inner(Amat,V)
2590	VB /= np.sqrt(np.sum(VB**2))
2591	VX = np.cross(VC,VB)
2592	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2593	QV = G2mth.AVdeg2Q(A,VX)
2594	Q = drawingData['Quaternion']
2595	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2596	except (ValueError,IndexError):
2597	VD = drawingData['viewDir']
2598	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2599	drawingData['viewDir'] = VD
2600	G2plt.PlotStructure(G2frame,data)
2601
2602	showSizer = wx.BoxSizer(wx.VERTICAL)
2603	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2604	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2605	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2606	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2607	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2608	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2609	VD = drawingData['viewDir']
2610	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2611	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2612	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2613	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2614	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2615	showSizer.Add(lineSizer)
2616	showSizer.Add((0,5),0)
2617
2618	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2619	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2620	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2621	showABC.SetValue(drawingData['showABC'])
2622	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2623	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2624	VP = drawingData['viewPoint'][0]
2625	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2626	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2627	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2628	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2629	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2630	showSizer.Add(lineSizer)
2631	showSizer.Add((0,5),0)
2632
2633	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2634
2635	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2636	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2637	unitCellBox.SetValue(drawingData['unitCellBox'])
2638	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2639
2640	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2641	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2642	showHydrogen.SetValue(drawingData['showHydrogen'])
2643	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2644
2645	showRB = wx.CheckBox(dataDisplay,-1,label=' Show rigid Bodies?')
2646	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2647	showRB.SetValue(drawingData['showRigidBodies'])
2648	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2649
2650	showSizer.Add(line2Sizer)
2651	return showSizer
2652
2653	def RadSizer():
2654
2655	def OnSizeHatoms(event):
2656	try:
2657	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2658	except ValueError:
2659	value = 0.5
2660	drawingData['sizeH'] = value
2661	sizeH.SetValue("%.2f"%(value))
2662	G2plt.PlotStructure(G2frame,data)
2663
2664	def OnRadFactor(event):
2665	try:
2666	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2667	except ValueError:
2668	value = 0.85
2669	drawingData['radiusFactor'] = value
2670	radFactor.SetValue("%.2f"%(value))
2671	FindBondsDraw()
2672	G2plt.PlotStructure(G2frame,data)
2673
2674	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2675	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2676	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2677	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2678	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2679	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2680
2681	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2682	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2683	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2684	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2685	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2686	return radSizer
2687
2688	G2frame.dataFrame.SetStatusText('')
2689	drawOptions.DestroyChildren()
2690	dataDisplay = wx.Panel(drawOptions)
2691	mainSizer = wx.BoxSizer(wx.VERTICAL)
2692	mainSizer.Add((5,5),0)
2693	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2694	mainSizer.Add((5,5),0)
2695	mainSizer.Add(SlopSizer(),0)
2696	mainSizer.Add((5,5),0)
2697	mainSizer.Add(ShowSizer(),0,)
2698	mainSizer.Add((5,5),0)
2699	mainSizer.Add(RadSizer(),0,)
2700
2701	dataDisplay.SetSizer(mainSizer)
2702	Size = mainSizer.Fit(G2frame.dataFrame)
2703	Size[1] += 35 #compensate for status bar
2704	dataDisplay.SetSize(Size)
2705	G2frame.dataFrame.setSizePosLeft(Size)
2706
2707	################################################################################
2708	#### Texture routines
2709	################################################################################
2710
2711	def UpdateTexture():
2712	G2frame.dataFrame.SetStatusText('')
2713	generalData = data['General']
2714	SGData = generalData['SGData']
2715	try:
2716	textureData = generalData['SH Texture']
2717	except KeyError: #fix old files!
2718	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2719	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2720	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2721	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2722	if 'SHShow' not in textureData: #another fix
2723	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2724	try: #another fix!
2725	x = textureData['PlotType']
2726	except KeyError:
2727	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2728	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2729	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2730	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2731	G2frame.dataFrame.RefineTexture.Enable(True)
2732	shAngles = ['omega','chi','phi']
2733
2734	def SetSHCoef():
2735	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2736	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2737	SHCoeff = textureData['SH Coeff'][1]
2738	for cofName in SHCoeff:
2739	if cofName in cofNames:
2740	newSHCoef[cofName] = SHCoeff[cofName]
2741	return newSHCoef
2742
2743	def OnShOrder(event):
2744	Obj = event.GetEventObject()
2745	textureData['Order'] = int(Obj.GetValue())
2746	textureData['SH Coeff'][1] = SetSHCoef()
2747	wx.CallAfter(UpdateTexture)
2748	G2plt.PlotTexture(G2frame,data)
2749
2750	def OnShModel(event):
2751	Obj = event.GetEventObject()
2752	textureData['Model'] = Obj.GetValue()
2753	textureData['SH Coeff'][1] = SetSHCoef()
2754	wx.CallAfter(UpdateTexture)
2755	G2plt.PlotTexture(G2frame,data)
2756
2757	def OnSHRefine(event):
2758	Obj = event.GetEventObject()
2759	textureData['SH Coeff'][0] = Obj.GetValue()
2760
2761	def OnSHShow(event):
2762	Obj = event.GetEventObject()
2763	textureData['SHShow'] = Obj.GetValue()
2764	wx.CallAfter(UpdateTexture)
2765
2766	def OnProjSel(event):
2767	Obj = event.GetEventObject()
2768	G2frame.Projection = Obj.GetValue()
2769	G2plt.PlotTexture(G2frame,data)
2770
2771	def OnColorSel(event):
2772	Obj = event.GetEventObject()
2773	G2frame.ContourColor = Obj.GetValue()
2774	G2plt.PlotTexture(G2frame,data)
2775
2776	def OnAngRef(event):
2777	Obj = event.GetEventObject()
2778	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2779
2780	def OnAngValue(event):
2781	Obj = event.GetEventObject()
2782	try:
2783	value = float(Obj.GetValue())
2784	except ValueError:
2785	value = textureData[valIndx[Obj.GetId()]][1]
2786	Obj.SetValue('%8.2f'%(value))
2787	textureData[valIndx[Obj.GetId()]][1] = value
2788
2789	def OnODFValue(event):
2790	Obj = event.GetEventObject()
2791	try:
2792	value = float(Obj.GetValue())
2793	except ValueError:
2794	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2795	Obj.SetValue('%8.3f'%(value))
2796	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2797	G2plt.PlotTexture(G2frame,data)
2798
2799	def OnPfType(event):
2800	Obj = event.GetEventObject()
2801	textureData['PlotType'] = Obj.GetValue()
2802	wx.CallAfter(UpdateTexture)
2803	G2plt.PlotTexture(G2frame,data)
2804
2805	def OnPFValue(event):
2806	Obj = event.GetEventObject()
2807	Saxis = Obj.GetValue().split()
2808	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2809	try:
2810	hkl = [int(Saxis[i]) for i in range(3)]
2811	except (ValueError,IndexError):
2812	hkl = textureData['PFhkl']
2813	if not np.any(np.array(hkl)): #can't be all zeros!
