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source: trunk/GSASIIphsGUI.py @ 860

Last change on this file since 860 was 860, checked in by vondreele, 11 years ago
more fixes to rigid body stuff
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-03-01 20:14:21 +0000 (Fri, 01 Mar 2013) $
5	# $Author: vondreele $
6	# $Revision: 860 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 860 2013-03-01 20:14:21Z 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: 860 $")
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): #unfinished!
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=True):
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 OnThermSel(event): #needs to be seen by VecRbSizer!
3063	Obj = event.GetEventObject()
3064	RBObj = Indx[Obj.GetId()]
3065	val = Obj.GetValue()
3066	RBObj['ThermalMotion'] = ['None',[],[]]
3067	if val == 'Uiso':
3068	RBObj['ThermalMotion'] = ['Uiso',[0.01,],[False,]]
3069	elif val == 'T':
3070	RBObj['ThermalMotion'] = ['T',[0.0 for i in range(6)],[False for i in range(6)]]
3071	elif val == 'TL':
3072	RBObj['ThermalMotion'] = ['TL',[0.0 for i in range(12)],[False for i in range(12)]]
3073	elif val == 'TLS':
3074	RBObj['ThermalMotion'] = ['TLS',[0.0 for i in range(20)],[False for i in range(20)]] #SAA = S33-S11 & SBB = S22-S33
3075	wx.CallAfter(FillRigidBodyGrid,True)
3076
3077	def ThermDataSizer(RBObj):
3078
3079	def OnThermval(event):
3080	Obj = event.GetEventObject()
3081	item = Indx[Obj.GetId()]
3082	try:
3083	val = float(Obj.GetValue())
3084	RBObj['ThermalMotion'][1][item] = val
3085	except ValueError:
3086	pass
3087	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3088	G2plt.PlotStructure(G2frame,data)
3089
3090	def OnTLSRef(event):
3091	Obj = event.GetEventObject()
3092	item = Indx[Obj.GetId()]
3093	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3094
3095	thermSizer = wx.FlexGridSizer(1,9,5,5)
3096	model = RBObj['ThermalMotion']
3097	if model[0] == 'Uiso':
3098	names = ['Uiso',]
3099	elif 'T' in model[0]:
3100	names = ['T11','T22','T33','T12','T13','T23']
3101	if 'L' in model[0]:
3102	names += ['L11','L22','L33','L12','L13','L23']
3103	if 'S' in model[0]:
3104	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3105	for i,name in enumerate(names):
3106	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3107	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3108	style=wx.TE_PROCESS_ENTER)
3109	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3110	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3111	Indx[thermVal.GetId()] = i
3112	thermSizer.Add(thermVal)
3113	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3114	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3115	Tcheck.SetValue(model[2][i])
3116	Indx[Tcheck.GetId()] = i
3117	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3118	return thermSizer
3119
3120	def LocationSizer(RBObj,rbType):
3121
3122	def OnOrigRef(event):
3123	RBObj['Orig'][1] = Ocheck.GetValue()
3124
3125	def OnOrienRef(event):
3126	RBObj['Orient'][1] = Qcheck.GetValue()
3127
3128	def OnOrigX(event):
3129	Obj = event.GetEventObject()
3130	item = Indx[Obj.GetId()]
3131	try:
3132	val = float(Obj.GetValue())
3133	RBObj['Orig'][0][item] = val
3134	Obj.SetValue('%8.5f'%(val))
3135	newXYZ = G2mth.UpdateRBAtoms(Bmat,RBObj,RBData,rbType)
3136	for i,id in enumerate(RBObj['Ids']):
3137	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3138	UpdateDrawAtoms()
3139	G2plt.PlotStructure(G2frame,data)
3140	except ValueError:
3141	pass
3142
3143	def OnOrien(event):
3144	Obj = event.GetEventObject()
3145	item = Indx[Obj.GetId()]
3146	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3147	V = np.inner(Bmat,V)
3148	try:
3149	val = float(Obj.GetValue())
3150	if item:
3151	V[item-1] = val
3152	else:
3153	A = val
3154	Obj.SetValue('%8.5f'%(val))
3155	V = np.inner(Amat,V)
3156	Q = G2mth.AVdeg2Q(A,V)
3157	if not any(Q):
3158	raise ValueError
3159	RBObj['Orient'][0] = Q
3160	newXYZ = G2mth.UpdateRBAtoms(Bmat,RBObj,RBData,rbType)
3161	for i,id in enumerate(RBObj['Ids']):
3162	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3163	UpdateDrawAtoms()
3164	G2plt.PlotStructure(G2frame,data)
3165	except ValueError:
3166	pass
3167
3168	topSizer = wx.FlexGridSizer(2,6,5,5)
3169	Orig = RBObj['Orig'][0]
3170	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3171	OrienV = np.inner(Bmat,OrienV)
3172	Orien = [Orien,]
3173	Orien.extend(OrienV/nl.norm(OrienV))
3174	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3175	for ix,x in enumerate(Orig):
3176	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3177	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3178	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3179	Indx[origX.GetId()] = ix
