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source: trunk/GSASIIphsGUI.py @ 949

Last change on this file since 949 was 949, checked in by vondreele, 10 years ago
changes to MC/SA stuff
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-06-12 20:08:54 +0000 (Wed, 12 Jun 2013) $
5	# $Author: vondreele $
6	# $Revision: 949 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 949 2013-06-12 20:08:54Z 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: 949 $")
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
64	def UpdatePhaseData(G2frame,Item,data,oldPage):
65	'''Create the data display window contents when a phase is clicked on
66	in the man (data tree) window.
67	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
68	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
69	when a tree item is selected.
70
71	:param wx.frame G2frame: the main GSAS-II frame object
72
73	:param wx.TreeItemId Item: the tree item that was selected
74
75	:param dict data: all the information on the phase in a dictionary
76
77	:param int oldPage: This sets a tab to select when moving
78	from one phase to another, in which case the same tab is selected
79	to display first. This is set only when the previous data tree
80	selection is a phase, if not the value is None. The default action
81	is to bring up the General tab.
82
83	'''
84
85	#patch
86	if 'RBModels' not in data:
87	data['RBModels'] = {}
88	if 'MCSA' not in data:
89	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[0.,3.],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
90	#end patch
91
92	global rbAtmDict
93	rbAtmDict = {}
94	if G2frame.dataDisplay:
95	G2frame.dataDisplay.Destroy()
96	PhaseName = G2frame.PatternTree.GetItemText(Item)
97	G2gd.SetDataMenuBar(G2frame)
98	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
99	G2frame.dataFrame.CreateStatusBar()
100	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
101	G2frame.dataDisplay.gridList = [] # list of all grids in notebook
102
103	def SetupGeneral():
104	generalData = data['General']
105	atomData = data['Atoms']
106	generalData['AtomTypes'] = []
107	generalData['Isotopes'] = {}
108	# various patches
109	if 'Isotope' not in generalData:
110	generalData['Isotope'] = {}
111	if 'Data plot type' not in generalData:
112	generalData['Data plot type'] = 'Mustrain'
113	if 'POhkl' not in generalData:
114	generalData['POhkl'] = [0,0,1]
115	if 'Map' not in generalData:
116	generalData['Map'] = mapDefault
117	if 'Flip' not in generalData:
118	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
119	'k-factor':0.1,'k-Max':20.}
120	if 'doPawley' not in generalData:
121	generalData['doPawley'] = False
122	if 'Pawley dmin' not in generalData:
123	generalData['Pawley dmin'] = 1.0
124	if 'Pawley neg wt' not in generalData:
125	generalData['Pawley neg wt'] = 0.0
126	if 'Algolrithm' in generalData.get('MCSA controls',{}) or \
127	'MCSA controls' not in generalData:
128	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.,0.001,50,1.e-6],
129	'dmin':2.0,'Algorithm':'fast','Jump coeff':[0.95,0.5],'nRuns':50,'boltzmann':1.0,
130	'fast parms':[1.0,1.0,1.0],'log slope':0.9}
131	# end of patches
132	generalData['NoAtoms'] = {}
133	generalData['BondRadii'] = []
134	generalData['AngleRadii'] = []
135	generalData['vdWRadii'] = []
136	generalData['AtomMass'] = []
137	generalData['Color'] = []
138	generalData['Mydir'] = G2frame.dirname
139	cx,ct,cs,cia = [3,1,7,9]
140	if generalData['Type'] =='macromolecular':
141	cx,ct,cs,cia = [6,4,10,12]
142	generalData['AtomPtrs'] = [cx,ct,cs,cia]
143	for atom in atomData:
144	atom[ct] = atom[ct].lower().capitalize() #force to standard form
145	if generalData['AtomTypes'].count(atom[ct]):
146	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
147	elif atom[ct] != 'UNK':
148	Info = G2elem.GetAtomInfo(atom[ct])
149	generalData['AtomTypes'].append(atom[ct])
150	generalData['Z'] = Info['Z']
151	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
152	generalData['BondRadii'].append(Info['Drad'])
153	generalData['AngleRadii'].append(Info['Arad'])
154	generalData['vdWRadii'].append(Info['Vdrad'])
155	if atom[ct] in generalData['Isotope']:
156	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
157	else:
158	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
159	generalData['AtomMass'].append(Info['Mass'])
160	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
161	generalData['Color'].append(Info['Color'])
162	F000X = 0.
163	F000N = 0.
164	for i,elem in enumerate(generalData['AtomTypes']):
165	F000X += generalData['NoAtoms'][elem]*generalData['Z']
166	isotope = generalData['Isotope'][elem]
167	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
168	generalData['F000X'] = F000X
169	generalData['F000N'] = F000N
170
171
172	################################################################################
173	##### General phase routines
174	################################################################################
175
176	def UpdateGeneral():
177	'''Draw the controls for the General phase data subpage
178	'''
179
180	""" This is the default dictionary structure for phase data
181	(taken from GSASII.py)
182	'General':{
183	'Name':PhaseName
184	'Type':'nuclear'
185	'SGData':SGData
186	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
187	'AtomPtrs':[]
188	'Histogram list':['',]
189	'Pawley dmin':1.0,
190	'Pawley neg wt':0.0}
191	'Atoms':[]
192	'Drawing':{}
193	"""
194	# UpdateGeneral execution starts here
195	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
196	SetupGeneral()
197	generalData = data['General']
198	Map = generalData['Map']
199	Flip = generalData['Flip']
200	MCSA = generalData['MCSA controls']
201	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
202	# UpdateGeneral execution continues below
203
204	def NameSizer():
205	def OnPhaseName(event):
206	oldName = generalData['Name']
207	generalData['Name'] = NameTxt.GetValue()
208	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
209	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
210	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
211	#Hmm, need to change phase name key in Reflection Lists for each histogram
212
213	def OnPhaseType(event):
214	if not generalData['AtomTypes']: #can change only if no atoms!
215	generalData['Type'] = TypeTxt.GetValue()
216	wx.CallAfter(UpdateGeneral)
217	else:
218	TypeTxt.SetValue(generalData['Type'])
219
220	def OnSpaceGroup(event):
221	SpcGp = SGTxt.GetValue()
222	SGErr,SGData = G2spc.SpcGroup(SpcGp)
223	# try a lookup on the user-supplied name
224	if SGErr:
225	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
226	if SpGrpNorm:
227	E,SGData = G2spc.SpcGroup(SpGrpNorm)
228	if not E: SGErr = False
229	if SGErr:
230	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
231	SGTxt.SetValue(generalData['SGData']['SpGrp'])
232	msg = 'Space Group Error'
233	Style = wx.ICON_EXCLAMATION
234	else:
235	text = G2spc.SGPrint(SGData)
236	generalData['SGData'] = SGData
237	msg = 'Space Group Information'
238	Style = wx.ICON_INFORMATION
239	Text = ''
240	for line in text:
241	Text += line+'\n'
242	wx.MessageBox(Text,caption=msg,style=Style)
243	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
244	wx.CallAfter(UpdateGeneral)
245
246	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
247	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
248	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
249	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
250	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
251	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
252	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
253	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
254	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
255	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
256	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
257	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
258	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
259	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
260	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
261	return nameSizer
262
263	def CellSizer():
264
265	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
266	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
267	[['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])],
268	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
269	[True,True,True,False],[0,1,2,0])],
270	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
271	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
272	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
273	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
274	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
275	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
276	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
277	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
278	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
279
280	def OnCellRef(event):
281	generalData['Cell'][0] = cellRef.GetValue()
282
283	def OnCellChange(event):
284	SGData = generalData['SGData']
285	laue = SGData['SGLaue']
286	if laue == '2/m':
287	laue += SGData['SGUniq']
288	cell = generalData['Cell']
289	Obj = event.GetEventObject()
290	ObjId = cellList.index(Obj.GetId())
291	try:
292	value = max(1.0,float(Obj.GetValue()))
293	except ValueError:
294	if ObjId < 3: #bad cell edge - reset
295	value = controls[6+ObjId]
296	else: #bad angle
297	value = 90.
298	if laue in ['m3','m3m']:
299	cell[1] = cell[2] = cell[3] = value
300	cell[4] = cell[5] = cell[6] = 90.0
301	Obj.SetValue("%.5f"%(cell[1]))
302	elif laue in ['3R','3mR']:
303	if ObjId == 0:
304	cell[1] = cell[2] = cell[3] = value
305	Obj.SetValue("%.5f"%(cell[1]))
306	else:
307	cell[4] = cell[5] = cell[6] = value
308	Obj.SetValue("%.5f"%(cell[4]))
309	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
310	cell[4] = cell[5] = 90.
311	cell[6] = 120.
312	if laue in ['4/m','4/mmm']:
313	cell[6] = 90.
314	if ObjId == 0:
315	cell[1] = cell[2] = value
316	Obj.SetValue("%.5f"%(cell[1]))
317	else:
318	cell[3] = value
319	Obj.SetValue("%.5f"%(cell[3]))
320	elif laue in ['mmm']:
321	cell[ObjId+1] = value
322	cell[4] = cell[5] = cell[6] = 90.
323	Obj.SetValue("%.5f"%(cell[ObjId+1]))
324	elif laue in ['2/m'+'a']:
325	cell[5] = cell[6] = 90.
326	if ObjId != 3:
327	cell[ObjId+1] = value
328	Obj.SetValue("%.5f"%(cell[ObjId+1]))
329	else:
330	cell[4] = value
331	Obj.SetValue("%.3f"%(cell[4]))
332	elif laue in ['2/m'+'b']:
333	cell[4] = cell[6] = 90.
334	if ObjId != 3:
335	cell[ObjId+1] = value
336	Obj.SetValue("%.5f"%(cell[ObjId+1]))
337	else:
338	cell[5] = value
339	Obj.SetValue("%.3f"%(cell[5]))
340	elif laue in ['2/m'+'c']:
341	cell[5] = cell[6] = 90.
342	if ObjId != 3:
343	cell[ObjId+1] = value
344	Obj.SetValue("%.5f"%(cell[ObjId+1]))
345	else:
346	cell[6] = value
347	Obj.SetValue("%.3f"%(cell[6]))
348	else:
349	cell[ObjId+1] = value
350	if ObjId < 3:
351	Obj.SetValue("%.5f"%(cell[1+ObjId]))
352	else:
353	Obj.SetValue("%.3f"%(cell[1+ObjId]))
354	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
355	volVal.SetValue("%.3f"%(cell[7]))
356	density,mattCoeff = G2mth.getDensity(generalData)
357	if denSizer:
358	denSizer[1].SetValue('%.3f'%(density))
359	if denSizer[2]:
360	denSizer[2].SetValue('%.3f'%(mattCoeff))
361	generalData['Cell'] = cell
362
363	cell = generalData['Cell']
364	laue = generalData['SGData']['SGLaue']
365	if laue == '2/m':
366	laue += generalData['SGData']['SGUniq']
367	for cellGUI in cellGUIlist:
368	if laue in cellGUI[0]:
369	useGUI = cellGUI
370	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
371	if PWDR:
372	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
373	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
374	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
375	cellRef.SetValue(cell[0])
376	cellList = []
377	for txt,fmt,ifEdit,Id in useGUI[2]:
378	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
379	if ifEdit: #a,b,c,etc.