2814	hkl = textureData['PFhkl']
2815	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2816	textureData['PFhkl'] = hkl
2817	else:
2818	try:
2819	xyz = [float(Saxis[i]) for i in range(3)]
2820	except (ValueError,IndexError):
2821	xyz = textureData['PFxyz']
2822	if not np.any(np.array(xyz)): #can't be all zeros!
2823	xyz = textureData['PFxyz']
2824	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2825	textureData['PFxyz'] = xyz
2826	G2plt.PlotTexture(G2frame,data)
2827
2828	if Texture.GetSizer():
2829	Texture.GetSizer().Clear(True)
2830	mainSizer = wx.BoxSizer(wx.VERTICAL)
2831	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2832	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2833	titleSizer.Add(wx.StaticText(Texture,-1,
2834	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2835	0,wx.ALIGN_CENTER_VERTICAL)
2836	mainSizer.Add(titleSizer,0)
2837	mainSizer.Add((0,5),0)
2838	shSizer = wx.FlexGridSizer(1,6,5,5)
2839	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2840	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2841	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2842	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2843	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2844	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2845	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2846	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2847	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2848	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2849	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2850	shRef.SetValue(textureData['SH Coeff'][0])
2851	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2852	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2853	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2854	shShow.SetValue(textureData['SHShow'])
2855	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2856	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2857	mainSizer.Add(shSizer,0,0)
2858	mainSizer.Add((0,5),0)
2859	PTSizer = wx.FlexGridSizer(2,4,5,5)
2860	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2861	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2862	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2863	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2864	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2865	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2866	if 'Axial' not in textureData['PlotType']:
2867	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2868	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2869	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2870	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2871	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2872	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2873	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2874	PH = textureData['PFhkl']
2875	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2876	else:
2877	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2878	PX = textureData['PFxyz']
2879	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2880	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2881	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2882	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2883	if 'Axial' not in textureData['PlotType']:
2884	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2885	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2886	choice.sort()
2887	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2888	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2889	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2890	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2891	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2892	mainSizer.Add((0,5),0)
2893	if textureData['SHShow']:
2894	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2895	mainSizer.Add((0,5),0)
2896	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2897	ODFIndx = {}
2898	ODFkeys = textureData['SH Coeff'][1].keys()
2899	ODFkeys.sort()
2900	for item in ODFkeys:
2901	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2902	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2903	ODFIndx[ODFval.GetId()] = item
2904	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2905	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2906	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2907	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2908	mainSizer.Add((0,5),0)
2909	mainSizer.Add((0,5),0)
2910	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2911	mainSizer.Add((0,5),0)
2912	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2913	angIndx = {}
2914	valIndx = {}
2915	for item in ['Sample omega','Sample chi','Sample phi']:
2916	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2917	angRef.SetValue(textureData[item][0])
2918	angIndx[angRef.GetId()] = item
2919	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2920	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2921	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2922	valIndx[angVal.GetId()] = item
2923	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2924	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2925	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2926	angSizer.Add((5,0),0)
2927	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2928	Texture.SetSizer(mainSizer,True)
2929	mainSizer.Fit(G2frame.dataFrame)
2930	Size = mainSizer.GetMinSize()
2931	Size[0] += 40
2932	Size[1] = max(Size[1],250) + 35
2933	Texture.SetSize(Size)
2934	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2935	Size[1] = min(Size[1],450)
2936	G2frame.dataFrame.setSizePosLeft(Size)
2937
2938	################################################################################
2939	##### DData routines - GUI stuff in GSASIIddataGUI.py
2940	################################################################################
2941
2942	def OnHklfAdd(event):
2943	UseList = data['Histograms']
2944	keyList = UseList.keys()
2945	TextList = []
2946	if G2frame.PatternTree.GetCount():
2947	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2948	while item:
2949	name = G2frame.PatternTree.GetItemText(item)
2950	if name not in keyList and 'HKLF' in name:
2951	TextList.append(name)
2952	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2953	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
2954	try:
2955	if dlg.ShowModal() == wx.ID_OK:
2956	result = dlg.GetSelections()
2957	for i in result:
2958	histoName = TextList[i]
2959	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
2960	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
2961	'Extinction':['Lorentzian','None',
2962	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
2963	data['Histograms'] = UseList
2964	wx.BeginBusyCursor()
2965	UpdateHKLFdata(histoName)
2966	wx.EndBusyCursor()
2967	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
2968	finally:
2969	dlg.Destroy()
2970
2971	def UpdateHKLFdata(histoName):
2972	generalData = data['General']
2973	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
2974	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
2975	SGData = generalData['SGData']
2976	Cell = generalData['Cell'][1:7]
2977	G,g = G2lat.cell2Gmat(Cell)
2978	for ref in reflData:
2979	H = ref[:3]
2980	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