3180	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3181	topSizer.Add((5,0),)
3182	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3183	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3184	Ocheck.SetValue(RBObj['Orig'][1])
3185	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3186	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3187	for ix,x in enumerate(Orien):
3188	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3189	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3190	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3191	Indx[orien.GetId()] = ix
3192	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3193	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3194	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3195	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3196	Qcheck.SetValue(RBObj['Orient'][1])
3197	topSizer.Add(Qcheck)
3198	return topSizer
3199
3200	def ResrbSizer(RBObj):
3201	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3202
3203	def OnTorsionRef(event):
3204	Obj = event.GetEventObject()
3205	item = Indx[Obj.GetId()]
3206	RBObj['Torsions'][item][1] = Obj.GetValue()
3207
3208	def OnTorsion(event):
3209	Obj = event.GetEventObject()
3210	item = Indx[Obj.GetId()]
3211	try:
3212	val = float(Obj.GetValue())
3213	RBObj['Torsions'][item][0] = val
3214	newXYZ = G2mth.UpdateResRBAtoms(Bmat,RBObj,RBData['Residue'])
3215	for i,id in enumerate(RBObj['Ids']):
3216	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3217	except ValueError:
3218	pass
3219	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3220	data['Drawing']['Atoms'] = []
3221	UpdateDrawAtoms()
3222	drawAtoms.ClearSelection()
3223	G2plt.PlotStructure(G2frame,data)
3224
3225	def OnDelResRB(event):
3226	Obj = event.GetEventObject()
3227	RBId = Indx[Obj.GetId()]
3228	RBData['Residue'][RBId]['useCount'] -= 1
3229	RBObjs = data['RBModels']['Residue']
3230	for rbObj in RBObjs:
3231	if RBId == rbObj['RBId']:
3232	data['RBModels']['Residue'].remove(rbObj)
3233	G2plt.PlotStructure(G2frame,data)
3234	wx.CallAfter(FillRigidBodyGrid,True)
3235
3236	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3237	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3238	topLine = wx.BoxSizer(wx.HORIZONTAL)
3239	topLine.Add(wx.StaticText(RigidBodies,-1,
3240	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3241	rbId = RBObj['RBId']
3242	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3243	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3244	Indx[delRB.GetId()] = rbId
3245	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3246	resrbSizer.Add(topLine)
3247	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3248	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3249	torSizer = wx.FlexGridSizer(1,6,5,5)
3250	for itors,tors in enumerate(RBObj['Torsions']):
3251	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3252	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3253	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3254	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3255	Indx[torsTxt.GetId()] = itors
3256	torSizer.Add(torsTxt)
3257	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3258	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3259	torCheck.SetValue(tors[1])
3260	Indx[torCheck.GetId()] = itors
3261	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3262	resrbSizer.Add(torSizer)
3263	tchoice = ['None','Uiso','T','TL','TLS']
3264	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3265	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3266	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3267	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3268	Indx[thermSel.GetId()] = RBObj
3269	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3270	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3271	resrbSizer.Add(thermSizer)
3272	if RBObj['ThermalMotion'][0] != 'None':
3273	resrbSizer.Add(ThermDataSizer(RBObj))
3274	return resrbSizer
3275
3276	def VecrbSizer(RBObj):
3277	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3278
3279	def OnDelVecRB(event):
3280	Obj = event.GetEventObject()
3281	RBId = Indx[Obj.GetId()]
3282	RBData['Vector'][RBId]['useCount'] -= 1
3283	RBObjs = data['RBModels']['Vector']
3284	for rbObj in RBObjs:
3285	if RBId == rbObj['RBId']:
3286	data['RBModels']['Vector'].remove(rbObj)
3287	G2plt.PlotStructure(G2frame,data)
3288	wx.CallAfter(FillRigidBodyGrid,True)
3289
3290	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3291	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3292	topLine = wx.BoxSizer(wx.HORIZONTAL)
3293	topLine.Add(wx.StaticText(RigidBodies,-1,
