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source: trunk/GSASIIphsGUI.py @ 995

Last change on this file since 995 was 995, checked in by vondreele, 10 years ago
remove extra imports, etc. from GSASIIddataGUI.py Select page --> Select tab fix doubling up for draw atoms
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-07-17 17:54:44 +0000 (Wed, 17 Jul 2013) $
5	# $Author: vondreele $
6	# $Revision: 995 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 995 2013-07-17 17:54:44Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	-------------------------
13
14	Module to create the GUI for display of phase information
15	in the data display window when a phase is selected.
16	Phase information is stored in one or more
17	:ref:`Phase Tree Item <Phase_table>` objects.
18	Note that there are functions
19	that respond to some tabs in the phase GUI in other modules
20	(such as GSASIIddata).
21
22	'''
23	import wx
24	import wx.grid as wg
25	import wx.lib.gridmovers as wgmove
26	import wx.wizard as wz
27	import matplotlib as mpl
28	import math
29	import copy
30	import time
31	import sys
32	import random as ran
33	import cPickle
34	import GSASIIpath
35	GSASIIpath.SetVersionNumber("$Revision: 995 $")
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIIElem as G2elem
39	import GSASIIElemGUI as G2elemGUI
40	import GSASIIddataGUI as G2ddG
41	import GSASIIplot as G2plt
42	import GSASIIgrid as G2gd
43	import GSASIIIO as G2IO
44	import GSASIIstrMain as G2stMn
45	import GSASIImath as G2mth
46	import GSASIIpwd as G2pwd
47	import numpy as np
48	import numpy.linalg as nl
49	import numpy.ma as ma
50
51	VERY_LIGHT_GREY = wx.Colour(235,235,235)
52	WHITE = wx.Colour(255,255,255)
53	BLACK = wx.Colour(0,0,0)
54	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
55	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
56	# trig functions in degrees
57	sind = lambda x: np.sin(x*np.pi/180.)
58	tand = lambda x: np.tan(x*np.pi/180.)
59	cosd = lambda x: np.cos(x*np.pi/180.)
60	asind = lambda x: 180.*np.arcsin(x)/np.pi
61	acosd = lambda x: 180.*np.arccos(x)/np.pi
62
63	def SetPhaseWindow(mainFrame,phasePage,mainSizer):
64	phasePage.SetSizer(mainSizer)
65	Size = mainSizer.GetMinSize()
66	Size[0] += 40
67	Size[1] = max(Size[1],430) + 35
68	phasePage.SetSize(Size)
69	phasePage.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
70	mainFrame.setSizePosLeft(Size)
71
72	def UpdatePhaseData(G2frame,Item,data,oldPage):
73	'''Create the data display window contents when a phase is clicked on
74	in the man (data tree) window.
75	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
76	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
77	when a tree item is selected.
78
79	:param wx.frame G2frame: the main GSAS-II frame object
80	:param wx.TreeItemId Item: the tree item that was selected
81	:param dict data: all the information on the phase in a dictionary
82	:param int oldPage: This sets a tab to select when moving
83	from one phase to another, in which case the same tab is selected
84	to display first. This is set only when the previous data tree
85	selection is a phase, if not the value is None. The default action
86	is to bring up the General tab.
87
88	'''
89
90	#patch
91	if 'RBModels' not in data:
92	data['RBModels'] = {}
93	if 'MCSA' not in data:
94	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[0.3,3.],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
95	if isinstance(data['MCSA']['Results'],dict):
96	data['MCSA']['Results'] = []
97	#end patch
98
99	global rbAtmDict
100	rbAtmDict = {}
101	if G2frame.dataDisplay:
102	G2frame.dataDisplay.Destroy()
103	PhaseName = G2frame.PatternTree.GetItemText(Item)
104	G2gd.SetDataMenuBar(G2frame)
105	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
106	G2frame.dataFrame.CreateStatusBar()
107	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
108	G2frame.dataDisplay.gridList = [] # list of all grids in notebook
109
110	def SetupGeneral():
111	generalData = data['General']
112	atomData = data['Atoms']
113	generalData['AtomTypes'] = []
114	generalData['Isotopes'] = {}
115	# various patches
116	if 'Isotope' not in generalData:
117	generalData['Isotope'] = {}
118	if 'Data plot type' not in generalData:
119	generalData['Data plot type'] = 'Mustrain'
120	if 'POhkl' not in generalData:
121	generalData['POhkl'] = [0,0,1]
122	if 'Map' not in generalData:
123	generalData['Map'] = mapDefault
124	if 'Flip' not in generalData:
125	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
126	'k-factor':0.1,'k-Max':20.}
127	if 'doPawley' not in generalData:
128	generalData['doPawley'] = False
129	if 'Pawley dmin' not in generalData:
130	generalData['Pawley dmin'] = 1.0
131	if 'Pawley neg wt' not in generalData:
132	generalData['Pawley neg wt'] = 0.0
133	if 'Algolrithm' in generalData.get('MCSA controls',{}) or \
134	'MCSA controls' not in generalData:
135	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.,0.001,50],
136	'dmin':2.0,'Algorithm':'fast','Jump coeff':[0.95,0.5],'boltzmann':1.0,
137	'fast parms':[1.0,1.0,1.0],'log slope':0.9,'Cycles':1,'Results':[]}
138	# end of patches
139	generalData['NoAtoms'] = {}
140	generalData['BondRadii'] = []
141	generalData['AngleRadii'] = []
142	generalData['vdWRadii'] = []
143	generalData['AtomMass'] = []
144	generalData['Color'] = []
145	generalData['Mydir'] = G2frame.dirname
146	cx,ct,cs,cia = [3,1,7,9]
147	if generalData['Type'] =='macromolecular':
148	cx,ct,cs,cia = [6,4,10,12]
149	generalData['AtomPtrs'] = [cx,ct,cs,cia]
150	for atom in atomData:
151	atom[ct] = atom[ct].lower().capitalize() #force to standard form
152	if generalData['AtomTypes'].count(atom[ct]):
153	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
154	elif atom[ct] != 'UNK':
155	Info = G2elem.GetAtomInfo(atom[ct])
156	generalData['AtomTypes'].append(atom[ct])
157	generalData['Z'] = Info['Z']
158	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
159	generalData['BondRadii'].append(Info['Drad'])
160	generalData['AngleRadii'].append(Info['Arad'])
161	generalData['vdWRadii'].append(Info['Vdrad'])
162	if atom[ct] in generalData['Isotope']:
163	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
164	else:
165	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
166	generalData['AtomMass'].append(Info['Mass'])
167	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
168	generalData['Color'].append(Info['Color'])
169	F000X = 0.
170	F000N = 0.
171	for i,elem in enumerate(generalData['AtomTypes']):
172	F000X += generalData['NoAtoms'][elem]*generalData['Z']
173	isotope = generalData['Isotope'][elem]
174	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
175	generalData['F000X'] = F000X
176	generalData['F000N'] = F000N
177
178
179	################################################################################
180	##### General phase routines
181	################################################################################
182
183	def UpdateGeneral():
184	'''Draw the controls for the General phase data subpage
185	'''
186
187	""" This is the default dictionary structure for phase data
188	(taken from GSASII.py)
189	'General':{
190	'Name':PhaseName
191	'Type':'nuclear'
192	'SGData':SGData
193	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
194	'AtomPtrs':[]
195	'Histogram list':['',]
196	'Pawley dmin':1.0,
197	'Pawley neg wt':0.0}
198	'Atoms':[]
199	'Drawing':{}
200	"""
201	# UpdateGeneral execution starts here
202	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
203	SetupGeneral()
204	generalData = data['General']
205	Map = generalData['Map']
206	Flip = generalData['Flip']
207	MCSA = generalData['MCSA controls']
208	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
209	# UpdateGeneral execution continues below
210
211	def NameSizer():
212	def OnPhaseName(event):
213	oldName = generalData['Name']
214	generalData['Name'] = NameTxt.GetValue()
215	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
216	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
217	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
218	#Hmm, need to change phase name key in Reflection Lists for each histogram
219
220	def OnPhaseType(event):
221	if not generalData['AtomTypes']: #can change only if no atoms!
222	generalData['Type'] = TypeTxt.GetValue()
223	wx.CallAfter(UpdateGeneral)
224	else:
225	TypeTxt.SetValue(generalData['Type'])
226
227	def OnSpaceGroup(event):
228	SpcGp = SGTxt.GetValue()
229	SGErr,SGData = G2spc.SpcGroup(SpcGp)
230	# try a lookup on the user-supplied name
231	if SGErr:
232	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
233	if SpGrpNorm:
234	E,SGData = G2spc.SpcGroup(SpGrpNorm)
235	if not E: SGErr = False
236	if SGErr:
237	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
238	SGTxt.SetValue(generalData['SGData']['SpGrp'])
239	msg = 'Space Group Error'
240	Style = wx.ICON_EXCLAMATION
241	else:
242	text = G2spc.SGPrint(SGData)
243	generalData['SGData'] = SGData
244	msg = 'Space Group Information'
245	Style = wx.ICON_INFORMATION
246	Text = ''
247	for line in text:
248	Text += line+'\n'
249	wx.MessageBox(Text,caption=msg,style=Style)
250	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
251	wx.CallAfter(UpdateGeneral)
252
253	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
254	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
255	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
256	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
257	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
258	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
259	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
260	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
261	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
262	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
263	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
264	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
265	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
266	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
267	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
268	return nameSizer
269
270	def CellSizer():
271
272	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
273	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
274	[['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])],
275	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
276	[True,True,True,False],[0,1,2,0])],
277	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
278	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
279	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
280	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
281	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
282	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
283	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
284	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
285	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
286
287	def OnCellRef(event):
288	generalData['Cell'][0] = cellRef.GetValue()
289
290	def OnCellChange(event):
291	SGData = generalData['SGData']
292	laue = SGData['SGLaue']
293	if laue == '2/m':
294	laue += SGData['SGUniq']
295	cell = generalData['Cell']
296	Obj = event.GetEventObject()
297	ObjId = cellList.index(Obj.GetId())
298	try:
299	value = max(1.0,float(Obj.GetValue()))
300	except ValueError:
301	if ObjId < 3: #bad cell edge - reset
302	value = controls[6+ObjId]
303	else: #bad angle
304	value = 90.
305	if laue in ['m3','m3m']:
306	cell[1] = cell[2] = cell[3] = value
307	cell[4] = cell[5] = cell[6] = 90.0
308	Obj.SetValue("%.5f"%(cell[1]))
309	elif laue in ['3R','3mR']:
310	if ObjId == 0:
311	cell[1] = cell[2] = cell[3] = value
312	Obj.SetValue("%.5f"%(cell[1]))
313	else:
314	cell[4] = cell[5] = cell[6] = value
315	Obj.SetValue("%.5f"%(cell[4]))
316	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
317	cell[4] = cell[5] = 90.
318	cell[6] = 120.
319	if laue in ['4/m','4/mmm']:
320	cell[6] = 90.
321	if ObjId == 0:
322	cell[1] = cell[2] = value
323	Obj.SetValue("%.5f"%(cell[1]))
324	else:
325	cell[3] = value
326	Obj.SetValue("%.5f"%(cell[3]))
327	elif laue in ['mmm']:
328	cell[ObjId+1] = value
329	cell[4] = cell[5] = cell[6] = 90.
330	Obj.SetValue("%.5f"%(cell[ObjId+1]))
331	elif laue in ['2/m'+'a']:
332	cell[5] = cell[6] = 90.
333	if ObjId != 3:
334	cell[ObjId+1] = value
335	Obj.SetValue("%.5f"%(cell[ObjId+1]))
336	else:
337	cell[4] = value
338	Obj.SetValue("%.3f"%(cell[4]))
339	elif laue in ['2/m'+'b']:
340	cell[4] = cell[6] = 90.
341	if ObjId != 3:
342	cell[ObjId+1] = value
343	Obj.SetValue("%.5f"%(cell[ObjId+1]))
344	else:
345	cell[5] = value
346	Obj.SetValue("%.3f"%(cell[5]))
347	elif laue in ['2/m'+'c']:
348	cell[5] = cell[6] = 90.
349	if ObjId != 3:
350	cell[ObjId+1] = value
351	Obj.SetValue("%.5f"%(cell[ObjId+1]))
352	else:
353	cell[6] = value
354	Obj.SetValue("%.3f"%(cell[6]))
355	else:
356	cell[ObjId+1] = value
357	if ObjId < 3:
358	Obj.SetValue("%.5f"%(cell[1+ObjId]))
359	else:
360	Obj.SetValue("%.3f"%(cell[1+ObjId]))
361	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
362	volVal.SetValue("%.3f"%(cell[7]))
363	density,mattCoeff = G2mth.getDensity(generalData)
364	if denSizer:
365	denSizer[1].SetValue('%.3f'%(density))
366	if denSizer[2]:
367	denSizer[2].SetValue('%.3f'%(mattCoeff))
368	generalData['Cell'] = cell
369
370	cell = generalData['Cell']
371	laue = generalData['SGData']['SGLaue']
372	if laue == '2/m':
373	laue += generalData['SGData']['SGUniq']
374	for cellGUI in cellGUIlist:
375	if laue in cellGUI[0]:
376	useGUI = cellGUI
377	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
378	if PWDR:
379	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
380	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
381	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
382	cellRef.SetValue(cell[0])
383	cellList = []
384	for txt,fmt,ifEdit,Id in useGUI[2]:
385	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
386	if ifEdit: #a,b,c,etc.