2981	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
2982	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
2983
2984	def OnPwdrAdd(event):
2985	generalData = data['General']
2986	SGData = generalData['SGData']
2987	UseList = data['Histograms']
2988	newList = []
2989	NShkl = len(G2spc.MustrainNames(SGData))
2990	NDij = len(G2spc.HStrainNames(SGData))
2991	keyList = UseList.keys()
2992	TextList = ['All PWDR']
2993	if G2frame.PatternTree.GetCount():
2994	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2995	while item:
2996	name = G2frame.PatternTree.GetItemText(item)
2997	if name not in keyList and 'PWDR' in name:
2998	TextList.append(name)
2999	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3000	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3001	try:
3002	if dlg.ShowModal() == wx.ID_OK:
3003	result = dlg.GetSelections()
3004	for i in result: newList.append(TextList[i])
3005	if 'All PWDR' in newList:
3006	newList = TextList[1:]
3007	for histoName in newList:
3008	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3009	UseList[histoName] = {'Histogram':histoName,'Show':False,
3010	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3011	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3012	[1.,1.,1.,0.,0.,0.],6*[False,]],
3013	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3014	NShkl[0.01,],NShkl[False,]],
3015	'HStrain':[NDij[0.0,],NDij[False,]],
3016	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3017	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3018	refList[generalData['Name']] = []
3019	data['Histograms'] = UseList
3020	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3021	finally:
3022	dlg.Destroy()
3023
3024	def OnDataDelete(event):
3025	UseList = data['Histograms']
3026	keyList = ['All',]+UseList.keys()
3027	keyList.sort()
3028	DelList = []
3029	if UseList:
3030	DelList = []
3031	dlg = wx.MultiChoiceDialog(G2frame,
3032	'Which histogram to delete from this phase?', 'Delete histogram',
3033	keyList, wx.CHOICEDLG_STYLE)
3034	try:
3035	if dlg.ShowModal() == wx.ID_OK:
3036	result = dlg.GetSelections()
3037	for i in result:
3038	DelList.append(keyList[i])
3039	if 'All' in DelList:
3040	DelList = keyList[1:]
3041	for i in DelList:
3042	del UseList[i]
3043	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3044	finally:
3045	dlg.Destroy()
3046
3047	################################################################################
3048	##### Rigid bodies
3049	################################################################################
3050
3051	def FillRigidBodyGrid(refresh=False):
3052	if refresh:
3053	RigidBodies.DestroyChildren()
3054	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3055	general = data['General']
3056	cx = general['AtomPtrs'][0]
3057	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3058	RBData = G2frame.PatternTree.GetItemPyData(
3059	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3060	Indx = {}
3061
3062	def ResrbSizer(RBObj):
3063
3064	def OnOrigRef(event):
3065	RBObj['Orig'][1] = Ocheck.GetValue()
3066
3067	def OnOrienRef(event):
3068	RBObj['Orient'][1] = Qcheck.GetValue()
3069	Qcheck.Setvalue(RBObj['Orient'][1])
3070
3071	def OnTorsionRef(event):
3072	Obj = event.GetEventObject()
3073	item = Indx[Obj.GetId()]
3074	RBObj['Torsions'][item][1] = Obj.GetValue()
3075
3076	def OnTorsion(event):
3077	Obj = event.GetEventObject()
3078	item = Indx[Obj.GetId()]
3079	try:
3080	val = float(Obj.GetValue())
3081	RBObj['Torsions'][item][0] = val
3082	newXYZ = G2mth.UpdateResRBAtoms(Bmat,RBObj,RBData['Residue'])
3083	for i,id in enumerate(RBObj['Ids']):
3084	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3085	except ValueError:
3086	pass
3087	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3088	data['Drawing']['Atoms'] = []
3089	UpdateDrawAtoms()
3090	drawAtoms.ClearSelection()
3091	G2plt.PlotStructure(G2frame,data)
3092
3093	def OnDelResRB(event):
3094	Obj = event.GetEventObject()
3095	RBId = Indx[Obj.GetId()]
3096	RBData['Residue'][RBId]['useCount'] -= 1
3097	RBObjs = data['RBModels']['Residue']
3098	for rbObj in RBObjs:
3099	if RBId == rbObj['RBId']:
3100	data['RBModels']['Residue'].remove(rbObj)
3101	G2plt.PlotStructure(G2frame,data)
3102	wx.CallAfter(FillRigidBodyGrid,True)
3103
3104	def OnThermSel(event):
3105	val = thermSel.GetValue()
3106	RBObj['ThermalMotion'] = ['None',[],[]]
3107	if val == 'Uiso':
3108	RBObj['ThermalMotion'] = ['Uiso',[0.01,],[False,]]
3109	elif val == 'T':
3110	RBObj['ThermalMotion'] = ['T',[0.0 for i in range(6)],[False for i in range(6)]]
3111	elif val == 'TL':
3112	RBObj['ThermalMotion'] = ['TL',[0.0 for i in range(12)],[False for i in range(12)]]
3113	elif val == 'TLS':
3114	RBObj['ThermalMotion'] = ['TLS',[0.0 for i in range(20)],[False for i in range(20)]] #SAA = S33-S11 & SBB = S22-S33
3115	wx.CallAfter(FillRigidBodyGrid,True)
3116
3117	def ThermDataSizer():
3118
3119	def OnThermval(event):
3120	Obj = event.GetEventObject()
3121	item = Indx[Obj.GetId()]
3122	try:
3123	val = float(Obj.GetValue())
3124	RBObj['ThermalMotion'][1][item] = val
3125	except ValueError:
3126	pass
3127	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3128	G2plt.PlotStructure(G2frame,data)
3129
3130	def OnTLSRef(event):
3131	Obj = event.GetEventObject()
3132	item = Indx[Obj.GetId()]
3133	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3134
3135	thermSizer = wx.FlexGridSizer(1,9,5,5)
3136	model = RBObj['ThermalMotion']
3137	if model[0] == 'Uiso':
3138	names = ['Uiso',]
3139	elif 'T' in model[0]:
3140	names = ['T11','T22','T33','T12','T13','T23']
3141	if 'L' in model[0]:
3142	names += ['L11','L22','L33','L12','L13','L23']
3143	if 'S' in model[0]:
3144	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3145	for i,name in enumerate(names):
3146	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3147	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3148	style=wx.TE_PROCESS_ENTER)
3149	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3150	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3151	Indx[thermVal.GetId()] = i
3152	thermSizer.Add(thermVal)
3153	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3154	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3155	Tcheck.SetValue(model[2][i])
3156	Indx[Tcheck.GetId()] = i
3157	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3158	return thermSizer
3159
3160	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3161	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3162	topLine = wx.BoxSizer(wx.HORIZONTAL)
3163	topLine.Add(wx.StaticText(RigidBodies,-1,
3164	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3165	rbId = RBObj['RBId']
3166	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3167	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3168	Indx[delRB.GetId()] = rbId
3169	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3170	resrbSizer.Add(topLine)
3171	topSizer = wx.FlexGridSizer(2,2,5,5)
3172	Orig = RBObj['Orig'][0]
3173	Orien = RBObj['Orient'][0]
3174	topSizer.Add(wx.StaticText(RigidBodies,-1,
3175	'%s %8.5f %8.5f %8.5f'%( 'Origin :',Orig[0],Orig[1],Orig[2])))
3176	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3177	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3178	Ocheck.SetValue(RBObj['Orig'][1])
3179	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3180	topSizer.Add(wx.StaticText(RigidBodies,-1,