380	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
381	style=wx.TE_PROCESS_ENTER)
382	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
383	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
384	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
385	cellList.append(cellVal.GetId())
386	else: #volume
387	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
388	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
389	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
390	return cellSizer
391
392	def ElemSizer():
393
394	def OnIsotope(event):
395	Obj = event.GetEventObject()
396	item = Indx[Obj.GetId()]
397	isotope = Obj.GetValue()
398	generalData['Isotope'][item] = isotope
399	indx = generalData['AtomTypes'].index(item)
400	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
401	density,mattCoeff = G2mth.getDensity(generalData)
402	denSizer[1].SetValue('%.3f'%(density))
403	if denSizer[2]:
404	denSizer[2].SetValue('%.3f'%(mattCoeff))
405
406	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
407	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
408	for elem in generalData['AtomTypes']:
409	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
410	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
411	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
412	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
413	for elem in generalData['AtomTypes']:
414	choices = generalData['Isotopes'][elem].keys()
415	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
416	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
417	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
418	Indx[isoSel.GetId()] = elem
419	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
420	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
421	for elem in generalData['AtomTypes']:
422	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
423	style=wx.TE_READONLY)
424	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
425	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
426	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
427	for wt in generalData['AtomMass']:
428	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
429	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
430	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
431	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
432	for rad in generalData['BondRadii']:
433	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
434	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
435	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
436	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
437	for rad in generalData['AngleRadii']:
438	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
439	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
440	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
441	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
442	for rad in generalData['vdWRadii']:
443	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
444	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
445	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
446	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
447	for R,G,B in generalData['Color']:
448	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
449	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
450	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
451	return elemSizer
452
453	def DenSizer():
454
455	mass = G2mth.getMass(generalData)
456	density,mattCoeff = G2mth.getDensity(generalData)
457	denSizer = wx.BoxSizer(wx.HORIZONTAL)
458	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
459	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
460	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
461	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
462	mattTxt = None
463	if generalData['Type'] == 'macromolecular' and mass > 0.0:
464	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
465	0,wx.ALIGN_CENTER_VERTICAL)
466	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
467	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
468	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
469	return denSizer,denTxt,mattTxt
470
471	def PawleySizer():
472
473	def OnPawleyRef(event):
474	generalData['doPawley'] = pawlRef.GetValue()
475
476	def OnPawleyVal(event):
477	try:
478	dmin = float(pawlVal.GetValue())
479	if 0.25 <= dmin <= 20.:
480	generalData['Pawley dmin'] = dmin
481	except ValueError:
482	pass
483	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
484
485	def OnPawleyNegWt(event):
486	try:
487	wt = float(pawlNegWt.GetValue())
488	if 0. <= wt <= 1.:
489	generalData['Pawley neg wt'] = wt
490	except ValueError:
491	pass
492	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
493
494	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
495	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
496	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
497	pawlRef.SetValue(generalData['doPawley'])
498	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
499	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
500	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
501	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
502	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
503	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
504	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
505	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
506	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
507	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
508	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
509	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
510	return pawleySizer
511
512	def MapSizer():
513
514	def OnMapType(event):
515	Map['MapType'] = mapType.GetValue()
516
517	def OnRefList(event):
518	Map['RefList'] = refList.GetValue()
519
520	def OnResVal(event):
521	try:
522	res = float(mapRes.GetValue())
523	if 0.25 <= res <= 20.:
524	Map['Resolution'] = res
525	except ValueError:
526	pass
527	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
528
529	def OnCutOff(event):
530	try:
531	res = float(cutOff.GetValue())
532	if 10.0 <= res <= 100.:
533	Map['cutOff'] = res
534	except ValueError:
535	pass
536	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
537
538	#patch
539	if 'cutOff' not in Map:
540	Map['cutOff'] = 100.0
541	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
542	refList = data['Histograms'].keys()
543	if not generalData['AtomTypes']:
544	mapTypes = ['Patterson',]
545	Map['MapType'] = 'Patterson'
546	mapSizer = wx.BoxSizer(wx.VERTICAL)
547	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
548	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
549	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
550	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
551	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
552	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
553	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
554	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
555	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
556	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
557	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
558	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
559	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
560	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
561	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
562	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
563	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
564	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
565	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
566	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
567	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
568	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
569	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
570	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
571	return mapSizer
572
573	def FlipSizer():
574	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
575
576	def OnRefList(event):
577	Flip['RefList'] = refList.GetValue()
578
579	def OnNormElem(event):
580	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
581	if PE.ShowModal() == wx.ID_OK:
582	Flip['Norm element'] = PE.Elem.strip()
583	normElem.SetLabel(Flip['Norm element'])
584	PE.Destroy()
585
586	def OnResVal(event):
587	try:
588	res = float(flipRes.GetValue())
589	if 0.25 <= res <= 20.:
590	Flip['Resolution'] = res
591	except ValueError:
592	pass
593	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
594
595	def OnkFactor(event):
596	try:
597	res = float(kFactor.GetValue())
598	if 0.1 <= res <= 1.2:
599	Flip['k-factor'] = res
600	except ValueError:
601	pass
602	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
603
604	def OnkMax(event):
605	try:
606	res = float(kMax.GetValue())
607	if res >= 10.:
608	Flip['k-Max'] = res
609	except ValueError:
610	pass
611	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
612
613	refList = data['Histograms'].keys()
614	flipSizer = wx.BoxSizer(wx.VERTICAL)
615	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
616	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
617	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
618	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
619	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
620	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
621	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
622	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
623	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
624	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
625	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
626	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
627	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
628	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
629	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
630	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
631	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
632	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
633	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
634	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
635	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
636	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
637	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
638	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
639	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
640	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
641	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
642	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
643	return flipSizer
644
645	def MCSASizer():
646	Ind = {}
647
648	def OnRefList(event):
649	MCSA['Data source'] = refList.GetValue()
650
651	def OnDmin(event):
652	try:
653	val = float(dmin.GetValue())
654	if 1.0 <= val < 5.0:
655	MCSA['dmin'] = val
656	except ValueError:
657	pass
658	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
659
660	def OnNoRuns(event):
661	MCSA['nRuns'] = int(noRuns.GetValue())
662
663	def OnAlist(event):
664	MCSA['Algorithm'] = Alist.GetValue()
665	wx.CallAfter(UpdateGeneral)
666
667	def OnSlope(event):
668	try:
669	val = float(slope.GetValue())
670	if .25 <= val < 1.0:
671	MCSA['log slope'] = val
672	except ValueError:
673	pass
674	Obj.SetValue("%.3f"%(MCSA['log slope'])) #reset in case of error
675
676	def OnAjump(event):
677	Obj = event.GetEventObject()
678	name,ind = Indx[Obj.GetId()]
679	try:
680	val = float(Obj.GetValue())
681	if .0 <= val <= 1.0:
682	MCSA[name][ind] = val
683	except ValueError:
684	pass
685	Obj.SetValue("%.3f"%(MCSA[name][ind]))
686
687	def OnAnneal(event):
688	Obj = event.GetEventObject()
689	ind,fmt = Indx[Obj.GetId()]
690	if ind == 2: #No. trials
691	try:
692	val = int(Obj.GetValue())
693	if 1 <= val:
694	MCSA['Annealing'][ind] = val
695	except ValueError:
696	pass
697	else:
698	try:
699	val = float(Obj.GetValue())
700	if .0 <= val:
701	MCSA['Annealing'][ind] = val
702	except ValueError:
703	pass
704	Obj.SetValue(fmt%(MCSA['Annealing'][ind]))
705
706	# MCSA = {'boltzmann':1.0,
707	refList = []
708	if len(data['Pawley ref']):
709	refList = ['Pawley reflections']
710	for item in data['Histograms'].keys():
711	if 'HKLF' in item or 'PWDR' in item:
712	refList.append(item)
713	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
714	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
715	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
716	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
717	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
718	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
719	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
720	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
721	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
722	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
723	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
724	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
725	mcsaSizer.Add(lineSizer)
726	mcsaSizer.Add((5,5),)
727	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
728	Rchoice = ['10','15','20','50','100','200','500']
729	line2Sizer.Add(wx.StaticText(General,label=' No. temp. steps: '),0,wx.ALIGN_CENTER_VERTICAL)
730	noRuns = wx.ComboBox(General,-1,value=str(MCSA.get('nRuns',1)),choices=Rchoice,
731	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
732	noRuns.Bind(wx.EVT_COMBOBOX,OnNoRuns)
733	line2Sizer.Add(noRuns,0,wx.ALIGN_CENTER_VERTICAL)
734	Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
735	line2Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
736	Alist = wx.ComboBox(General,-1,value=MCSA['Algorithm'],choices=Achoice,
737	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
738	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
739	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
740	if MCSA['Algorithm'] in ['Tremayne','fast','boltzmann','cauchy']:
741	Names = [' A-jump: ',' B-jump: ']
742	parms = 'Jump coeff'
743	if MCSA['Algorithm'] in ['boltzmann','cauchy']:
744	Names = [' A-jump: ']
745	elif 'fast' in MCSA['Algorithm']:
746	Names = [' quench: ',' m-factor: ',' n-factor: ']
747	parms = 'fast parms'
748	for i,name in enumerate(Names):
749	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
750	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA[parms][i]),style=wx.TE_PROCESS_ENTER)
751	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
752	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
753	Indx[Ajump.GetId()] = [parms,i]
754	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
755	elif 'log' in MCSA['Algorithm']:
756	line2Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
757	slope = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['log slope']),style=wx.TE_PROCESS_ENTER)
758	slope.Bind(wx.EVT_TEXT_ENTER,OnSlope)
759	slope.Bind(wx.EVT_KILL_FOCUS,OnSlope)
760	line2Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
761	mcsaSizer.Add(line2Sizer)
762	mcsaSizer.Add((5,5),)
763	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
764	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
765	names = [' Start temp: ',' Final temp: ',' No. trials: ',' feps: ']
766	fmts = ['%.1f','%.5f','%d','%.2g']
767	for i,[name,fmt] in enumerate(zip(names,fmts)):
768	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
769	anneal = wx.TextCtrl(General,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
770	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
771	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
772	Indx[anneal.GetId()] = [i,fmt]
773	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
774	mcsaSizer.Add(line3Sizer)
775	return mcsaSizer
776
777	# UpdateGeneral execution continues here
778	if General.GetSizer():
779	General.GetSizer().Clear(True)
780	mainSizer = wx.BoxSizer(wx.VERTICAL)
781	mainSizer.Add((5,5),0)
782	mainSizer.Add(NameSizer(),0)
783	mainSizer.Add((5,5),0)
784	mainSizer.Add(CellSizer(),0)
785	mainSizer.Add((5,5),0)
786
787	Indx = {}
788	denSizer = None
789	if len(generalData['AtomTypes']):
790	denSizer = DenSizer()
791	mainSizer.Add(denSizer[0])
792	mainSizer.Add((5,5),0)
793	mainSizer.Add(ElemSizer())
794	G2gd.HorizontalLine(mainSizer,General)
795
796	mainSizer.Add(PawleySizer())
797	G2gd.HorizontalLine(mainSizer,General)
798
799	mainSizer.Add(MapSizer())
800	G2gd.HorizontalLine(mainSizer,General)
801
802	mainSizer.Add(FlipSizer())
803	G2gd.HorizontalLine(mainSizer,General)
804
805	mainSizer.Add(MCSASizer())
806
807	General.SetSizer(mainSizer)
808	General.SetScrollbars(1,1,1,1)
809
810	if G2frame.dataFrame.PhaseUserSize is None:
811	Size = mainSizer.GetMinSize()
812	Size[0] += 40
813	Size[1] = max(Size[1],290) + 35
814	General.SetSize(Size)
815	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
816	Size[1] = min(Size[1],500) # don't let initial size get larger than 500 points
817	G2frame.dataFrame.setSizePosLeft(Size)
818	else:
819	Size = G2frame.dataFrame.PhaseUserSize
820	General.SetSize(G2frame.dataFrame.GetClientSize())
821	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
822	General.SetVirtualSize(Size)
823	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
824	G2frame.dataFrame.Update()
825	G2frame.dataFrame.SetStatusText('')
826
827	################################################################################
828	##### Atom routines
829	################################################################################
830
831	def FillAtomsGrid(Atoms):
832	'''Display the contents of the Atoms tab
833	'''
834	def RefreshAtomGrid(event):
835
836	r,c = event.GetRow(),event.GetCol()
837	if r < 0 and c < 0:
838	for row in range(Atoms.GetNumberRows()):
839	Atoms.SelectRow(row,True)
840	if r < 0: #double click on col label! Change all atoms!
841	sel = -1
842	noSkip = True
843	if Atoms.GetColLabelValue(c) == 'refine':
844	Type = generalData['Type']
845	if Type in ['nuclear','macromolecular']:
846	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
847	elif Type in ['magnetic',]:
848	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
849	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
850	if dlg.ShowModal() == wx.ID_OK:
851	sel = dlg.GetSelections()
852	parms = ''
853	for x in sel:
854	parms += choice[x][0]
855	dlg.Destroy()
856	elif Atoms.GetColLabelValue(c) == 'I/A':
857	choice = ['Isotropic','Anisotropic']
858	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
859	if dlg.ShowModal() == wx.ID_OK:
860	sel = dlg.GetSelection()
861	parms = choice[sel][0]
862	dlg.Destroy()
863	elif Atoms.GetColLabelValue(c) == 'Type':
864	choice = generalData['AtomTypes']
865	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
866	if dlg.ShowModal() == wx.ID_OK:
867	sel = dlg.GetSelection()
868	parms = choice[sel]
869	noSkip = False
870	Atoms.ClearSelection()
871	for row in range(Atoms.GetNumberRows()):
872	if parms == atomData[row][c]:
873	Atoms.SelectRow(row,True)
874	dlg.Destroy()
875	SetupGeneral()
876	elif Atoms.GetColLabelValue(c) == 'residue':
877	choice = []
878	for r in range(Atoms.GetNumberRows()):
879	if str(atomData[r][c]) not in choice:
880	choice.append(str(atomData[r][c]))
881	choice.sort()
882	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
883	if dlg.ShowModal() == wx.ID_OK:
884	sel = dlg.GetSelection()
885	parms = choice[sel]
886	noSkip = False
887	Atoms.ClearSelection()
888	for row in range(Atoms.GetNumberRows()):
889	if parms == atomData[row][c]:
890	Atoms.SelectRow(row,True)
891	dlg.Destroy()
892	elif Atoms.GetColLabelValue(c) == 'res no':
893	choice = []
894	for r in range(Atoms.GetNumberRows()):
895	if str(atomData[r][c]) not in choice:
896	choice.append(str(atomData[r][c]))
897	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
898	if dlg.ShowModal() == wx.ID_OK:
899	sel = dlg.GetSelection()
900	parms = choice[sel]
901	noSkip = False
902	Atoms.ClearSelection()
903	for row in range(Atoms.GetNumberRows()):
904	if int(parms) == atomData[row][c]:
905	Atoms.SelectRow(row,True)
906	dlg.Destroy()
907	elif Atoms.GetColLabelValue(c) == 'chain':
908	choice = []
909	for r in range(Atoms.GetNumberRows()):
910	if atomData[r][c] not in choice:
911	choice.append(atomData[r][c])
912	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
913	if dlg.ShowModal() == wx.ID_OK:
914	sel = dlg.GetSelection()
915	parms = choice[sel]
916	noSkip = False
917	Atoms.ClearSelection()
918	for row in range(Atoms.GetNumberRows()):
919	if parms == atomData[row][c]:
920	Atoms.SelectRow(row,True)
921	dlg.Destroy()
922	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
923	pass #& then change all 'I' atoms
924	if sel >= 0 and noSkip:
925	ui = colLabels.index('U11')
926	us = colLabels.index('Uiso')
927	ss = colLabels.index('site sym')
928	for r in range(Atoms.GetNumberRows()):
929	ID = atomData[r][-1]
930	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
931	if parms == 'A': #'I' --> 'A'
932	Uiso = float(Atoms.GetCellValue(r,us))
933	sytsym = atomData[r][ss]
934	CSI = G2spc.GetCSuinel(sytsym)
935	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
936	atomData[r][us] = 0.0
937	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
938	for i in range(6):
939	ci = ui+i
940	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
941	if CSI[2][i]:
942	Atoms.SetCellStyle(r,ci,WHITE,False)
943	else: #'A' --> 'I'
944	Uij = atomData[r][ui:ui+6]
945	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
946	atomData[r][us] = Uiso
947	Atoms.SetCellStyle(r,us,WHITE,False)
948	for i in range(6):
949	ci = ui+i
950	atomData[r][ci] = 0.0
951	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
952	if not Atoms.IsReadOnly(r,c):
953	if Atoms.GetColLabelValue(c) == 'refine':
954	rbExcl = rbAtmDict.get(atomData[r][-1],'')
955	if rbExcl:
956	for excl in rbExcl:
957	atomData[r][c] = parms.replace(excl,'')
958	else:
959	atomData[r][c] = parms
960	else:
961	atomData[r][c] = parms
962	if 'Atoms' in data['Drawing']:
963	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
964	wx.CallAfter(Paint)
965
966	def ChangeAtomCell(event):
967
968	def chkUij(Uij,CSI): #needs to do something!!!