3294	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3295	rbId = RBObj['RBId']
3296	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3297	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3298	Indx[delRB.GetId()] = rbId
3299	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3300	vecrbSizer.Add(topLine)
3301	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3302	tchoice = ['None','Uiso','T','TL','TLS']
3303	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3304	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3305	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3306	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3307	Indx[thermSel.GetId()] = RBObj
3308	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3309	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3310	vecrbSizer.Add(thermSizer)
3311	if RBObj['ThermalMotion'][0] != 'None':
3312	vecrbSizer.Add(ThermDataSizer(RBObj))
3313	return vecrbSizer
3314
3315	G2frame.dataFrame.SetStatusText('')
3316	mainSizer = wx.BoxSizer(wx.VERTICAL)
3317	if not data['RBModels']:
3318	mainSizer.Add((5,5),0)
3319	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3320	mainSizer.Add((5,5),0)
3321	if 'Residue' in data['RBModels']:
3322	mainSizer.Add((5,5),0)
3323	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3324	mainSizer.Add((5,5),0)
3325	for RBObj in data['RBModels']['Residue']:
3326	mainSizer.Add(ResrbSizer(RBObj))
3327	if 'Vector' in data['RBModels']:
3328	mainSizer.Add((5,5),0)
3329	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3330	mainSizer.Add((5,5),0)
3331	for RBObj in data['RBModels']['Vector']:
3332	mainSizer.Add(VecrbSizer(RBObj))
3333
3334	RigidBodies.SetSizer(mainSizer)
3335	mainSizer.FitInside(G2frame.dataFrame)
3336	Size = mainSizer.GetMinSize()
3337	Size[0] += 40
3338	Size[1] = max(Size[1],290) + 35
3339	RigidBodies.SetSize(Size)
3340	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3341	Size[1] = min(Size[1],450)
3342	G2frame.dataFrame.setSizePosLeft(Size)
3343
3344	def OnRBCopyParms(event):
3345	RBObjs = []
3346	for rbType in ['Vector','Residue']:
3347	RBObjs += data['RBModels'].get(rbType,[])
3348	if not len(RBObjs):
3349	print '** ERROR - no rigid bodies defined **'
3350	return
3351	if len(RBObjs) == 1:
3352	print '** INFO - only one rigid body defined; nothing to copy to **'
3353	return
3354	Source = []
3355	sourceRB = {}
3356	for RBObj in RBObjs:
3357	Source.append(RBObj['RBname'])
3358	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3359	if dlg.ShowModal() == wx.ID_OK:
3360	sel = dlg.GetSelection()
3361	name = Source[sel]
3362	for item in ['Orig','Orient','ThermalMotion']:
3363	sourceRB.update({item:RBObjs[sel][item],})
3364	dlg.Destroy()
3365	if not sourceRB:
3366	return
3367	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3368	if dlg.ShowModal() == wx.ID_OK:
3369	sel = dlg.GetSelections()
3370	for x in sel:
3371	RBObjs[x].update(sourceRB)
3372	G2plt.PlotStructure(G2frame,data)
3373	wx.CallAfter(FillRigidBodyGrid(True))
3374
3375	def OnRBAssign(event):
3376
3377	RBData = G2frame.PatternTree.GetItemPyData(
3378	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3379	rbNames = {}
3380	for rbVec in RBData['Vector']:
3381	if rbVec != 'AtInfo':
3382	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3383	for rbRes in RBData['Residue']:
3384	if rbRes != 'AtInfo':
3385	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3386	if not rbNames:
3387	print '** ERROR - no rigid bodies defined **'
3388	return
3389	general = data['General']
3390	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3391	cx,ct = general['AtomPtrs'][:2]
3392	atomData = data['Atoms']
3393	Indx = {}
3394	atInd = [-1,-1,-1]
3395	data['testRBObj'] = {}
3396
3397	def Draw():
3398
3399	def OnOk(event):
3400	rbType = data['testRBObj']['rbType']
3401	RBObjs = data['RBModels'].get(rbType,[])
3402	rbObj = data['testRBObj']['rbObj']
3403	rbId = rbObj['RBId']
3404	newXYZ = G2mth.UpdateRBAtoms(Bmat,rbObj,RBData,rbType)
3405	Ids = []
3406	dmax = 0.0
3407	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3408	for xyz in newXYZ:
3409	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3410	dmax = max(dmax,np.min(dist))
3411	id = np.argmin(dist)
3412	Ids.append(atomData[id][-1])
3413	atomData[id][cx:cx+3] = xyz
3414	if dmax > 0.5:
3415	print '** WARNING - some atoms not found or misidentified **'
3416	print '** check torsion angles & try again **'
3417	OkBtn.SetLabel('Not Ready')
3418	OkBtn.Enable(False)
3419	return
3420	rbObj['Ids'] = Ids
3421	rbObj['ThermalMotion'] = ['None',[],[]] #type,values,flags
3422	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3423	RBObjs.append(rbObj)
3424	data['RBModels'][rbType] = RBObjs
3425	RBData[rbType][rbId]['useCount'] += 1