3181	'%s %8.5f %8.5f %8.5f %8.5f Refine?'%('Orientation:',Orien[0], \
3182	Orien[1],Orien[2],Orien[3])),0,wx.ALIGN_CENTER_VERTICAL)
3183	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','Q'],
3184	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3185	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3186	Qcheck.SetValue(RBObj['Orient'][1])
3187	topSizer.Add(Qcheck)
3188	resrbSizer.Add(topSizer)
3189	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3190	torSizer = wx.FlexGridSizer(1,6,5,5)
3191	for itors,tors in enumerate(RBObj['Torsions']):
3192	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3193	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3194	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3195	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3196	Indx[torsTxt.GetId()] = itors
3197	torSizer.Add(torsTxt)
3198	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3199	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3200	torCheck.SetValue(tors[1])
3201	Indx[torCheck.GetId()] = itors
3202	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3203	resrbSizer.Add(torSizer)
3204	tchoice = ['None','Uiso','T','TL','TLS']
3205	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3206	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3207	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3208	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3209	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3210	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3211	resrbSizer.Add(thermSizer)
3212	if RBObj['ThermalMotion'][0] != 'None':
3213	resrbSizer.Add(ThermDataSizer())
3214	return resrbSizer
3215
3216	def VecrbSizer(RBObj):
3217
3218	def OnOrigRef(event):
3219	RBObj['Orig'][1] = Ocheck.GetValue()
3220
3221	def OnOrienRef(event):
3222	RBObj['Orient'][1] = Qcheck.GetValue()
3223	Qcheck.Setvalue(RBObj['Orient'][1])
3224
3225	def OnDelVecRB(event):
3226	Obj = event.GetEventObject()
3227	RBId = Indx[Obj.GetId()]
3228	RBData['Vector'][RBId]['useCount'] -= 1
3229	RBObjs = data['RBModels']['Vector']
3230	for rbObj in RBObjs:
3231	if RBId == rbObj['RBId']:
3232	data['RBModels']['Vector'].remove(rbObj)
3233	G2plt.PlotStructure(G2frame,data)
3234	wx.CallAfter(FillRigidBodyGrid,True)
3235
3236	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3237	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3238	topLine = wx.BoxSizer(wx.HORIZONTAL)
3239	topLine.Add(wx.StaticText(RigidBodies,-1,
3240	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3241	rbId = RBObj['RBId']
3242	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3243	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3244	Indx[delRB.GetId()] = rbId
3245	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3246	vecrbSizer.Add(topLine)
3247	topSizer = wx.FlexGridSizer(2,2,5,5)
3248	Orig = RBObj['Orig'][0]
3249	Orien = RBObj['Orient'][0]
3250	topSizer.Add(wx.StaticText(RigidBodies,-1,
3251	'%s %8.5f %8.5f %8.5f'%( 'Origin :',Orig[0],Orig[1],Orig[2])))
3252	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3253	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3254	Ocheck.SetValue(RBObj['Orig'][1])
3255	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3256	topSizer.Add(wx.StaticText(RigidBodies,-1,
3257	'%s %8.5f %8.5f %8.5f %8.5f Refine?'%('Orientation:',Orien[0], \
3258	Orien[1],Orien[2],Orien[3])),0,wx.ALIGN_CENTER_VERTICAL)
3259	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','Q'],
3260	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3261	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3262	Qcheck.SetValue(RBObj['Orient'][1])
3263	topSizer.Add(Qcheck)
3264	vecrbSizer.Add(topSizer)
3265	return vecrbSizer
3266
3267	G2frame.dataFrame.SetStatusText('')
3268	mainSizer = wx.BoxSizer(wx.VERTICAL)
3269	if not data['RBModels']:
3270	mainSizer.Add((5,5),0)
3271	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3272	mainSizer.Add((5,5),0)
3273	if 'Residue' in data['RBModels']:
3274	mainSizer.Add((5,5),0)
3275	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3276	mainSizer.Add((5,5),0)
3277	for RBObj in data['RBModels']['Residue']:
3278	mainSizer.Add(ResrbSizer(RBObj))
3279	if 'Vector' in data['RBModels']:
3280	mainSizer.Add((5,5),0)
3281	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3282	mainSizer.Add((5,5),0)
3283	for RBObj in data['RBModels']['Vector']:
3284	mainSizer.Add(VecrbSizer(RBObj))
3285
3286	RigidBodies.SetSizer(mainSizer)
3287	mainSizer.FitInside(G2frame.dataFrame)
3288	Size = mainSizer.GetMinSize()
3289	Size[0] += 40
3290	Size[1] = max(Size[1],290) + 35
3291	RigidBodies.SetSize(Size)
3292	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3293	Size[1] = min(Size[1],450)
3294	G2frame.dataFrame.setSizePosLeft(Size)
3295
3296	def OnRBAssign(event):
3297
3298	RBData = G2frame.PatternTree.GetItemPyData(
3299	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3300	rbNames = {}
3301	for rbVec in RBData['Vector']:
3302	if rbVec != 'AtInfo':
3303	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3304	for rbRes in RBData['Residue']:
3305	if rbRes != 'AtInfo':
3306	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3307	if not rbNames:
3308	print '** ERROR - no rigid bodies defined **'
3309	return
3310	general = data['General']
3311	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3312	cx,ct = general['AtomPtrs'][:2]
3313	atomData = data['Atoms']
3314	Indx = {}
3315	atInd = [0,1,2]
3316	data['testRBObj'] = {}
3317
3318	def Draw():
3319
3320	def OnOk(event):
3321	rbType = data['testRBObj']['rbType']
3322	RBObjs = data['RBModels'].get(rbType,[])
3323	rbObj = data['testRBObj']['rbObj']
3324	rbId = rbObj['RBId']
3325	newXYZ = G2mth.UpdateRBAtoms(Bmat,rbObj,RBData,rbType)
3326	Ids = []
3327	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3328	for xyz in newXYZ:
3329	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3330	id = np.argmin(dist)
3331	Ids.append(atomData[id][-1])
3332	atomData[id][cx:cx+3] = xyz
3333	rbObj['Ids'] = Ids
3334	rbObj['ThermalMotion'] = ['None',[],[]] #type,values,flags
3335	RBObjs.append(rbObj)
3336	data['RBModels'][rbType] = RBObjs
3337	RBData[rbType][rbId]['useCount'] += 1
3338	del data['testRBObj']
3339	G2plt.PlotStructure(G2frame,data)
3340	FillRigidBodyGrid(True)
3341
3342	def OnCancel(event):
3343	del data['testRBObj']
3344	FillRigidBodyGrid(True)
3345
3346	def OnRBSel(event):
3347	selection = rbSel.GetValue()
3348	rbType,rbId = rbNames[selection]
3349	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3350	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3351	data['testRBObj']['rbType'] = rbType
3352	data['testRBObj']['rbData'] = RBData
3353	data['testRBObj']['Sizers'] = {}
3354	rbRef = RBData[rbType][rbId]['rbRef']
3355	data['testRBObj']['rbRef'] = rbRef
3356	refType = []
3357	refName = []
3358	for ref in rbRef[:3]:
3359	reftype = data['testRBObj']['rbAtTypes'][ref]
3360	refType.append(reftype)
3361	refName.append(reftype+' '+str(rbRef[0]))
3362	atNames,AtNames = fillAtNames(refType,atomData,ct)
3363	data['testRBObj']['atNames'] = atNames
3364	data['testRBObj']['AtNames'] = AtNames
3365	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3366	'Orient':[[0,0,0,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3367	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3368	data['testRBObj']['torAtms'] = []
3369	for item in RBData[rbType][rbId].get('rbSeq',[]):