969	return Uij
970
971	r,c = event.GetRow(),event.GetCol()
972	if r >= 0 and c >= 0:
973	ID = atomData[r][-1]
974	if Atoms.GetColLabelValue(c) in ['x','y','z']:
975	ci = colLabels.index('x')
976	XYZ = atomData[r][ci:ci+3]
977	if None in XYZ:
978	XYZ = [0,0,0]
979	SScol = colLabels.index('site sym')
980	Mulcol = colLabels.index('mult')
981	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
982	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
983	atomData[r][SScol] = Sytsym
984	atomData[r][Mulcol] = Mult
985	if atomData[r][colLabels.index('I/A')] == 'A':
986	ui = colLabels.index('U11')
987	CSI = G2spc.GetCSuinel(Sytsym)
988	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
989	for i in range(6):
990	ci = i+ui
991	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
992	if CSI[2][i]:
993	Atoms.SetCellStyle(r,ci,WHITE,False)
994	SetupGeneral()
995	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
996	if atomData[r][c] == 'I':
997	Uij = atomData[r][c+2:c+8]
998	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
999	Atoms.SetCellStyle(r,c+1,WHITE,False)
1000	Atoms.SetCellTextColour(r,c+1,BLACK)
1001	for i in range(6):
1002	ci = i+colLabels.index('U11')
1003	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1004	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1005	atomData[r][ci] = 0.0
1006	else:
1007	value = atomData[r][c+1]
1008	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1009	atomData[r][c+1] = 0.0
1010	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1011	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1012	for i in range(6):
1013	ci = i+colLabels.index('U11')
1014	atomData[r][ci] = value*CSI[3][i]
1015	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1016	Atoms.SetCellTextColour(r,ci,BLACK)
1017	if CSI[2][i]:
1018	Atoms.SetCellStyle(r,ci,WHITE,False)
1019	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1020	value = atomData[r][c]
1021	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1022	iUij = CSI[0][c-colLabels.index('U11')]
1023	for i in range(6):
1024	if iUij == CSI[0][i]:
1025	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1026	elif Atoms.GetColLabelValue(c) == 'refine':
1027	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1028	if 'Atoms' in data['Drawing']:
1029	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1030	wx.CallAfter(Paint)
1031
1032	def AtomTypeSelect(event):
1033	r,c = event.GetRow(),event.GetCol()
1034	if Atoms.GetColLabelValue(c) == 'Type':
1035	PE = G2elemGUI.PickElement(G2frame)
1036	if PE.ShowModal() == wx.ID_OK:
1037	if PE.Elem != 'None':
1038	atomData[r][c] = PE.Elem.strip()
1039	name = atomData[r][c]
1040	if len(name) in [2,4]:
1041	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1042	else:
1043	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1044	PE.Destroy()
1045	SetupGeneral()
1046	wx.CallAfter(Paint)
1047	value = Atoms.GetCellValue(r,c)
1048	atomData[r][c] = value
1049	ID = atomData[r][-1]
1050	if 'Atoms' in data['Drawing']:
1051	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1052	SetupGeneral()
1053	else:
1054	event.Skip()
1055
1056	def RowSelect(event):
1057	r,c = event.GetRow(),event.GetCol()
1058	if not event.AltDown():
1059	Atoms.frm = -1
1060	G2frame.dataFrame.SetStatusText('')
1061	if r < 0 and c < 0:
1062	if Atoms.IsSelection():
1063	Atoms.ClearSelection()
1064	elif c < 0: #only row clicks
1065	if event.ControlDown():
1066	if r in Atoms.GetSelectedRows():
1067	Atoms.DeselectRow(r)
1068	else:
1069	Atoms.SelectRow(r,True)
1070	elif event.ShiftDown():
1071	indxs = Atoms.GetSelectedRows()
1072	Atoms.ClearSelection()
1073	ibeg = 0
1074	if indxs:
1075	ibeg = indxs[-1]
1076	for row in range(ibeg,r+1):
1077	Atoms.SelectRow(row,True)
1078	elif event.AltDown():
1079	if atomData[r][-1] in rbAtmDict:
1080	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1081	Atoms.frm = -1
1082	Atoms.ClearSelection()
1083	else:
1084	if Atoms.frm < 0: #pick atom to be moved
1085	Atoms.frm = r
1086	Atoms.SelectRow(r,True)
1087	n = colLabels.index('Name')
1088	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1089	else: #move it
1090	item = atomData.pop(Atoms.frm)
1091	atomData.insert(r,item)
1092	Atoms.frm = -1
1093	G2frame.dataFrame.SetStatusText('')
1094	wx.CallAfter(Paint)
1095	else:
1096	Atoms.ClearSelection()
1097	Atoms.SelectRow(r,True)
1098
1099	def ChangeSelection(event):
1100	r,c = event.GetRow(),event.GetCol()
1101	if r < 0 and c < 0:
1102	Atoms.ClearSelection()
1103	if c < 0:
1104	if r in Atoms.GetSelectedRows():
1105	Atoms.DeselectRow(r)
1106	else:
1107	Atoms.SelectRow(r,True)
1108	if r < 0:
1109	if c in Atoms.GetSelectedCols():
1110	Atoms.DeselectCol(c)
1111	else:
1112	Atoms.SelectCol(c,True)
1113
1114	def Paint():
1115
1116	table = []
1117	rowLabels = []
1118	for i,atom in enumerate(atomData):
1119	table.append(atom)
1120	rowLabels.append(str(i))
1121	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1122	Atoms.SetTable(atomTable, True)
1123	Atoms.frm = -1
1124	colType = colLabels.index('Type')
1125	colR = colLabels.index('refine')
1126	colSS = colLabels.index('site sym')
1127	colX = colLabels.index('x')
1128	colIA = colLabels.index('I/A')
1129	colU11 = colLabels.index('U11')
1130	colUiso = colLabels.index('Uiso')
1131	attr = wx.grid.GridCellAttr()
1132	attr.IncRef() #fix from Jim Hester
1133	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1134	for c in range(colX,colX+3):
1135	Atoms.SetColAttr(c, attr)
1136	for i in range(colU11-1,colU11+6):
1137	Atoms.SetColSize(i,50)
1138	for row in range(Atoms.GetNumberRows()):
1139	atId = atomData[row][-1]
1140	rbExcl = rbAtmDict.get(atId,'')
1141	Atoms.SetReadOnly(row,colSS,True) #site sym
1142	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1143	if Atoms.GetCellValue(row,colIA) == 'A':
1144	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1145	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1146	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1147	for i in range(6):
1148	ci = colU11+i
1149	Atoms.SetCellTextColour(row,ci,BLACK)
1150	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1151	if CSI[2][i] and 'U' not in rbExcl:
1152	Atoms.SetCellStyle(row,ci,WHITE,False)
1153	else:
1154	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1155	Atoms.SetCellTextColour(row,colUiso,BLACK)
1156	if 'U' in rbExcl:
1157	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1158	for i in range(6):
1159	ci = colU11+i
1160	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1161	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1162	if 'X' in rbExcl:
1163	for c in range(0,colX+3):
1164	if c != colR:
1165	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1166	Atoms.AutoSizeColumns(False)
1167
1168	# FillAtomsGrid executable code starts here
1169	generalData = data['General']
1170	atomData = data['Atoms']
1171	DData = data['Drawing']
1172	resRBData = data['RBModels'].get('Residue',[])
1173	vecRBData = data['RBModels'].get('Vector',[])
1174	rbAtmDict = {}
1175	for rbObj in resRBData+vecRBData:
1176	exclList = ['X' for i in range(len(rbObj['Ids']))]
1177	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1178	if rbObj['ThermalMotion'][0] != 'None':
1179	for id in rbObj['Ids']:
1180	rbAtmDict[id] += 'U'
1181	# exclList will be 'x' or 'xu' if TLS used in RB
1182	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1183	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1184	if atomData:
1185	for item in Items:
1186	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1187	else:
1188	for item in Items:
1189	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1190	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1191	if 'showABC' in data['Drawing']:
1192	for item in Items:
1193	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1194	else:
1195	for item in Items:
1196	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1197
1198	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1199	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1200	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1201	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1202	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1203	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1204	if generalData['Type'] == 'magnetic':
1205	colLabels += ['Mx','My','Mz']
1206	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1207	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1208	elif generalData['Type'] == 'macromolecular':
1209	colLabels = ['res no','residue','chain'] + colLabels
1210	Types = [wg.GRID_VALUE_STRING,
1211	wg.GRID_VALUE_CHOICE+AAchoice,
1212	wg.GRID_VALUE_STRING] + Types
1213	elif generalData['Type'] == 'modulated':
1214	Types += []
1215	colLabels += []
1216	SGData = data['General']['SGData']
1217	G2frame.dataFrame.SetStatusText('')
1218	if SGData['SGPolax']:
1219	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1220	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1221	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1222	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1223	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1224	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1225	Atoms.SetMargins(0,0)
1226	if G2frame.dataFrame.PhaseUserSize is None:
1227	G2frame.dataFrame.setSizePosLeft([700,300])
1228	else:
1229	G2frame.dataFrame.Update()
1230	Paint()
1231
1232	def OnAtomAdd(event):
1233	AtomAdd(0,0,0)
1234	FillAtomsGrid(Atoms)
1235	event.StopPropagation()
1236	G2plt.PlotStructure(G2frame,data)
1237
1238	def OnAtomViewAdd(event):
1239	try:
1240	drawData = data['Drawing']
1241	x,y,z = drawData['viewPoint'][0]
1242	AtomAdd(x,y,z)
1243	except:
1244	AtomAdd(0,0,0)
1245	FillAtomsGrid(Atoms)
1246	event.StopPropagation()
1247	G2plt.PlotStructure(G2frame,data)
1248
1249	def AtomAdd(x,y,z,El='H',Name='UNK'):
1250	atomData = data['Atoms']
1251	generalData = data['General']
1252	Ncol = Atoms.GetNumberCols()
1253	atId = ran.randint(0,sys.maxint)
1254	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1255	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1256	if generalData['Type'] == 'macromolecular':
1257	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1258	elif generalData['Type'] == 'nuclear':
1259	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1260	elif generalData['Type'] == 'magnetic':
1261	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1262	SetupGeneral()
1263	if 'Atoms' in data['Drawing']:
1264	DrawAtomAdd(data['Drawing'],atomData[-1])
1265
1266	def OnAtomInsert(event):
1267	AtomInsert(0,0,0)
1268	FillAtomsGrid(Atoms)
1269	event.StopPropagation()
1270	G2plt.PlotStructure(G2frame,data)
1271
1272	def OnAtomViewInsert(event):
1273	if 'Drawing' in data:
1274	drawData = data['Drawing']
1275	x,y,z = drawData['viewPoint'][0]
1276	AtomAdd(x,y,z)
1277	FillAtomsGrid(Atoms)
1278	event.StopPropagation()
1279
1280	def OnAtomMove(event):
1281	drawData = data['Drawing']
1282	atomData = data['Atoms']
1283	x,y,z = drawData['viewPoint'][0]
1284	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1285	cx = colLabels.index('x')
1286	indx = Atoms.GetSelectedRows()
1287	if len(indx) != 1:
1288	print '** ERROR - only one atom can be moved **'
1289	elif atomData[indx[0]][-1] in rbAtmDict:
1290	print '** ERROR - Atoms in rigid bodies can not be moved **'
1291	else:
1292	atomData[indx[0]][cx:cx+3] = [x,y,z]
1293	SetupGeneral()
1294	FillAtomsGrid(Atoms)
1295	ID = atomData[indx[0]][-1]
1296	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1297	G2plt.PlotStructure(G2frame,data)
1298	event.StopPropagation()
1299
1300	def DrawAtomsReplaceByID(drawingData,atom,ID):
1301	IDs = [ID,]
1302	atomData = drawingData['Atoms']
1303	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1304	for ind in indx:
1305	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1306
1307	def MakeDrawAtom(atom,oldatom=None):
1308	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1309	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1310	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1311	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1312	generalData = data['General']
1313	SGData = generalData['SGData']
1314	if generalData['Type'] == 'nuclear':
1315	if oldatom:
1316	opr = oldatom[5]
1317	if atom[9] == 'A':
1318	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1319	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1320	else:
1321	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1322	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1323	else:
1324	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1325	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1326	ct,cs = [1,8] #type & color
1327	elif generalData['Type'] == 'macromolecular':
1328	try:
1329	oneLetter = AA3letter.index(atom[1])
1330	except ValueError:
1331	oneLetter = -1
1332	atomInfo = [[atom[1].strip()+atom[0],]+
1333	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1334	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1335	ct,cs = [4,11] #type & color
1336	elif generalData['Type'] == 'magnetic':
1337	if oldatom:
1338	atomInfo = [atom[:2]+oldatom[3:]][0]
1339	else:
1340	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1341	ct,cs = [1,8] #type & color
1342	# elif generalData['Type'] == 'modulated':
1343	# ????? for future
1344	atNum = generalData['AtomTypes'].index(atom[ct])
1345	atomInfo[cs] = list(generalData['Color'][atNum])
1346	return atomInfo
1347
1348	def AtomInsert(x,y,z):
1349	indx = Atoms.GetSelectedRows()
1350	if indx:
1351	indx = indx[0]
1352	atomData = data['Atoms']
1353	generalData = data['General']
1354	Ncol = Atoms.GetNumberCols()
1355	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1356	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1357	atId = ran.randint(0,sys.maxint)
1358	if generalData['Type'] == 'macromolecular':
1359	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1360	elif generalData['Type'] == 'nuclear':
1361	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1362	elif generalData['Type'] == 'magnetic':
1363	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])
1364	SetupGeneral()
1365
1366	def AtomDelete(event):
1367	indx = Atoms.GetSelectedRows()
1368	IDs = []
1369	if indx:
1370	atomData = data['Atoms']
1371	indx.reverse()
1372	for ind in indx:
1373	atom = atomData[ind]
1374	if atom[-1] in rbAtmDict:
1375	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1376	else:
1377	IDs.append(atom[-1])
1378	del atomData[ind]
1379	if 'Atoms' in data['Drawing']:
1380	DrawAtomsDeleteByIDs(IDs)
1381	wx.CallAfter(FillAtomsGrid,Atoms)
1382	G2plt.PlotStructure(G2frame,data)
1383	SetupGeneral()
1384	event.StopPropagation()
1385
1386	def AtomRefine(event):
1387	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1388	c = colLabels.index('refine')
1389	indx = Atoms.GetSelectedRows()
1390	if indx:
1391	atomData = data['Atoms']
1392	generalData = data['General']
1393	Type = generalData['Type']
1394	if Type in ['nuclear','macromolecular']:
1395	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1396	elif Type == 'magnetic':
1397	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1398	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1399	if dlg.ShowModal() == wx.ID_OK:
1400	sel = dlg.GetSelections()
1401	parms = ''
1402	for x in sel:
1403	parms += choice[x][0]
1404	for r in indx:
1405	if not Atoms.IsReadOnly(r,c):
1406	atomData[r][c] = parms
1407	Atoms.ForceRefresh()
1408	dlg.Destroy()
1409
1410	def AtomModify(event):
1411	indx = Atoms.GetSelectedRows()
1412	if indx:
1413	atomData = data['Atoms']
1414	generalData = data['General']
1415	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1416	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1417	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1418	parm = ''
1419	if dlg.ShowModal() == wx.ID_OK:
1420	sel = dlg.GetSelection()
1421	parm = choices[sel]
1422	cid = colLabels.index(parm)
1423	dlg.Destroy()
1424	if parm in ['Type']:
1425	dlg = G2elemGUI.PickElement(G2frame)
1426	if dlg.ShowModal() == wx.ID_OK:
1427	if dlg.Elem not in ['None']:
1428	El = dlg.Elem.strip()
1429	for r in indx:
1430	if not Atoms.IsReadOnly(r,cid):
1431	atomData[r][cid] = El
1432	if len(El) in [2,4]:
1433	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1434	else:
1435	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1436	SetupGeneral()
1437	if 'Atoms' in data['Drawing']:
1438	for r in indx:
1439	ID = atomData[r][-1]
1440	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1441	FillAtomsGrid(Atoms)
1442	dlg.Destroy()
1443	elif parm in ['Name',]:
1444	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1445	wx.YES_NO \| wx.ICON_QUESTION)
1446	try:
1447	result = dlg.ShowModal()
1448	if result == wx.ID_YES:
1449	for r in indx:
1450	if not Atoms.IsReadOnly(r,cid+1):
1451	El = atomData[r][cid+1]
1452	if len(El) in [2,4]:
1453	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1454	else:
1455	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1456	FillAtomsGrid(Atoms)
1457	finally:
1458	dlg.Destroy()
1459
1460	elif parm in ['I/A']:
1461	choices = ['Isotropic','Anisotropic']
1462	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1463	if dlg.ShowModal() == wx.ID_OK:
1464	sel = dlg.GetSelection()
1465	parm = choices[sel][0]
1466	for r in indx:
1467	if not Atoms.IsReadOnly(r,cid):
1468	atomData[r][cid] = parm
1469	FillAtomsGrid(Atoms)
1470	dlg.Destroy()
1471	elif parm in ['frac','Uiso']:
1472	limits = [0.,1.]