3426	del data['testRBObj']
3427	G2plt.PlotStructure(G2frame,data)
3428	FillRigidBodyGrid(True)
3429
3430	def OnCancel(event):
3431	del data['testRBObj']
3432	FillRigidBodyGrid(True)
3433
3434	def OnRBSel(event):
3435	selection = rbSel.GetValue()
3436	rbType,rbId = rbNames[selection]
3437	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3438	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3439	data['testRBObj']['rbType'] = rbType
3440	data['testRBObj']['rbData'] = RBData
3441	data['testRBObj']['Sizers'] = {}
3442	rbRef = RBData[rbType][rbId]['rbRef']
3443	data['testRBObj']['rbRef'] = rbRef
3444	refType = []
3445	refName = []
3446	for ref in rbRef[:3]:
3447	reftype = data['testRBObj']['rbAtTypes'][ref]
3448	refType.append(reftype)
3449	refName.append(reftype+' '+str(rbRef[0]))
3450	atNames,AtNames = fillAtNames(refType,atomData,ct)
3451	data['testRBObj']['atNames'] = atNames
3452	data['testRBObj']['AtNames'] = AtNames
3453	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3454	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3455	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3456	data['testRBObj']['torAtms'] = []
3457	for item in RBData[rbType][rbId].get('rbSeq',[]):
3458	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3459	data['testRBObj']['torAtms'].append([-1,-1,-1])
3460	Draw()
3461
3462	def fillAtNames(refType,atomData,ct):
3463	atNames = [{},{},{}]
3464	AtNames = {}
3465	for iatm,atom in enumerate(atomData):
3466	AtNames[atom[ct-1]] = iatm
3467	for i,reftype in enumerate(refType):
3468	if atom[ct] == reftype:
3469	atNames[i][atom[ct-1]] = iatm
3470	return atNames,AtNames
3471
3472	def OnAtOrigPick(event):
3473	Obj = event.GetEventObject()
3474	item = Indx[Obj.GetId()]
3475	atName = Obj.GetValue()
3476	rbType = data['testRBObj']['rbType']
3477	atInd[0] = atNames[item][atName]
3478	if 'Vector' in rbType:
3479	rbObj = data['testRBObj']['rbObj']
3480	rbId = rbObj['RBId']
3481	rbRef = data['testRBObj']['rbRef']
3482	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3483	nref = atNames[item][atName]
3484	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3485	Nxyz = np.array(atomData[nref][cx:cx+3])
3486	Orig = Nxyz-Oxyz
3487	data['testRBObj']['rbObj']['Orig'][0] = Orig
3488	else:
3489	Orig = atomData[atNames[item][atName]][cx:cx+3]
3490	data['testRBObj']['rbObj']['Orig'][0] = Orig
3491	for x,item in zip(Orig,Xsizers):
3492	item.SetLabel('%10.5f'%(x))
3493	G2plt.PlotStructure(G2frame,data)
3494
3495	def OnAtQPick(event):
3496	Obj = event.GetEventObject()
3497	item = Indx[Obj.GetId()]
3498	atName = Obj.GetValue()
3499	atInd[item] = atNames[item][atName]
3500	if any([x<0 for x in atInd]):
3501	return
3502	OkBtn.SetLabel('OK')
3503	OkBtn.Enable(True)
3504	rbType = data['testRBObj']['rbType']
3505	rbObj = data['testRBObj']['rbObj']
3506	rbId = rbObj['RBId']
3507	rbRef = data['testRBObj']['rbRef']
3508	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3509	rbOrig = rbXYZ[rbRef[0]]
3510	VAR = rbXYZ[rbRef[1]]-rbOrig
3511	VBR = rbXYZ[rbRef[2]]-rbOrig
3512	if rbType == 'Vector':
3513	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3514	else:
3515	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3516	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3517	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3518	VCC = np.cross(VAR,VAC)
3519	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3520	VAR = G2mth.prodQVQ(QuatA,VAR)
3521	VBR = G2mth.prodQVQ(QuatA,VBR)
3522	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3523	QuatC = G2mth.prodQQ(QuatB,QuatA)
3524	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3525	for x,item in zip(QuatC,Osizers):
3526	item.SetLabel('%10.4f'%(x))
3527	if rbType == 'Vector':
3528	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3529	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3530	Orig = Nxyz-Oxyz
3531	data['testRBObj']['rbObj']['Orig'][0] = Orig
3532	for x,item in zip(Orig,Xsizers):
3533	item.SetLabel('%10.5f'%(x))
3534	G2plt.PlotStructure(G2frame,data)
3535
3536	def OnTorAngle(event):
3537	OkBtn.SetLabel('OK')
3538	OkBtn.Enable(True)
3539	Obj = event.GetEventObject()
3540	[tor,torSlide] = Indx[Obj.GetId()]
3541	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3542	try:
3543	value = float(Obj.GetValue())
3544	except ValueError:
3545	value = Tors[0]
3546	Tors[0] = value
3547	Obj.SetValue('%8.3f'%(value))
3548	torSlide.SetValue(int(value*10))
3549	G2plt.PlotStructure(G2frame,data)
3550
3551	def OnTorSlide(event):
3552	OkBtn.SetLabel('OK')
3553	OkBtn.Enable(True)
3554	Obj = event.GetEventObject()
3555	tor,ang = Indx[Obj.GetId()]
3556	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3557	val = float(Obj.GetValue())/10.