387	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
388	style=wx.TE_PROCESS_ENTER)
389	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
390	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
391	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
392	cellList.append(cellVal.GetId())
393	else: #volume
394	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
395	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
396	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
397	return cellSizer
398
399	def ElemSizer():
400
401	def OnIsotope(event):
402	Obj = event.GetEventObject()
403	item = Indx[Obj.GetId()]
404	isotope = Obj.GetValue()
405	generalData['Isotope'][item] = isotope
406	indx = generalData['AtomTypes'].index(item)
407	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
408	density,mattCoeff = G2mth.getDensity(generalData)
409	denSizer[1].SetValue('%.3f'%(density))
410	if denSizer[2]:
411	denSizer[2].SetValue('%.3f'%(mattCoeff))
412
413	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
414	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
415	for elem in generalData['AtomTypes']:
416	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
417	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
418	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
419	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
420	for elem in generalData['AtomTypes']:
421	choices = generalData['Isotopes'][elem].keys()
422	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
423	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
424	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
425	Indx[isoSel.GetId()] = elem
426	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
427	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
428	for elem in generalData['AtomTypes']:
429	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
430	style=wx.TE_READONLY)
431	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
432	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
433	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
434	for wt in generalData['AtomMass']:
435	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
436	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
437	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
438	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
439	for rad in generalData['BondRadii']:
440	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
441	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
442	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
443	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
444	for rad in generalData['AngleRadii']:
445	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
446	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
447	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
448	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
449	for rad in generalData['vdWRadii']:
450	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
451	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
452	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
453	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
454	for R,G,B in generalData['Color']:
455	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
456	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
457	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
458	return elemSizer
459
460	def DenSizer():
461
462	mass = G2mth.getMass(generalData)
463	density,mattCoeff = G2mth.getDensity(generalData)
464	denSizer = wx.BoxSizer(wx.HORIZONTAL)
465	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
466	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
467	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
468	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
469	mattTxt = None
470	if generalData['Type'] == 'macromolecular' and mass > 0.0:
471	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
472	0,wx.ALIGN_CENTER_VERTICAL)
473	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
474	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
475	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
476	return denSizer,denTxt,mattTxt
477
478	def PawleySizer():
479
480	def OnPawleyRef(event):
481	generalData['doPawley'] = pawlRef.GetValue()
482
483	def OnPawleyVal(event):
484	try:
485	dmin = float(pawlVal.GetValue())
486	if 0.25 <= dmin <= 20.:
487	generalData['Pawley dmin'] = dmin
488	except ValueError:
489	pass
490	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
491
492	def OnPawleyNegWt(event):
493	try:
494	wt = float(pawlNegWt.GetValue())
495	if 0. <= wt <= 1.:
496	generalData['Pawley neg wt'] = wt
497	except ValueError:
498	pass
499	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
500
501	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
502	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
503	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
504	pawlRef.SetValue(generalData['doPawley'])
505	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
506	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
507	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
508	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
509	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
510	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
511	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
512	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
513	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
514	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
515	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
516	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
517	return pawleySizer
518
519	def MapSizer():
520
521	def OnMapType(event):
522	Map['MapType'] = mapType.GetValue()
523
524	def OnRefList(event):
525	Map['RefList'] = refList.GetValue()
526
527	def OnResVal(event):
528	try:
529	res = float(mapRes.GetValue())
530	if 0.25 <= res <= 20.:
531	Map['Resolution'] = res
532	except ValueError:
533	pass
534	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
535
536	def OnCutOff(event):
537	try:
538	res = float(cutOff.GetValue())
539	if 10.0 <= res <= 100.:
540	Map['cutOff'] = res
541	except ValueError:
542	pass
543	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
544
545	#patch
546	if 'cutOff' not in Map:
547	Map['cutOff'] = 100.0
548	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
549	refList = data['Histograms'].keys()
550	if not generalData['AtomTypes']:
551	mapTypes = ['Patterson',]
552	Map['MapType'] = 'Patterson'
553	mapSizer = wx.BoxSizer(wx.VERTICAL)
554	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
555	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
556	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
557	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
558	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
559	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
560	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
561	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
562	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
563	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
564	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
565	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
566	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
567	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
568	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
569	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
570	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
571	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
572	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
573	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
574	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
575	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
576	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
577	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
578	return mapSizer
579
580	def FlipSizer():
581	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
582
583	def OnRefList(event):
584	Flip['RefList'] = refList.GetValue()
585
586	def OnNormElem(event):
587	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
588	if PE.ShowModal() == wx.ID_OK:
589	Flip['Norm element'] = PE.Elem.strip()
590	normElem.SetLabel(Flip['Norm element'])
591	PE.Destroy()
592
593	def OnResVal(event):
594	try:
595	res = float(flipRes.GetValue())
596	if 0.25 <= res <= 20.:
597	Flip['Resolution'] = res
598	except ValueError:
599	pass
600	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
601
602	def OnkFactor(event):
603	try:
604	res = float(kFactor.GetValue())
605	if 0.1 <= res <= 1.2:
606	Flip['k-factor'] = res
607	except ValueError:
608	pass
609	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
610
611	def OnkMax(event):
612	try:
613	res = float(kMax.GetValue())
614	if res >= 10.:
615	Flip['k-Max'] = res
616	except ValueError:
617	pass
618	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
619
620	refList = data['Histograms'].keys()
621	flipSizer = wx.BoxSizer(wx.VERTICAL)
622	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
623	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
624	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
625	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
626	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
627	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
628	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
629	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
630	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
631	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
632	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
633	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
634	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
635	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
636	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
637	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
638	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
639	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
640	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
641	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
642	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
643	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
644	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
645	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
646	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
647	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
648	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
649	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
650	return flipSizer
651
652	def MCSASizer():
653	Ind = {}
654
655	def OnRefList(event):
656	MCSA['Data source'] = refList.GetValue()
657
658	def OnDmin(event):
659	try:
660	val = float(dmin.GetValue())
661	if 1.0 <= val < 5.0:
662	MCSA['dmin'] = val
663	except ValueError:
664	pass
665	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
666
667	def OnCycles(event):
668	MCSA['Cycles'] = int(cycles.GetValue())
669
670	def OnAlist(event):
671	MCSA['Algorithm'] = Alist.GetValue()
672	wx.CallAfter(UpdateGeneral)
673
674	def OnSlope(event):
675	try:
676	val = float(slope.GetValue())
677	if .25 <= val < 1.0:
678	MCSA['log slope'] = val
679	except ValueError:
680	pass
681	slope.SetValue("%.3f"%(MCSA['log slope'])) #reset in case of error
682
683	def OnAjump(event):
684	Obj = event.GetEventObject()
685	name,ind = Indx[Obj.GetId()]
686	try:
687	val = float(Obj.GetValue())
688	if .0 <= val <= 1.0:
689	MCSA[name][ind] = val
690	except ValueError:
691	pass
692	Obj.SetValue("%.3f"%(MCSA[name][ind]))
693
694	def OnAnneal(event):
695	Obj = event.GetEventObject()
696	ind,fmt = Indx[Obj.GetId()]
697	if ind == 2: #No. trials
698	try:
699	val = int(Obj.GetValue())
700	if 1 <= val:
701	MCSA['Annealing'][ind] = val
702	except ValueError:
703	Obj.SetValue(fmt%(MCSA['Annealing'][ind]))
704	else:
705	try:
706	val = float(Obj.GetValue())
707	if .0 <= val:
708	MCSA['Annealing'][ind] = val
709	Obj.SetValue(fmt%(MCSA['Annealing'][ind]))
710	except ValueError:
711	MCSA['Annealing'][ind] = None
712	Obj.SetValue(str(MCSA['Annealing'][ind]))
713
714	refList = []
715	if len(data['Pawley ref']):
716	refList = ['Pawley reflections']
717	for item in data['Histograms'].keys():
718	if 'HKLF' in item or 'PWDR' in item:
719	refList.append(item)
720	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
721	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
722	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
723	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
724	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
725	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
726	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
727	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
728	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
729	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
730	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
731	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
732	mcsaSizer.Add(lineSizer)
733	mcsaSizer.Add((5,5),)
734	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
735	line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
736	Cchoice = ['1','2','3','4','8','12','20','32','64','128']
737	cycles = wx.ComboBox(General,-1,value=str(MCSA.get('Cycles',1)),choices=Cchoice,
738	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
739	cycles.Bind(wx.EVT_COMBOBOX,OnCycles)
740	line2Sizer.Add(cycles,0,wx.ALIGN_CENTER_VERTICAL)
741	Achoice = ['log','fast'] #these work
742	# Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
743	line2Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
744	Alist = wx.ComboBox(General,-1,value=MCSA['Algorithm'],choices=Achoice,
745	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
746	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
747	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
748	if MCSA['Algorithm'] in ['Tremayne','fast','boltzmann','cauchy']:
749	Names = [' A-jump: ',' B-jump: ']
750	parms = 'Jump coeff'
751	if MCSA['Algorithm'] in ['boltzmann','cauchy']:
752	Names = [' A-jump: ']
753	elif 'fast' in MCSA['Algorithm']:
754	Names = [' quench: ',' m-factor: ',' n-factor: ']
755	parms = 'fast parms'
756	for i,name in enumerate(Names):
757	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
758	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA[parms][i]),style=wx.TE_PROCESS_ENTER)
759	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
760	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
761	Indx[Ajump.GetId()] = [parms,i]
762	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
763	elif 'log' in MCSA['Algorithm']:
764	line2Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
765	slope = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['log slope']),style=wx.TE_PROCESS_ENTER)
766	slope.Bind(wx.EVT_TEXT_ENTER,OnSlope)
767	slope.Bind(wx.EVT_KILL_FOCUS,OnSlope)
768	line2Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
769	mcsaSizer.Add(line2Sizer)
770	mcsaSizer.Add((5,5),)
771	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
772	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
773	names = [' Start temp: ',' Final temp: ',' No. trials: ']
774	fmts = ['%.1f','%.5f','%d']
775	for i,[name,fmt] in enumerate(zip(names,fmts)):
776	if MCSA['Annealing'][i]:
777	text = fmt%(MCSA['Annealing'][i])
778	else:
779	text = 'None'
780	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
781	anneal = wx.TextCtrl(General,-1,value=text,style=wx.TE_PROCESS_ENTER)
782	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
783	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
784	Indx[anneal.GetId()] = [i,fmt]
785	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
786	mcsaSizer.Add(line3Sizer)
787	return mcsaSizer
788
789	# UpdateGeneral execution continues here
790	if General.GetSizer():
791	General.GetSizer().Clear(True)
792	mainSizer = wx.BoxSizer(wx.VERTICAL)
793	mainSizer.Add((5,5),0)
794	mainSizer.Add(NameSizer(),0)
795	mainSizer.Add((5,5),0)
796	mainSizer.Add(CellSizer(),0)
797	mainSizer.Add((5,5),0)
798
799	Indx = {}
800	denSizer = None
801	if len(generalData['AtomTypes']):
802	denSizer = DenSizer()
803	mainSizer.Add(denSizer[0])
804	mainSizer.Add((5,5),0)
805	mainSizer.Add(ElemSizer())
806	G2gd.HorizontalLine(mainSizer,General)
807
808	mainSizer.Add(PawleySizer())
809	G2gd.HorizontalLine(mainSizer,General)
810
811	mainSizer.Add(MapSizer())
812	G2gd.HorizontalLine(mainSizer,General)
813
814	mainSizer.Add(FlipSizer())
815	G2gd.HorizontalLine(mainSizer,General)
816
817	mainSizer.Add(MCSASizer())
818	SetPhaseWindow(G2frame.dataFrame,General,mainSizer)
819	G2frame.dataFrame.SetStatusText('')
820
821	################################################################################
822	##### Atom routines
823	################################################################################
824
825	def FillAtomsGrid(Atoms):
826	'''Display the contents of the Atoms tab
827	'''
828	def RefreshAtomGrid(event):
829
830	r,c = event.GetRow(),event.GetCol()
831	if r < 0 and c < 0:
832	for row in range(Atoms.GetNumberRows()):
833	Atoms.SelectRow(row,True)
834	if r < 0: #double click on col label! Change all atoms!
835	sel = -1
836	noSkip = True
837	if Atoms.GetColLabelValue(c) == 'refine':
838	Type = generalData['Type']
839	if Type in ['nuclear','macromolecular']:
840	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
841	elif Type in ['magnetic',]:
842	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
843	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
844	if dlg.ShowModal() == wx.ID_OK:
845	sel = dlg.GetSelections()
846	parms = ''
847	for x in sel:
848	parms += choice[x][0]
849	dlg.Destroy()
850	elif Atoms.GetColLabelValue(c) == 'I/A':
851	choice = ['Isotropic','Anisotropic']
852	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
853	if dlg.ShowModal() == wx.ID_OK:
854	sel = dlg.GetSelection()
855	parms = choice[sel][0]
856	dlg.Destroy()
857	elif Atoms.GetColLabelValue(c) == 'Type':
858	choice = generalData['AtomTypes']
859	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
860	if dlg.ShowModal() == wx.ID_OK:
861	sel = dlg.GetSelection()
862	parms = choice[sel]
863	noSkip = False
864	Atoms.ClearSelection()
865	for row in range(Atoms.GetNumberRows()):
866	if parms == atomData[row][c]:
867	Atoms.SelectRow(row,True)
868	dlg.Destroy()
869	SetupGeneral()
870	elif Atoms.GetColLabelValue(c) == 'residue':
871	choice = []
872	for r in range(Atoms.GetNumberRows()):
873	if str(atomData[r][c]) not in choice:
874	choice.append(str(atomData[r][c]))
875	choice.sort()
876	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
877	if dlg.ShowModal() == wx.ID_OK:
878	sel = dlg.GetSelection()
879	parms = choice[sel]
880	noSkip = False
881	Atoms.ClearSelection()
882	for row in range(Atoms.GetNumberRows()):
883	if parms == atomData[row][c]:
884	Atoms.SelectRow(row,True)
885	dlg.Destroy()
886	elif Atoms.GetColLabelValue(c) == 'res no':
887	choice = []
888	for r in range(Atoms.GetNumberRows()):
889	if str(atomData[r][c]) not in choice:
890	choice.append(str(atomData[r][c]))
891	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
892	if dlg.ShowModal() == wx.ID_OK:
893	sel = dlg.GetSelection()
894	parms = choice[sel]
895	noSkip = False
896	Atoms.ClearSelection()
897	for row in range(Atoms.GetNumberRows()):
898	if int(parms) == atomData[row][c]:
899	Atoms.SelectRow(row,True)
900	dlg.Destroy()
901	elif Atoms.GetColLabelValue(c) == 'chain':
902	choice = []
903	for r in range(Atoms.GetNumberRows()):
904	if atomData[r][c] not in choice:
905	choice.append(atomData[r][c])
906	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
907	if dlg.ShowModal() == wx.ID_OK:
908	sel = dlg.GetSelection()
909	parms = choice[sel]
910	noSkip = False
911	Atoms.ClearSelection()
912	for row in range(Atoms.GetNumberRows()):
913	if parms == atomData[row][c]:
914	Atoms.SelectRow(row,True)
915	dlg.Destroy()
916	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
917	pass #& then change all 'I' atoms
918	if sel >= 0 and noSkip:
919	ui = colLabels.index('U11')
920	us = colLabels.index('Uiso')
921	ss = colLabels.index('site sym')
922	for r in range(Atoms.GetNumberRows()):
923	ID = atomData[r][-1]
924	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
925	if parms == 'A': #'I' --> 'A'
926	Uiso = float(Atoms.GetCellValue(r,us))
927	sytsym = atomData[r][ss]
928	CSI = G2spc.GetCSuinel(sytsym)
929	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
930	atomData[r][us] = 0.0
931	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
932	for i in range(6):
933	ci = ui+i
934	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
935	if CSI[2][i]:
936	Atoms.SetCellStyle(r,ci,WHITE,False)
937	else: #'A' --> 'I'
938	Uij = atomData[r][ui:ui+6]
939	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
940	atomData[r][us] = Uiso
941	Atoms.SetCellStyle(r,us,WHITE,False)
942	for i in range(6):
943	ci = ui+i
944	atomData[r][ci] = 0.0
945	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
946	if not Atoms.IsReadOnly(r,c):
947	if Atoms.GetColLabelValue(c) == 'refine':
948	rbExcl = rbAtmDict.get(atomData[r][-1],'')
949	if rbExcl:
950	for excl in rbExcl:
951	atomData[r][c] = parms.replace(excl,'')
952	else:
953	atomData[r][c] = parms
954	else:
955	atomData[r][c] = parms
956	if 'Atoms' in data['Drawing']:
957	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
958	wx.CallAfter(Paint)
959
960	def ChangeAtomCell(event):
961
962	def chkUij(Uij,CSI): #needs to do something!!!