1473	val = 1.0
1474	if parm in ['Uiso']:
1475	limits = [0.,0.25]
1476	val = 0.01
1477	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1478	if dlg.ShowModal() == wx.ID_OK:
1479	parm = dlg.GetValue()
1480	for r in indx:
1481	if not Atoms.IsReadOnly(r,cid):
1482	atomData[r][cid] = parm
1483	SetupGeneral()
1484	FillAtomsGrid(Atoms)
1485	dlg.Destroy()
1486	elif parm in ['x','y','z']:
1487	limits = [-1.,1.]
1488	val = 0.
1489	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1490	if dlg.ShowModal() == wx.ID_OK:
1491	parm = dlg.GetValue()
1492	for r in indx:
1493	if not Atoms.IsReadOnly(r,cid):
1494	atomData[r][cid] += parm
1495	SetupGeneral()
1496	FillAtomsGrid(Atoms)
1497	dlg.Destroy()
1498
1499	def AtomTransform(event):
1500	indx = Atoms.GetSelectedRows()
1501	if indx:
1502	generalData = data['General']
1503	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1504	cx = colLabels.index('x')
1505	cuia = colLabels.index('I/A')
1506	cuij = colLabels.index('U11')
1507	css = colLabels.index('site sym')
1508	atomData = data['Atoms']
1509	generalData = data['General']
1510	SGData = generalData['SGData']
1511	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1512	New = False
1513	try:
1514	if dlg.ShowModal() == wx.ID_OK:
1515	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1516	Cell = np.array(Cell)
1517	cent = SGData['SGCen'][Cent]
1518	M,T = SGData['SGOps'][Opr]
1519	for ind in indx:
1520	XYZ = np.array(atomData[ind][cx:cx+3])
1521	XYZ = np.inner(M,XYZ)+T
1522	if Inv:
1523	XYZ = -XYZ
1524	XYZ = XYZ+cent+Cell
1525	if Force:
1526	XYZ = G2spc.MoveToUnitCell(XYZ)
1527	if New:
1528	atom = copy.copy(atomData[ind])
1529	else:
1530	atom = atomData[ind]
1531	atom[cx:cx+3] = XYZ
1532	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1533	if atom[cuia] == 'A':
1534	Uij = atom[cuij:cuij+6]
1535	U = G2spc.Uij2U(Uij)
1536	U = np.inner(np.inner(M,U),M)
1537	Uij = G2spc.U2Uij(U)
1538	atom[cuij:cuij+6] = Uij
1539	if New:
1540	atomData.append(atom)
1541	finally:
1542	dlg.Destroy()
1543	Atoms.ClearSelection()
1544	if New:
1545	FillAtomsGrid(Atoms)
1546	else:
1547	Atoms.ForceRefresh()
1548
1549	def OnDistAngle(event):
1550	indx = Atoms.GetSelectedRows()
1551	Oxyz = []
1552	xyz = []
1553	DisAglData = {}
1554	DisAglCtls = {}
1555	if indx:
1556	generalData = data['General']
1557	DisAglData['OrigIndx'] = indx
1558	if 'DisAglCtls' in generalData:
1559	DisAglCtls = generalData['DisAglCtls']
1560	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1561	if dlg.ShowModal() == wx.ID_OK:
1562	DisAglCtls = dlg.GetData()
1563	dlg.Destroy()
1564	generalData['DisAglCtls'] = DisAglCtls
1565	atomData = data['Atoms']
1566	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1567	cx = colLabels.index('x')
1568	cn = colLabels.index('Name')
1569	for i,atom in enumerate(atomData):
1570	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1571	if i in indx:
1572	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1573	DisAglData['OrigAtoms'] = Oxyz
1574	DisAglData['TargAtoms'] = xyz
1575	generalData = data['General']
1576	DisAglData['SGData'] = generalData['SGData']
1577	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1578	if 'pId' in data:
1579	DisAglData['pId'] = data['pId']
1580	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1581	try:
1582	G2stMn.DistAngle(DisAglCtls,DisAglData)
1583	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1584	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1585
1586	def OnReImport(event):
1587	print 'reimport atoms from file to be developed'
1588	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1589	rdlist = G2frame.OnImportGeneric(reqrdr,
1590	G2frame.ImportPhaseReaderlist,
1591	'phase')
1592	if len(rdlist) == 0: return
1593	# for now rdlist is only expected to have one element
1594	# for now always use the first phase for when multiple phases are ever implemented
1595	# but it would be better to loop until we find a phase that matches the one in data
1596	for rd in rdlist:
1597	# rd contains all info for a phase
1598	PhaseName = rd.Phase['General']['Name']
1599	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1600	print rd.Phase['Atoms']
1601	return
1602
1603	################################################################################
1604	#Structure drawing GUI stuff
1605	################################################################################
1606
1607	def SetupDrawingData():
1608	generalData = data['General']
1609	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1610	atomData = data['Atoms']
1611	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1612	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1613	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1614	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1615	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1616	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1617	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1618	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1619	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1620	'bondList':{},'viewDir':[1,0,0]}
1621	V0 = np.array([0,0,1])
1622	V = np.inner(Amat,V0)
1623	V /= np.sqrt(np.sum(V**2))
1624	A = np.arccos(np.sum(V*V0))
1625	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1626	try:
1627	drawingData = data['Drawing']
1628	except KeyError:
1629	data['Drawing'] = {}
1630	drawingData = data['Drawing']
1631	if not drawingData: #fill with defaults if empty
1632	drawingData.update(defaultDrawing)
1633	if 'Zstep' not in drawingData:
1634	drawingData['Zstep'] = 0.5
1635	if 'contourLevel' not in drawingData:
1636	drawingData['contourLevel'] = 1.
1637	if 'viewDir' not in drawingData:
1638	drawingData['viewDir'] = [0,0,1]
1639	if 'Quaternion' not in drawingData:
1640	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1641	if 'showRigidBodies' not in drawingData:
1642	drawingData['showRigidBodies'] = True
1643	cx,ct,cs,ci = [0,0,0,0]
1644	if generalData['Type'] == 'nuclear':
1645	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1646	elif generalData['Type'] == 'macromolecular':
1647	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1648	elif generalData['Type'] == 'magnetic':
1649	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1650	# elif generalData['Type'] == 'modulated':
1651	# ????? for future
1652	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1653	if not drawingData.get('Atoms'):
1654	for atom in atomData:
1655	DrawAtomAdd(drawingData,atom)
1656	data['Drawing'] = drawingData
1657
1658	def DrawAtomAdd(drawingData,atom):
1659	drawingData['Atoms'].append(MakeDrawAtom(atom))
1660
1661	def OnRestraint(event):
1662	indx = drawAtoms.GetSelectedRows()
1663	restData = G2frame.PatternTree.GetItemPyData(
1664	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1665	drawingData = data['Drawing']
1666	generalData = data['General']
1667	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1668	cx,ct,cs,ci = drawingData['atomPtrs']
1669	atomData = drawingData['Atoms']
1670	atNames = []
1671	atXYZ = []
1672	atSymOp = []
1673	atIndx = []
1674	for item in indx:
1675	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1676	atSymOp.append(atomData[item][cs-1])
1677	atIndx.append(atomData[item][ci])
1678	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1679	try:
1680	bondData = restData[PhaseName]['Bond']
1681	except KeyError:
1682	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1683	restData[PhaseName] = {}
1684	restData[PhaseName]['Bond'] = bondData
1685	dist = G2mth.getRestDist(atXYZ,Amat)
1686	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1687	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1688	try:
1689	angleData = restData[PhaseName]['Angle']
1690	except KeyError:
1691	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1692	restData[PhaseName] = {}
1693	restData[PhaseName]['Angle'] = angleData
1694	angle = G2mth.getRestAngle(atXYZ,Amat)
1695	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1696	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1697	try:
1698	planeData = restData[PhaseName]['Plane']
1699	except KeyError:
1700	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1701	restData[PhaseName] = {}
1702	restData[PhaseName]['Plane'] = planeData
1703	plane = G2mth.getRestPlane(atXYZ,Amat)
1704	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1705	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1706	try:
1707	chiralData = restData[PhaseName]['Chiral']
1708	except KeyError:
1709	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1710	restData[PhaseName] = {}
1711	restData[PhaseName]['Chiral'] = chiralData
1712	volume = G2mth.getRestChiral(atXYZ,Amat)
1713	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1714	else:
1715	print '**** ERROR wrong number of atoms selected for this restraint'
1716	return
1717	G2frame.PatternTree.SetItemPyData(
1718	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1719
1720	def OnDefineRB(event):
1721	indx = drawAtoms.GetSelectedRows()
1722	indx.sort()
1723	RBData = G2frame.PatternTree.GetItemPyData(
1724	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1725	drawingData = data['Drawing']
1726	generalData = data['General']
1727	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1728	cx,ct,cs,ci = drawingData['atomPtrs']
1729	atomData = drawingData['Atoms']
1730	rbXYZ = []
1731	rbType = []
1732	atNames = []
1733	AtInfo = RBData['Residue']['AtInfo']
1734	for i,item in enumerate(indx):
1735	rbtype = atomData[item][ct]
1736	atNames.append(rbtype+str(i))
1737	rbType.append(rbtype)
1738	if rbtype not in AtInfo:
1739	Info = G2elem.GetAtomInfo(rbtype)
1740	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1741	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1742	rbXYZ = np.array(rbXYZ)
1743	rbXYZ -= rbXYZ[0]
1744	rbId = ran.randint(0,sys.maxint)
1745	rbName = 'UNKRB'
1746	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1747	'Edit rigid body name',rbName ,style=wx.OK)
1748	if dlg.ShowModal() == wx.ID_OK:
1749	rbName = dlg.GetValue()
1750	dlg.Destroy()
1751	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1752	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1753	RBData['RBIds']['Residue'].append(rbId)
1754	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1755
1756	################################################################################
1757	##### Atom draw routines
1758	################################################################################
1759
1760	def UpdateDrawAtoms(atomStyle=''):
1761	def RefreshAtomGrid(event):
1762	def SetChoice(name,c,n=0):
1763	choice = []
1764	for r in range(len(atomData)):
1765	if n:
1766	srchStr = str(atomData[r][c][:n])
1767	else:
1768	srchStr = str(atomData[r][c])
1769	if srchStr not in choice:
1770	if n:
1771	choice.append(str(atomData[r][c][:n]))
1772	else:
1773	choice.append(str(atomData[r][c]))
1774	choice.sort()
1775
1776	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1777	if dlg.ShowModal() == wx.ID_OK:
1778	sel = dlg.GetSelections()
1779	parms = []
1780	for x in sel:
1781	parms.append(choice[x])
1782	noSkip = False
1783	drawAtoms.ClearSelection()
1784	drawingData['selectedAtoms'] = []
1785	for row in range(len(atomData)):
1786	test = atomData[row][c]
1787	if n:
1788	test = test[:n]
1789	if test in parms:
1790	drawAtoms.SelectRow(row,True)
1791	drawingData['selectedAtoms'].append(row)
1792	G2plt.PlotStructure(G2frame,data)
1793	dlg.Destroy()
1794
1795	r,c = event.GetRow(),event.GetCol()
1796	if r < 0 and c < 0:
1797	for row in range(drawAtoms.GetNumberRows()):
1798	drawingData['selectedAtoms'].append(row)
1799	drawAtoms.SelectRow(row,True)
1800	elif r < 0: #dclick on col label
1801	sel = -1
1802	Parms = False
1803	noSkip = True
1804	if drawAtoms.GetColLabelValue(c) == 'Style':
1805	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1806	if dlg.ShowModal() == wx.ID_OK:
1807	sel = dlg.GetSelection()
1808	parms = styleChoice[sel]
1809	for r in range(len(atomData)):
1810	atomData[r][c] = parms
1811	drawAtoms.SetCellValue(r,c,parms)
1812	FindBondsDraw()
1813	G2plt.PlotStructure(G2frame,data)
1814	dlg.Destroy()
1815	elif drawAtoms.GetColLabelValue(c) == 'Label':
1816	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1817	if dlg.ShowModal() == wx.ID_OK:
1818	sel = dlg.GetSelection()
1819	parms = labelChoice[sel]
1820	for r in range(len(atomData)):
1821	atomData[r][c] = parms
1822	drawAtoms.SetCellValue(r,c,parms)
1823	dlg.Destroy()
1824	elif drawAtoms.GetColLabelValue(c) == 'Color':
1825	dlg = wx.ColourDialog(G2frame)
1826	if dlg.ShowModal() == wx.ID_OK:
1827	color = dlg.GetColourData().GetColour()
1828	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1829	attr.SetReadOnly(True)
1830	attr.SetBackgroundColour(color)
1831	for r in range(len(atomData)):
1832	atomData[r][c] = color
1833	drawingData['Atoms'][r][c] = color
1834	drawAtoms.SetAttr(r,c,attr)
1835	UpdateDrawAtoms()
1836	dlg.Destroy()
1837	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1838	SetChoice('Residue',c,3)
1839	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1840	SetChoice('1-letter',c,1)
1841	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1842	SetChoice('Chain',c)
1843	elif drawAtoms.GetColLabelValue(c) == 'Name':
1844	SetChoice('Name',c)
1845	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1846	SetChoice('Name',c)
1847	elif drawAtoms.GetColLabelValue(c) == 'Type':
1848	SetChoice('Type',c)
1849	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1850	drawAtoms.ClearSelection()
1851	else:
1852	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1853	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1854	FindBondsDraw()
1855	elif drawAtoms.GetColLabelValue(c) == 'Color':
1856	dlg = wx.ColourDialog(G2frame)
1857	if dlg.ShowModal() == wx.ID_OK:
1858	color = dlg.GetColourData().GetColour()
1859	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1860	attr.SetReadOnly(True)
1861	attr.SetBackgroundColour(color)
1862	atomData[r][c] = color
1863	drawingData['Atoms'][r][c] = color
1864	drawAtoms.SetAttr(i,cs+2,attr)
1865	dlg.Destroy()
1866	UpdateDrawAtoms()
1867	G2plt.PlotStructure(G2frame,data)
1868
1869	def RowSelect(event):
1870	r,c = event.GetRow(),event.GetCol()
1871	if r < 0 and c < 0:
1872	if drawAtoms.IsSelection():
1873	drawAtoms.ClearSelection()
1874	elif c < 0: #only row clicks
1875	if event.ControlDown():
1876	if r in drawAtoms.GetSelectedRows():
1877	drawAtoms.DeselectRow(r)
1878	else:
1879	drawAtoms.SelectRow(r,True)
1880	elif event.ShiftDown():
1881	indxs = drawAtoms.GetSelectedRows()
1882	drawAtoms.ClearSelection()
1883	ibeg = 0
1884	if indxs:
1885	ibeg = indxs[-1]
1886	for row in range(ibeg,r+1):
1887	drawAtoms.SelectRow(row,True)
1888	else:
1889	drawAtoms.ClearSelection()
1890	drawAtoms.SelectRow(r,True)
1891	drawingData['selectedAtoms'] = []
1892	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1893	G2plt.PlotStructure(G2frame,data)