3558	Tors[0] = val
3559	ang.SetValue('%8.3f'%(val))
3560	G2plt.PlotStructure(G2frame,data)
3561
3562	if len(data['testRBObj']):
3563	G2plt.PlotStructure(G2frame,data)
3564
3565	RigidBodies.DestroyChildren()
3566	mainSizer = wx.BoxSizer(wx.VERTICAL)
3567	mainSizer.Add((5,5),0)
3568	if data['testRBObj']:
3569	Xsizers = []
3570	Osizers = []
3571	rbObj = data['testRBObj']['rbObj']
3572	rbName = rbObj['RBname']
3573	rbId = rbObj['RBId']
3574	Orig = rbObj['Orig'][0]
3575	Orien = rbObj['Orient'][0]
3576	rbRef = data['testRBObj']['rbRef']
3577	Torsions = rbObj['Torsions']
3578	refName = []
3579	for ref in rbRef:
3580	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3581	atNames = data['testRBObj']['atNames']
3582	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3583	0,wx.ALIGN_CENTER_VERTICAL)
3584	mainSizer.Add((5,5),0)
3585	OriSizer = wx.FlexGridSizer(1,5,5,5)
3586	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3587	for ix,x in enumerate(Orig):
3588	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3589	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3590	Xsizers.append(origX)
3591	OriSizer.Add((5,0),)
3592	if len(atomData):
3593	choice = atNames[0].keys()
3594	choice.sort()
3595	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3596	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3597	for ix,x in enumerate(Orien):
3598	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3599	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3600	Osizers.append(orien)
3601	data['testRBObj']['Sizers']['Osizers'] = Osizers
3602	mainSizer.Add(OriSizer)
3603	mainSizer.Add((5,5),0)
3604	RefSizer = wx.FlexGridSizer(1,7,5,5)
3605	if len(atomData):
3606	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3607	for i in [0,1,2]:
3608	choice = ['',]+atNames[i].keys()
3609	choice.sort()
3610	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3611	atPick = wx.ComboBox(RigidBodies,-1,value='',
3612	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3613	if i:
3614	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3615	else:
3616	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3617	Indx[atPick.GetId()] = i
3618	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3619	mainSizer.Add(RefSizer)
3620	mainSizer.Add((5,5),0)
3621	if Torsions:
3622	AtNames = data['testRBObj']['AtNames']
3623	rbAtTypes = data['testRBObj']['rbAtTypes']
3624	rbSeq = RBData['Residue'][rbId]['rbSeq']
3625	TorSizer = wx.FlexGridSizer(1,4)
3626	TorSizer.AddGrowableCol(1,1)
3627	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3628	torName = ''
3629	for item in [seq[0],seq[1],seq[3][0]]:
3630	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3631	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3632	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3633	torSlide.SetRange(0,3600)
3634	torSlide.SetValue(int(torsion[0]*10.))
3635	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3636	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3637	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3638	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3639	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3640	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3641	Indx[torSlide.GetId()] = [t,ang]
3642	Indx[ang.GetId()] = [t,torSlide]
3643	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3644	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3645	else:
3646	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3647	else:
3648	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3649	mainSizer.Add((5,5),0)
3650	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3651	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3652	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3653	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3654	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3655	topSizer.Add((5,5),0)
3656	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3657	mainSizer.Add(topSizer)
3658
3659	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3660	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3661	OkBtn.Enable(False)
3662	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3663	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3664	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3665	btnSizer.Add((20,20),1)
3666	btnSizer.Add(OkBtn)
3667	btnSizer.Add(CancelBtn)
3668	btnSizer.Add((20,20),1)
3669	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3670	RigidBodies.SetSizer(mainSizer)
3671	Size = mainSizer.Fit(RigidBodies)
3672	Size[0] += 40
3673	Size[1] = min(max(Size[1],290) + 35,560)
3674	RigidBodies.SetSize(Size)
3675	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3676	G2frame.dataFrame.setSizePosLeft(Size)
3677	Draw()
3678
3679	def OnAutoFindResRB(event):
3680	RBData = G2frame.PatternTree.GetItemPyData(
3681	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3682	rbKeys = RBData['Residue'].keys()
3683	rbKeys.remove('AtInfo')
3684	if not len(rbKeys):
3685	print '** ERROR - no residue rigid bodies are defined **'
3686	return
3687	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3688	RBIds = dict(zip(RBNames,rbKeys))
3689	general = data['General']
3690	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3691	Atoms = data['Atoms']
3692	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3693	if 'macro' not in general['Type']:
3694	print '** ERROR - this phase is not a macromolecule **'
3695	return
3696	if not len(Atoms):
3697	print '** ERROR - this phase has no atoms **'
3698	return
3699	RBObjs = []
3700	cx,ct = general['AtomPtrs'][:2]
3701	iatm = 0
3702	wx.BeginBusyCursor()
3703	try:
3704	while iatm < len(Atoms):
3705	atom = Atoms[iatm]
3706	res = atom[1].strip()
3707	numChain = ' %s %s'%(atom[0],atom[2])
3708	if res not in RBIds or atom[ct-1] == 'OXT':
3709	iatm += 1
3710	continue #skip for OXT, water molecules, etc.
3711	rbRes = RBData['Residue'][RBIds[res]]
3712	rbRef = rbRes['rbRef']
3713	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3714	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3715	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3716	rbAtoms = []
3717	rbIds = []
3718	for iratm in range(len(rbRes['atNames'])):
3719	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3720	rbIds.append(Atoms[iatm][20])
3721	iatm += 1 #puts this at beginning of next residue?