963	return Uij
964
965	r,c = event.GetRow(),event.GetCol()
966	if r >= 0 and c >= 0:
967	ID = atomData[r][-1]
968	if Atoms.GetColLabelValue(c) in ['x','y','z']:
969	ci = colLabels.index('x')
970	XYZ = atomData[r][ci:ci+3]
971	if None in XYZ:
972	XYZ = [0,0,0]
973	SScol = colLabels.index('site sym')
974	Mulcol = colLabels.index('mult')
975	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
976	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
977	atomData[r][SScol] = Sytsym
978	atomData[r][Mulcol] = Mult
979	if atomData[r][colLabels.index('I/A')] == 'A':
980	ui = colLabels.index('U11')
981	CSI = G2spc.GetCSuinel(Sytsym)
982	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
983	for i in range(6):
984	ci = i+ui
985	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
986	if CSI[2][i]:
987	Atoms.SetCellStyle(r,ci,WHITE,False)
988	SetupGeneral()
989	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
990	if atomData[r][c] == 'I':
991	Uij = atomData[r][c+2:c+8]
992	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
993	Atoms.SetCellStyle(r,c+1,WHITE,False)
994	Atoms.SetCellTextColour(r,c+1,BLACK)
995	for i in range(6):
996	ci = i+colLabels.index('U11')
997	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
998	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
999	atomData[r][ci] = 0.0
1000	else:
1001	value = atomData[r][c+1]
1002	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1003	atomData[r][c+1] = 0.0
1004	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1005	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1006	for i in range(6):
1007	ci = i+colLabels.index('U11')
1008	atomData[r][ci] = value*CSI[3][i]
1009	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1010	Atoms.SetCellTextColour(r,ci,BLACK)
1011	if CSI[2][i]:
1012	Atoms.SetCellStyle(r,ci,WHITE,False)
1013	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1014	value = atomData[r][c]
1015	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1016	iUij = CSI[0][c-colLabels.index('U11')]
1017	for i in range(6):
1018	if iUij == CSI[0][i]:
1019	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1020	elif Atoms.GetColLabelValue(c) == 'refine':
1021	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1022	if 'Atoms' in data['Drawing']:
1023	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1024	wx.CallAfter(Paint)
1025
1026	def AtomTypeSelect(event):
1027	r,c = event.GetRow(),event.GetCol()
1028	if Atoms.GetColLabelValue(c) == 'Type':
1029	PE = G2elemGUI.PickElement(G2frame)
1030	if PE.ShowModal() == wx.ID_OK:
1031	if PE.Elem != 'None':
1032	atomData[r][c] = PE.Elem.strip()
1033	name = atomData[r][c]
1034	if len(name) in [2,4]:
1035	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1036	else:
1037	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1038	PE.Destroy()
1039	SetupGeneral()
1040	wx.CallAfter(Paint)
1041	value = Atoms.GetCellValue(r,c)
1042	atomData[r][c] = value
1043	ID = atomData[r][-1]
1044	if 'Atoms' in data['Drawing']:
1045	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1046	SetupGeneral()
1047	else:
1048	event.Skip()
1049
1050	def RowSelect(event):
1051	r,c = event.GetRow(),event.GetCol()
1052	if not event.AltDown():
1053	Atoms.frm = -1
1054	G2frame.dataFrame.SetStatusText('')
1055	if r < 0 and c < 0:
1056	if Atoms.IsSelection():
1057	Atoms.ClearSelection()
1058	elif c < 0: #only row clicks
1059	if event.ControlDown():
1060	if r in Atoms.GetSelectedRows():
1061	Atoms.DeselectRow(r)
1062	else:
1063	Atoms.SelectRow(r,True)
1064	elif event.ShiftDown():
1065	indxs = Atoms.GetSelectedRows()
1066	Atoms.ClearSelection()
1067	ibeg = 0
1068	if indxs:
1069	ibeg = indxs[-1]
1070	for row in range(ibeg,r+1):
1071	Atoms.SelectRow(row,True)
1072	elif event.AltDown():
1073	if atomData[r][-1] in rbAtmDict:
1074	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1075	Atoms.frm = -1
1076	Atoms.ClearSelection()
1077	else:
1078	if Atoms.frm < 0: #pick atom to be moved
1079	Atoms.frm = r
1080	Atoms.SelectRow(r,True)
1081	n = colLabels.index('Name')
1082	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1083	else: #move it
1084	item = atomData.pop(Atoms.frm)
1085	atomData.insert(r,item)
1086	Atoms.frm = -1
1087	G2frame.dataFrame.SetStatusText('')
1088	wx.CallAfter(Paint)
1089	else:
1090	Atoms.ClearSelection()
1091	Atoms.SelectRow(r,True)
1092
1093	def ChangeSelection(event):
1094	r,c = event.GetRow(),event.GetCol()
1095	if r < 0 and c < 0:
1096	Atoms.ClearSelection()
1097	if c < 0:
1098	if r in Atoms.GetSelectedRows():
1099	Atoms.DeselectRow(r)
1100	else:
1101	Atoms.SelectRow(r,True)
1102	if r < 0:
1103	if c in Atoms.GetSelectedCols():
1104	Atoms.DeselectCol(c)
1105	else:
1106	Atoms.SelectCol(c,True)
1107
1108	def Paint():
1109
1110	table = []
1111	rowLabels = []
1112	for i,atom in enumerate(atomData):
1113	table.append(atom)
1114	rowLabels.append(str(i))
1115	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1116	Atoms.SetTable(atomTable, True)
1117	Atoms.frm = -1
1118	colType = colLabels.index('Type')
1119	colR = colLabels.index('refine')
1120	colSS = colLabels.index('site sym')
1121	colX = colLabels.index('x')
1122	colIA = colLabels.index('I/A')
1123	colU11 = colLabels.index('U11')
1124	colUiso = colLabels.index('Uiso')
1125	attr = wx.grid.GridCellAttr()
1126	attr.IncRef() #fix from Jim Hester
1127	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1128	for c in range(colX,colX+3):
1129	Atoms.SetColAttr(c, attr)
1130	for i in range(colU11-1,colU11+6):
1131	Atoms.SetColSize(i,50)
1132	for row in range(Atoms.GetNumberRows()):
1133	atId = atomData[row][-1]
1134	rbExcl = rbAtmDict.get(atId,'')
1135	Atoms.SetReadOnly(row,colSS,True) #site sym
1136	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1137	if Atoms.GetCellValue(row,colIA) == 'A':
1138	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1139	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1140	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1141	for i in range(6):
1142	ci = colU11+i
1143	Atoms.SetCellTextColour(row,ci,BLACK)
1144	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1145	if CSI[2][i] and 'U' not in rbExcl:
1146	Atoms.SetCellStyle(row,ci,WHITE,False)
1147	else:
1148	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1149	Atoms.SetCellTextColour(row,colUiso,BLACK)
1150	if 'U' in rbExcl:
1151	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1152	for i in range(6):
1153	ci = colU11+i
1154	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1155	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1156	if 'X' in rbExcl:
1157	for c in range(0,colX+3):
1158	if c != colR:
1159	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1160	Atoms.AutoSizeColumns(False)
1161
1162	# FillAtomsGrid executable code starts here
1163	generalData = data['General']
1164	atomData = data['Atoms']
1165	DData = data['Drawing']
1166	resRBData = data['RBModels'].get('Residue',[])
1167	vecRBData = data['RBModels'].get('Vector',[])
1168	rbAtmDict = {}
1169	for rbObj in resRBData+vecRBData:
1170	exclList = ['X' for i in range(len(rbObj['Ids']))]
1171	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1172	if rbObj['ThermalMotion'][0] != 'None':
1173	for id in rbObj['Ids']:
1174	rbAtmDict[id] += 'U'
1175	# exclList will be 'x' or 'xu' if TLS used in RB
1176	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1177	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1178	if atomData:
1179	for item in Items:
1180	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1181	else:
1182	for item in Items:
1183	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1184	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1185	if 'showABC' in data['Drawing']:
1186	for item in Items:
1187	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1188	else:
1189	for item in Items:
1190	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1191
1192	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1193	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1194	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1195	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1196	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1197	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1198	if generalData['Type'] == 'magnetic':
1199	colLabels += ['Mx','My','Mz']
1200	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1201	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1202	elif generalData['Type'] == 'macromolecular':
1203	colLabels = ['res no','residue','chain'] + colLabels
1204	Types = [wg.GRID_VALUE_STRING,
1205	wg.GRID_VALUE_CHOICE+AAchoice,
1206	wg.GRID_VALUE_STRING] + Types
1207	elif generalData['Type'] == 'modulated':
1208	Types += []
1209	colLabels += []
1210	SGData = data['General']['SGData']
1211	G2frame.dataFrame.SetStatusText('')
1212	if SGData['SGPolax']:
1213	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1214	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1215	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1216	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1217	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1218	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1219	Atoms.SetMargins(0,0)
1220
1221	G2frame.dataFrame.setSizePosLeft([700,300])
1222	Paint()
1223
1224	def OnAtomAdd(event):
1225	AtomAdd(0,0,0)
1226	FillAtomsGrid(Atoms)
1227	event.StopPropagation()
1228	G2plt.PlotStructure(G2frame,data)
1229
1230	def OnAtomViewAdd(event):
1231	try:
1232	drawData = data['Drawing']
1233	x,y,z = drawData['viewPoint'][0]
1234	AtomAdd(x,y,z)
1235	except:
1236	AtomAdd(0,0,0)
1237	FillAtomsGrid(Atoms)
1238	event.StopPropagation()
1239	G2plt.PlotStructure(G2frame,data)
1240
1241	def AtomAdd(x,y,z,El='H',Name='UNK'):
1242	atomData = data['Atoms']
1243	generalData = data['General']
1244	Ncol = Atoms.GetNumberCols()
1245	atId = ran.randint(0,sys.maxint)
1246	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1247	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1248	if generalData['Type'] == 'macromolecular':
1249	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1250	elif generalData['Type'] == 'nuclear':
1251	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1252	elif generalData['Type'] == 'magnetic':
1253	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1254	SetupGeneral()
1255	if 'Atoms' in data['Drawing']:
1256	DrawAtomAdd(data['Drawing'],atomData[-1])
1257
1258	def OnAtomInsert(event):
1259	AtomInsert(0,0,0)
1260	FillAtomsGrid(Atoms)
1261	event.StopPropagation()
1262	G2plt.PlotStructure(G2frame,data)
1263
1264	def OnAtomViewInsert(event):
1265	if 'Drawing' in data:
1266	drawData = data['Drawing']
1267	x,y,z = drawData['viewPoint'][0]
1268	AtomAdd(x,y,z)
1269	FillAtomsGrid(Atoms)
1270	event.StopPropagation()
1271
1272	def OnAtomMove(event):
1273	drawData = data['Drawing']
1274	atomData = data['Atoms']
1275	x,y,z = drawData['viewPoint'][0]
1276	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1277	cx = colLabels.index('x')
1278	indx = Atoms.GetSelectedRows()
1279	if len(indx) != 1:
1280	print '** ERROR - only one atom can be moved **'
1281	elif atomData[indx[0]][-1] in rbAtmDict:
1282	print '** ERROR - Atoms in rigid bodies can not be moved **'
1283	else:
1284	atomData[indx[0]][cx:cx+3] = [x,y,z]
1285	SetupGeneral()
1286	FillAtomsGrid(Atoms)
1287	ID = atomData[indx[0]][-1]
1288	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1289	G2plt.PlotStructure(G2frame,data)
1290	event.StopPropagation()
1291
1292	def DrawAtomsReplaceByID(drawingData,atom,ID):
1293	IDs = [ID,]
1294	atomData = drawingData['Atoms']
1295	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1296	for ind in indx:
1297	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1298
1299	def MakeDrawAtom(atom,oldatom=None):
1300	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1301	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1302	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1303	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1304	generalData = data['General']
1305	SGData = generalData['SGData']
1306	if generalData['Type'] == 'nuclear':
1307	if oldatom:
1308	opr = oldatom[5]
1309	if atom[9] == 'A':
1310	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1311	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1312	else:
1313	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1314	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1315	else:
1316	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1317	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1318	ct,cs = [1,8] #type & color
1319	elif generalData['Type'] == 'macromolecular':
1320	try:
1321	oneLetter = AA3letter.index(atom[1])
1322	except ValueError:
1323	oneLetter = -1
1324	atomInfo = [[atom[1].strip()+atom[0],]+
1325	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1326	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1327	ct,cs = [4,11] #type & color
1328	elif generalData['Type'] == 'magnetic':
1329	if oldatom:
1330	atomInfo = [atom[:2]+oldatom[3:]][0]
1331	else:
1332	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1333	ct,cs = [1,8] #type & color
1334	# elif generalData['Type'] == 'modulated':
1335	# ????? for future
1336	atNum = generalData['AtomTypes'].index(atom[ct])
1337	atomInfo[cs] = list(generalData['Color'][atNum])
1338	return atomInfo
1339
1340	def AtomInsert(x,y,z):
1341	indx = Atoms.GetSelectedRows()
1342	if indx:
1343	indx = indx[0]
1344	atomData = data['Atoms']
1345	generalData = data['General']
1346	Ncol = Atoms.GetNumberCols()
1347	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1348	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1349	atId = ran.randint(0,sys.maxint)
1350	if generalData['Type'] == 'macromolecular':
1351	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1352	elif generalData['Type'] == 'nuclear':
1353	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1354	elif generalData['Type'] == 'magnetic':
1355	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])
1356	SetupGeneral()
1357
1358	def AtomDelete(event):
1359	indx = Atoms.GetSelectedRows()
1360	IDs = []
1361	if indx:
1362	atomData = data['Atoms']
1363	indx.reverse()
1364	for ind in indx:
1365	atom = atomData[ind]
1366	if atom[-1] in rbAtmDict:
1367	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1368	else:
1369	IDs.append(atom[-1])
1370	del atomData[ind]
1371	if 'Atoms' in data['Drawing']:
1372	DrawAtomsDeleteByIDs(IDs)
1373	wx.CallAfter(FillAtomsGrid,Atoms)
1374	G2plt.PlotStructure(G2frame,data)
1375	SetupGeneral()
1376	event.StopPropagation()
1377
1378	def AtomRefine(event):
1379	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1380	c = colLabels.index('refine')
1381	indx = Atoms.GetSelectedRows()
1382	if indx:
1383	atomData = data['Atoms']
1384	generalData = data['General']
1385	Type = generalData['Type']
1386	if Type in ['nuclear','macromolecular']:
1387	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1388	elif Type == 'magnetic':
1389	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1390	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1391	if dlg.ShowModal() == wx.ID_OK:
1392	sel = dlg.GetSelections()
1393	parms = ''
1394	for x in sel:
1395	parms += choice[x][0]
1396	for r in indx:
1397	if not Atoms.IsReadOnly(r,c):
1398	atomData[r][c] = parms
1399	Atoms.ForceRefresh()
1400	dlg.Destroy()
1401
1402	def AtomModify(event):
1403	indx = Atoms.GetSelectedRows()
1404	if indx:
1405	atomData = data['Atoms']
1406	generalData = data['General']
1407	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1408	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1409	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1410	parm = ''
1411	if dlg.ShowModal() == wx.ID_OK:
1412	sel = dlg.GetSelection()
1413	parm = choices[sel]
1414	cid = colLabels.index(parm)
1415	dlg.Destroy()
1416	if parm in ['Type']:
1417	dlg = G2elemGUI.PickElement(G2frame)
1418	if dlg.ShowModal() == wx.ID_OK:
1419	if dlg.Elem not in ['None']:
1420	El = dlg.Elem.strip()
1421	for r in indx:
1422	if not Atoms.IsReadOnly(r,cid):
1423	atomData[r][cid] = El
1424	if len(El) in [2,4]:
1425	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1426	else:
1427	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1428	SetupGeneral()
1429	if 'Atoms' in data['Drawing']:
1430	for r in indx:
1431	ID = atomData[r][-1]
1432	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1433	FillAtomsGrid(Atoms)
1434	dlg.Destroy()
1435	elif parm in ['Name',]:
1436	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1437	wx.YES_NO \| wx.ICON_QUESTION)
1438	try:
1439	result = dlg.ShowModal()
1440	if result == wx.ID_YES:
1441	for r in indx:
1442	if not Atoms.IsReadOnly(r,cid+1):
1443	El = atomData[r][cid+1]
1444	if len(El) in [2,4]:
1445	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1446	else:
1447	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1448	FillAtomsGrid(Atoms)
1449	finally:
1450	dlg.Destroy()
1451
1452	elif parm in ['I/A']:
1453	choices = ['Isotropic','Anisotropic']
1454	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1455	if dlg.ShowModal() == wx.ID_OK:
1456	sel = dlg.GetSelection()
1457	parm = choices[sel][0]
1458	for r in indx:
1459	if not Atoms.IsReadOnly(r,cid):
1460	atomData[r][cid] = parm
1461	FillAtomsGrid(Atoms)
1462	dlg.Destroy()
1463	elif parm in ['frac','Uiso']:
1464	limits = [0.,1.]
1465	val = 1.0
1466	if parm in ['Uiso']:
1467	limits = [0.,0.25]
1468	val = 0.01
1469	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1470	if dlg.ShowModal() == wx.ID_OK:
1471	parm = dlg.GetValue()
1472	for r in indx:
1473	if not Atoms.IsReadOnly(r,cid):
1474	atomData[r][cid] = parm
1475	SetupGeneral()
1476	FillAtomsGrid(Atoms)
1477	dlg.Destroy()
1478	elif parm in ['x','y','z']:
1479	limits = [-1.,1.]
1480	val = 0.
1481	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1482	if dlg.ShowModal() == wx.ID_OK:
1483	parm = dlg.GetValue()
1484	for r in indx:
1485	if not Atoms.IsReadOnly(r,cid):
1486	atomData[r][cid] += parm
1487	SetupGeneral()
1488	FillAtomsGrid(Atoms)
1489	dlg.Destroy()
1490
1491	def AtomTransform(event):
1492	indx = Atoms.GetSelectedRows()
1493	if indx:
1494	generalData = data['General']
1495	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1496	cx = colLabels.index('x')
1497	cuia = colLabels.index('I/A')
1498	cuij = colLabels.index('U11')
1499	css = colLabels.index('site sym')
1500	atomData = data['Atoms']
1501	generalData = data['General']
1502	SGData = generalData['SGData']
1503	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1504	New = False
1505	try:
1506	if dlg.ShowModal() == wx.ID_OK:
1507	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1508	Cell = np.array(Cell)
1509	cent = SGData['SGCen'][Cent]
1510	M,T = SGData['SGOps'][Opr]
1511	for ind in indx:
1512	XYZ = np.array(atomData[ind][cx:cx+3])
1513	XYZ = np.inner(M,XYZ)+T
1514	if Inv:
1515	XYZ = -XYZ
1516	XYZ = XYZ+cent+Cell
1517	if Force:
1518	XYZ = G2spc.MoveToUnitCell(XYZ)
1519	if New:
1520	atom = copy.copy(atomData[ind])
1521	else:
1522	atom = atomData[ind]
1523	atom[cx:cx+3] = XYZ
1524	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1525	if atom[cuia] == 'A':
1526	Uij = atom[cuij:cuij+6]
1527	U = G2spc.Uij2U(Uij)
1528	U = np.inner(np.inner(M,U),M)
1529	Uij = G2spc.U2Uij(U)
1530	atom[cuij:cuij+6] = Uij
1531	if New:
1532	atomData.append(atom)
1533	finally:
1534	dlg.Destroy()
1535	Atoms.ClearSelection()
1536	if New:
1537	FillAtomsGrid(Atoms)
1538	else:
1539	Atoms.ForceRefresh()
1540
1541	def OnDistAngle(event):
1542	indx = Atoms.GetSelectedRows()
1543	Oxyz = []
1544	xyz = []
1545	DisAglData = {}
1546	DisAglCtls = {}
1547	if indx:
1548	generalData = data['General']
1549	DisAglData['OrigIndx'] = indx
1550	if 'DisAglCtls' in generalData:
1551	DisAglCtls = generalData['DisAglCtls']
1552	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1553	if dlg.ShowModal() == wx.ID_OK:
1554	DisAglCtls = dlg.GetData()
1555	dlg.Destroy()
1556	generalData['DisAglCtls'] = DisAglCtls
1557	atomData = data['Atoms']
1558	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1559	cx = colLabels.index('x')
1560	cn = colLabels.index('Name')
1561	for i,atom in enumerate(atomData):
1562	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1563	if i in indx:
1564	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1565	DisAglData['OrigAtoms'] = Oxyz
1566	DisAglData['TargAtoms'] = xyz
1567	generalData = data['General']
1568	DisAglData['SGData'] = generalData['SGData']
1569	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1570	if 'pId' in data:
1571	DisAglData['pId'] = data['pId']
1572	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1573	try:
1574	G2stMn.DistAngle(DisAglCtls,DisAglData)
1575	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1576	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1577
1578	def OnReImport(event):
1579	print 'reimport atoms from file to be developed'
1580	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1581	rdlist = G2frame.OnImportGeneric(reqrdr,
1582	G2frame.ImportPhaseReaderlist,
1583	'phase')
1584	if len(rdlist) == 0: return
1585	# for now rdlist is only expected to have one element
1586	# for now always use the first phase for when multiple phases are ever implemented
1587	# but it would be better to loop until we find a phase that matches the one in data
1588	for rd in rdlist:
1589	# rd contains all info for a phase
1590	PhaseName = rd.Phase['General']['Name']
1591	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1592	print rd.Phase['Atoms']
1593	return
1594
1595	################################################################################
1596	#Structure drawing GUI stuff
1597	################################################################################
1598
1599	def SetupDrawingData():
1600	generalData = data['General']
1601	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1602	atomData = data['Atoms']
1603	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1604	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1605	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1606	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1607	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1608	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1609	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1610	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1611	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1612	'bondList':{},'viewDir':[1,0,0]}
1613	V0 = np.array([0,0,1])
1614	V = np.inner(Amat,V0)
1615	V /= np.sqrt(np.sum(V**2))
1616	A = np.arccos(np.sum(V*V0))
1617	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1618	try:
1619	drawingData = data['Drawing']
1620	except KeyError:
1621	data['Drawing'] = {}
1622	drawingData = data['Drawing']
1623	if not drawingData: #fill with defaults if empty
1624	drawingData.update(defaultDrawing)
1625	if 'Zstep' not in drawingData:
1626	drawingData['Zstep'] = 0.5
1627	if 'contourLevel' not in drawingData:
1628	drawingData['contourLevel'] = 1.