1894
1895	# UpdateDrawAtoms executable code starts here
1896	G2frame.dataFrame.SetStatusText('')
1897	generalData = data['General']
1898	SetupDrawingData()
1899	drawingData = data['Drawing']
1900	cx,ct,cs,ci = drawingData['atomPtrs']
1901	atomData = drawingData['Atoms']
1902	if atomStyle:
1903	for atom in atomData:
1904	atom[cs] = atomStyle
1905	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1906	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1907	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1908	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1909	labelChoice = [' ','type','name','number']
1910	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1911	if generalData['Type'] == 'macromolecular':
1912	colLabels = ['Residue','1-letter','Chain'] + colLabels
1913	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1914	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1915	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1916	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1917	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1918	# elif generalData['Type'] == 'modulated':
1919	# Types += []
1920	# colLabels += []
1921	table = []
1922	rowLabels = []
1923	for i,atom in enumerate(drawingData['Atoms']):
1924	table.append(atom[:colLabels.index('I/A')+1])
1925	rowLabels.append(str(i))
1926
1927	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1928	drawAtoms.SetTable(atomTable, True)
1929	drawAtoms.SetMargins(0,0)
1930	drawAtoms.AutoSizeColumns(True)
1931	drawAtoms.SetColSize(colLabels.index('Style'),80)
1932	drawAtoms.SetColSize(colLabels.index('Color'),50)
1933	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1934	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1935	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1936	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1937	for i,atom in enumerate(drawingData['Atoms']):
1938	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1939	attr.SetReadOnly(True)
1940	attr.SetBackgroundColour(atom[cs+2])
1941	drawAtoms.SetAttr(i,cs+2,attr)
1942	drawAtoms.SetCellValue(i,cs+2,'')
1943	indx = drawingData['selectedAtoms']
1944	if indx:
1945	for r in range(len(atomData)):
1946	if r in indx:
1947	drawAtoms.SelectRow(r)
1948	for c in range(len(colLabels)):
1949	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1950	attr.SetReadOnly(True)
1951	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1952	if colLabels[c] not in ['Style','Label','Color']:
1953	drawAtoms.SetColAttr(c,attr)
1954	if G2frame.dataFrame.PhaseUserSize is None:
1955	G2frame.dataFrame.setSizePosLeft([600,300])
1956	else:
1957	G2frame.dataFrame.Update()
1958
1959	FindBondsDraw()
1960	drawAtoms.ClearSelection()
1961	G2plt.PlotStructure(G2frame,data)
1962
1963	def DrawAtomStyle(event):
1964	indx = drawAtoms.GetSelectedRows()
1965	if indx:
1966	generalData = data['General']
1967	atomData = data['Drawing']['Atoms']
1968	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1969	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1970	if generalData['Type'] == 'macromolecular':
1971	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1972	'backbone','ribbons','schematic']
1973	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1974	if dlg.ShowModal() == wx.ID_OK:
1975	sel = dlg.GetSelection()
1976	parms = styleChoice[sel]
1977	for r in indx:
1978	atomData[r][cs] = parms
1979	drawAtoms.SetCellValue(r,cs,parms)
1980	dlg.Destroy()
1981	FindBondsDraw()
1982	drawAtoms.ClearSelection()
1983	G2plt.PlotStructure(G2frame,data)
1984
1985	def DrawAtomLabel(event):
1986	indx = drawAtoms.GetSelectedRows()
1987	if indx:
1988	generalData = data['General']
1989	atomData = data['Drawing']['Atoms']
1990	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1991	styleChoice = [' ','type','name','number']
1992	if generalData['Type'] == 'macromolecular':
1993	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1994	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1995	if dlg.ShowModal() == wx.ID_OK:
1996	sel = dlg.GetSelection()
1997	parms = styleChoice[sel]
1998	for r in indx:
1999	atomData[r][cs+1] = parms
2000	drawAtoms.SetCellValue(r,cs+1,parms)
2001	dlg.Destroy()
2002	drawAtoms.ClearSelection()
2003	G2plt.PlotStructure(G2frame,data)
2004
2005	def DrawAtomColor(event):
2006
2007	indx = drawAtoms.GetSelectedRows()
2008	if indx:
2009	if len(indx) > 1:
2010	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
2011	else:
2012	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
2013	generalData = data['General']
2014	atomData = data['Drawing']['Atoms']
2015	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2016	atmColors = []
2017	atmTypes = []
2018	for r in indx:
2019	if atomData[r][cs+2] not in atmColors:
2020	atmColors.append(atomData[r][cs+2])
2021	atmTypes.append(atomData[r][ct])
2022	if len(atmColors) > 16:
2023	break
2024	colors = wx.ColourData()
2025	colors.SetChooseFull(True)
2026	dlg = wx.ColourDialog(G2frame)
2027	if dlg.ShowModal() == wx.ID_OK:
2028	for i in range(len(atmColors)):
2029	atmColors[i] = dlg.GetColourData().GetColour()
2030	colorDict = dict(zip(atmTypes,atmColors))
2031	for r in indx:
2032	color = colorDict[atomData[r][ct]]
2033	atomData[r][cs+2] = color
2034	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2035	attr.SetBackgroundColour(color)
2036	drawAtoms.SetAttr(r,cs+2,attr)
2037	data['Drawing']['Atoms'][r][cs+2] = color
2038	drawAtoms.ClearSelection()
2039	dlg.Destroy()
2040	G2frame.dataFrame.SetStatusText('')
2041	G2plt.PlotStructure(G2frame,data)
2042
2043	def ResetAtomColors(event):
2044	generalData = data['General']
2045	atomData = data['Drawing']['Atoms']
2046	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2047	for atom in atomData:
2048	atNum = generalData['AtomTypes'].index(atom[ct])
2049	atom[cs+2] = list(generalData['Color'][atNum])
2050	UpdateDrawAtoms()
2051	drawAtoms.ClearSelection()
2052	G2plt.PlotStructure(G2frame,data)
2053
2054	def SetViewPoint(event):
2055	indx = drawAtoms.GetSelectedRows()
2056	if indx:
2057	atomData = data['Drawing']['Atoms']
2058	cx = data['Drawing']['atomPtrs'][0]
2059	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2060	drawAtoms.ClearSelection() #do I really want to do this?
2061	G2plt.PlotStructure(G2frame,data)
2062
2063	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2064	cx = data['Drawing']['atomPtrs'][0]
2065	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2066	return False
2067	else:
2068	return True
2069
2070	def AddSymEquiv(event):
2071	indx = drawAtoms.GetSelectedRows()
2072	indx.sort()
2073	if indx:
2074	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2075	cx = colLabels.index('x')
2076	cuia = colLabels.index('I/A')
2077	cuij = cuia+2
2078	atomData = data['Drawing']['Atoms']
2079	generalData = data['General']
2080	SGData = generalData['SGData']
2081	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2082	try:
2083	if dlg.ShowModal() == wx.ID_OK:
2084	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2085	Cell = np.array(Cell)
2086	cent = SGData['SGCen'][Cent]
2087	M,T = SGData['SGOps'][Opr]
2088	for ind in indx:
2089	XYZ = np.array(atomData[ind][cx:cx+3])
2090	XYZ = np.inner(M,XYZ)+T
2091	if Inv:
2092	XYZ = -XYZ
2093	XYZ = XYZ+cent+Cell
2094	if Force:
2095	XYZ = G2spc.MoveToUnitCell(XYZ)
2096	if noDuplicate(XYZ,atomData):
2097	atom = copy.copy(atomData[ind])
2098	atom[cx:cx+3] = XYZ
2099	atomOp = atom[cx+3]
2100	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2101	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2102	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2103	if atom[cuia] == 'A':
2104	Uij = atom[cuij:cuij+6]
2105	U = G2spc.Uij2U(Uij)
2106	U = np.inner(np.inner(M,U),M)
2107	Uij = G2spc.U2Uij(U)
2108	atom[cuij:cuij+6] = Uij
2109	atomData.append(atom)
2110	finally:
2111	dlg.Destroy()
2112	UpdateDrawAtoms()
2113	drawAtoms.ClearSelection()
2114	G2plt.PlotStructure(G2frame,data)
2115
2116	def TransformSymEquiv(event):
2117	indx = drawAtoms.GetSelectedRows()
2118	indx.sort()
2119	if indx:
2120	atomData = data['Drawing']['Atoms']
2121	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2122	cx = colLabels.index('x')
2123	cuia = colLabels.index('I/A')
2124	cuij = cuia+2
2125	atomData = data['Drawing']['Atoms']
2126	generalData = data['General']
2127	SGData = generalData['SGData']
2128	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2129	try:
2130	if dlg.ShowModal() == wx.ID_OK:
2131	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2132	Cell = np.array(Cell)
2133	cent = SGData['SGCen'][Cent]
2134	M,T = SGData['SGOps'][Opr]
2135	for ind in indx:
2136	XYZ = np.array(atomData[ind][cx:cx+3])
2137	XYZ = np.inner(M,XYZ)+T
2138	if Inv:
2139	XYZ = -XYZ
2140	XYZ = XYZ+cent+Cell
2141	if Force:
2142	XYZ = G2spc.MoveToUnitCell(XYZ)
2143	atom = atomData[ind]
2144	atom[cx:cx+3] = XYZ
2145	atomOp = atom[cx+3]
2146	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2147	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2148	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2149	if atom[cuia] == 'A':
2150	Uij = atom[cuij:cuij+6]
2151	U = G2spc.Uij2U(Uij)
2152	U = np.inner(np.inner(M,U),M)
2153	Uij = G2spc.U2Uij(U)
2154	atom[cuij:cuij+6] = Uij
2155	data['Drawing']['Atoms'] = atomData
2156	finally:
2157	dlg.Destroy()
2158	UpdateDrawAtoms()
2159	drawAtoms.ClearSelection()
2160	G2plt.PlotStructure(G2frame,data)
2161
2162	def FillCoordSphere(event):
2163	generalData = data['General']
2164	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2165	radii = generalData['BondRadii']
2166	atomTypes = generalData['AtomTypes']
2167	try:
2168	indH = atomTypes.index('H')
2169	radii[indH] = 0.5
2170	except:
2171	pass
2172	indx = drawAtoms.GetSelectedRows()
2173	if indx:
2174	indx.sort()
2175	atomData = data['Drawing']['Atoms']
2176	numAtoms = len(atomData)
2177	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2178	generalData = data['General']
2179	SGData = generalData['SGData']
2180	cellArray = G2lat.CellBlock(1)
2181	wx.BeginBusyCursor()
2182	try:
2183	for ind in indx:
2184	atomA = atomData[ind]
2185	xyzA = np.array(atomA[cx:cx+3])
2186	indA = atomTypes.index(atomA[ct])
2187	for atomB in atomData[:numAtoms]:
2188	indB = atomTypes.index(atomB[ct])
2189	sumR = radii[indA]+radii[indB]
2190	xyzB = np.array(atomB[cx:cx+3])
2191	for xyz in cellArray+xyzB:
2192	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2193	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2194	if noDuplicate(xyz,atomData):
2195	oprB = atomB[cx+3]
2196	C = xyz-xyzB
2197	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2198	newAtom = atomB[:]
2199	newAtom[cx:cx+3] = xyz
2200	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2201	atomData.append(newAtom)
2202	finally:
2203	wx.EndBusyCursor()
2204	data['Drawing']['Atoms'] = atomData
2205	UpdateDrawAtoms()
2206	drawAtoms.ClearSelection()
2207	G2plt.PlotStructure(G2frame,data)
2208
2209	def FillUnitCell(event):
2210	indx = drawAtoms.GetSelectedRows()
2211	indx.sort()
2212	if indx:
2213	atomData = data['Drawing']['Atoms']
2214	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2215	cx = colLabels.index('x')
2216	cuia = colLabels.index('I/A')
2217	cuij = cuia+2
2218	generalData = data['General']
2219	SGData = generalData['SGData']
2220	wx.BeginBusyCursor()
2221	try:
2222	for ind in indx:
2223	atom = atomData[ind]
2224	XYZ = np.array(atom[cx:cx+3])
2225	if atom[cuia] == 'A':
2226	Uij = atom[cuij:cuij+6]
2227	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2228	for item in result:
2229	atom = copy.copy(atomData[ind])
2230	atom[cx:cx+3] = item[0]
2231	atom[cx+3] = str(item[2])+'+' \
2232	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2233	atom[cuij:cuij+6] = item[1]
2234	Opp = G2spc.Opposite(item[0])
2235	for xyz in Opp:
2236	if noDuplicate(xyz,atomData):
2237	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2238	cell = '1'+'+'+ \
2239	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2240	atom[cx:cx+3] = xyz
2241	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2242	atomData.append(atom[:])
2243	else:
2244	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2245	for item in result:
2246	atom = copy.copy(atomData[ind])
2247	atom[cx:cx+3] = item[0]
2248	atom[cx+3] = str(item[1])+'+' \
2249	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2250	Opp = G2spc.Opposite(item[0])
2251	for xyz in Opp:
2252	if noDuplicate(xyz,atomData):
2253	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2254	cell = '1'+'+'+ \
2255	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2256	atom[cx:cx+3] = xyz
2257	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2258	atomData.append(atom[:])
2259	data['Drawing']['Atoms'] = atomData
2260	finally:
2261	wx.EndBusyCursor()
2262	UpdateDrawAtoms()
2263	drawAtoms.ClearSelection()
2264	G2plt.PlotStructure(G2frame,data)
2265
2266	def FindBondsToo(): #works but slow for large structures - keep as reference
2267	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2268	atomData = data['Drawing']['Atoms']
2269	generalData = data['General']
2270	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2271	radii = generalData['BondRadii']
2272	atomTypes = generalData['AtomTypes']
2273	try:
2274	indH = atomTypes.index('H')
2275	radii[indH] = 0.5
2276	except:
2277	pass
2278	for atom in atomData:
2279	atom[-1] = []
2280	Atoms = []
2281	for i,atom in enumerate(atomData):
2282	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2283	for atomA in Atoms:
2284	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2285	for atomB in Atoms:
2286	Dx = atomB[1]-atomA[1]
2287	DX = np.inner(Amat,Dx)
2288	dist = np.sqrt(np.sum(DX**2))
2289	sumR = atomA[3]+atomB[3]
2290	if 0.5 < dist <= 0.85*sumR:
2291	i = atomA[0]
2292	if atomA[2] == 'polyhedra':
2293	atomData[i][-1].append(DX)
2294	elif atomB[1] != 'polyhedra':
2295	j = atomB[0]
2296	atomData[i][-1].append(Dx*atomA[3]/sumR)
2297	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2298
2299	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2300	import numpy.ma as ma
2301	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2302	hydro = data['Drawing']['showHydrogen']
2303	atomData = data['Drawing']['Atoms']
2304	generalData = data['General']
2305	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2306	radii = generalData['BondRadii']
2307	atomTypes = generalData['AtomTypes']
2308	try:
2309	indH = atomTypes.index('H')
2310	radii[indH] = 0.5
2311	except:
2312	pass
2313	for atom in atomData:
2314	atom[-2] = [] #clear out old bonds/polyhedra
2315	atom[-1] = []
2316	Indx = range(len(atomData))
2317	Atoms = []
2318	Styles = []
2319	Radii = []
2320	for atom in atomData:
2321	Atoms.append(np.array(atom[cx:cx+3]))
2322	Styles.append(atom[cs])
2323	try:
2324	if not hydro and atom[ct] == 'H':
2325	Radii.append(0.0)
2326	else:
2327	Radii.append(radii[atomTypes.index(atom[ct])])
2328	except ValueError: #changed atom type!