3722	Orig = rbAtoms[rbRef[0]]
3723	rbObj['RBId'] = RBIds[res]
3724	rbObj['Ids'] = rbIds
3725	rbObj['Orig'] = [Orig,False]
3726	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3727	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3728	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3729	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3730	VCC = np.cross(VAR,VAC)
3731	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3732	VAR = G2mth.prodQVQ(QuatA,VAR)
3733	VBR = G2mth.prodQVQ(QuatA,VBR)
3734	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3735	QuatC = G2mth.prodQQ(QuatB,QuatA)
3736	rbObj['Orient'] = [QuatC,' ']
3737	rbObj['ThermalMotion'] = ['None',[],[]] #type,values,flags
3738	SXYZ = []
3739	TXYZ = []
3740	rbObj['Torsions'] = []
3741	for i,xyz in enumerate(rbRes['rbXYZ']):
3742	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3743	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3744	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3745	VBR = SXYZ[Oatm]-SXYZ[Patm]
3746	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3747	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3748	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3749	ang = 180.*D/np.pi
3750	rbObj['Torsions'].append([ang,False])
3751	for ride in Riders:
3752	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3753	rbRes['useCount'] += 1
3754	RBObjs.append(rbObj)
3755	data['RBModels']['Residue'] = RBObjs
3756	for RBObj in RBObjs:
3757	newXYZ = G2mth.UpdateResRBAtoms(Bmat,RBObj,RBData['Residue'])
3758	for i,id in enumerate(RBObj['Ids']):
3759	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3760	finally:
3761	wx.EndBusyCursor()
3762	wx.CallAfter(FillRigidBodyGrid,True)
3763
3764	def OnRBRemoveAll(event):
3765	data['RBModels']['Residue'] = []
3766	data['RBModels']['Vector'] = []
3767	RBData = G2frame.PatternTree.GetItemPyData(
3768	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3769	for RBType in ['Vector','Residue']:
3770	for rbId in RBData[RBType]:
3771	RBData[RBType][rbId]['useCount'] = 0
3772	FillRigidBodyGrid(True)
3773
3774	def OnGlobalResRBRef(event):
3775	RBObjs = data['RBModels']['Residue']
3776	names = ['Origin','Orientation',]
3777	nTor = 0
3778	for rbObj in RBObjs:
3779	nTor = max(nTor,len(rbObj['Torsions']))
3780	names += ['Torsion '+str(i) for i in range(nTor)]
3781	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3782	if dlg.ShowModal() == wx.ID_OK:
3783	sel = dlg.GetSelections()
3784	parms = []
3785	for x in sel:
3786	parms.append(names[x])
3787	wx.BeginBusyCursor()
3788	try:
3789	for rbObj in RBObjs:
3790	if 'Origin' in parms:
3791	rbObj['Orig'][1] = True
3792	else:
3793	rbObj['Orig'][1] = False
3794	if 'Orientation' in parms:
3795	rbObj['Orient'][1] = 'Q'
3796	else:
3797	rbObj['Orient'][1] = ' '
3798	for i in range(len(rbObj['Torsions'])):
3799	if 'Torsion '+str(i) in parms:
3800	rbObj['Torsions'][i][1] = True
3801	else:
3802	rbObj['Torsions'][i][1] = False
3803	finally:
3804	wx.EndBusyCursor()
3805	FillRigidBodyGrid()
3806
3807
3808	################################################################################
3809	##### Pawley routines
3810	################################################################################
3811
3812	def FillPawleyReflectionsGrid():
3813	G2frame.dataFrame.SetStatusText('')
3814
3815	def KeyEditPawleyGrid(event):
3816	colList = G2frame.PawleyRefl.GetSelectedCols()
3817	PawleyPeaks = data['Pawley ref']
3818	if event.GetKeyCode() == wx.WXK_RETURN:
3819	event.Skip(True)
3820	elif event.GetKeyCode() == wx.WXK_CONTROL:
3821	event.Skip(True)
3822	elif event.GetKeyCode() == wx.WXK_SHIFT:
3823	event.Skip(True)
3824	elif colList:
3825	G2frame.PawleyRefl.ClearSelection()
3826	key = event.GetKeyCode()
3827	for col in colList:
3828	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3829	if key == 89: #'Y'
3830	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3831	elif key == 78: #'N'
3832	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3833	FillPawleyReflectionsGrid()
3834
3835	if 'Pawley ref' in data:
3836	PawleyPeaks = data['Pawley ref']
3837	rowLabels = []
3838	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3839	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3840	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3841	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3842	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3843	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3844	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3845	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3846	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3847	if c in [5,6]:
3848	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3849	else:
3850	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3851	G2frame.PawleyRefl.SetMargins(0,0)