1629	if 'viewDir' not in drawingData:
1630	drawingData['viewDir'] = [0,0,1]
1631	if 'Quaternion' not in drawingData:
1632	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1633	if 'showRigidBodies' not in drawingData:
1634	drawingData['showRigidBodies'] = True
1635	cx,ct,cs,ci = [0,0,0,0]
1636	if generalData['Type'] == 'nuclear':
1637	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1638	elif generalData['Type'] == 'macromolecular':
1639	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1640	elif generalData['Type'] == 'magnetic':
1641	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1642	# elif generalData['Type'] == 'modulated':
1643	# ????? for future
1644	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1645	if not drawingData.get('Atoms'):
1646	for atom in atomData:
1647	DrawAtomAdd(drawingData,atom)
1648	data['Drawing'] = drawingData
1649
1650	def DrawAtomAdd(drawingData,atom):
1651	drawingData['Atoms'].append(MakeDrawAtom(atom))
1652
1653	def OnRestraint(event):
1654	indx = drawAtoms.GetSelectedRows()
1655	restData = G2frame.PatternTree.GetItemPyData(
1656	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1657	drawingData = data['Drawing']
1658	generalData = data['General']
1659	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1660	cx,ct,cs,ci = drawingData['atomPtrs']
1661	atomData = drawingData['Atoms']
1662	atNames = []
1663	atXYZ = []
1664	atSymOp = []
1665	atIndx = []
1666	for item in indx:
1667	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1668	atSymOp.append(atomData[item][cs-1])
1669	atIndx.append(atomData[item][ci])
1670	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1671	try:
1672	bondData = restData[PhaseName]['Bond']
1673	except KeyError:
1674	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1675	restData[PhaseName] = {}
1676	restData[PhaseName]['Bond'] = bondData
1677	dist = G2mth.getRestDist(atXYZ,Amat)
1678	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1679	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1680	try:
1681	angleData = restData[PhaseName]['Angle']
1682	except KeyError:
1683	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1684	restData[PhaseName] = {}
1685	restData[PhaseName]['Angle'] = angleData
1686	angle = G2mth.getRestAngle(atXYZ,Amat)
1687	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1688	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1689	try:
1690	planeData = restData[PhaseName]['Plane']
1691	except KeyError:
1692	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1693	restData[PhaseName] = {}
1694	restData[PhaseName]['Plane'] = planeData
1695	plane = G2mth.getRestPlane(atXYZ,Amat)
1696	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1697	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1698	try:
1699	chiralData = restData[PhaseName]['Chiral']
1700	except KeyError:
1701	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1702	restData[PhaseName] = {}
1703	restData[PhaseName]['Chiral'] = chiralData
1704	volume = G2mth.getRestChiral(atXYZ,Amat)
1705	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1706	else:
1707	print '**** ERROR wrong number of atoms selected for this restraint'
1708	return
1709	G2frame.PatternTree.SetItemPyData(
1710	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1711
1712	def OnDefineRB(event):
1713	indx = drawAtoms.GetSelectedRows()
1714	indx.sort()
1715	RBData = G2frame.PatternTree.GetItemPyData(
1716	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1717	drawingData = data['Drawing']
1718	generalData = data['General']
1719	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1720	cx,ct,cs,ci = drawingData['atomPtrs']
1721	atomData = drawingData['Atoms']
1722	rbXYZ = []
1723	rbType = []
1724	atNames = []
1725	AtInfo = RBData['Residue']['AtInfo']
1726	for i,item in enumerate(indx):
1727	rbtype = atomData[item][ct]
1728	atNames.append(rbtype+str(i))
1729	rbType.append(rbtype)
1730	if rbtype not in AtInfo:
1731	Info = G2elem.GetAtomInfo(rbtype)
1732	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1733	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1734	rbXYZ = np.array(rbXYZ)
1735	rbXYZ -= rbXYZ[0]
1736	rbId = ran.randint(0,sys.maxint)
1737	rbName = 'UNKRB'
1738	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1739	'Edit rigid body name',rbName ,style=wx.OK)
1740	if dlg.ShowModal() == wx.ID_OK:
1741	rbName = dlg.GetValue()
1742	dlg.Destroy()
1743	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1744	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1745	RBData['RBIds']['Residue'].append(rbId)
1746	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1747
1748	################################################################################
1749	##### Atom draw routines
1750	################################################################################
1751
1752	def UpdateDrawAtoms(atomStyle=''):
1753	def RefreshAtomGrid(event):
1754	def SetChoice(name,c,n=0):
1755	choice = []
1756	for r in range(len(atomData)):
1757	if n:
1758	srchStr = str(atomData[r][c][:n])
1759	else:
1760	srchStr = str(atomData[r][c])
1761	if srchStr not in choice:
1762	if n:
1763	choice.append(str(atomData[r][c][:n]))
1764	else:
1765	choice.append(str(atomData[r][c]))
1766	choice.sort()
1767
1768	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1769	if dlg.ShowModal() == wx.ID_OK:
1770	sel = dlg.GetSelections()
1771	parms = []
1772	for x in sel:
1773	parms.append(choice[x])
1774	noSkip = False
1775	drawAtoms.ClearSelection()
1776	drawingData['selectedAtoms'] = []
1777	for row in range(len(atomData)):
1778	test = atomData[row][c]
1779	if n:
1780	test = test[:n]
1781	if test in parms:
1782	drawAtoms.SelectRow(row,True)
1783	drawingData['selectedAtoms'].append(row)
1784	G2plt.PlotStructure(G2frame,data)
1785	dlg.Destroy()
1786
1787	r,c = event.GetRow(),event.GetCol()
1788	if r < 0 and c < 0:
1789	for row in range(drawAtoms.GetNumberRows()):
1790	drawingData['selectedAtoms'].append(row)
1791	drawAtoms.SelectRow(row,True)
1792	elif r < 0: #dclick on col label
1793	sel = -1
1794	Parms = False
1795	noSkip = True
1796	if drawAtoms.GetColLabelValue(c) == 'Style':
1797	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1798	if dlg.ShowModal() == wx.ID_OK:
1799	sel = dlg.GetSelection()
1800	parms = styleChoice[sel]
1801	for r in range(len(atomData)):
1802	atomData[r][c] = parms
1803	drawAtoms.SetCellValue(r,c,parms)
1804	FindBondsDraw()
1805	G2plt.PlotStructure(G2frame,data)
1806	dlg.Destroy()
1807	elif drawAtoms.GetColLabelValue(c) == 'Label':
1808	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1809	if dlg.ShowModal() == wx.ID_OK:
1810	sel = dlg.GetSelection()
1811	parms = labelChoice[sel]
1812	for r in range(len(atomData)):
1813	atomData[r][c] = parms
1814	drawAtoms.SetCellValue(r,c,parms)
1815	dlg.Destroy()
1816	elif drawAtoms.GetColLabelValue(c) == 'Color':
1817	dlg = wx.ColourDialog(G2frame)
1818	if dlg.ShowModal() == wx.ID_OK:
1819	color = dlg.GetColourData().GetColour()
1820	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1821	attr.SetReadOnly(True)
1822	attr.SetBackgroundColour(color)
1823	for r in range(len(atomData)):
1824	atomData[r][c] = color
1825	drawingData['Atoms'][r][c] = color
1826	drawAtoms.SetAttr(r,c,attr)
1827	UpdateDrawAtoms()
1828	dlg.Destroy()
1829	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1830	SetChoice('Residue',c,3)
1831	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1832	SetChoice('1-letter',c,1)
1833	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1834	SetChoice('Chain',c)
1835	elif drawAtoms.GetColLabelValue(c) == 'Name':
1836	SetChoice('Name',c)
1837	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1838	SetChoice('Name',c)
1839	elif drawAtoms.GetColLabelValue(c) == 'Type':
1840	SetChoice('Type',c)
1841	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1842	drawAtoms.ClearSelection()
1843	else:
1844	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1845	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1846	FindBondsDraw()
1847	elif drawAtoms.GetColLabelValue(c) == 'Color':
1848	dlg = wx.ColourDialog(G2frame)
1849	if dlg.ShowModal() == wx.ID_OK:
1850	color = dlg.GetColourData().GetColour()
1851	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1852	attr.SetReadOnly(True)
1853	attr.SetBackgroundColour(color)
1854	atomData[r][c] = color
1855	drawingData['Atoms'][r][c] = color
1856	drawAtoms.SetAttr(i,cs+2,attr)
1857	dlg.Destroy()
1858	UpdateDrawAtoms()
1859	G2plt.PlotStructure(G2frame,data)
1860
1861	def RowSelect(event):
1862	r,c = event.GetRow(),event.GetCol()
1863	if r < 0 and c < 0:
1864	if drawAtoms.IsSelection():
1865	drawAtoms.ClearSelection()
1866	elif c < 0: #only row clicks
1867	if event.ControlDown():
1868	if r in drawAtoms.GetSelectedRows():
1869	drawAtoms.DeselectRow(r)
1870	else:
1871	drawAtoms.SelectRow(r,True)
1872	elif event.ShiftDown():
1873	indxs = drawAtoms.GetSelectedRows()
1874	drawAtoms.ClearSelection()
1875	ibeg = 0
1876	if indxs:
1877	ibeg = indxs[-1]
1878	for row in range(ibeg,r+1):
1879	drawAtoms.SelectRow(row,True)
1880	else:
1881	drawAtoms.ClearSelection()
1882	drawAtoms.SelectRow(r,True)
1883	drawingData['selectedAtoms'] = []
1884	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1885	G2plt.PlotStructure(G2frame,data)
1886
1887	# UpdateDrawAtoms executable code starts here
1888	G2frame.dataFrame.SetStatusText('')
1889	generalData = data['General']
1890	SetupDrawingData()
1891	drawingData = data['Drawing']
1892	cx,ct,cs,ci = drawingData['atomPtrs']
1893	atomData = drawingData['Atoms']
1894	if atomStyle:
1895	for atom in atomData:
1896	atom[cs] = atomStyle
1897	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1898	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1899	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1900	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1901	labelChoice = [' ','type','name','number']
1902	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1903	if generalData['Type'] == 'macromolecular':
1904	colLabels = ['Residue','1-letter','Chain'] + colLabels
1905	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1906	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1907	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1908	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1909	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1910	# elif generalData['Type'] == 'modulated':
1911	# Types += []
1912	# colLabels += []
1913	table = []
1914	rowLabels = []
1915	for i,atom in enumerate(drawingData['Atoms']):
1916	table.append(atom[:colLabels.index('I/A')+1])
1917	rowLabels.append(str(i))
1918
1919	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1920	drawAtoms.SetTable(atomTable, True)
1921	drawAtoms.SetMargins(0,0)
1922	drawAtoms.AutoSizeColumns(True)
1923	drawAtoms.SetColSize(colLabels.index('Style'),80)
1924	drawAtoms.SetColSize(colLabels.index('Color'),50)
1925	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1926	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1927	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1928	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1929	for i,atom in enumerate(drawingData['Atoms']):
1930	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1931	attr.SetReadOnly(True)
1932	attr.SetBackgroundColour(atom[cs+2])
1933	drawAtoms.SetAttr(i,cs+2,attr)
1934	drawAtoms.SetCellValue(i,cs+2,'')
1935	indx = drawingData['selectedAtoms']
1936	if indx:
1937	for r in range(len(atomData)):
1938	if r in indx:
1939	drawAtoms.SelectRow(r)
1940	for c in range(len(colLabels)):
1941	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1942	attr.SetReadOnly(True)
1943	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1944	if colLabels[c] not in ['Style','Label','Color']:
1945	drawAtoms.SetColAttr(c,attr)
1946	G2frame.dataFrame.setSizePosLeft([600,300])
1947
1948	FindBondsDraw()
1949	drawAtoms.ClearSelection()
1950	# G2plt.PlotStructure(G2frame,data)
1951
1952	def DrawAtomStyle(event):
1953	indx = drawAtoms.GetSelectedRows()
1954	if indx:
1955	generalData = data['General']
1956	atomData = data['Drawing']['Atoms']
1957	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1958	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1959	if generalData['Type'] == 'macromolecular':
1960	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1961	'backbone','ribbons','schematic']
1962	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1963	if dlg.ShowModal() == wx.ID_OK:
1964	sel = dlg.GetSelection()
1965	parms = styleChoice[sel]
1966	for r in indx:
1967	atomData[r][cs] = parms
1968	drawAtoms.SetCellValue(r,cs,parms)
1969	dlg.Destroy()
1970	FindBondsDraw()
1971	drawAtoms.ClearSelection()
1972	G2plt.PlotStructure(G2frame,data)
1973
1974	def DrawAtomLabel(event):
1975	indx = drawAtoms.GetSelectedRows()
1976	if indx:
1977	generalData = data['General']
1978	atomData = data['Drawing']['Atoms']
1979	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1980	styleChoice = [' ','type','name','number']
1981	if generalData['Type'] == 'macromolecular':
1982	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1983	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1984	if dlg.ShowModal() == wx.ID_OK:
1985	sel = dlg.GetSelection()
1986	parms = styleChoice[sel]
1987	for r in indx:
1988	atomData[r][cs+1] = parms
1989	drawAtoms.SetCellValue(r,cs+1,parms)
1990	dlg.Destroy()
1991	drawAtoms.ClearSelection()
1992	G2plt.PlotStructure(G2frame,data)
1993
1994	def DrawAtomColor(event):
1995
1996	indx = drawAtoms.GetSelectedRows()
1997	if indx:
1998	if len(indx) > 1:
1999	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
2000	else:
2001	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
2002	generalData = data['General']
2003	atomData = data['Drawing']['Atoms']
2004	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2005	atmColors = []
2006	atmTypes = []
2007	for r in indx:
2008	if atomData[r][cs+2] not in atmColors:
2009	atmColors.append(atomData[r][cs+2])
2010	atmTypes.append(atomData[r][ct])
2011	if len(atmColors) > 16:
2012	break
2013	colors = wx.ColourData()
2014	colors.SetChooseFull(True)
2015	dlg = wx.ColourDialog(G2frame)
2016	if dlg.ShowModal() == wx.ID_OK:
2017	for i in range(len(atmColors)):
2018	atmColors[i] = dlg.GetColourData().GetColour()
2019	colorDict = dict(zip(atmTypes,atmColors))
2020	for r in indx:
2021	color = colorDict[atomData[r][ct]]
2022	atomData[r][cs+2] = color
2023	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2024	attr.SetBackgroundColour(color)
2025	drawAtoms.SetAttr(r,cs+2,attr)
2026	data['Drawing']['Atoms'][r][cs+2] = color
2027	drawAtoms.ClearSelection()
2028	dlg.Destroy()
2029	G2frame.dataFrame.SetStatusText('')
2030	G2plt.PlotStructure(G2frame,data)
2031
2032	def ResetAtomColors(event):
2033	generalData = data['General']
2034	atomData = data['Drawing']['Atoms']
2035	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2036	for atom in atomData:
2037	atNum = generalData['AtomTypes'].index(atom[ct])
2038	atom[cs+2] = list(generalData['Color'][atNum])
2039	UpdateDrawAtoms()
2040	drawAtoms.ClearSelection()
2041	G2plt.PlotStructure(G2frame,data)
2042
2043	def SetViewPoint(event):
2044	indx = drawAtoms.GetSelectedRows()
2045	if indx:
2046	atomData = data['Drawing']['Atoms']
2047	cx = data['Drawing']['atomPtrs'][0]
2048	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2049	drawAtoms.ClearSelection() #do I really want to do this?