2329	Radii.append(0.20)
2330	Atoms = np.array(Atoms)
2331	Radii = np.array(Radii)
2332	IASR = zip(Indx,Atoms,Styles,Radii)
2333	for atomA in IASR:
2334	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2335	Dx = Atoms-atomA[1]
2336	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
2337	sumR = atomA[3]+Radii
2338	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2339	i = atomA[0]
2340	for j in IndB[0]:
2341	if Styles[i] == 'polyhedra':
2342	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2343	elif Styles[j] != 'polyhedra' and j > i:
2344	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2345	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2346	if Styles[i] == 'polyhedra':
2347	Bonds = atomData[i][-2]
2348	Faces = []
2349	if len(Bonds) > 2:
2350	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2351	for face in FaceGen:
2352	vol = nl.det(face)
2353	if abs(vol) > 1. or len(Bonds) == 3:
2354	if vol < 0.:
2355	face = [face[0],face[2],face[1]]
2356	face = np.array(face)
2357	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2358	norm = np.cross(face[1]-face[0],face[2]-face[0])
2359	norm /= np.sqrt(np.sum(norm**2))
2360	Faces.append([face,norm])
2361	atomData[i][-1] = Faces
2362
2363	def DrawAtomsDelete(event):
2364	indx = drawAtoms.GetSelectedRows()
2365	indx.sort()
2366	if indx:
2367	atomData = data['Drawing']['Atoms']
2368	indx.reverse()
2369	for ind in indx:
2370	del atomData[ind]
2371	UpdateDrawAtoms()
2372	drawAtoms.ClearSelection()
2373	G2plt.PlotStructure(G2frame,data)
2374	event.StopPropagation()
2375
2376	def OnReloadDrawAtoms(event):
2377	data['Drawing']['Atoms'] = []
2378	UpdateDrawAtoms()
2379	drawAtoms.ClearSelection()
2380	G2plt.PlotStructure(G2frame,data)
2381	event.StopPropagation()
2382
2383	def DrawAtomsDeleteByIDs(IDs):
2384	atomData = data['Drawing']['Atoms']
2385	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2386	indx.reverse()
2387	for ind in indx:
2388	del atomData[ind]
2389
2390	def ChangeDrawAtomsByIDs(colName,IDs,value):
2391	atomData = data['Drawing']['Atoms']
2392	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2393	if colName == 'Name':
2394	col = ct-1
2395	elif colName == 'Type':
2396	col = ct
2397	elif colName == 'I/A':
2398	col = cs
2399	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2400	for ind in indx:
2401	atomData[ind][col] = value
2402
2403	def OnDrawPlane(event):
2404	indx = drawAtoms.GetSelectedRows()
2405	if len(indx) < 4:
2406	print '**** ERROR - need 4+ atoms for plane calculation'
2407	return
2408	PlaneData = {}
2409	drawingData = data['Drawing']
2410	atomData = drawingData['Atoms']
2411	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2412	cx = colLabels.index('x')
2413	cn = colLabels.index('Name')
2414	xyz = []
2415	for i,atom in enumerate(atomData):
2416	if i in indx:
2417	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2418	generalData = data['General']
2419	PlaneData['Name'] = generalData['Name']
2420	PlaneData['Atoms'] = xyz
2421	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2422	G2stMn.BestPlane(PlaneData)
2423
2424	def OnDrawDistVP(event):
2425	# distance to view point
2426	indx = drawAtoms.GetSelectedRows()
2427	if not indx:
2428	print '***** ERROR - no atoms selected'
2429	return
2430	generalData = data['General']
2431	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2432	drawingData = data['Drawing']
2433	viewPt = np.array(drawingData['viewPoint'][0])
2434	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2435	atomDData = drawingData['Atoms']
2436	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2437	cx = colLabels.index('x')
2438	cn = colLabels.index('Name')
2439	for i in indx:
2440	atom = atomDData[i]
2441	Dx = np.array(atom[cx:cx+3])-viewPt
2442	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2443	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2444
2445	def OnDrawDAT(event):
2446	#distance, angle, torsion
2447	indx = drawAtoms.GetSelectedRows()
2448	if len(indx) not in [2,3,4]:
2449	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2450	return
2451	DATData = {}
2452	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2453	drawingData = data['Drawing']
2454	atomData = data['Atoms']
2455	atomDData = drawingData['Atoms']
2456	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2457	cx = colLabels.index('x')
2458	cn = colLabels.index('Name')
2459	cid = colLabels.index('I/A')+8
2460	xyz = []
2461	Oxyz = []
2462	DATData['Natoms'] = len(indx)
2463	for i in indx:
2464	atom = atomDData[i]
2465	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2466	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2467	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2468	DATData['Datoms'] = xyz
2469	DATData['Oatoms'] = Oxyz
2470	generalData = data['General']
2471	DATData['Name'] = generalData['Name']
2472	DATData['SGData'] = generalData['SGData']
2473	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2474	if 'pId' in data:
2475	DATData['pId'] = data['pId']
2476	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2477	G2stMn.DisAglTor(DATData)
2478
2479	################################################################################
2480	#### Draw Options page
2481	################################################################################
2482
2483	def UpdateDrawOptions():
2484	import copy
2485	import wx.lib.colourselect as wcs
2486	def SlopSizer():
2487	def OnCameraPos(event):
2488	drawingData['cameraPos'] = cameraPos.GetValue()
2489	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2490	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2491	G2plt.PlotStructure(G2frame,data)
2492
2493	def OnZclip(event):
2494	drawingData['Zclip'] = Zclip.GetValue()
2495	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2496	G2plt.PlotStructure(G2frame,data)
2497
2498	def OnZstep(event):
2499	try:
2500	step = float(Zstep.GetValue())
2501	if not (0.01 <= step <= 1.0):
2502	raise ValueError
2503	except ValueError:
2504	step = drawingData['Zstep']
2505	drawingData['Zstep'] = step
2506	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2507
2508	def OnMoveZ(event):
2509	move = MoveZ.GetValue()*drawingData['Zstep']
2510	MoveZ.SetValue(0)
2511	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2512	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2513	VD /= np.sqrt(np.sum(VD**2))
2514	VP += move*VD
2515	VP = np.inner(Bmat,VP)
2516	drawingData['viewPoint'][0] = VP
2517	panel = drawOptions.GetChildren()
2518	names = [child.GetName() for child in panel]
2519	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2520	G2plt.PlotStructure(G2frame,data)
2521
2522	def OnVdWScale(event):
2523	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2524	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2525	G2plt.PlotStructure(G2frame,data)
2526
2527	def OnEllipseProb(event):
2528	drawingData['ellipseProb'] = ellipseProb.GetValue()
2529	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2530	G2plt.PlotStructure(G2frame,data)
2531
2532	def OnBallScale(event):
2533	drawingData['ballScale'] = ballScale.GetValue()/100.
2534	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2535	G2plt.PlotStructure(G2frame,data)
2536
2537	def OnBondRadius(event):
2538	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2539	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2540	G2plt.PlotStructure(G2frame,data)
2541
2542	def OnContourLevel(event):
2543	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2544	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2545	G2plt.PlotStructure(G2frame,data)
2546
2547	def OnMapSize(event):
2548	drawingData['mapSize'] = mapSize.GetValue()/10.
2549	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2550	G2plt.PlotStructure(G2frame,data)
2551
2552
2553	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2554	slideSizer = wx.FlexGridSizer(7,2)
2555	slideSizer.AddGrowableCol(1,1)
2556
2557	cameraPosTxt = wx.StaticText(drawOptions,-1,
2558	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2559	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2560	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2561	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2562	cameraPos.SetRange(10,500)
2563	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2564	G2frame.dataDisplay.cameraSlider = cameraPos
2565	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2566
2567	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2568	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2569	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2570	Zclip.SetRange(1,99)
2571	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2572	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2573
2574	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2575	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2576	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2577	style=wx.TE_PROCESS_ENTER)
2578	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2579	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2580	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2581	slideSizer.Add(ZstepSizer)
2582	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2583	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2584	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2585	MoveZ.SetValue(0)
2586	MoveZ.SetRange(-1,1)
2587	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2588	MoveSizer.Add(MoveZ)
2589	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2590
2591	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2592	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2593	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2594	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2595	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2596
2597	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2598	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2599	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2600	ellipseProb.SetRange(1,99)
2601	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2602	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2603
2604	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2605	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2606	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2607	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2608	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2609
2610	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2611	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2612	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2613	bondRadius.SetRange(1,25)
2614	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2615	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2616
2617	if generalData['Map']['rhoMax']:
2618	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2619	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2620	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2621	contourLevel.SetRange(1,100)
2622	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2623	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2624	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2625	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2626	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2627	mapSize.SetRange(1,100)
2628	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2629	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2630
2631	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2632	slopSizer.Add((10,5),0)
2633	slopSizer.SetMinSize(wx.Size(350,10))
2634	return slopSizer
2635
2636	def ShowSizer():
2637
2638	def OnBackColor(event):
2639	drawingData['backColor'] = event.GetValue()
2640	G2plt.PlotStructure(G2frame,data)
2641
2642	def OnShowABC(event):
2643	drawingData['showABC'] = showABC.GetValue()
2644	G2plt.PlotStructure(G2frame,data)
2645
2646	def OnShowUnitCell(event):
2647	drawingData['unitCellBox'] = unitCellBox.GetValue()
2648	G2plt.PlotStructure(G2frame,data)
2649
2650	def OnShowHyd(event):
2651	drawingData['showHydrogen'] = showHydrogen.GetValue()
2652	FindBondsDraw()
2653	G2plt.PlotStructure(G2frame,data)
2654
2655	def OnShowRB(event):
2656	drawingData['showRigidBodies'] = showRB.GetValue()
2657	FindBondsDraw()
2658	G2plt.PlotStructure(G2frame,data)
2659
2660	def OnViewPoint(event):
2661	Obj = event.GetEventObject()
2662	viewPt = Obj.GetValue().split()
2663	try:
2664	VP = [float(viewPt[i]) for i in range(3)]
2665	except (ValueError,IndexError):
2666	VP = drawingData['viewPoint'][0]
2667	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2668	drawingData['viewPoint'][0] = VP
2669	G2plt.PlotStructure(G2frame,data)
2670
2671	def OnViewDir(event):
2672	Obj = event.GetEventObject()
2673	viewDir = Obj.GetValue().split()
2674	try:
2675	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2676	VD = np.array([float(viewDir[i]) for i in range(3)])
2677	VC = np.inner(Amat,VD)
2678	VC /= np.sqrt(np.sum(VC**2))
2679	V = np.array(drawingData['viewDir'])
2680	VB = np.inner(Amat,V)
2681	VB /= np.sqrt(np.sum(VB**2))
2682	VX = np.cross(VC,VB)
2683	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2684	QV = G2mth.AVdeg2Q(A,VX)
2685	Q = drawingData['Quaternion']
2686	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2687	except (ValueError,IndexError):
2688	VD = drawingData['viewDir']
2689	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2690	drawingData['viewDir'] = VD
2691	G2plt.PlotStructure(G2frame,data)
2692
2693	showSizer = wx.BoxSizer(wx.VERTICAL)
2694	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2695	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2696	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2697	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2698	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2699	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2700	VD = drawingData['viewDir']
2701	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2702	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2703	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2704	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2705	G2frame.dataDisplay.viewDir = viewDir
2706	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2707	showSizer.Add(lineSizer)
2708	showSizer.Add((0,5),0)
2709
2710	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2711	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2712	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2713	showABC.SetValue(drawingData['showABC'])
2714	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2715	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2716	VP = drawingData['viewPoint'][0]
2717	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2718	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2719	G2frame.dataDisplay.viewPoint = viewPoint
2720	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2721	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2722	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2723	showSizer.Add(lineSizer)
2724	showSizer.Add((0,5),0)
2725
2726	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2727
2728	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2729	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2730	unitCellBox.SetValue(drawingData['unitCellBox'])
2731	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2732
2733	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2734	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2735	showHydrogen.SetValue(drawingData['showHydrogen'])
2736	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2737
2738	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2739	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2740	showRB.SetValue(drawingData['showRigidBodies'])
2741	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2742
2743	showSizer.Add(line2Sizer)
2744	return showSizer
2745
2746	def RadSizer():
2747
2748	def OnSizeHatoms(event):
2749	try:
2750	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2751	except ValueError:
2752	value = 0.5
2753	drawingData['sizeH'] = value
2754	sizeH.SetValue("%.2f"%(value))
2755	G2plt.PlotStructure(G2frame,data)
2756
2757	def OnRadFactor(event):
2758	try:
2759	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2760	except ValueError:
2761	value = 0.85
2762	drawingData['radiusFactor'] = value
2763	radFactor.SetValue("%.2f"%(value))
2764	FindBondsDraw()
2765	G2plt.PlotStructure(G2frame,data)
2766
2767	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2768	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2769	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2770	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2771	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2772	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2773
2774	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2775	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2776	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2777	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2778	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2779	return radSizer
2780
2781	# UpdateDrawOptions exectable code starts here
2782	generalData = data['General']
2783	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2784	SetupDrawingData()
2785	drawingData = data['Drawing']
2786	if generalData['Type'] == 'nuclear':
2787	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2788	elif generalData['Type'] == 'macromolecular':
2789	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2790
2791	G2frame.dataFrame.SetStatusText('')
2792	if drawOptions.GetSizer():
2793	drawOptions.GetSizer().Clear(True)
2794	mainSizer = wx.BoxSizer(wx.VERTICAL)
2795	mainSizer.Add((5,5),0)
2796	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2797	mainSizer.Add((5,5),0)
2798	mainSizer.Add(SlopSizer(),0)
2799	mainSizer.Add((5,5),0)
2800	mainSizer.Add(ShowSizer(),0,)
2801	mainSizer.Add((5,5),0)
2802	mainSizer.Add(RadSizer(),0,)
2803
2804	drawOptions.SetSizer(mainSizer)
2805	#if G2frame.dataFrame.PhaseUserSize is None:
2806	if True: # Bob wants this tab to always resize -- let's try that.