3852	G2frame.PawleyRefl.AutoSizeColumns(False)
3853	G2frame.dataFrame.setSizePosLeft([500,300])
3854
3855	def OnPawleyLoad(event):
3856	generalData = data['General']
3857	dmin = generalData['Pawley dmin']
3858	cell = generalData['Cell'][1:7]
3859	A = G2lat.cell2A(cell)
3860	SGData = generalData['SGData']
3861	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3862	PawleyPeaks = []
3863	wx.BeginBusyCursor()
3864	try:
3865	for h,k,l,d in HKLd:
3866	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3867	if not ext:
3868	mul *= 2 #for powder multiplicity
3869	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3870	finally:
3871	wx.EndBusyCursor()
3872	data['Pawley ref'] = PawleyPeaks
3873	FillPawleyReflectionsGrid()
3874
3875	def OnPawleyEstimate(event):
3876	try:
3877	Refs = data['Pawley ref']
3878	Histograms = data['Histograms']
3879	except KeyError:
3880	print '** Error - no histograms defined for this phase **'
3881	return
3882	HistoNames = Histograms.keys()
3883	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3884	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3885	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
3886	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3887	wave = G2mth.getWave(Inst)
3888	posCorr = Inst['Zero'][1]
3889	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3890
3891	wx.BeginBusyCursor()
3892	try:
3893	for ref in Refs:
3894	pos = 2.0asind(wave/(2.0ref[4]))
3895	if 'Bragg' in Sample['Type']:
3896	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3897	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3898	else: #Debye-Scherrer - simple but maybe not right
3899	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3900	indx = np.searchsorted(xdata[0],pos)
3901	try:
3902	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3903	dx = xdata[0][indx+1]-xdata[0][indx]
3904	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
3905	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3906	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
3907	ref[6] /= (Lorenzpolaref[3])
3908	except IndexError:
3909	pass
3910	finally:
3911	wx.EndBusyCursor()
3912	FillPawleyReflectionsGrid()
3913
3914	def OnPawleyUpdate(event):
3915	try:
3916	Refs = data['Pawley ref']
3917	Histograms = data['Histograms']
3918	except KeyError:
3919	print '** Error - no histograms defined for this phase **'
3920	return
3921	HistoNames = Histograms.keys()
3922	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3923	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
3924
3925	wx.BeginBusyCursor()
3926	try:
3927	for iref,ref in enumerate(Refs):
3928	try:
3929	if refData[iref][9] < 0.:
3930	ref[6] = abs(refData[iref][9])
3931	ref[7] = 1.0
3932	except IndexError:
3933	pass
3934	finally:
3935	wx.EndBusyCursor()
3936	FillPawleyReflectionsGrid()
3937
3938	def OnPawleyDelete(event): #doesn't work
3939	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
3940	wx.YES_NO \| wx.ICON_QUESTION)
3941	try:
3942	result = dlg.ShowModal()
3943	if result == wx.ID_YES:
3944	Refs = data['Pawley ref']
3945	Ind = G2frame.PawleyRefl.GetSelectedRows()
3946	Ind.sort()
3947	Ind.reverse()
3948	for ind in Ind:
3949	Refs = np.delete(Refs,ind,0)
3950	data['Pawley ref'] = Refs
3951	FillPawleyReflectionsGrid()
3952	finally:
3953	dlg.Destroy()
3954
3955	################################################################################
3956	##### Fourier routines
3957	################################################################################
3958
3959	def FillMapPeaksGrid():
3960
3961	def RowSelect(event):
3962	r,c = event.GetRow(),event.GetCol()
3963	if r < 0 and c < 0:
3964	if MapPeaks.IsSelection():
3965	MapPeaks.ClearSelection()
3966	else:
3967	for row in range(MapPeaks.GetNumberRows()):
3968	MapPeaks.SelectRow(row,True)
3969
3970	elif c < 0: #only row clicks
3971	if event.ControlDown():
3972	if r in MapPeaks.GetSelectedRows():
3973	MapPeaks.DeselectRow(r)
3974	else:
3975	MapPeaks.SelectRow(r,True)
3976	elif event.ShiftDown():
3977	indxs = MapPeaks.GetSelectedRows()
3978	MapPeaks.ClearSelection()
3979	ibeg = 0
3980	if indxs:
3981	ibeg = indxs[-1]
3982	for row in range(ibeg,r+1):
3983	MapPeaks.SelectRow(row,True)
3984	else:
3985	MapPeaks.ClearSelection()
3986	MapPeaks.SelectRow(r,True)
3987	elif r < 0: #a column pick
3988	mapPeaks = data['Map Peaks']
3989	c = event.GetCol()
3990	if colLabels[c] == 'mag':
3991	mapPeaks = G2mth.sortArray(mapPeaks,c,reverse=True)
3992	elif colLabels[c] in ['x','y','z','dzero']:
3993	mapPeaks = G2mth.sortArray(mapPeaks,c)
3994	else:
3995	return
3996	data['Map Peaks'] = mapPeaks
3997	wx.CallAfter(FillMapPeaksGrid)
3998	G2plt.PlotStructure(G2frame,data)
3999
4000	G2frame.dataFrame.setSizePosLeft([450,300])
4001	G2frame.dataFrame.SetStatusText('')