3370	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3371	data['testRBObj']['torAtms'].append([-1,-1,-1])
3372	Draw()
3373
3374	def fillAtNames(refType,atomData,ct):
3375	atNames = [{},{},{}]
3376	AtNames = {}
3377	for iatm,atom in enumerate(atomData):
3378	AtNames[atom[ct-1]] = iatm
3379	for i,reftype in enumerate(refType):
3380	if atom[ct] == reftype:
3381	atNames[i][atom[ct-1]] = iatm
3382	return atNames,AtNames
3383
3384	def OnOrigX(event):
3385	Obj = event.GetEventObject()
3386	item = Indx[Obj.GetId()]
3387	try:
3388	val = float(Obj.GetValue())
3389	data['testRBObj']['rbObj']['Orig'][0][item] = val
3390	except ValueError:
3391	pass
3392	G2plt.PlotStructure(G2frame,data)
3393
3394	def OnOrien(event):
3395	Obj = event.GetEventObject()
3396	item = Indx[Obj.GetId()]
3397	Q = data['testRBObj']['rbObj']['Orient'][0]
3398	try:
3399	val = float(Obj.GetValue())
3400	Q[item] = val
3401	if not any(Q):
3402	raise ValueError
3403	Q = G2mth.normQ(Q)
3404	data['testRBObj']['rbObj']['Orient'][0] = Q
3405	except ValueError:
3406	pass
3407	G2plt.PlotStructure(G2frame,data)
3408
3409	def OnAtOrigPick(event):
3410	Obj = event.GetEventObject()
3411	item = Indx[Obj.GetId()]
3412	atName = Obj.GetValue()
3413	rbType = data['testRBObj']['rbType']
3414	atInd[0] = atNames[item][atName]
3415	if 'Vector' in rbType:
3416	rbObj = data['testRBObj']['rbObj']
3417	rbId = rbObj['RBId']
3418	rbRef = data['testRBObj']['rbRef']
3419	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3420	nref = atNames[item][atName]
3421	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3422	Nxyz = np.array(atomData[nref][cx:cx+3])
3423	data['testRBObj']['rbObj']['Orig'][0] = Nxyz-Oxyz
3424	else:
3425	data['testRBObj']['rbObj']['Orig'][0] = atomData[atNames[item][atName]][cx:cx+3]
3426	G2plt.PlotStructure(G2frame,data)
3427
3428	def OnAtQPick(event):
3429	Obj = event.GetEventObject()
3430	item = Indx[Obj.GetId()]
3431	atName = Obj.GetValue()
3432	atInd[item] = atNames[item][atName]
3433	rbType = data['testRBObj']['rbType']
3434	rbObj = data['testRBObj']['rbObj']
3435	rbId = rbObj['RBId']
3436	rbRef = data['testRBObj']['rbRef']
3437	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3438	rbOrig = rbXYZ[rbRef[0]]
3439	VAR = rbXYZ[rbRef[1]]-rbOrig
3440	VBR = rbXYZ[rbRef[2]]-rbOrig
3441	if rbType == 'Vector':
3442	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3443	else:
3444	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3445	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3446	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3447	VCC = np.cross(VAR,VAC)
3448	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3449	VAR = G2mth.prodQVQ(QuatA,VAR)
3450	VBR = G2mth.prodQVQ(QuatA,VBR)
3451	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3452	QuatC = G2mth.prodQQ(QuatB,QuatA)
3453	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3454	if rbType == 'Vector':
3455	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3456	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3457	data['testRBObj']['rbObj']['Orig'][0] = Nxyz-Oxyz
3458	G2plt.PlotStructure(G2frame,data)
3459
3460	def OnTorAngle(event):
3461	Obj = event.GetEventObject()
3462	[tor,torSlide] = Indx[Obj.GetId()]
3463	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3464	try:
3465	value = float(Obj.GetValue())
3466	except ValueError:
3467	value = Tors[0]
3468	Tors[0] = value
3469	Obj.SetValue('%8.3f'%(value))
3470	torSlide.SetValue(int(value*10))
3471	G2plt.PlotStructure(G2frame,data)
3472
3473	def OnTorSlide(event):
3474	Obj = event.GetEventObject()
3475	tor,ang = Indx[Obj.GetId()]
3476	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3477	val = float(Obj.GetValue())/10.
3478	Tors[0] = val
3479	ang.SetValue('%8.3f'%(val))
3480	G2plt.PlotStructure(G2frame,data)
3481
3482	if len(data['testRBObj']):
3483	G2plt.PlotStructure(G2frame,data)
3484
3485	RigidBodies.DestroyChildren()
3486	mainSizer = wx.BoxSizer(wx.VERTICAL)
3487	mainSizer.Add((5,5),0)
3488	if data['testRBObj']:
3489	Xsizers = []
3490	Osizers = []
3491	OriSizer = wx.FlexGridSizer(1,6,5,5)
3492	rbObj = data['testRBObj']['rbObj']
3493	rbName = rbObj['RBname']
3494	rbId = rbObj['RBId']
3495	Orig = rbObj['Orig'][0]
3496	Orien = rbObj['Orient'][0]
3497	rbRef = data['testRBObj']['rbRef']
3498	Torsions = rbObj['Torsions']
3499	refName = []
3500	for ref in rbRef:
3501	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3502	atNames = data['testRBObj']['atNames']
3503	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3504	0,wx.ALIGN_CENTER_VERTICAL)
3505	mainSizer.Add((5,5),0)
3506	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3507	for ix,x in enumerate(Orig):
3508	origX = wx.TextCtrl(RigidBodies,-1,value='%10.5f'%(x),style=wx.TE_PROCESS_ENTER)
3509	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3510	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3511	Indx[origX.GetId()] = ix
3512	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3513	Xsizers.append(origX)
3514	if len(atomData):
3515	choice = atNames[0].keys()
3516	choice.sort()
3517	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Select match to '+refName[0]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3518	atPick = wx.ComboBox(RigidBodies,-1,value=atomData[atInd[0]][ct-1],
3519	choices=choice,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3520	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3521	Indx[atPick.GetId()] = 0
3522	OriSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3523	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3524	else:
3525	OriSizer.Add((5,0),)
3526	OriSizer.Add((5,0),)
3527	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3528	for ix,x in enumerate(Orien):
3529	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3530	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3531	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3532	Indx[orien.GetId()] = ix
3533	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3534	Osizers.append(orien)
3535	data['testRBObj']['Sizers']['Osizers'] = Osizers
3536	OriSizer.Add((5,0),)
3537	if len(atomData):
3538	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation setting: '),0,wx.ALIGN_CENTER_VERTICAL)
3539	for i in [1,2]:
3540	choice = atNames[i].keys()
3541	choice.sort()
3542	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Select match to '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3543	atPick = wx.ComboBox(RigidBodies,-1,value=atomData[atInd[i]][ct-1],
3544	choices=choice,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3545	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3546	Indx[atPick.GetId()] = i
3547	OriSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3548	mainSizer.Add(OriSizer)
3549	mainSizer.Add((5,5),0)
3550	if Torsions:
3551	AtNames = data['testRBObj']['AtNames']
3552	rbAtTypes = data['testRBObj']['rbAtTypes']
3553	rbSeq = RBData['Residue'][rbId]['rbSeq']
3554	TorSizer = wx.FlexGridSizer(1,4)
3555	TorSizer.AddGrowableCol(1,1)
3556	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3557	torName = ''
3558	for item in [seq[0],seq[1],seq[3][0]]:
3559	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3560	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3561	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3562	torSlide.SetRange(0,3600)
3563	torSlide.SetValue(int(torsion[0]*10.))