2807	Size = mainSizer.Fit(G2frame.dataFrame)
2808	# Size[0] = max(Size[0]+35,400) # leave some extra room and don't get too small
2809	Size[0] += 35 #compensate for scroll bar
2810	Size[1] = max(Size[1]+35,350) #compensate for status bar
2811	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2812	G2frame.dataFrame.setSizePosLeft(Size)
2813	else:
2814	Size = G2frame.dataFrame.PhaseUserSize
2815	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2816	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
2817	drawOptions.SetVirtualSize(Size)
2818	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2819	G2frame.dataFrame.Update()
2820	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2821
2822	################################################################################
2823	#### Texture routines
2824	################################################################################
2825
2826	def UpdateTexture():
2827	def SetSHCoef():
2828	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2829	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2830	SHCoeff = textureData['SH Coeff'][1]
2831	for cofName in SHCoeff:
2832	if cofName in cofNames:
2833	newSHCoef[cofName] = SHCoeff[cofName]
2834	return newSHCoef
2835
2836	def OnShOrder(event):
2837	Obj = event.GetEventObject()
2838	textureData['Order'] = int(Obj.GetValue())
2839	textureData['SH Coeff'][1] = SetSHCoef()
2840	wx.CallAfter(UpdateTexture)
2841	G2plt.PlotTexture(G2frame,data)
2842
2843	def OnShModel(event):
2844	Obj = event.GetEventObject()
2845	textureData['Model'] = Obj.GetValue()
2846	textureData['SH Coeff'][1] = SetSHCoef()
2847	wx.CallAfter(UpdateTexture)
2848	G2plt.PlotTexture(G2frame,data)
2849
2850	def OnSHRefine(event):
2851	Obj = event.GetEventObject()
2852	textureData['SH Coeff'][0] = Obj.GetValue()
2853
2854	def OnSHShow(event):
2855	Obj = event.GetEventObject()
2856	textureData['SHShow'] = Obj.GetValue()
2857	wx.CallAfter(UpdateTexture)
2858
2859	def OnProjSel(event):
2860	Obj = event.GetEventObject()
2861	G2frame.Projection = Obj.GetValue()
2862	G2plt.PlotTexture(G2frame,data)
2863
2864	def OnColorSel(event):
2865	Obj = event.GetEventObject()
2866	G2frame.ContourColor = Obj.GetValue()
2867	G2plt.PlotTexture(G2frame,data)
2868
2869	def OnAngRef(event):
2870	Obj = event.GetEventObject()
2871	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2872
2873	def OnAngValue(event):
2874	Obj = event.GetEventObject()
2875	try:
2876	value = float(Obj.GetValue())
2877	except ValueError:
2878	value = textureData[valIndx[Obj.GetId()]][1]
2879	Obj.SetValue('%8.2f'%(value))
2880	textureData[valIndx[Obj.GetId()]][1] = value
2881
2882	def OnODFValue(event):
2883	Obj = event.GetEventObject()
2884	try:
2885	value = float(Obj.GetValue())
2886	except ValueError:
2887	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2888	Obj.SetValue('%8.3f'%(value))
2889	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2890	G2plt.PlotTexture(G2frame,data)
2891
2892	def OnPfType(event):
2893	Obj = event.GetEventObject()
2894	textureData['PlotType'] = Obj.GetValue()
2895	wx.CallAfter(UpdateTexture)
2896	G2plt.PlotTexture(G2frame,data)
2897
2898	def OnPFValue(event):
2899	Obj = event.GetEventObject()
2900	Saxis = Obj.GetValue().split()
2901	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2902	try:
2903	hkl = [int(Saxis[i]) for i in range(3)]
2904	except (ValueError,IndexError):
2905	hkl = textureData['PFhkl']
2906	if not np.any(np.array(hkl)): #can't be all zeros!
2907	hkl = textureData['PFhkl']
2908	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2909	textureData['PFhkl'] = hkl
2910	else:
2911	try:
2912	xyz = [float(Saxis[i]) for i in range(3)]
2913	except (ValueError,IndexError):
2914	xyz = textureData['PFxyz']
2915	if not np.any(np.array(xyz)): #can't be all zeros!
2916	xyz = textureData['PFxyz']
2917	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2918	textureData['PFxyz'] = xyz
2919	G2plt.PlotTexture(G2frame,data)
2920
2921	# UpdateTexture executable starts here
2922	G2frame.dataFrame.SetStatusText('')
2923	generalData = data['General']
2924	SGData = generalData['SGData']
2925	try:
2926	textureData = generalData['SH Texture']
2927	except KeyError: #fix old files!
2928	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2929	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2930	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2931	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2932	if 'SHShow' not in textureData: #another fix
2933	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2934	try: #another fix!
2935	x = textureData['PlotType']
2936	except KeyError:
2937	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2938	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2939	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2940	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2941	G2frame.dataFrame.RefineTexture.Enable(True)
2942	shAngles = ['omega','chi','phi']
2943	if Texture.GetSizer():
2944	Texture.GetSizer().Clear(True)
2945	mainSizer = wx.BoxSizer(wx.VERTICAL)
2946	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2947	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2948	titleSizer.Add(wx.StaticText(Texture,-1,
2949	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2950	0,wx.ALIGN_CENTER_VERTICAL)
2951	mainSizer.Add(titleSizer,0)
2952	mainSizer.Add((0,5),0)
2953	shSizer = wx.FlexGridSizer(1,6,5,5)
2954	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2955	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2956	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2957	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2958	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2959	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2960	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2961	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2962	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2963	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2964	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2965	shRef.SetValue(textureData['SH Coeff'][0])
2966	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2967	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2968	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2969	shShow.SetValue(textureData['SHShow'])
2970	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2971	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2972	mainSizer.Add(shSizer,0,0)
2973	mainSizer.Add((0,5),0)
2974	PTSizer = wx.FlexGridSizer(2,4,5,5)
2975	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2976	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2977	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2978	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2979	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2980	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2981	if 'Axial' not in textureData['PlotType']:
2982	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2983	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2984	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2985	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2986	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2987	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2988	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2989	PH = textureData['PFhkl']
2990	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2991	else:
2992	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2993	PX = textureData['PFxyz']
2994	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2995	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2996	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2997	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2998	if 'Axial' not in textureData['PlotType']:
2999	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
3000	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3001	choice.sort()
3002	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
3003	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3004	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
3005	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
3006	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
3007	mainSizer.Add((0,5),0)
3008	if textureData['SHShow']:
3009	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
3010	mainSizer.Add((0,5),0)
3011	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3012	ODFIndx = {}
3013	ODFkeys = textureData['SH Coeff'][1].keys()
3014	ODFkeys.sort()
3015	for item in ODFkeys:
3016	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
3017	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
3018	ODFIndx[ODFval.GetId()] = item
3019	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3020	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3021	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3022	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
3023	mainSizer.Add((0,5),0)
3024	mainSizer.Add((0,5),0)
3025	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
3026	mainSizer.Add((0,5),0)
3027	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3028	angIndx = {}
3029	valIndx = {}
3030	for item in ['Sample omega','Sample chi','Sample phi']:
3031	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3032	angRef.SetValue(textureData[item][0])
3033	angIndx[angRef.GetId()] = item
3034	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3035	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3036	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3037	valIndx[angVal.GetId()] = item
3038	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3039	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3040	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3041	angSizer.Add((5,0),0)
3042	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3043	Texture.SetSizer(mainSizer,True)
3044	if G2frame.dataFrame.PhaseUserSize is None:
3045	mainSizer.Fit(G2frame.dataFrame)
3046	Size = mainSizer.GetMinSize()
3047	Size[0] += 40
3048	Size[1] = max(Size[1],250) + 35
3049	Texture.SetSize(Size)
3050	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3051	Size[1] = min(Size[1],450)
3052	G2frame.dataFrame.setSizePosLeft(Size)
3053	else:
3054	Size = G2frame.dataFrame.PhaseUserSize
3055	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3056	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3057	G2frame.dataFrame.Update()
3058	################################################################################
3059	##### DData routines - GUI stuff in GSASIIddataGUI.py
3060	################################################################################
3061
3062	def OnHklfAdd(event):
3063	UseList = data['Histograms']
3064	keyList = UseList.keys()
3065	TextList = []
3066	if G2frame.PatternTree.GetCount():
3067	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3068	while item:
3069	name = G2frame.PatternTree.GetItemText(item)
3070	if name not in keyList and 'HKLF' in name:
3071	TextList.append(name)
3072	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3073	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3074	try:
3075	if dlg.ShowModal() == wx.ID_OK:
3076	result = dlg.GetSelections()
3077	for i in result:
3078	histoName = TextList[i]
3079	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3080	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3081	'Extinction':['Lorentzian','None',
3082	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3083	wx.BeginBusyCursor()
3084	UpdateHKLFdata(histoName)
3085	wx.EndBusyCursor()
3086	data['Histograms'] = UseList
3087	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3088	finally:
3089	dlg.Destroy()
3090
3091	def UpdateHKLFdata(histoName):
3092	generalData = data['General']
3093	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3094	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3095	SGData = generalData['SGData']
3096	Cell = generalData['Cell'][1:7]
3097	G,g = G2lat.cell2Gmat(Cell)
3098	for ref in reflData:
3099	H = ref[:3]
3100	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3101	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3102	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3103
3104	def OnPwdrAdd(event):
3105	generalData = data['General']
3106	SGData = generalData['SGData']
3107	UseList = data['Histograms']
3108	newList = []
3109	NShkl = len(G2spc.MustrainNames(SGData))
3110	NDij = len(G2spc.HStrainNames(SGData))
3111	keyList = UseList.keys()
3112	TextList = ['All PWDR']
3113	if G2frame.PatternTree.GetCount():
3114	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3115	while item:
3116	name = G2frame.PatternTree.GetItemText(item)
3117	if name not in keyList and 'PWDR' in name:
3118	TextList.append(name)
3119	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3120	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3121	try:
3122	if dlg.ShowModal() == wx.ID_OK:
3123	result = dlg.GetSelections()
3124	for i in result: newList.append(TextList[i])
3125	if 'All PWDR' in newList:
3126	newList = TextList[1:]
3127	for histoName in newList:
3128	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3129	UseList[histoName] = {'Histogram':histoName,'Show':False,
3130	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3131	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3132	[1.,1.,1.,0.,0.,0.],6*[False,]],
3133	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3134	NShkl[0.01,],NShkl[False,]],
3135	'HStrain':[NDij[0.0,],NDij[False,]],
3136	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3137	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3138	refList[generalData['Name']] = []
3139	data['Histograms'] = UseList
3140	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3141	finally:
3142	dlg.Destroy()
3143
3144	def OnDataDelete(event):
3145	UseList = data['Histograms']
3146	keyList = ['All',]+UseList.keys()
3147	keyList.sort()
3148	DelList = []
3149	if UseList:
3150	DelList = []
3151	dlg = wx.MultiChoiceDialog(G2frame,
3152	'Which histogram to delete from this phase?', 'Delete histogram',
3153	keyList, wx.CHOICEDLG_STYLE)
3154	try:
3155	if dlg.ShowModal() == wx.ID_OK:
3156	result = dlg.GetSelections()
3157	for i in result:
3158	DelList.append(keyList[i])
3159	if 'All' in DelList:
3160	DelList = keyList[1:]
3161	for i in DelList:
3162	del UseList[i]
3163	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3164	finally:
3165	dlg.Destroy()
3166
3167	################################################################################
3168	##### Rigid bodies
3169	################################################################################
3170
3171	def FillRigidBodyGrid(refresh=True):
3172	'''Fill the Rigid Body Phase information tab page.
3173	Note that the page is a ScrolledWindow, not a Grid
3174	'''
3175	def OnThermSel(event): #needs to be seen by VecRbSizer!