2050	G2plt.PlotStructure(G2frame,data)
2051
2052	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2053	cx = data['Drawing']['atomPtrs'][0]
2054	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2055	return False
2056	else:
2057	return True
2058
2059	def AddSymEquiv(event):
2060	indx = drawAtoms.GetSelectedRows()
2061	indx.sort()
2062	if indx:
2063	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2064	cx = colLabels.index('x')
2065	cuia = colLabels.index('I/A')
2066	cuij = cuia+2
2067	atomData = data['Drawing']['Atoms']
2068	generalData = data['General']
2069	SGData = generalData['SGData']
2070	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2071	try:
2072	if dlg.ShowModal() == wx.ID_OK:
2073	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2074	Cell = np.array(Cell)
2075	cent = SGData['SGCen'][Cent]
2076	M,T = SGData['SGOps'][Opr]
2077	for ind in indx:
2078	XYZ = np.array(atomData[ind][cx:cx+3])
2079	XYZ = np.inner(M,XYZ)+T
2080	if Inv:
2081	XYZ = -XYZ
2082	XYZ = XYZ+cent+Cell
2083	if Force:
2084	XYZ = G2spc.MoveToUnitCell(XYZ)
2085	if noDuplicate(XYZ,atomData):
2086	atom = copy.copy(atomData[ind])
2087	atom[cx:cx+3] = XYZ
2088	atomOp = atom[cx+3]
2089	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2090	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2091	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2092	if atom[cuia] == 'A':
2093	Uij = atom[cuij:cuij+6]
2094	U = G2spc.Uij2U(Uij)
2095	U = np.inner(np.inner(M,U),M)
2096	Uij = G2spc.U2Uij(U)
2097	atom[cuij:cuij+6] = Uij
2098	atomData.append(atom)
2099	finally:
2100	dlg.Destroy()
2101	UpdateDrawAtoms()
2102	drawAtoms.ClearSelection()
2103	G2plt.PlotStructure(G2frame,data)
2104
2105	def TransformSymEquiv(event):
2106	indx = drawAtoms.GetSelectedRows()
2107	indx.sort()
2108	if indx:
2109	atomData = data['Drawing']['Atoms']
2110	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2111	cx = colLabels.index('x')
2112	cuia = colLabels.index('I/A')
2113	cuij = cuia+2
2114	atomData = data['Drawing']['Atoms']
2115	generalData = data['General']
2116	SGData = generalData['SGData']
2117	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2118	try:
2119	if dlg.ShowModal() == wx.ID_OK:
2120	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2121	Cell = np.array(Cell)
2122	cent = SGData['SGCen'][Cent]
2123	M,T = SGData['SGOps'][Opr]
2124	for ind in indx:
2125	XYZ = np.array(atomData[ind][cx:cx+3])
2126	XYZ = np.inner(M,XYZ)+T
2127	if Inv:
2128	XYZ = -XYZ
2129	XYZ = XYZ+cent+Cell
2130	if Force:
2131	XYZ = G2spc.MoveToUnitCell(XYZ)
2132	atom = atomData[ind]
2133	atom[cx:cx+3] = XYZ
2134	atomOp = atom[cx+3]
2135	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2136	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2137	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2138	if atom[cuia] == 'A':
2139	Uij = atom[cuij:cuij+6]
2140	U = G2spc.Uij2U(Uij)
2141	U = np.inner(np.inner(M,U),M)
2142	Uij = G2spc.U2Uij(U)
2143	atom[cuij:cuij+6] = Uij
2144	data['Drawing']['Atoms'] = atomData
2145	finally:
2146	dlg.Destroy()
2147	UpdateDrawAtoms()
2148	drawAtoms.ClearSelection()
2149	G2plt.PlotStructure(G2frame,data)
2150
2151	def FillCoordSphere(event):
2152	generalData = data['General']
2153	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2154	radii = generalData['BondRadii']
2155	atomTypes = generalData['AtomTypes']
2156	try:
2157	indH = atomTypes.index('H')
2158	radii[indH] = 0.5
2159	except:
2160	pass
2161	indx = drawAtoms.GetSelectedRows()
2162	if indx:
2163	indx.sort()
2164	atomData = data['Drawing']['Atoms']
2165	numAtoms = len(atomData)
2166	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2167	generalData = data['General']
2168	SGData = generalData['SGData']
2169	cellArray = G2lat.CellBlock(1)
2170	wx.BeginBusyCursor()
2171	try:
2172	for ind in indx:
2173	atomA = atomData[ind]
2174	xyzA = np.array(atomA[cx:cx+3])
2175	indA = atomTypes.index(atomA[ct])
2176	for atomB in atomData[:numAtoms]:
2177	indB = atomTypes.index(atomB[ct])
2178	sumR = radii[indA]+radii[indB]
2179	xyzB = np.array(atomB[cx:cx+3])
2180	for xyz in cellArray+xyzB:
2181	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2182	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2183	if noDuplicate(xyz,atomData):
2184	oprB = atomB[cx+3]
2185	C = xyz-xyzB
2186	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2187	newAtom = atomB[:]
2188	newAtom[cx:cx+3] = xyz
2189	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2190	atomData.append(newAtom)
2191	finally:
2192	wx.EndBusyCursor()
2193	data['Drawing']['Atoms'] = atomData
2194	UpdateDrawAtoms()
2195	drawAtoms.ClearSelection()
2196	G2plt.PlotStructure(G2frame,data)
2197
2198	def FillUnitCell(event):
2199	indx = drawAtoms.GetSelectedRows()
2200	indx.sort()
2201	if indx:
2202	atomData = data['Drawing']['Atoms']
2203	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2204	cx = colLabels.index('x')
2205	cuia = colLabels.index('I/A')
2206	cuij = cuia+2
2207	generalData = data['General']
2208	SGData = generalData['SGData']
2209	wx.BeginBusyCursor()
2210	try:
2211	for ind in indx:
2212	atom = atomData[ind]
2213	XYZ = np.array(atom[cx:cx+3])
2214	if atom[cuia] == 'A':
2215	Uij = atom[cuij:cuij+6]
2216	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2217	for item in result:
2218	atom = copy.copy(atomData[ind])
2219	atom[cx:cx+3] = item[0]
2220	atom[cx+3] = str(item[2])+'+' \
2221	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2222	atom[cuij:cuij+6] = item[1]
2223	Opp = G2spc.Opposite(item[0])
2224	for xyz in Opp:
2225	if noDuplicate(xyz,atomData):
2226	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2227	cell = '1'+'+'+ \
2228	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2229	atom[cx:cx+3] = xyz
2230	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2231	atomData.append(atom[:])
2232	else:
2233	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2234	for item in result:
2235	atom = copy.copy(atomData[ind])
2236	atom[cx:cx+3] = item[0]
2237	atom[cx+3] = str(item[1])+'+' \
2238	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2239	Opp = G2spc.Opposite(item[0])
2240	for xyz in Opp:
2241	if noDuplicate(xyz,atomData):
2242	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2243	cell = '1'+'+'+ \
2244	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2245	atom[cx:cx+3] = xyz
2246	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2247	atomData.append(atom[:])
2248	data['Drawing']['Atoms'] = atomData
2249	finally:
2250	wx.EndBusyCursor()
2251	UpdateDrawAtoms()
2252	drawAtoms.ClearSelection()
2253	G2plt.PlotStructure(G2frame,data)
2254
2255	def FindBondsToo(): #works but slow for large structures - keep as reference
2256	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2257	atomData = data['Drawing']['Atoms']
2258	generalData = data['General']
2259	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2260	radii = generalData['BondRadii']
2261	atomTypes = generalData['AtomTypes']
2262	try:
2263	indH = atomTypes.index('H')
2264	radii[indH] = 0.5
2265	except:
2266	pass
2267	for atom in atomData:
2268	atom[-1] = []
2269	Atoms = []
2270	for i,atom in enumerate(atomData):
2271	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2272	for atomA in Atoms:
2273	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2274	for atomB in Atoms:
2275	Dx = atomB[1]-atomA[1]
2276	DX = np.inner(Amat,Dx)
2277	dist = np.sqrt(np.sum(DX**2))
2278	sumR = atomA[3]+atomB[3]
2279	if 0.5 < dist <= 0.85*sumR:
2280	i = atomA[0]
2281	if atomA[2] == 'polyhedra':
2282	atomData[i][-1].append(DX)
2283	elif atomB[1] != 'polyhedra':
2284	j = atomB[0]
2285	atomData[i][-1].append(Dx*atomA[3]/sumR)
2286	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2287
2288	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2289	import numpy.ma as ma
2290	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2291	hydro = data['Drawing']['showHydrogen']
2292	atomData = data['Drawing']['Atoms']
2293	generalData = data['General']
2294	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2295	radii = generalData['BondRadii']
2296	atomTypes = generalData['AtomTypes']
2297	try:
2298	indH = atomTypes.index('H')
2299	radii[indH] = 0.5
2300	except:
2301	pass
2302	for atom in atomData:
2303	atom[-2] = [] #clear out old bonds/polyhedra
2304	atom[-1] = []
2305	Indx = range(len(atomData))
2306	Atoms = []
2307	Styles = []
2308	Radii = []
2309	for atom in atomData:
2310	Atoms.append(np.array(atom[cx:cx+3]))
2311	Styles.append(atom[cs])
2312	try:
2313	if not hydro and atom[ct] == 'H':
2314	Radii.append(0.0)
2315	else:
2316	Radii.append(radii[atomTypes.index(atom[ct])])
2317	except ValueError: #changed atom type!
2318	Radii.append(0.20)
2319	Atoms = np.array(Atoms)
2320	Radii = np.array(Radii)
2321	IASR = zip(Indx,Atoms,Styles,Radii)
2322	for atomA in IASR:
2323	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2324	Dx = Atoms-atomA[1]
2325	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
2326	sumR = atomA[3]+Radii
2327	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2328	i = atomA[0]
2329	for j in IndB[0]:
2330	if Styles[i] == 'polyhedra':
2331	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2332	elif Styles[j] != 'polyhedra' and j > i:
2333	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2334	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2335	if Styles[i] == 'polyhedra':
2336	Bonds = atomData[i][-2]
2337	Faces = []
2338	if len(Bonds) > 2:
2339	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2340	for face in FaceGen:
2341	vol = nl.det(face)
2342	if abs(vol) > 1. or len(Bonds) == 3:
2343	if vol < 0.:
2344	face = [face[0],face[2],face[1]]
2345	face = np.array(face)
2346	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2347	norm = np.cross(face[1]-face[0],face[2]-face[0])
2348	norm /= np.sqrt(np.sum(norm**2))
2349	Faces.append([face,norm])
2350	atomData[i][-1] = Faces
2351
2352	def DrawAtomsDelete(event):
2353	indx = drawAtoms.GetSelectedRows()
2354	indx.sort()
2355	if indx:
2356	atomData = data['Drawing']['Atoms']
2357	indx.reverse()
2358	for ind in indx:
2359	del atomData[ind]
2360	UpdateDrawAtoms()
2361	drawAtoms.ClearSelection()
2362	G2plt.PlotStructure(G2frame,data)
2363	event.StopPropagation()
2364
2365	def OnReloadDrawAtoms(event):
2366	data['Drawing']['Atoms'] = []
2367	UpdateDrawAtoms()
2368	drawAtoms.ClearSelection()
2369	G2plt.PlotStructure(G2frame,data)
2370	event.StopPropagation()
2371
2372	def DrawAtomsDeleteByIDs(IDs):
2373	atomData = data['Drawing']['Atoms']
2374	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2375	indx.reverse()
2376	for ind in indx:
2377	del atomData[ind]
2378
2379	def ChangeDrawAtomsByIDs(colName,IDs,value):
2380	atomData = data['Drawing']['Atoms']
2381	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2382	if colName == 'Name':
2383	col = ct-1
2384	elif colName == 'Type':
2385	col = ct
2386	elif colName == 'I/A':
2387	col = cs
2388	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2389	for ind in indx:
2390	atomData[ind][col] = value
2391
2392	def OnDrawPlane(event):
2393	indx = drawAtoms.GetSelectedRows()
2394	if len(indx) < 4:
2395	print '**** ERROR - need 4+ atoms for plane calculation'
2396	return
2397	PlaneData = {}
2398	drawingData = data['Drawing']
2399	atomData = drawingData['Atoms']
2400	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2401	cx = colLabels.index('x')
2402	cn = colLabels.index('Name')
2403	xyz = []
2404	for i,atom in enumerate(atomData):
2405	if i in indx:
2406	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2407	generalData = data['General']
2408	PlaneData['Name'] = generalData['Name']
2409	PlaneData['Atoms'] = xyz
2410	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2411	G2stMn.BestPlane(PlaneData)
2412
2413	def OnDrawDistVP(event):
2414	# distance to view point
2415	indx = drawAtoms.GetSelectedRows()
2416	if not indx:
2417	print '***** ERROR - no atoms selected'
2418	return
2419	generalData = data['General']
2420	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2421	drawingData = data['Drawing']
2422	viewPt = np.array(drawingData['viewPoint'][0])
2423	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2424	atomDData = drawingData['Atoms']
2425	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2426	cx = colLabels.index('x')
2427	cn = colLabels.index('Name')
2428	for i in indx:
2429	atom = atomDData[i]
2430	Dx = np.array(atom[cx:cx+3])-viewPt
2431	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2432	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2433
2434	def OnDrawDAT(event):
2435	#distance, angle, torsion
2436	indx = drawAtoms.GetSelectedRows()
2437	if len(indx) not in [2,3,4]:
2438	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2439	return
2440	DATData = {}
2441	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2442	drawingData = data['Drawing']
2443	atomData = data['Atoms']
2444	atomDData = drawingData['Atoms']
2445	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2446	cx = colLabels.index('x')
2447	cn = colLabels.index('Name')
2448	cid = colLabels.index('I/A')+8
2449	xyz = []
2450	Oxyz = []
2451	DATData['Natoms'] = len(indx)
2452	for i in indx:
2453	atom = atomDData[i]
2454	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2455	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2456	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2457	DATData['Datoms'] = xyz
2458	DATData['Oatoms'] = Oxyz
2459	generalData = data['General']
2460	DATData['Name'] = generalData['Name']
2461	DATData['SGData'] = generalData['SGData']
2462	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2463	if 'pId' in data:
2464	DATData['pId'] = data['pId']
2465	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2466	G2stMn.DisAglTor(DATData)
2467
2468	################################################################################
2469	#### Draw Options page
2470	################################################################################
2471
2472	def UpdateDrawOptions():
2473	import copy
2474	import wx.lib.colourselect as wcs
2475	def SlopSizer():
2476	def OnCameraPos(event):
2477	drawingData['cameraPos'] = cameraPos.GetValue()
2478	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2479	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2480	G2plt.PlotStructure(G2frame,data)
2481
2482	def OnZclip(event):
2483	drawingData['Zclip'] = Zclip.GetValue()
2484	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2485	G2plt.PlotStructure(G2frame,data)
2486
2487	def OnZstep(event):
2488	try:
2489	step = float(Zstep.GetValue())
2490	if not (0.01 <= step <= 1.0):
2491	raise ValueError
2492	except ValueError:
2493	step = drawingData['Zstep']
2494	drawingData['Zstep'] = step
2495	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2496
2497	def OnMoveZ(event):
2498	move = MoveZ.GetValue()*drawingData['Zstep']
2499	MoveZ.SetValue(0)
2500	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2501	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2502	VD /= np.sqrt(np.sum(VD**2))
2503	VP += move*VD
2504	VP = np.inner(Bmat,VP)
2505	drawingData['viewPoint'][0] = VP
2506	panel = drawOptions.GetChildren()
2507	names = [child.GetName() for child in panel]
2508	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2509	G2plt.PlotStructure(G2frame,data)
2510
2511	def OnVdWScale(event):
2512	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2513	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2514	G2plt.PlotStructure(G2frame,data)
2515
2516	def OnEllipseProb(event):
2517	drawingData['ellipseProb'] = ellipseProb.GetValue()
2518	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2519	G2plt.PlotStructure(G2frame,data)
2520
2521	def OnBallScale(event):
2522	drawingData['ballScale'] = ballScale.GetValue()/100.
2523	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2524	G2plt.PlotStructure(G2frame,data)
2525
2526	def OnBondRadius(event):
2527	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2528	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2529	G2plt.PlotStructure(G2frame,data)
2530
2531	def OnContourLevel(event):
2532	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2533	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2534	G2plt.PlotStructure(G2frame,data)
2535
2536	def OnMapSize(event):
2537	drawingData['mapSize'] = mapSize.GetValue()/10.