3564	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3565	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3566	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3567	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3568	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3569	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3570	Indx[torSlide.GetId()] = [t,ang]
3571	Indx[ang.GetId()] = [t,torSlide]
3572	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3573	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3574	else:
3575	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3576	else:
3577	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3578	mainSizer.Add((5,5),0)
3579	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3580	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3581	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3582	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3583	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3584	topSizer.Add((5,5),0)
3585	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3586	mainSizer.Add(topSizer)
3587
3588	OkBtn = wx.Button(RigidBodies,-1,"Ok")
3589	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3590	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3591	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3592	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3593	btnSizer.Add((20,20),1)
3594	btnSizer.Add(OkBtn)
3595	btnSizer.Add(CancelBtn)
3596	btnSizer.Add((20,20),1)
3597	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3598	RigidBodies.SetSizer(mainSizer)
3599	Size = mainSizer.Fit(RigidBodies)
3600	Size[0] += 40
3601	Size[1] = min(max(Size[1],290) + 35,560)
3602	RigidBodies.SetSize(Size)
3603	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3604	G2frame.dataFrame.setSizePosLeft(Size)
3605	Draw()
3606
3607	def OnAutoFindResRB(event):
3608	RBData = G2frame.PatternTree.GetItemPyData(
3609	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3610	rbKeys = RBData['Residue'].keys()
3611	rbKeys.remove('AtInfo')
3612	if not len(rbKeys):
3613	print '** ERROR - no residue rigid bodies are defined **'
3614	return
3615	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3616	RBIds = dict(zip(RBNames,rbKeys))
3617	general = data['General']
3618	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3619	Atoms = data['Atoms']
3620	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3621	if 'macro' not in general['Type']:
3622	print '** ERROR - this phase is not a macromolecule **'
3623	return
3624	if not len(Atoms):
3625	print '** ERROR - this phase has no atoms **'
3626	return
3627	RBObjs = []
3628	cx,ct = general['AtomPtrs'][:2]
3629	iatm = 0
3630	wx.BeginBusyCursor()
3631	try:
3632	while iatm < len(Atoms):
3633	atom = Atoms[iatm]
3634	res = atom[1].strip()
3635	numChain = ' %s %s'%(atom[0],atom[2])
3636	if res not in RBIds or atom[ct-1] == 'OXT':
3637	iatm += 1
3638	continue #skip for OXT, water molecules, etc.
3639	rbRes = RBData['Residue'][RBIds[res]]
3640	rbRef = rbRes['rbRef']
3641	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3642	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3643	rbObj = {'RBname':rbRes['RBname'],'numChain':numChain}
3644	rbAtoms = []
3645	rbIds = []
3646	for iratm in range(len(rbRes['atNames'])):
3647	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3648	rbIds.append(Atoms[iatm][20])
3649	iatm += 1 #puts this at beginning of next residue?
3650	Orig = rbAtoms[rbRef[0]]
3651	rbObj['RBId'] = RBIds[res]
3652	rbObj['Ids'] = rbIds
3653	rbObj['Orig'] = [Orig,False]
3654	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3655	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3656	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3657	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3658	VCC = np.cross(VAR,VAC)
3659	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3660	VAR = G2mth.prodQVQ(QuatA,VAR)
3661	VBR = G2mth.prodQVQ(QuatA,VBR)
3662	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3663	QuatC = G2mth.prodQQ(QuatB,QuatA)
3664	rbObj['Orient'] = [QuatC,' ']
3665	SXYZ = []
3666	TXYZ = []
3667	rbObj['Torsions'] = []
3668	for i,xyz in enumerate(rbRes['rbXYZ']):
3669	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3670	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3671	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3672	VBR = SXYZ[Oatm]-SXYZ[Patm]
3673	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3674	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3675	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3676	ang = 180.*D/np.pi
3677	rbObj['Torsions'].append([ang,False])
3678	for ride in Riders:
3679	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3680	RBData['Residue'][RBIds[res]]['useCount'] += 1
3681	RBObjs.append(rbObj)
3682	data['RBModels']['Residue'] = RBObjs
3683	for RBObj in RBObjs:
3684	newXYZ = G2mth.UpdateResRBAtoms(Bmat,RBObj,RBData['Residue'])
3685	for i,id in enumerate(RBObj['Ids']):
3686	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3687	finally:
3688	wx.EndBusyCursor()
3689	wx.CallAfter(FillRigidBodyGrid,True)
3690
3691	def OnRBRemoveAll(event):
3692	data['RBModels']['Residue'] = []
3693	data['RBModels']['Vector'] = []
3694	FillRigidBodyGrid(True)
3695
3696	def OnGlobalResRBRef(event):
3697	RBObjs = data['RBModels']['Residue']
3698	names = ['Origin','Orientation',]
3699	nTor = 0
3700	for rbObj in RBObjs:
3701	nTor = max(nTor,len(rbObj['Torsions']))
3702	names += ['Torsion '+str(i) for i in range(nTor)]
3703	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3704	if dlg.ShowModal() == wx.ID_OK:
3705	sel = dlg.GetSelections()
3706	parms = []
3707	for x in sel:
3708	parms.append(names[x])
3709	wx.BeginBusyCursor()
3710	try:
3711	for rbObj in RBObjs:
3712	if 'Origin' in parms:
3713	rbObj['Orig'][1] = True
3714	else:
3715	rbObj['Orig'][1] = False
3716	if 'Orientation' in parms:
3717	rbObj['Orient'][1] = 'Q'
3718	else:
3719	rbObj['Orient'][1] = ' '
3720	for i in range(len(rbObj['Torsions'])):
3721	if 'Torsion '+str(i) in parms:
3722	rbObj['Torsions'][i][1] = True
3723	else:
3724	rbObj['Torsions'][i][1] = False
3725	finally:
3726	wx.EndBusyCursor()
3727	FillRigidBodyGrid()
3728
3729
3730	################################################################################
3731	##### Pawley routines
3732	################################################################################
3733
3734	def FillPawleyReflectionsGrid():
3735	G2frame.dataFrame.SetStatusText('')
3736
3737	def KeyEditPawleyGrid(event):
3738	colList = G2frame.PawleyRefl.GetSelectedCols()