4002	if 'Map Peaks' in data:
4003	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4004	mapPeaks = data['Map Peaks']
4005	rowLabels = []
4006	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4007	colLabels = ['mag','x','y','z','dzero']
4008	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4009	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4010	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4011	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4012	for r in range(MapPeaks.GetNumberRows()):
4013	for c in range(MapPeaks.GetNumberCols()):
4014	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4015	MapPeaks.SetMargins(0,0)
4016	MapPeaks.AutoSizeColumns(False)
4017
4018	def OnPeaksMove(event):
4019	if 'Map Peaks' in data:
4020	mapPeaks = np.array(data['Map Peaks'])
4021	peakMax = np.max(mapPeaks.T[0])
4022	Ind = MapPeaks.GetSelectedRows()
4023	for ind in Ind:
4024	mag,x,y,z,d = mapPeaks[ind]
4025	AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
4026
4027	def OnPeaksClear(event):
4028	data['Map Peaks'] = []
4029	FillMapPeaksGrid()
4030	G2plt.PlotStructure(G2frame,data)
4031
4032	def OnPeaksDelete(event):
4033	if 'Map Peaks' in data:
4034	mapPeaks = data['Map Peaks']
4035	Ind = MapPeaks.GetSelectedRows()
4036	Ind.sort()
4037	Ind.reverse()
4038	for ind in Ind:
4039	mapPeaks = np.delete(mapPeaks,ind,0)
4040	data['Map Peaks'] = mapPeaks
4041	FillMapPeaksGrid()
4042	G2plt.PlotStructure(G2frame,data)
4043
4044	def OnPeaksEquiv(event):
4045	if 'Map Peaks' in data:
4046	mapPeaks = data['Map Peaks']
4047	Ind = MapPeaks.GetSelectedRows()
4048	if Ind:
4049	wx.BeginBusyCursor()
4050	try:
4051	Ind = G2mth.PeaksEquiv(data,Ind)
4052	for r in range(MapPeaks.GetNumberRows()):
4053	if r in Ind:
4054	MapPeaks.SelectRow(r,addToSelected=True)
4055	else:
4056	MapPeaks.DeselectRow(r)
4057	finally:
4058	wx.EndBusyCursor()
4059	G2plt.PlotStructure(G2frame,data)
4060
4061	def OnShowBonds(event):
4062	generalData = data['General']
4063	if generalData['Map']['Show bonds']:
4064	generalData['Map']['Show bonds'] = False
4065	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Show bonds')
4066	else:
4067	generalData['Map']['Show bonds'] = True
4068	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Hide bonds')
4069	FillMapPeaksGrid()
4070	G2plt.PlotStructure(G2frame,data)
4071
4072	def OnPeaksUnique(event):
4073	if 'Map Peaks' in data:
4074	mapPeaks = data['Map Peaks']
4075	Ind = MapPeaks.GetSelectedRows()
4076	if Ind:
4077	wx.BeginBusyCursor()
4078	try:
4079	Ind = G2mth.PeaksUnique(data,Ind)
4080	for r in range(MapPeaks.GetNumberRows()):
4081	if r in Ind:
4082	MapPeaks.SelectRow(r,addToSelected=True)
4083	else:
4084	MapPeaks.DeselectRow(r)
4085	finally:
4086	wx.EndBusyCursor()
4087	G2plt.PlotStructure(G2frame,data)
4088
4089	def OnPeaksViewPoint(event):
4090	# set view point
4091	indx = MapPeaks.GetSelectedRows()
4092	if not indx:
4093	print '***** ERROR - no peaks selected'
4094	return
4095	mapPeaks = data['Map Peaks']
4096	drawingData = data['Drawing']
4097	drawingData['viewPoint'][0] = mapPeaks[indx[0]][1:4]
4098	G2plt.PlotStructure(G2frame,data)
4099
4100	def OnPeaksDistVP(event):
4101	# distance to view point
4102	indx = MapPeaks.GetSelectedRows()
4103	if not indx:
4104	print '***** ERROR - no peaks selected'
4105	return
4106	generalData = data['General']
4107	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4108	mapPeaks = data['Map Peaks']
4109	drawingData = data['Drawing']
4110	viewPt = np.array(drawingData['viewPoint'][0])
4111	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
4112	colLabels = [MapPeaks.GetColLabelValue(c) for c in range(MapPeaks.GetNumberCols())]
4113	cx = colLabels.index('x')
4114	cm = colLabels.index('mag')
4115	for i in indx:
4116	peak = mapPeaks[i]
4117	Dx = np.array(peak[cx:cx+3])-viewPt
4118	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
4119	print 'Peak: %5d mag= %8.2f distance = %.3f'%(i,peak[cm],dist)
4120
4121	def OnPeaksDA(event):
4122	#distance, angle
4123	indx = MapPeaks.GetSelectedRows()
4124	if len(indx) not in [2,3]:
4125	print '**** ERROR - wrong number of atoms for distance or angle calculation'
4126	return
4127	generalData = data['General']
4128	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4129	mapPeaks = data['Map Peaks']
4130	xyz = []
4131	for i in indx:
4132	xyz.append(mapPeaks[i][1:4])
4133	if len(indx) == 2:
4134	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
4135	else:
4136	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
4137
4138	def OnFourierMaps(event):
4139	generalData = data['General']
4140	mapData = generalData['Map']
4141	reflName = mapData['RefList']
4142	phaseName = generalData['Name']
4143	if 'PWDR' in reflName:
4144	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)