2538	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2539	G2plt.PlotStructure(G2frame,data)
2540
2541
2542	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2543	slideSizer = wx.FlexGridSizer(7,2)
2544	slideSizer.AddGrowableCol(1,1)
2545
2546	cameraPosTxt = wx.StaticText(drawOptions,-1,
2547	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2548	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2549	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2550	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2551	cameraPos.SetRange(10,500)
2552	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2553	G2frame.dataDisplay.cameraSlider = cameraPos
2554	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2555
2556	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2557	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2558	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2559	Zclip.SetRange(1,99)
2560	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2561	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2562
2563	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2564	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2565	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2566	style=wx.TE_PROCESS_ENTER)
2567	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2568	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2569	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2570	slideSizer.Add(ZstepSizer)
2571	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2572	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2573	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2574	MoveZ.SetValue(0)
2575	MoveZ.SetRange(-1,1)
2576	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2577	MoveSizer.Add(MoveZ)
2578	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2579
2580	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2581	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2582	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2583	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2584	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2585
2586	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2587	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2588	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2589	ellipseProb.SetRange(1,99)
2590	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2591	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2592
2593	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2594	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2595	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2596	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2597	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2598
2599	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2600	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2601	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2602	bondRadius.SetRange(1,25)
2603	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2604	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2605
2606	if generalData['Map']['rhoMax']:
2607	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2608	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2609	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2610	contourLevel.SetRange(1,100)
2611	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2612	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2613	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2614	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2615	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2616	mapSize.SetRange(1,100)
2617	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2618	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2619
2620	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2621	slopSizer.Add((10,5),0)
2622	slopSizer.SetMinSize(wx.Size(350,10))
2623	return slopSizer
2624
2625	def ShowSizer():
2626
2627	def OnBackColor(event):
2628	drawingData['backColor'] = event.GetValue()
2629	G2plt.PlotStructure(G2frame,data)
2630
2631	def OnShowABC(event):
2632	drawingData['showABC'] = showABC.GetValue()
2633	G2plt.PlotStructure(G2frame,data)
2634
2635	def OnShowUnitCell(event):
2636	drawingData['unitCellBox'] = unitCellBox.GetValue()
2637	G2plt.PlotStructure(G2frame,data)
2638
2639	def OnShowHyd(event):
2640	drawingData['showHydrogen'] = showHydrogen.GetValue()
2641	FindBondsDraw()
2642	G2plt.PlotStructure(G2frame,data)
2643
2644	def OnShowRB(event):
2645	drawingData['showRigidBodies'] = showRB.GetValue()
2646	FindBondsDraw()
2647	G2plt.PlotStructure(G2frame,data)
2648
2649	def OnViewPoint(event):
2650	Obj = event.GetEventObject()
2651	viewPt = Obj.GetValue().split()
2652	try:
2653	VP = [float(viewPt[i]) for i in range(3)]
2654	except (ValueError,IndexError):
2655	VP = drawingData['viewPoint'][0]
2656	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2657	drawingData['viewPoint'][0] = VP
2658	G2plt.PlotStructure(G2frame,data)
2659
2660	def OnViewDir(event):
2661	Obj = event.GetEventObject()
2662	viewDir = Obj.GetValue().split()
2663	try:
2664	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2665	VD = np.array([float(viewDir[i]) for i in range(3)])
2666	VC = np.inner(Amat,VD)
2667	VC /= np.sqrt(np.sum(VC**2))
2668	V = np.array(drawingData['viewDir'])
2669	VB = np.inner(Amat,V)
2670	VB /= np.sqrt(np.sum(VB**2))
2671	VX = np.cross(VC,VB)
2672	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2673	QV = G2mth.AVdeg2Q(A,VX)
2674	Q = drawingData['Quaternion']
2675	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2676	except (ValueError,IndexError):
2677	VD = drawingData['viewDir']
2678	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2679	drawingData['viewDir'] = VD
2680	G2plt.PlotStructure(G2frame,data)
2681
2682	showSizer = wx.BoxSizer(wx.VERTICAL)
2683	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2684	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2685	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2686	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2687	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2688	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2689	VD = drawingData['viewDir']
2690	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2691	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2692	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2693	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2694	G2frame.dataDisplay.viewDir = viewDir
2695	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2696	showSizer.Add(lineSizer)
2697	showSizer.Add((0,5),0)
2698
2699	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2700	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2701	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2702	showABC.SetValue(drawingData['showABC'])
2703	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2704	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2705	VP = drawingData['viewPoint'][0]
2706	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2707	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2708	G2frame.dataDisplay.viewPoint = viewPoint
2709	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2710	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2711	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2712	showSizer.Add(lineSizer)
2713	showSizer.Add((0,5),0)
2714
2715	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2716
2717	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2718	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2719	unitCellBox.SetValue(drawingData['unitCellBox'])
2720	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2721
2722	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2723	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2724	showHydrogen.SetValue(drawingData['showHydrogen'])
2725	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2726
2727	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2728	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2729	showRB.SetValue(drawingData['showRigidBodies'])
2730	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2731
2732	showSizer.Add(line2Sizer)
2733	return showSizer
2734
2735	def RadSizer():
2736
2737	def OnSizeHatoms(event):
2738	try:
2739	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2740	except ValueError:
2741	value = 0.5
2742	drawingData['sizeH'] = value
2743	sizeH.SetValue("%.2f"%(value))
2744	G2plt.PlotStructure(G2frame,data)
2745
2746	def OnRadFactor(event):
2747	try:
2748	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2749	except ValueError:
2750	value = 0.85
2751	drawingData['radiusFactor'] = value
2752	radFactor.SetValue("%.2f"%(value))
2753	FindBondsDraw()
2754	G2plt.PlotStructure(G2frame,data)
2755
2756	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2757	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2758	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2759	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2760	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2761	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2762
2763	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2764	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2765	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2766	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2767	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2768	return radSizer
2769
2770	# UpdateDrawOptions exectable code starts here
2771	generalData = data['General']
2772	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2773	SetupDrawingData()
2774	drawingData = data['Drawing']
2775	if generalData['Type'] == 'nuclear':
2776	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2777	elif generalData['Type'] == 'macromolecular':
2778	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2779
2780	G2frame.dataFrame.SetStatusText('')
2781	if drawOptions.GetSizer():
2782	drawOptions.GetSizer().Clear(True)
2783	mainSizer = wx.BoxSizer(wx.VERTICAL)
2784	mainSizer.Add((5,5),0)
2785	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2786	mainSizer.Add((5,5),0)
2787	mainSizer.Add(SlopSizer(),0)
2788	mainSizer.Add((5,5),0)
2789	mainSizer.Add(ShowSizer(),0,)
2790	mainSizer.Add((5,5),0)
2791	mainSizer.Add(RadSizer(),0,)
2792	SetPhaseWindow(G2frame.dataFrame,drawOptions,mainSizer)
2793
2794	################################################################################
2795	#### Texture routines
2796	################################################################################
2797
2798	def UpdateTexture():
2799	def SetSHCoef():
2800	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2801	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2802	SHCoeff = textureData['SH Coeff'][1]
2803	for cofName in SHCoeff:
2804	if cofName in cofNames:
2805	newSHCoef[cofName] = SHCoeff[cofName]
2806	return newSHCoef
2807
2808	def OnShOrder(event):
2809	Obj = event.GetEventObject()
2810	textureData['Order'] = int(Obj.GetValue())
2811	textureData['SH Coeff'][1] = SetSHCoef()
2812	wx.CallAfter(UpdateTexture)
2813	G2plt.PlotTexture(G2frame,data)
2814
2815	def OnShModel(event):
2816	Obj = event.GetEventObject()
2817	textureData['Model'] = Obj.GetValue()
2818	textureData['SH Coeff'][1] = SetSHCoef()
2819	wx.CallAfter(UpdateTexture)
2820	G2plt.PlotTexture(G2frame,data)
2821
2822	def OnSHRefine(event):
2823	Obj = event.GetEventObject()
2824	textureData['SH Coeff'][0] = Obj.GetValue()
2825
2826	def OnSHShow(event):
2827	Obj = event.GetEventObject()
2828	textureData['SHShow'] = Obj.GetValue()
2829	wx.CallAfter(UpdateTexture)
2830
2831	def OnProjSel(event):
2832	Obj = event.GetEventObject()
2833	G2frame.Projection = Obj.GetValue()
2834	G2plt.PlotTexture(G2frame,data)
2835
2836	def OnColorSel(event):
2837	Obj = event.GetEventObject()
2838	G2frame.ContourColor = Obj.GetValue()
2839	G2plt.PlotTexture(G2frame,data)
2840
2841	def OnAngRef(event):
2842	Obj = event.GetEventObject()
2843	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2844
2845	def OnAngValue(event):
2846	Obj = event.GetEventObject()
2847	try:
2848	value = float(Obj.GetValue())
2849	except ValueError:
2850	value = textureData[valIndx[Obj.GetId()]][1]
2851	Obj.SetValue('%8.2f'%(value))
2852	textureData[valIndx[Obj.GetId()]][1] = value
2853
2854	def OnODFValue(event):
2855	Obj = event.GetEventObject()
2856	try:
2857	value = float(Obj.GetValue())
2858	except ValueError:
2859	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2860	Obj.SetValue('%8.3f'%(value))
2861	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2862	G2plt.PlotTexture(G2frame,data)
2863
2864	def OnPfType(event):
2865	Obj = event.GetEventObject()
2866	textureData['PlotType'] = Obj.GetValue()
2867	wx.CallAfter(UpdateTexture)
2868	G2plt.PlotTexture(G2frame,data)
2869
2870	def OnPFValue(event):
2871	Obj = event.GetEventObject()
2872	Saxis = Obj.GetValue().split()
2873	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2874	try:
2875	hkl = [int(Saxis[i]) for i in range(3)]
2876	except (ValueError,IndexError):
2877	hkl = textureData['PFhkl']
2878	if not np.any(np.array(hkl)): #can't be all zeros!
2879	hkl = textureData['PFhkl']
2880	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2881	textureData['PFhkl'] = hkl
2882	else:
2883	try:
2884	xyz = [float(Saxis[i]) for i in range(3)]
2885	except (ValueError,IndexError):
2886	xyz = textureData['PFxyz']
2887	if not np.any(np.array(xyz)): #can't be all zeros!
2888	xyz = textureData['PFxyz']
2889	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2890	textureData['PFxyz'] = xyz
2891	G2plt.PlotTexture(G2frame,data)
2892
2893	# UpdateTexture executable starts here
2894	G2frame.dataFrame.SetStatusText('')
2895	generalData = data['General']
2896	SGData = generalData['SGData']
2897	try:
2898	textureData = generalData['SH Texture']
2899	except KeyError: #fix old files!
2900	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2901	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2902	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2903	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2904	if 'SHShow' not in textureData: #another fix
2905	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2906	try: #another fix!
2907	x = textureData['PlotType']
2908	except KeyError:
2909	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2910	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2911	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2912	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2913	G2frame.dataFrame.RefineTexture.Enable(True)
2914	shAngles = ['omega','chi','phi']
2915	if Texture.GetSizer():
2916	Texture.GetSizer().Clear(True)
2917	mainSizer = wx.BoxSizer(wx.VERTICAL)
2918	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2919	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2920	titleSizer.Add(wx.StaticText(Texture,-1,
2921	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2922	0,wx.ALIGN_CENTER_VERTICAL)
2923	mainSizer.Add(titleSizer,0)
2924	mainSizer.Add((0,5),0)
2925	shSizer = wx.FlexGridSizer(1,6,5,5)
2926	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2927	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2928	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2929	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2930	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2931	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2932	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2933	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2934	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2935	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2936	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2937	shRef.SetValue(textureData['SH Coeff'][0])
2938	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2939	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2940	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2941	shShow.SetValue(textureData['SHShow'])
2942	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2943	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2944	mainSizer.Add(shSizer,0,0)
2945	mainSizer.Add((0,5),0)
2946	PTSizer = wx.FlexGridSizer(2,4,5,5)
2947	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2948	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2949	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2950	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2951	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2952	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2953	if 'Axial' not in textureData['PlotType']:
2954	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2955	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2956	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2957	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2958	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2959	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2960	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2961	PH = textureData['PFhkl']
2962	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2963	else:
2964	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2965	PX = textureData['PFxyz']
2966	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2967	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2968	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2969	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2970	if 'Axial' not in textureData['PlotType']:
2971	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2972	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2973	choice.sort()
2974	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2975	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2976	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2977	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2978	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2979	mainSizer.Add((0,5),0)
2980	if textureData['SHShow']:
2981	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2982	mainSizer.Add((0,5),0)
2983	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2984	ODFIndx = {}
2985	ODFkeys = textureData['SH Coeff'][1].keys()
2986	ODFkeys.sort()
2987	for item in ODFkeys:
2988	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2989	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2990	ODFIndx[ODFval.GetId()] = item
2991	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2992	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2993	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2994	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2995	mainSizer.Add((0,5),0)
2996	mainSizer.Add((0,5),0)
2997	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2998	mainSizer.Add((0,5),0)
2999	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3000	angIndx = {}
3001	valIndx = {}
3002	for item in ['Sample omega','Sample chi','Sample phi']:
3003	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3004	angRef.SetValue(textureData[item][0])
3005	angIndx[angRef.GetId()] = item
3006	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3007	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3008	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3009	valIndx[angVal.GetId()] = item
3010	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3011	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3012	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3013	angSizer.Add((5,0),0)
3014	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3015	SetPhaseWindow(G2frame.dataFrame,Texture,mainSizer)
3016
3017	################################################################################
3018	##### DData routines - GUI stuff in GSASIIddataGUI.py
3019	################################################################################
3020
3021	def OnHklfAdd(event):
3022	UseList = data['Histograms']
3023	keyList = UseList.keys()
3024	TextList = []
3025	if G2frame.PatternTree.GetCount():
3026	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3027	while item:
3028	name = G2frame.PatternTree.GetItemText(item)
3029	if name not in keyList and 'HKLF' in name:
3030	TextList.append(name)
3031	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3032	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3033	try:
3034	if dlg.ShowModal() == wx.ID_OK:
3035	result = dlg.GetSelections()
3036	for i in result:
3037	histoName = TextList[i]
3038	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3039	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3040	'Extinction':['Lorentzian','None',
3041	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3042	wx.BeginBusyCursor()
3043	UpdateHKLFdata(histoName)
3044	wx.EndBusyCursor()
3045	data['Histograms'] = UseList
3046	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3047	finally:
3048	dlg.Destroy()
3049
3050	def UpdateHKLFdata(histoName):
3051	generalData = data['General']
3052	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3053	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3054	SGData = generalData['SGData']
3055	Cell = generalData['Cell'][1:7]
3056	G,g = G2lat.cell2Gmat(Cell)
3057	for ref in reflData:
3058	H = ref[:3]
3059	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3060	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3061	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3062
3063	def OnPwdrAdd(event):
3064	generalData = data['General']
3065	SGData = generalData['SGData']
3066	UseList = data['Histograms']
3067	newList = []
3068	NShkl = len(G2spc.MustrainNames(SGData))
3069	NDij = len(G2spc.HStrainNames(SGData))
3070	keyList = UseList.keys()
3071	TextList = ['All PWDR']
3072	if G2frame.PatternTree.GetCount():
3073	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3074	while item:
3075	name = G2frame.PatternTree.GetItemText(item)
3076	if name not in keyList and 'PWDR' in name:
3077	TextList.append(name)
3078	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3079	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3080	try:
3081	if dlg.ShowModal() == wx.ID_OK:
3082	result = dlg.GetSelections()
3083	for i in result: newList.append(TextList[i])
3084	if 'All PWDR' in newList:
3085	newList = TextList[1:]
3086	for histoName in newList:
3087	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3088	UseList[histoName] = {'Histogram':histoName,'Show':False,
3089	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3090	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3091	[1.,1.,1.,0.,0.,0.],6*[False,]],
3092	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3093	NShkl[0.01,],NShkl[False,]],
3094	'HStrain':[NDij[0.0,],NDij[False,]],
3095	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3096	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3097	refList[generalData['Name']] = []
3098	data['Histograms'] = UseList
3099	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3100	finally:
3101	dlg.Destroy()
3102
3103	def OnDataDelete(event):
3104	UseList = data['Histograms']
3105	keyList = ['All',]+UseList.keys()
3106	keyList.sort()
3107	DelList = []
3108	if UseList:
3109	DelList = []
3110	dlg = wx.MultiChoiceDialog(G2frame,
3111	'Which histogram to delete from this phase?', 'Delete histogram',
3112	keyList, wx.CHOICEDLG_STYLE)
3113	try:
3114	if dlg.ShowModal() == wx.ID_OK:
3115	result = dlg.GetSelections()
3116	for i in result:
3117	DelList.append(keyList[i])
3118	if 'All' in DelList:
3119	DelList = keyList[1:]
3120	for i in DelList:
3121	del UseList[i]
3122	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3123	finally:
3124	dlg.Destroy()
3125
3126	################################################################################
3127	##### Rigid bodies
3128	################################################################################
3129
3130	def FillRigidBodyGrid(refresh=True):
3131	'''Fill the Rigid Body Phase information tab page.
3132	Note that the page is a ScrolledWindow, not a Grid
3133	'''
3134	def OnThermSel(event): #needs to be seen by VecRbSizer!
3135	Obj = event.GetEventObject()
3136	RBObj = Indx[Obj.GetId()]
3137	val = Obj.GetValue()
3138	if val == 'Uiso':
3139	RBObj['ThermalMotion'][0] = 'Uiso'
3140	elif val == 'T':
3141	RBObj['ThermalMotion'][0] = 'T'
3142	elif val == 'TL':
3143	RBObj['ThermalMotion'][0] = 'TL'
3144	elif val == 'TLS':
3145	RBObj['ThermalMotion'][0] = 'TLS'
3146	wx.CallAfter(FillRigidBodyGrid,True)
3147	#need to set atom I/A here & update Uiso/Uij
3148	G2plt.PlotStructure(G2frame,data)
3149
3150	def ThermDataSizer(RBObj):
3151
3152	def OnThermval(event):
3153	Obj = event.GetEventObject()
3154	item = Indx[Obj.GetId()]
3155	try:
3156	val = float(Obj.GetValue())
3157	RBObj['ThermalMotion'][1][item] = val
3158	except ValueError:
3159	pass
3160	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3161	#need to update atom Uiso/Uij here!