3739	PawleyPeaks = data['Pawley ref']
3740	if event.GetKeyCode() == wx.WXK_RETURN:
3741	event.Skip(True)
3742	elif event.GetKeyCode() == wx.WXK_CONTROL:
3743	event.Skip(True)
3744	elif event.GetKeyCode() == wx.WXK_SHIFT:
3745	event.Skip(True)
3746	elif colList:
3747	G2frame.PawleyRefl.ClearSelection()
3748	key = event.GetKeyCode()
3749	for col in colList:
3750	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3751	if key == 89: #'Y'
3752	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3753	elif key == 78: #'N'
3754	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3755	FillPawleyReflectionsGrid()
3756
3757	if 'Pawley ref' in data:
3758	PawleyPeaks = data['Pawley ref']
3759	rowLabels = []
3760	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3761	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3762	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3763	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3764	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3765	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3766	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3767	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3768	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3769	if c in [5,6]:
3770	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3771	else:
3772	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3773	G2frame.PawleyRefl.SetMargins(0,0)
3774	G2frame.PawleyRefl.AutoSizeColumns(False)
3775	G2frame.dataFrame.setSizePosLeft([500,300])
3776
3777	def OnPawleyLoad(event):
3778	generalData = data['General']
3779	dmin = generalData['Pawley dmin']
3780	cell = generalData['Cell'][1:7]
3781	A = G2lat.cell2A(cell)
3782	SGData = generalData['SGData']
3783	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3784	PawleyPeaks = []
3785	wx.BeginBusyCursor()
3786	try:
3787	for h,k,l,d in HKLd:
3788	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3789	if not ext:
3790	mul *= 2 #for powder multiplicity
3791	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3792	finally:
3793	wx.EndBusyCursor()
3794	data['Pawley ref'] = PawleyPeaks
3795	FillPawleyReflectionsGrid()
3796
3797	def OnPawleyEstimate(event):
3798	try:
3799	Refs = data['Pawley ref']
3800	Histograms = data['Histograms']
3801	except KeyError:
3802	print '** Error - no histograms defined for this phase **'
3803	return
3804	HistoNames = Histograms.keys()
3805	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3806	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3807	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
3808	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3809	wave = G2mth.getWave(Inst)
3810	posCorr = Inst['Zero'][1]
3811	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3812
3813	wx.BeginBusyCursor()
3814	try:
3815	for ref in Refs:
3816	pos = 2.0asind(wave/(2.0ref[4]))
3817	if 'Bragg' in Sample['Type']:
3818	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3819	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3820	else: #Debye-Scherrer - simple but maybe not right
3821	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3822	indx = np.searchsorted(xdata[0],pos)
3823	try:
3824	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3825	dx = xdata[0][indx+1]-xdata[0][indx]
3826	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
3827	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3828	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
3829	ref[6] /= (Lorenzpolaref[3])
3830	except IndexError:
3831	pass
3832	finally:
3833	wx.EndBusyCursor()
3834	FillPawleyReflectionsGrid()
3835
3836	def OnPawleyUpdate(event):
3837	try:
3838	Refs = data['Pawley ref']
3839	Histograms = data['Histograms']
3840	except KeyError:
3841	print '** Error - no histograms defined for this phase **'
3842	return
3843	HistoNames = Histograms.keys()
3844	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3845	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
3846
3847	wx.BeginBusyCursor()
3848	try:
3849	for iref,ref in enumerate(Refs):
3850	try:
3851	if refData[iref][9] < 0.:
3852	ref[6] = abs(refData[iref][9])
3853	ref[7] = 1.0
3854	except IndexError:
3855	pass
3856	finally:
3857	wx.EndBusyCursor()
3858	FillPawleyReflectionsGrid()
3859
3860	def OnPawleyDelete(event): #doesn't work
3861	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
3862	wx.YES_NO \| wx.ICON_QUESTION)
3863	try:
3864	result = dlg.ShowModal()
3865	if result == wx.ID_YES:
3866	Refs = data['Pawley ref']
3867	Ind = G2frame.PawleyRefl.GetSelectedRows()
3868	Ind.sort()
3869	Ind.reverse()
3870	for ind in Ind:
3871	Refs = np.delete(Refs,ind,0)
3872	data['Pawley ref'] = Refs
3873	FillPawleyReflectionsGrid()
3874	finally:
3875	dlg.Destroy()
3876
3877	################################################################################
3878	##### Fourier routines
3879	################################################################################
3880
3881	def FillMapPeaksGrid():
3882
3883	def RowSelect(event):
3884	r,c = event.GetRow(),event.GetCol()
3885	if r < 0 and c < 0:
3886	if MapPeaks.IsSelection():
3887	MapPeaks.ClearSelection()
3888	else:
3889	for row in range(MapPeaks.GetNumberRows()):
3890	MapPeaks.SelectRow(row,True)
3891
3892	elif c < 0: #only row clicks
3893	if event.ControlDown():
3894	if r in MapPeaks.GetSelectedRows():
3895	MapPeaks.DeselectRow(r)
3896	else:
3897	MapPeaks.SelectRow(r,True)
3898	elif event.ShiftDown():
3899	indxs = MapPeaks.GetSelectedRows()
3900	MapPeaks.ClearSelection()
3901	ibeg = 0
3902	if indxs:
3903	ibeg = indxs[-1]
3904	for row in range(ibeg,r+1):
3905	MapPeaks.SelectRow(row,True)
3906	else:
3907	MapPeaks.ClearSelection()
3908	MapPeaks.SelectRow(r,True)
3909	elif r < 0: #a column pick
3910	mapPeaks = data['Map Peaks']
3911	c = event.GetCol()
3912	if colLabels[c] == 'mag':
3913	mapPeaks = G2mth.sortArray(mapPeaks,c,reverse=True)
3914	elif colLabels[c] in ['x','y','z','dzero']:
3915	mapPeaks = G2mth.sortArray(mapPeaks,c)
3916	else:
3917	return
3918	data['Map Peaks'] = mapPeaks
3919	wx.CallAfter(FillMapPeaksGrid)
3920	G2plt.PlotStructure(G2frame,data)
3921
3922	G2frame.dataFrame.setSizePosLeft([450,300])
3923	G2frame.dataFrame.SetStatusText('')
3924	if 'Map Peaks' in data:
3925	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
3926	mapPeaks = data['Map Peaks']
3927	rowLabels = []
3928	for i in range(len(mapPeaks)): rowLabels.append(str(i))
3929	colLabels = ['mag','x','y','z','dzero']
3930	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
3931	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3932	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