3162	G2plt.PlotStructure(G2frame,data)
3163
3164	def OnTLSRef(event):
3165	Obj = event.GetEventObject()
3166	item = Indx[Obj.GetId()]
3167	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3168
3169	thermSizer = wx.FlexGridSizer(1,9,5,5)
3170	model = RBObj['ThermalMotion']
3171	if model[0] == 'Uiso':
3172	names = ['Uiso',]
3173	elif 'T' in model[0]:
3174	names = ['T11','T22','T33','T12','T13','T23']
3175	if 'L' in model[0]:
3176	names += ['L11','L22','L33','L12','L13','L23']
3177	if 'S' in model[0]:
3178	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3179	for i,name in enumerate(names):
3180	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3181	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3182	style=wx.TE_PROCESS_ENTER)
3183	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3184	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3185	Indx[thermVal.GetId()] = i
3186	thermSizer.Add(thermVal)
3187	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3188	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3189	Tcheck.SetValue(model[2][i])
3190	Indx[Tcheck.GetId()] = i
3191	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3192	return thermSizer
3193
3194	def LocationSizer(RBObj,rbType):
3195
3196	def OnOrigRef(event):
3197	RBObj['Orig'][1] = Ocheck.GetValue()
3198
3199	def OnOrienRef(event):
3200	RBObj['Orient'][1] = Qcheck.GetValue()
3201
3202	def OnOrigX(event):
3203	Obj = event.GetEventObject()
3204	item = Indx[Obj.GetId()]
3205	try:
3206	val = float(Obj.GetValue())
3207	RBObj['Orig'][0][item] = val
3208	Obj.SetValue('%8.5f'%(val))
3209	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3210	for i,id in enumerate(RBObj['Ids']):
3211	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3212	data['Drawing']['Atoms'] = []
3213	UpdateDrawAtoms(atomStyle)
3214	G2plt.PlotStructure(G2frame,data)
3215	except ValueError:
3216	pass
3217
3218	def OnOrien(event):
3219	Obj = event.GetEventObject()
3220	item = Indx[Obj.GetId()]
3221	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3222	V = np.inner(Bmat,V)
3223	try:
3224	val = float(Obj.GetValue())
3225	if item:
3226	V[item-1] = val
3227	else:
3228	A = val
3229	Obj.SetValue('%8.5f'%(val))
3230	V = np.inner(Amat,V)
3231	Q = G2mth.AVdeg2Q(A,V)
3232	if not any(Q):
3233	raise ValueError
3234	RBObj['Orient'][0] = Q
3235	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3236	for i,id in enumerate(RBObj['Ids']):
3237	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3238	data['Drawing']['Atoms'] = []
3239	UpdateDrawAtoms(atomStyle)
3240	G2plt.PlotStructure(G2frame,data)
3241	except ValueError:
3242	pass
3243
3244	topSizer = wx.FlexGridSizer(2,6,5,5)
3245	Orig = RBObj['Orig'][0]
3246	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3247	Orien = [Orien,]
3248	Orien.extend(OrienV/nl.norm(OrienV))
3249	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3250	for ix,x in enumerate(Orig):
3251	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3252	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3253	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3254	Indx[origX.GetId()] = ix
3255	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3256	topSizer.Add((5,0),)
3257	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3258	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3259	Ocheck.SetValue(RBObj['Orig'][1])
3260	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3261	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3262	for ix,x in enumerate(Orien):
3263	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3264	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3265	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3266	Indx[orien.GetId()] = ix
3267	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3268	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3269	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3270	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3271	Qcheck.SetValue(RBObj['Orient'][1])
3272	topSizer.Add(Qcheck)
3273	return topSizer
3274
3275	def ResrbSizer(RBObj):
3276	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3277
3278	def OnTorsionRef(event):
3279	Obj = event.GetEventObject()
3280	item = Indx[Obj.GetId()]
3281	RBObj['Torsions'][item][1] = Obj.GetValue()
3282
3283	def OnTorsion(event):
3284	Obj = event.GetEventObject()
3285	item = Indx[Obj.GetId()]
3286	try:
3287	val = float(Obj.GetValue())
3288	RBObj['Torsions'][item][0] = val
3289	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3290	for i,id in enumerate(RBObj['Ids']):
3291	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3292	except ValueError:
3293	pass
3294	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3295	data['Drawing']['Atoms'] = []
3296	UpdateDrawAtoms(atomStyle)
3297	drawAtoms.ClearSelection()
3298	G2plt.PlotStructure(G2frame,data)
3299
3300	def OnDelResRB(event):
3301	Obj = event.GetEventObject()
3302	RBId = Indx[Obj.GetId()]
3303	RBData['Residue'][RBId]['useCount'] -= 1
3304	RBObjs = data['RBModels']['Residue']
3305	for rbObj in RBObjs:
3306	if RBId == rbObj['RBId']:
3307	data['RBModels']['Residue'].remove(rbObj)
3308	G2plt.PlotStructure(G2frame,data)
3309	wx.CallAfter(FillRigidBodyGrid,True)
3310
3311	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3312	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3313	topLine = wx.BoxSizer(wx.HORIZONTAL)
3314	topLine.Add(wx.StaticText(RigidBodies,-1,
3315	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3316	rbId = RBObj['RBId']
3317	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3318	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3319	Indx[delRB.GetId()] = rbId
3320	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3321	resrbSizer.Add(topLine)
3322	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3323	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3324	torSizer = wx.FlexGridSizer(1,6,5,5)
3325	for itors,tors in enumerate(RBObj['Torsions']):
3326	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3327	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3328	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3329	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3330	Indx[torsTxt.GetId()] = itors
3331	torSizer.Add(torsTxt)
3332	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3333	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3334	torCheck.SetValue(tors[1])
3335	Indx[torCheck.GetId()] = itors
3336	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3337	resrbSizer.Add(torSizer)
3338	tchoice = ['None','Uiso','T','TL','TLS']
3339	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3340	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3341	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3342	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3343	Indx[thermSel.GetId()] = RBObj
3344	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3345	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3346	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3347	resrbSizer.Add(thermSizer)
3348	if RBObj['ThermalMotion'][0] != 'None':
3349	resrbSizer.Add(ThermDataSizer(RBObj))
3350	return resrbSizer
3351
3352	def VecrbSizer(RBObj):
3353	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3354
3355	def OnDelVecRB(event):
3356	Obj = event.GetEventObject()
3357	RBId = Indx[Obj.GetId()]
3358	RBData['Vector'][RBId]['useCount'] -= 1
3359	RBObjs = data['RBModels']['Vector']
3360	for rbObj in RBObjs:
3361	if RBId == rbObj['RBId']:
3362	data['RBModels']['Vector'].remove(rbObj)
3363	G2plt.PlotStructure(G2frame,data)
3364	wx.CallAfter(FillRigidBodyGrid,True)
3365
3366	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3367	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3368	topLine = wx.BoxSizer(wx.HORIZONTAL)
3369	topLine.Add(wx.StaticText(RigidBodies,-1,
3370	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3371	rbId = RBObj['RBId']
3372	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3373	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3374	Indx[delRB.GetId()] = rbId
3375	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3376	vecrbSizer.Add(topLine)
3377	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3378	tchoice = ['None','Uiso','T','TL','TLS']
3379	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3380	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3381	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3382	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3383	Indx[thermSel.GetId()] = RBObj
3384	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3385	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3386	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3387	vecrbSizer.Add(thermSizer)
3388	if RBObj['ThermalMotion'][0] != 'None':
3389	vecrbSizer.Add(ThermDataSizer(RBObj))
3390	return vecrbSizer
3391
3392	# FillRigidBodyGrid executable code starts here
3393	if refresh:
3394	RigidBodies.DestroyChildren()
3395	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3396	general = data['General']
3397	cx = general['AtomPtrs'][0]
3398	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3399	RBData = G2frame.PatternTree.GetItemPyData(
3400	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3401	Indx = {}
3402	atomStyle = 'balls & sticks'
3403	if 'macro' in general['Type']:
3404	atomStyle = 'sticks'
3405	G2frame.dataFrame.SetStatusText('')
3406	mainSizer = wx.BoxSizer(wx.VERTICAL)
3407	if not data['RBModels']:
3408	mainSizer.Add((5,5),0)
3409	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3410	mainSizer.Add((5,5),0)
3411	if 'Residue' in data['RBModels']:
3412	mainSizer.Add((5,5),0)
3413	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3414	mainSizer.Add((5,5),0)
3415	for RBObj in data['RBModels']['Residue']:
3416	mainSizer.Add(ResrbSizer(RBObj))
3417	if 'Vector' in data['RBModels']:
3418	mainSizer.Add((5,5),0)
3419	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3420	mainSizer.Add((5,5),0)
3421	for RBObj in data['RBModels']['Vector']:
3422	mainSizer.Add(VecrbSizer(RBObj))
3423
3424	SetPhaseWindow(G2frame.dataFrame,RigidBodies,mainSizer)
3425
3426	def OnRBCopyParms(event):
3427	RBObjs = []
3428	for rbType in ['Vector','Residue']:
3429	RBObjs += data['RBModels'].get(rbType,[])
3430	if not len(RBObjs):
3431	print '** ERROR - no rigid bodies defined **'
3432	return
3433	if len(RBObjs) == 1:
3434	print '** INFO - only one rigid body defined; nothing to copy to **'
3435	return
3436	Source = []
3437	sourceRB = {}
3438	for RBObj in RBObjs:
3439	Source.append(RBObj['RBname'])
3440	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3441	if dlg.ShowModal() == wx.ID_OK:
3442	sel = dlg.GetSelection()
3443	name = Source[sel]
3444	for item in ['Orig','Orient','ThermalMotion']:
3445	sourceRB.update({item:RBObjs[sel][item],})
3446	dlg.Destroy()
3447	if not sourceRB:
3448	return
3449	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3450	if dlg.ShowModal() == wx.ID_OK:
3451	sel = dlg.GetSelections()
3452	for x in sel:
3453	RBObjs[x].update(copy.copy(sourceRB))
3454	G2plt.PlotStructure(G2frame,data)
3455	wx.CallAfter(FillRigidBodyGrid(True))
3456
3457	def OnRBAssign(event):
3458
3459	G2frame.dataFrame.SetStatusText('')
3460	RBData = G2frame.PatternTree.GetItemPyData(
3461	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3462	rbNames = {}
3463	for rbVec in RBData['Vector']:
3464	if rbVec != 'AtInfo':
3465	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3466	for rbRes in RBData['Residue']:
3467	if rbRes != 'AtInfo':
3468	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3469	if not rbNames:
3470	print '** ERROR - no rigid bodies defined **'
3471	return
3472	general = data['General']
3473	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3474	cx,ct = general['AtomPtrs'][:2]
3475	atomData = data['Atoms']
3476	Indx = {}
3477	atInd = [-1,-1,-1]
3478	data['testRBObj'] = {}
3479
3480	def Draw():
3481
3482	def OnOk(event):
3483	rbType = data['testRBObj']['rbType']
3484	RBObjs = data['RBModels'].get(rbType,[])
3485	rbObj = data['testRBObj']['rbObj']
3486	rbId = rbObj['RBId']
3487	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3488	Ids = []
3489	dmax = 0.0
3490	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3491	for xyz in newXYZ:
3492	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3493	dmax = max(dmax,np.min(dist))
3494	id = np.argmin(dist)
3495	Ids.append(atomData[id][-1])
3496	atomData[id][cx:cx+3] = xyz
3497	if dmax > 0.5:
3498	print '** WARNING - some atoms not found or misidentified **'
3499	print '** check torsion angles & try again **'
3500	OkBtn.SetLabel('Not Ready')
3501	OkBtn.Enable(False)
3502	return
3503	rbObj['Ids'] = Ids
3504	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3505	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3506	RBObjs.append(rbObj)
3507	data['RBModels'][rbType] = RBObjs
3508	RBData[rbType][rbId]['useCount'] += 1
3509	del data['testRBObj']
3510	G2plt.PlotStructure(G2frame,data)
3511	FillRigidBodyGrid(True)
3512
3513	def OnCancel(event):
3514	del data['testRBObj']
3515	FillRigidBodyGrid(True)
3516
3517	def OnRBSel(event):
3518	selection = rbSel.GetValue()
3519	rbType,rbId = rbNames[selection]
3520	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3521	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3522	data['testRBObj']['rbType'] = rbType
3523	data['testRBObj']['rbData'] = RBData
3524	data['testRBObj']['Sizers'] = {}
3525	rbRef = RBData[rbType][rbId]['rbRef']
3526	data['testRBObj']['rbRef'] = rbRef
3527	refType = []
3528	refName = []
3529	for ref in rbRef[:3]:
3530	reftype = data['testRBObj']['rbAtTypes'][ref]
3531	refType.append(reftype)
3532	refName.append(reftype+' '+str(rbRef[0]))
3533	atNames,AtNames = fillAtNames(refType,atomData,ct)
3534	data['testRBObj']['atNames'] = atNames
3535	data['testRBObj']['AtNames'] = AtNames
3536	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3537	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3538	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3539	data['testRBObj']['torAtms'] = []
3540	for item in RBData[rbType][rbId].get('rbSeq',[]):
3541	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3542	data['testRBObj']['torAtms'].append([-1,-1,-1])
3543	Draw()
3544
3545	def fillAtNames(refType,atomData,ct):
3546	atNames = [{},{},{}]
3547	AtNames = {}
3548	for iatm,atom in enumerate(atomData):
3549	AtNames[atom[ct-1]] = iatm
3550	for i,reftype in enumerate(refType):
3551	if atom[ct] == reftype:
3552	atNames[i][atom[ct-1]] = iatm
3553	return atNames,AtNames
3554
3555	def OnAtOrigPick(event):
3556	Obj = event.GetEventObject()
3557	item = Indx[Obj.GetId()]
3558	atName = Obj.GetValue()
3559	rbType = data['testRBObj']['rbType']
3560	atInd[0] = atNames[item][atName]
3561	if 'Vector' in rbType:
3562	rbObj = data['testRBObj']['rbObj']
3563	rbId = rbObj['RBId']
3564	rbRef = data['testRBObj']['rbRef']
3565	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3566	nref = atNames[item][atName]
3567	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3568	Nxyz = np.array(atomData[nref][cx:cx+3])
3569	Orig = Nxyz-Oxyz
3570	data['testRBObj']['rbObj']['Orig'][0] = Orig
3571	else:
3572	Orig = atomData[atNames[item][atName]][cx:cx+3]
3573	data['testRBObj']['rbObj']['Orig'][0] = Orig
3574	for x,item in zip(Orig,Xsizers):
3575	item.SetLabel('%10.5f'%(x))
3576	G2plt.PlotStructure(G2frame,data)
3577
3578	def OnAtQPick(event):
3579	Obj = event.GetEventObject()
3580	item = Indx[Obj.GetId()]
3581	atName = Obj.GetValue()
3582	atInd[item] = atNames[item][atName]
3583	if any([x<0 for x in atInd]):
3584	return
3585	OkBtn.SetLabel('OK')
3586	OkBtn.Enable(True)
3587	rbType = data['testRBObj']['rbType']
3588	rbObj = data['testRBObj']['rbObj']
3589	rbId = rbObj['RBId']
3590	rbRef = data['testRBObj']['rbRef']
3591	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3592	rbOrig = rbXYZ[rbRef[0]]
3593	VAR = rbXYZ[rbRef[1]]-rbOrig
3594	VBR = rbXYZ[rbRef[2]]-rbOrig
3595	if rbType == 'Vector':
3596	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3597	else:
3598	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3599	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3600	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3601	VCC = np.cross(VAR,VAC)
3602	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3603	VAR = G2mth.prodQVQ(QuatA,VAR)
3604	VBR = G2mth.prodQVQ(QuatA,VBR)
3605	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3606	QuatC = G2mth.prodQQ(QuatB,QuatA)
3607	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3608	for x,item in zip(QuatC,Osizers):
3609	item.SetLabel('%10.4f'%(x))
3610	if rbType == 'Vector':
3611	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3612	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3613	Orig = Nxyz-Oxyz
3614	data['testRBObj']['rbObj']['Orig'][0] = Orig
3615	for x,item in zip(Orig,Xsizers):
3616	item.SetLabel('%10.5f'%(x))
3617	G2plt.PlotStructure(G2frame,data)
3618
3619	def OnTorAngle(event):
3620	OkBtn.SetLabel('OK')
3621	OkBtn.Enable(True)
3622	Obj = event.GetEventObject()
3623	[tor,torSlide] = Indx[Obj.GetId()]
3624	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3625	try:
3626	value = float(Obj.GetValue())
3627	except ValueError:
3628	value = Tors[0]
3629	Tors[0] = value
3630	Obj.SetValue('%8.3f'%(value))
3631	torSlide.SetValue(int(value*10))
3632	G2plt.PlotStructure(G2frame,data)
3633
3634	def OnTorSlide(event):
3635	OkBtn.SetLabel('OK')
3636	OkBtn.Enable(True)
3637	Obj = event.GetEventObject()
3638	tor,ang = Indx[Obj.GetId()]
3639	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3640	val = float(Obj.GetValue())/10.
3641	Tors[0] = val
3642	ang.SetValue('%8.3f'%(val))
3643	G2plt.PlotStructure(G2frame,data)
3644
3645	if len(data['testRBObj']):
3646	G2plt.PlotStructure(G2frame,data)
3647
3648	RigidBodies.DestroyChildren()
3649	mainSizer = wx.BoxSizer(wx.VERTICAL)
3650	mainSizer.Add((5,5),0)
3651	if data['testRBObj']:
3652	Xsizers = []
3653	Osizers = []
3654	rbObj = data['testRBObj']['rbObj']
3655	rbName = rbObj['RBname']
3656	rbId = rbObj['RBId']
3657	Orig = rbObj['Orig'][0]
3658	Orien = rbObj['Orient'][0]
3659	rbRef = data['testRBObj']['rbRef']
3660	Torsions = rbObj['Torsions']
3661	refName = []
3662	for ref in rbRef:
3663	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3664	atNames = data['testRBObj']['atNames']
3665	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3666	0,wx.ALIGN_CENTER_VERTICAL)
3667	mainSizer.Add((5,5),0)
3668	OriSizer = wx.FlexGridSizer(1,5,5,5)
3669	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3670	for ix,x in enumerate(Orig):
3671	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3672	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3673	Xsizers.append(origX)
3674	OriSizer.Add((5,0),)
3675	if len(atomData):
3676	choice = atNames[0].keys()
3677	choice.sort()
3678	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3679	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3680	for ix,x in enumerate(Orien):
3681	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3682	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3683	Osizers.append(orien)
3684	data['testRBObj']['Sizers']['Osizers'] = Osizers
3685	mainSizer.Add(OriSizer)
3686	mainSizer.Add((5,5),0)
3687	RefSizer = wx.FlexGridSizer(1,7,5,5)
3688	if len(atomData):
3689	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3690	for i in [0,1,2]:
3691	choice = ['',]+atNames[i].keys()
3692	choice.sort()
3693	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3694	atPick = wx.ComboBox(RigidBodies,-1,value='',
3695	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3696	if i:
3697	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3698	else:
3699	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3700	Indx[atPick.GetId()] = i
3701	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3702	mainSizer.Add(RefSizer)
3703	mainSizer.Add((5,5),0)
3704	if Torsions:
3705	AtNames = data['testRBObj']['AtNames']
3706	rbAtTypes = data['testRBObj']['rbAtTypes']
3707	rbSeq = RBData['Residue'][rbId]['rbSeq']
3708	TorSizer = wx.FlexGridSizer(1,4)
3709	TorSizer.AddGrowableCol(1,1)
3710	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3711	torName = ''
3712	for item in [seq[0],seq[1],seq[3][0]]:
3713	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3714	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3715	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3716	torSlide.SetRange(0,3600)
3717	torSlide.SetValue(int(torsion[0]*10.))
3718	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3719	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3720	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3721	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3722	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3723	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3724	Indx[torSlide.GetId()] = [t,ang]
3725	Indx[ang.GetId()] = [t,torSlide]
3726	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3727	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3728	else:
3729	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3730	else:
3731	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3732	mainSizer.Add((5,5),0)
3733	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3734	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3735	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3736	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3737	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3738	topSizer.Add((5,5),0)
3739	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3740	mainSizer.Add(topSizer)
3741
3742	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3743	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3744	OkBtn.Enable(False)
3745	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3746	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3747	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3748	btnSizer.Add((20,20),1)
3749	btnSizer.Add(OkBtn)
3750	btnSizer.Add(CancelBtn)
3751	btnSizer.Add((20,20),1)
3752	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3753	SetPhaseWindow(G2frame.dataFrame,RigidBodies,mainSizer)
3754	Draw()
3755
3756	def OnAutoFindResRB(event):
3757	RBData = G2frame.PatternTree.GetItemPyData(
3758	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3759	rbKeys = RBData['Residue'].keys()
3760	rbKeys.remove('AtInfo')
3761	if not len(rbKeys):
3762	print '** ERROR - no residue rigid bodies are defined **'
3763	return
3764	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3765	RBIds = dict(zip(RBNames,rbKeys))
3766	general = data['General']
3767	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3768	Atoms = data['Atoms']
3769	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3770	if 'macro' not in general['Type']:
3771	print '** ERROR - this phase is not a macromolecule **'
3772	return
3773	if not len(Atoms):
3774	print '** ERROR - this phase has no atoms **'
3775	return
3776	RBObjs = []
3777	cx,ct = general['AtomPtrs'][:2]
3778	iatm = 0
3779	wx.BeginBusyCursor()
3780	try:
3781	while iatm < len(Atoms):
3782	atom = Atoms[iatm]
3783	res = atom[1].strip()
3784	numChain = ' %s %s'%(atom[0],atom[2])
3785	if res not in RBIds or atom[ct-1] == 'OXT':
3786	iatm += 1
3787	continue #skip for OXT, water molecules, etc.
3788	rbRes = RBData['Residue'][RBIds[res]]
3789	rbRef = rbRes['rbRef']
3790	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3791	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3792	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3793	rbAtoms = []
3794	rbIds = []
3795	for iratm in range(len(rbRes['atNames'])):
3796	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3797	rbIds.append(Atoms[iatm][20])
3798	iatm += 1 #puts this at beginning of next residue?
3799	Orig = rbAtoms[rbRef[0]]
3800	rbObj['RBId'] = RBIds[res]
3801	rbObj['Ids'] = rbIds
3802	rbObj['Orig'] = [Orig,False]
3803	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3804	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3805	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3806	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3807	VCC = np.cross(VAR,VAC)
3808	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3809	VAR = G2mth.prodQVQ(QuatA,VAR)
3810	VBR = G2mth.prodQVQ(QuatA,VBR)
3811	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3812	QuatC = G2mth.prodQQ(QuatB,QuatA)
3813	rbObj['Orient'] = [QuatC,' ']
3814	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3815	SXYZ = []
3816	TXYZ = []
3817	rbObj['Torsions'] = []
3818	for i,xyz in enumerate(rbRes['rbXYZ']):
3819	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3820	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3821	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3822	VBR = SXYZ[Oatm]-SXYZ[Patm]
3823	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3824	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3825	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3826	ang = 180.*D/np.pi
3827	rbObj['Torsions'].append([ang,False])
3828	for ride in Riders:
3829	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3830	rbRes['useCount'] += 1
3831	RBObjs.append(rbObj)
3832	data['RBModels']['Residue'] = RBObjs
3833	for RBObj in RBObjs:
3834	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3835	for i,id in enumerate(RBObj['Ids']):
3836	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3837	finally:
3838	wx.EndBusyCursor()
3839	wx.CallAfter(FillRigidBodyGrid,True)
3840
3841	def OnRBRemoveAll(event):
3842	data['RBModels']['Residue'] = []
3843	data['RBModels']['Vector'] = []
3844	RBData = G2frame.PatternTree.GetItemPyData(
3845	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3846	for RBType in ['Vector','Residue']:
3847	for rbId in RBData[RBType]:
3848	RBData[RBType][rbId]['useCount'] = 0
3849	FillRigidBodyGrid(True)
3850
3851	def OnGlobalResRBTherm(event):
3852	RBObjs = data['RBModels']['Residue']
3853	names = ['None','Uiso','T','TL','TLS']
3854	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue thermal motion model',names)
3855	if dlg.ShowModal() == wx.ID_OK:
3856	sel = dlg.GetSelection()
3857	parm = names[sel]
3858	for rbObj in RBObjs:
3859	rbObj['ThermalMotion'][0] = parm
3860	dlg.Destroy()
3861	FillRigidBodyGrid(True)
3862
3863	def OnGlobalResRBRef(event):
3864	RBObjs = data['RBModels']['Residue']
3865	names = ['Origin','Orient. angle','Full Orient.']
3866	nTor = 0
3867	for rbObj in RBObjs:
3868	nTor = max(nTor,len(rbObj['Torsions']))
3869	names += ['Torsion '+str(i) for i in range(nTor)]
3870	if np.any([rbObj['ThermalMotion'][0] == 'Uiso' for rbObj in RBObjs]):
3871	names += ['Uiso',]
3872	if np.any([rbObj['ThermalMotion'][0] == 'TLS' for rbObj in RBObjs]):
3873	names += ['Tii','Tij','Lii','Lij','Sij']
3874	elif np.any([rbObj['ThermalMotion'][0] == 'TL' for rbObj in RBObjs]):
3875	names += ['Tii','Tij','Lii','Lij']
3876	elif np.any([rbObj['ThermalMotion'][0] == 'T' for rbObj in RBObjs]):
3877	names += ['Tii','Tij']
3878
3879	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3880	if dlg.ShowModal() == wx.ID_OK:
3881	sel = dlg.GetSelections()
3882	parms = []
3883	for x in sel:
3884	parms.append(names[x])
3885	wx.BeginBusyCursor()
3886	try:
3887	for rbObj in RBObjs:
3888	if 'Origin' in parms:
3889	rbObj['Orig'][1] = True
3890	else:
3891	rbObj['Orig'][1] = False
3892	if 'Full Orient.' in parms:
3893	rbObj['Orient'][1] = 'AV'
3894	elif 'Orient. angle' in parms:
3895	rbObj['Orient'][1] = 'A'
3896	else:
3897	rbObj['Orient'][1] = ' '
3898	for i in range(len(rbObj['Torsions'])):
3899	if 'Torsion '+str(i) in parms:
3900	rbObj['Torsions'][i][1] = True
3901	else:
3902	rbObj['Torsions'][i][1] = False
3903	if rbObj['ThermalMotion'][0] == 'Uiso':
3904	if 'Uiso' in parms:
3905	rbObj['ThermalMotion'][2][0] = True
3906	else:
3907	rbObj['ThermalMotion'][2][0] = False
3908	elif 'T' in rbObj['ThermalMotion'][0]:
3909	if 'Tii' in parms:
3910	rbObj['ThermalMotion'][2][0:2] = [True,True,True]
3911	else:
3912	rbObj['ThermalMotion'][2][0:2] = [False,False,False]
3913	if 'Tij' in parms:
3914	rbObj['ThermalMotion'][2][3:6] = [True,True,True]
3915	else:
3916	rbObj['ThermalMotion'][2][3:6] = [False,False,False]
3917	elif 'L' in rbObj['ThermalMotion'][0]:
3918	if 'Lii' in parms:
3919	rbObj['ThermalMotion'][2][6:9] = [True,True,True]
3920	else:
3921	rbObj['ThermalMotion'][2][6:9] = [False,False,False]
3922	if 'Lij' in parms:
3923	rbObj['ThermalMotion'][2][9:12] = [True,True,True]
3924	else:
3925	rbObj['ThermalMotion'][2][9:12] = [False,False,False]
3926	elif 'S' in rbObj['ThermalMotion'][0]:
3927	if 'Sij' in parms:
3928	rbObj['ThermalMotion'][2][12:20] = [True,True,True,True,True,True,True,True]
3929	else:
3930	rbObj['ThermalMotion'][2][12:20] = [False,False,False,False,False,False,False,False]
3931	finally:
3932	wx.EndBusyCursor()
3933	FillRigidBodyGrid()
3934
3935	################################################################################
3936	##### MC/SA routines
3937	################################################################################
3938
3939	def UpdateMCSA(refresh=True):
3940	Indx = {}
3941
3942	def OnPosRef(event):
3943	Obj = event.GetEventObject()
3944	model,item,ix = Indx[Obj.GetId()]
3945	model[item][1][ix] = Obj.GetValue()
3946
3947	def OnPosVal(event):
3948	Obj = event.GetEventObject()
3949	model,item,ix = Indx[Obj.GetId()]
3950	try:
3951	model[item][0][ix] = float(Obj.GetValue())
3952	except ValueError:
3953	pass
3954	Obj.SetValue("%.4f"%(model[item][0][ix]))
3955	G2plt.PlotStructure(G2frame,data)
3956
3957	def OnPosRange(event):
3958	Obj = event.GetEventObject()
3959	model,item,ix = Indx[Obj.GetId()]
3960	Range = Obj.GetValue().split()
3961	try:
3962	rmin,rmax = [float(Range[i]) for i in range(2)]
3963	if rmin >= rmax:
3964	raise ValueError
3965	except (ValueError,IndexError):
3966	rmin,rmax = model[item][2][ix]
3967	model[item][2][ix] = [rmin,rmax]
3968	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
3969
3970	def atomSizer(model):
3971
3972	atomsizer = wx.FlexGridSizer(1,7,5,5)
3973	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
3974	for ix,item in enumerate(['x','y','z']):
3975	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
3976	posRef.SetValue(model['Pos'][1][ix])
3977	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
3978	Indx[posRef.GetId()] = [model,'Pos',ix]
3979	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
3980	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
3981	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
3982	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
3983	Indx[posVal.GetId()] = [model,'Pos',ix]
3984	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
3985	atomsizer.Add((5,5),0)
3986	for ix,item in enumerate(['x','y','z']):
3987	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
3988	rmin,rmax = model['Pos'][2][ix]
3989	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
3990	Indx[posRange.GetId()] = [model,'Pos',ix]
3991	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
3992	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
3993	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
3994	return atomsizer
3995
3996	def rbSizer(model):
3997
3998	def OnOrVar(event):
3999	Obj = event.GetEventObject()
4000	model = Indx[Obj.GetId()]
4001	model['Ovar'] = Obj.GetValue()
4002
4003	def OnOriVal(event):
4004	Obj = event.GetEventObject()
4005	model,ix = Indx[Obj.GetId()]
4006	A,V = G2mth.Q2AVdeg(model['Ori'][0])
4007	if ix:
4008	Anew = A
4009	Vec = Obj.GetValue().split()
4010	try:
4011	Vnew = [float(Vec[i]) for i in range(3)]
4012	except ValueError:
4013	Vnew = V
4014	else:
4015	Vnew = V
4016	try:
4017	Anew = float(Obj.GetValue())
4018	except ValueError:
4019	Anew = A
4020	model['Ori'][0] = G2mth.AVdeg2Q(Anew,Vnew)
4021	G2plt.PlotStructure(G2frame,data)
4022	UpdateMCSA()
4023
4024	def OnMolCent(event):
4025	Obj = event.GetEventObject()
4026	model = Indx[Obj.GetId()]
4027	model['MolCent'][1] = Obj.GetValue()
4028	if model['MolCent'][1]:
4029	G2mth.SetMolCent(model,RBData)
4030	G2plt.PlotStructure(G2frame,data)
4031
4032	rbsizer = wx.BoxSizer(wx.VERTICAL)
4033	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4034	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4035	for ix,item in enumerate(['x','y','z']):
4036	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4037	posRef.SetValue(model['Pos'][1][ix])
4038	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4039	Indx[posRef.GetId()] = [model,'Pos',ix]
4040	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4041	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4042	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4043	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4044	Indx[posVal.GetId()] = [model,'Pos',ix]
4045	rbsizer1.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4046	molcent = wx.CheckBox(MCSA,-1,label=' Use mol. center? ')
4047	molcent.SetValue(model['MolCent'][1])
4048	molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
4049	Indx[molcent.GetId()] = model
4050	rbsizer1.Add(molcent,0,wx.ALIGN_CENTER_VERTICAL)
4051	for ix,item in enumerate(['x','y','z']):
4052	rbsizer1.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4053	rmin,rmax = model['Pos'][2][ix]
4054	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4055	Indx[posRange.GetId()] = [model,'Pos',ix]
4056	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4057	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4058	rbsizer1.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4059
4060	rbsizer2 = wx.FlexGridSizer(1,6,5,5)
4061	Orien,OrienV = G2mth.Q2AVdeg(model['Ori'][0])
4062	Ori = [Orien,]+list(OrienV)
4063	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4064	angVal = wx.TextCtrl(MCSA,-1,'%.5f'%(Ori[0]),style=wx.TE_PROCESS_ENTER)
4065	angVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4066	angVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4067	Indx[angVal.GetId()] = [model,0]
4068	rbsizer2.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
4069	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4070	vecVal = wx.TextCtrl(MCSA,-1,'%.3f %.3f %.3f'%(Ori[1],Ori[2],Ori[3]),style=wx.TE_PROCESS_ENTER)
4071	vecVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4072	vecVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4073	Indx[vecVal.GetId()] = [model,1]
4074	rbsizer2.Add(vecVal,0,wx.ALIGN_CENTER_VERTICAL)
4075	rbsizer2.Add(wx.StaticText(MCSA,-1,' Vary? '),0,wx.ALIGN_CENTER_VERTICAL)
4076	choice = [' ','A','AV']
4077	orvar = wx.ComboBox(MCSA,-1,value=model['Ovar'],choices=choice,
4078	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
4079	orvar.Bind(wx.EVT_COMBOBOX, OnOrVar)
4080	Indx[orvar.GetId()] = model
4081	rbsizer2.Add(orvar,0,wx.ALIGN_CENTER_VERTICAL)
4082	rbsizer2.Add(wx.StaticText(MCSA,-1,' Range: Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4083	Rge = model['Ori'][2]
4084	angRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(Rge[0][0],Rge[0][1]),style=wx.TE_PROCESS_ENTER)
4085	Indx[angRange.GetId()] = [model,'Ori',0]
4086	angRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4087	angRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4088	rbsizer2.Add(angRange,0,wx.ALIGN_CENTER_VERTICAL)
4089	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4090	for io,item in enumerate(['Oi','Oj','Ok']):
4091	rmin,rmax = Rge[io+1]
4092	vecRange = wx.TextCtrl(<