3933	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
3934	for r in range(MapPeaks.GetNumberRows()):
3935	for c in range(MapPeaks.GetNumberCols()):
3936	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3937	MapPeaks.SetMargins(0,0)
3938	MapPeaks.AutoSizeColumns(False)
3939
3940	def OnPeaksMove(event):
3941	if 'Map Peaks' in data:
3942	mapPeaks = np.array(data['Map Peaks'])
3943	peakMax = np.max(mapPeaks.T[0])
3944	Ind = MapPeaks.GetSelectedRows()
3945	for ind in Ind:
3946	mag,x,y,z,d = mapPeaks[ind]
3947	AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
3948
3949	def OnPeaksClear(event):
3950	data['Map Peaks'] = []
3951	FillMapPeaksGrid()
3952	G2plt.PlotStructure(G2frame,data)
3953
3954	def OnPeaksDelete(event):
3955	if 'Map Peaks' in data:
3956	mapPeaks = data['Map Peaks']
3957	Ind = MapPeaks.GetSelectedRows()
3958	Ind.sort()
3959	Ind.reverse()
3960	for ind in Ind:
3961	mapPeaks = np.delete(mapPeaks,ind,0)
3962	data['Map Peaks'] = mapPeaks
3963	FillMapPeaksGrid()
3964	G2plt.PlotStructure(G2frame,data)
3965
3966	def OnPeaksEquiv(event):
3967	if 'Map Peaks' in data:
3968	mapPeaks = data['Map Peaks']
3969	Ind = MapPeaks.GetSelectedRows()
3970	if Ind:
3971	wx.BeginBusyCursor()
3972	try:
3973	Ind = G2mth.PeaksEquiv(data,Ind)
3974	for r in range(MapPeaks.GetNumberRows()):
3975	if r in Ind:
3976	MapPeaks.SelectRow(r,addToSelected=True)
3977	else:
3978	MapPeaks.DeselectRow(r)
3979	finally:
3980	wx.EndBusyCursor()
3981	G2plt.PlotStructure(G2frame,data)
3982
3983	def OnShowBonds(event):
3984	generalData = data['General']
3985	if generalData['Map']['Show bonds']:
3986	generalData['Map']['Show bonds'] = False
3987	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Show bonds')
3988	else:
3989	generalData['Map']['Show bonds'] = True
3990	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Hide bonds')
3991	FillMapPeaksGrid()
3992	G2plt.PlotStructure(G2frame,data)
3993
3994	def OnPeaksUnique(event):
3995	if 'Map Peaks' in data:
3996	mapPeaks = data['Map Peaks']
3997	Ind = MapPeaks.GetSelectedRows()
3998	if Ind:
3999	wx.BeginBusyCursor()
4000	try:
4001	Ind = G2mth.PeaksUnique(data,Ind)
4002	for r in range(MapPeaks.GetNumberRows()):
4003	if r in Ind:
4004	MapPeaks.SelectRow(r,addToSelected=True)
4005	else:
4006	MapPeaks.DeselectRow(r)
4007	finally:
4008	wx.EndBusyCursor()
4009	G2plt.PlotStructure(G2frame,data)
4010
4011	def OnPeaksViewPoint(event):
4012	# set view point
4013	indx = MapPeaks.GetSelectedRows()
4014	if not indx:
4015	print '***** ERROR - no peaks selected'
4016	return
4017	mapPeaks = data['Map Peaks']
4018	drawingData = data['Drawing']
4019	drawingData['viewPoint'][0] = mapPeaks[indx[0]][1:4]
4020	G2plt.PlotStructure(G2frame,data)
4021
4022	def OnPeaksDistVP(event):
4023	# distance to view point
4024	indx = MapPeaks.GetSelectedRows()
4025	if not indx:
4026	print '***** ERROR - no peaks selected'
4027	return
4028	generalData = data['General']
4029	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4030	mapPeaks = data['Map Peaks']
4031	drawingData = data['Drawing']
4032	viewPt = np.array(drawingData['viewPoint'][0])
4033	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
4034	colLabels = [MapPeaks.GetColLabelValue(c) for c in range(MapPeaks.GetNumberCols())]
4035	cx = colLabels.index('x')
4036	cm = colLabels.index('mag')
4037	for i in indx:
4038	peak = mapPeaks[i]
4039	Dx = np.array(peak[cx:cx+3])-viewPt
4040	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
4041	print 'Peak: %5d mag= %8.2f distance = %.3f'%(i,peak[cm],dist)
4042
4043	def OnPeaksDA(event):
4044	#distance, angle
4045	indx = MapPeaks.GetSelectedRows()
4046	if len(indx) not in [2,3]:
4047	print '**** ERROR - wrong number of atoms for distance or angle calculation'
4048	return
4049	generalData = data['General']
4050	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4051	mapPeaks = data['Map Peaks']
4052	xyz = []
4053	for i in indx:
4054	xyz.append(mapPeaks[i][1:4])
4055	if len(indx) == 2:
4056	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
4057	else:
4058	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
4059
4060	def OnFourierMaps(event):
4061	generalData = data['General']
4062	mapData = generalData['Map']
4063	reflName = mapData['RefList']
4064	phaseName = generalData['Name']
4065	if 'PWDR' in reflName:
4066	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4067	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4068	reflData = reflSets[phaseName]
4069	elif 'HKLF' in reflName:
4070	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4071	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4072	mapData.update(G2mth.FourierMap(data,reflData))
4073	mapData['Flip'] = False
4074	mapSig = np.std(mapData['rho'])
4075	if not data['Drawing']: #if new drawing - no drawing data!
4076	SetupDrawingData()
4077	data['Drawing']['contourLevel'] = 1.
4078	data['Drawing']['mapSize'] = 10.
4079	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
4080	UpdateDrawAtoms()
4081	G2plt.PlotStructure(G2frame,data)
4082
4083	def OnFourClear(event):
4084	generalData = data['General']
4085	generalData['Map'] = mapDefault
4086	G2plt.PlotStructure(G2frame,data)
4087
4088	def printRho(SGLaue,rho,rhoMax):
4089	# map printing for testing purposes
4090	dim = len(rho.shape)
4091	if dim == 2:
4092	ix,jy = rho.shape
4093	for j in range(jy):
4094	line = ''
4095	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4096	line += (jy-j)*' '
4097	for i in range(ix):
4098	r = int(100*rho[i,j]/rhoMax)
4099	line += '%4d'%(r)
4100	print line+'\n'
4101	else:
4102	ix,jy,kz = rho.shape
4103	for k in range(kz):
4104	print 'k = ',k
4105	for j in range(jy):
4106	line = ''
4107	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
4108	line += (jy-j)*' '
4109	for i in range(ix):
4110	r = int(100*rho[i,j,k]/rhoMax)
4111	line += '%4d'%(r)
4112	print line+'\n'
4113	## keep this
4114
4115	def OnSearchMaps(event):
4116
4117	peaks = []
4118	mags = []
4119	print ' Begin fourier map search - can take some time'
4120	time0 = time.time()
4121	generalData = data['General']
4122	mapData = generalData['Map']
4123	if len(mapData['rho']):
4124	wx.BeginBusyCursor()
4125	try:
4126	peaks,mags,dzeros = G2mth.SearchMap(data)
4127	finally:
4128	wx.EndBusyCursor()
4129	if len(peaks):
4130	mapPeaks = np.concatenate((mags,peaks,dzeros),axis=1)
4131	data['Map Peaks'] = G2mth.sortArray(mapPeaks,0,reverse=True)
4132	print ' Map search finished, time = %.2fs'%(time.time()-time0)
4133	print ' No.peaks found:',len(peaks)
4134	Page = G2frame.dataDisplay.FindPage('Map peaks'