3176	Obj = event.GetEventObject()
3177	RBObj = Indx[Obj.GetId()]
3178	val = Obj.GetValue()
3179	if val == 'Uiso':
3180	RBObj['ThermalMotion'][0] = 'Uiso'
3181	elif val == 'T':
3182	RBObj['ThermalMotion'][0] = 'T'
3183	elif val == 'TL':
3184	RBObj['ThermalMotion'][0] = 'TL'
3185	elif val == 'TLS':
3186	RBObj['ThermalMotion'][0] = 'TLS'
3187	wx.CallAfter(FillRigidBodyGrid,True)
3188
3189	def ThermDataSizer(RBObj):
3190
3191	def OnThermval(event):
3192	Obj = event.GetEventObject()
3193	item = Indx[Obj.GetId()]
3194	try:
3195	val = float(Obj.GetValue())
3196	RBObj['ThermalMotion'][1][item] = val
3197	except ValueError:
3198	pass
3199	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3200	G2plt.PlotStructure(G2frame,data)
3201
3202	def OnTLSRef(event):
3203	Obj = event.GetEventObject()
3204	item = Indx[Obj.GetId()]
3205	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3206
3207	thermSizer = wx.FlexGridSizer(1,9,5,5)
3208	model = RBObj['ThermalMotion']
3209	if model[0] == 'Uiso':
3210	names = ['Uiso',]
3211	elif 'T' in model[0]:
3212	names = ['T11','T22','T33','T12','T13','T23']
3213	if 'L' in model[0]:
3214	names += ['L11','L22','L33','L12','L13','L23']
3215	if 'S' in model[0]:
3216	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3217	for i,name in enumerate(names):
3218	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3219	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3220	style=wx.TE_PROCESS_ENTER)
3221	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3222	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3223	Indx[thermVal.GetId()] = i
3224	thermSizer.Add(thermVal)
3225	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3226	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3227	Tcheck.SetValue(model[2][i])
3228	Indx[Tcheck.GetId()] = i
3229	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3230	return thermSizer
3231
3232	def LocationSizer(RBObj,rbType):
3233
3234	def OnOrigRef(event):
3235	RBObj['Orig'][1] = Ocheck.GetValue()
3236
3237	def OnOrienRef(event):
3238	RBObj['Orient'][1] = Qcheck.GetValue()
3239
3240	def OnOrigX(event):
3241	Obj = event.GetEventObject()
3242	item = Indx[Obj.GetId()]
3243	try:
3244	val = float(Obj.GetValue())
3245	RBObj['Orig'][0][item] = val
3246	Obj.SetValue('%8.5f'%(val))
3247	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3248	for i,id in enumerate(RBObj['Ids']):
3249	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3250	data['Drawing']['Atoms'] = []
3251	UpdateDrawAtoms(atomStyle)
3252	G2plt.PlotStructure(G2frame,data)
3253	except ValueError:
3254	pass
3255
3256	def OnOrien(event):
3257	Obj = event.GetEventObject()
3258	item = Indx[Obj.GetId()]
3259	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3260	V = np.inner(Bmat,V)
3261	try:
3262	val = float(Obj.GetValue())
3263	if item:
3264	V[item-1] = val
3265	else:
3266	A = val
3267	Obj.SetValue('%8.5f'%(val))
3268	V = np.inner(Amat,V)
3269	Q = G2mth.AVdeg2Q(A,V)
3270	if not any(Q):
3271	raise ValueError
3272	RBObj['Orient'][0] = Q
3273	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3274	for i,id in enumerate(RBObj['Ids']):
3275	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3276	data['Drawing']['Atoms'] = []
3277	UpdateDrawAtoms(atomStyle)
3278	G2plt.PlotStructure(G2frame,data)
3279	except ValueError:
3280	pass
3281
3282	topSizer = wx.FlexGridSizer(2,6,5,5)
3283	Orig = RBObj['Orig'][0]
3284	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3285	Orien = [Orien,]
3286	Orien.extend(OrienV/nl.norm(OrienV))
3287	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3288	for ix,x in enumerate(Orig):
3289	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3290	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3291	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3292	Indx[origX.GetId()] = ix
3293	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3294	topSizer.Add((5,0),)
3295	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3296	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3297	Ocheck.SetValue(RBObj['Orig'][1])
3298	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3299	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3300	for ix,x in enumerate(Orien):
3301	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3302	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3303	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3304	Indx[orien.GetId()] = ix
3305	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3306	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3307	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3308	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3309	Qcheck.SetValue(RBObj['Orient'][1])
3310	topSizer.Add(Qcheck)
3311	return topSizer
3312
3313	def ResrbSizer(RBObj):
3314	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3315
3316	def OnTorsionRef(event):
3317	Obj = event.GetEventObject()
3318	item = Indx[Obj.GetId()]
3319	RBObj['Torsions'][item][1] = Obj.GetValue()
3320
3321	def OnTorsion(event):
3322	Obj = event.GetEventObject()
3323	item = Indx[Obj.GetId()]
3324	try:
3325	val = float(Obj.GetValue())
3326	RBObj['Torsions'][item][0] = val
3327	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3328	for i,id in enumerate(RBObj['Ids']):
3329	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3330	except ValueError:
3331	pass
3332	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3333	data['Drawing']['Atoms'] = []
3334	UpdateDrawAtoms(atomStyle)
3335	drawAtoms.ClearSelection()
3336	G2plt.PlotStructure(G2frame,data)
3337
3338	def OnDelResRB(event):
3339	Obj = event.GetEventObject()
3340	RBId = Indx[Obj.GetId()]
3341	RBData['Residue'][RBId]['useCount'] -= 1
3342	RBObjs = data['RBModels']['Residue']
3343	for rbObj in RBObjs:
3344	if RBId == rbObj['RBId']:
3345	data['RBModels']['Residue'].remove(rbObj)
3346	G2plt.PlotStructure(G2frame,data)
3347	wx.CallAfter(FillRigidBodyGrid,True)
3348
3349	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3350	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3351	topLine = wx.BoxSizer(wx.HORIZONTAL)
3352	topLine.Add(wx.StaticText(RigidBodies,-1,
3353	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3354	rbId = RBObj['RBId']
3355	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3356	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3357	Indx[delRB.GetId()] = rbId
3358	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3359	resrbSizer.Add(topLine)
3360	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3361	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3362	torSizer = wx.FlexGridSizer(1,6,5,5)
3363	for itors,tors in enumerate(RBObj['Torsions']):
3364	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3365	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3366	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3367	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3368	Indx[torsTxt.GetId()] = itors
3369	torSizer.Add(torsTxt)
3370	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3371	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3372	torCheck.SetValue(tors[1])
3373	Indx[torCheck.GetId()] = itors
3374	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3375	resrbSizer.Add(torSizer)
3376	tchoice = ['None','Uiso','T','TL','TLS']
3377	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3378	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3379	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3380	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3381	Indx[thermSel.GetId()] = RBObj
3382	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3383	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3384	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3385	resrbSizer.Add(thermSizer)
3386	if RBObj['ThermalMotion'][0] != 'None':
3387	resrbSizer.Add(ThermDataSizer(RBObj))
3388	return resrbSizer
3389
3390	def VecrbSizer(RBObj):
3391	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3392
3393	def OnDelVecRB(event):
3394	Obj = event.GetEventObject()
3395	RBId = Indx[Obj.GetId()]
3396	RBData['Vector'][RBId]['useCount'] -= 1
3397	RBObjs = data['RBModels']['Vector']
3398	for rbObj in RBObjs:
3399	if RBId == rbObj['RBId']:
3400	data['RBModels']['Vector'].remove(rbObj)
3401	G2plt.PlotStructure(G2frame,data)
3402	wx.CallAfter(FillRigidBodyGrid,True)
3403
3404	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3405	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3406	topLine = wx.BoxSizer(wx.HORIZONTAL)
3407	topLine.Add(wx.StaticText(RigidBodies,-1,
3408	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3409	rbId = RBObj['RBId']
3410	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3411	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3412	Indx[delRB.GetId()] = rbId
3413	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3414	vecrbSizer.Add(topLine)
3415	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3416	tchoice = ['None','Uiso','T','TL','TLS']
3417	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3418	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3419	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3420	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3421	Indx[thermSel.GetId()] = RBObj
3422	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3423	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3424	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3425	vecrbSizer.Add(thermSizer)
3426	if RBObj['ThermalMotion'][0] != 'None':
3427	vecrbSizer.Add(ThermDataSizer(RBObj))
3428	return vecrbSizer
3429
3430	# FillRigidBodyGrid executable code starts here
3431	if refresh:
3432	RigidBodies.DestroyChildren()
3433	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3434	general = data['General']
3435	cx = general['AtomPtrs'][0]
3436	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3437	RBData = G2frame.PatternTree.GetItemPyData(
3438	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3439	Indx = {}
3440	atomStyle = 'balls & sticks'
3441	if 'macro' in general['Type']:
3442	atomStyle = 'sticks'
3443	G2frame.dataFrame.SetStatusText('')
3444	mainSizer = wx.BoxSizer(wx.VERTICAL)
3445	if not data['RBModels']:
3446	mainSizer.Add((5,5),0)
3447	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3448	mainSizer.Add((5,5),0)
3449	if 'Residue' in data['RBModels']:
3450	mainSizer.Add((5,5),0)
3451	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3452	mainSizer.Add((5,5),0)
3453	for RBObj in data['RBModels']['Residue']:
3454	mainSizer.Add(ResrbSizer(RBObj))
3455	if 'Vector' in data['RBModels']:
3456	mainSizer.Add((5,5),0)
3457	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3458	mainSizer.Add((5,5),0)
3459	for RBObj in data['RBModels']['Vector']:
3460	mainSizer.Add(VecrbSizer(RBObj))
3461
3462	RigidBodies.SetSizer(mainSizer)
3463	if G2frame.dataFrame.PhaseUserSize is None:
3464	mainSizer.FitInside(G2frame.dataFrame)
3465	Size = mainSizer.GetMinSize()
3466	Size[0] += 40
3467	Size[1] = max(Size[1],290) + 35
3468	RigidBodies.SetSize(Size)
3469	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3470	Size[1] = min(Size[1],450)
3471	G2frame.dataFrame.setSizePosLeft(Size)
3472	else:
3473	Size = G2frame.dataFrame.PhaseUserSize
3474	RigidBodies.SetSize(Size)
3475	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3476	G2frame.dataFrame.Update()
3477
3478	def OnRBCopyParms(event):
3479	RBObjs = []
3480	for rbType in ['Vector','Residue']:
3481	RBObjs += data['RBModels'].get(rbType,[])
3482	if not len(RBObjs):
3483	print '** ERROR - no rigid bodies defined **'
3484	return
3485	if len(RBObjs) == 1:
3486	print '** INFO - only one rigid body defined; nothing to copy to **'
3487	return
3488	Source = []
3489	sourceRB = {}
3490	for RBObj in RBObjs:
3491	Source.append(RBObj['RBname'])
3492	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3493	if dlg.ShowModal() == wx.ID_OK:
3494	sel = dlg.GetSelection()
3495	name = Source[sel]
3496	for item in ['Orig','Orient','ThermalMotion']:
3497	sourceRB.update({item:RBObjs[sel][item],})
3498	dlg.Destroy()
3499	if not sourceRB:
3500	return
3501	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3502	if dlg.ShowModal() == wx.ID_OK:
3503	sel = dlg.GetSelections()
3504	for x in sel:
3505	RBObjs[x].update(copy.copy(sourceRB))
3506	G2plt.PlotStructure(G2frame,data)
3507	wx.CallAfter(FillRigidBodyGrid(True))
3508
3509	def OnRBAssign(event):
3510
3511	G2frame.dataFrame.SetStatusText('')
3512	RBData = G2frame.PatternTree.GetItemPyData(
3513	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3514	rbNames = {}
3515	for rbVec in RBData['Vector']:
3516	if rbVec != 'AtInfo':
3517	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3518	for rbRes in RBData['Residue']:
3519	if rbRes != 'AtInfo':
3520	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3521	if not rbNames:
3522	print '** ERROR - no rigid bodies defined **'
3523	return
3524	general = data['General']
3525	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3526	cx,ct = general['AtomPtrs'][:2]
3527	atomData = data['Atoms']
3528	Indx = {}
3529	atInd = [-1,-1,-1]
3530	data['testRBObj'] = {}
3531
3532	def Draw():
3533
3534	def OnOk(event):
3535	rbType = data['testRBObj']['rbType']
3536	RBObjs = data['RBModels'].get(rbType,[])
3537	rbObj = data['testRBObj']['rbObj']
3538	rbId = rbObj['RBId']
3539	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3540	Ids = []
3541	dmax = 0.0
3542	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3543	for xyz in newXYZ:
3544	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3545	dmax = max(dmax,np.min(dist))
3546	id = np.argmin(dist)
3547	Ids.append(atomData[id][-1])
3548	atomData[id][cx:cx+3] = xyz
3549	if dmax > 0.5:
3550	print '** WARNING - some atoms not found or misidentified **'
3551	print '** check torsion angles & try again **'
3552	OkBtn.SetLabel('Not Ready')
3553	OkBtn.Enable(False)
3554	return
3555	rbObj['Ids'] = Ids
3556	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3557	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3558	RBObjs.append(rbObj)
3559	data['RBModels'][rbType] = RBObjs
3560	RBData[rbType][rbId]['useCount'] += 1
3561	del data['testRBObj']
3562	G2plt.PlotStructure(G2frame,data)
3563	FillRigidBodyGrid(True)
3564
3565	def OnCancel(event):
3566	del data['testRBObj']
3567	FillRigidBodyGrid(True)
3568
3569	def OnRBSel(event):
3570	selection = rbSel.GetValue()
3571	rbType,rbId = rbNames[selection]
3572	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3573	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3574	data['testRBObj']['rbType'] = rbType
3575	data['testRBObj']['rbData'] = RBData
3576	data['testRBObj']['Sizers'] = {}
3577	rbRef = RBData[rbType][rbId]['rbRef']
3578	data['testRBObj']['rbRef'] = rbRef
3579	refType = []
3580	refName = []
3581	for ref in rbRef[:3]:
3582	reftype = data['testRBObj']['rbAtTypes'][ref]
3583	refType.append(reftype)
3584	refName.append(reftype+' '+str(rbRef[0]))
3585	atNames,AtNames = fillAtNames(refType,atomData,ct)
3586	data['testRBObj']['atNames'] = atNames
3587	data['testRBObj']['AtNames'] = AtNames
3588	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3589	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3590	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3591	data['testRBObj']['torAtms'] = []
3592	for item in RBData[rbType][rbId].get('rbSeq',[]):
3593	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3594	data['testRBObj']['torAtms'].append([-1,-1,-1])
3595	Draw()
3596
3597	def fillAtNames(refType,atomData,ct):
3598	atNames = [{},{},{}]
3599	AtNames = {}
3600	for iatm,atom in enumerate(atomData):
3601	AtNames[atom[ct-1]] = iatm
3602	for i,reftype in enumerate(refType):
3603	if atom[ct] == reftype:
3604	atNames[i][atom[ct-1]] = iatm
3605	return atNames,AtNames
3606
3607	def OnAtOrigPick(event):
3608	Obj = event.GetEventObject()
3609	item = Indx[Obj.GetId()]
3610	atName = Obj.GetValue()
3611	rbType = data['testRBObj']['rbType']
3612	atInd[0] = atNames[item][atName]
3613	if 'Vector' in rbType:
3614	rbObj = data['testRBObj']['rbObj']
3615	rbId = rbObj['RBId']
3616	rbRef = data['testRBObj']['rbRef']
3617	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3618	nref = atNames[item][atName]
3619	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3620	Nxyz = np.array(atomData[nref][cx:cx+3])
3621	Orig = Nxyz-Oxyz
3622	data['testRBObj']['rbObj']['Orig'][0] = Orig
3623	else:
3624	Orig = atomData[atNames[item][atName]][cx:cx+3]
3625	data['testRBObj']['rbObj']['Orig'][0] = Orig
3626	for x,item in zip(Orig,Xsizers):
3627	item.SetLabel('%10.5f'%(x))
3628	G2plt.PlotStructure(G2frame,data)
3629
3630	def OnAtQPick(event):
3631	Obj = event.GetEventObject()
3632	item = Indx[Obj.GetId()]
3633	atName = Obj.GetValue()
3634	atInd[item] = atNames[item][atName]
3635	if any([x<0 for x in atInd]):
3636	return
3637	OkBtn.SetLabel('OK')
3638	OkBtn.Enable(True)
3639	rbType = data['testRBObj']['rbType']
3640	rbObj = data['testRBObj']['rbObj']
3641	rbId = rbObj['RBId']
3642	rbRef = data['testRBObj']['rbRef']
3643	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3644	rbOrig = rbXYZ[rbRef[0]]
3645	VAR = rbXYZ[rbRef[1]]-rbOrig
3646	VBR = rbXYZ[rbRef[2]]-rbOrig
3647	if rbType == 'Vector':
3648	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3649	else:
3650	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3651	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3652	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3653	VCC = np.cross(VAR,VAC)
3654	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3655	VAR = G2mth.prodQVQ(QuatA,VAR)
3656	VBR = G2mth.prodQVQ(QuatA,VBR)
3657	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3658	QuatC = G2mth.prodQQ(QuatB,QuatA)
3659	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3660	for x,item in zip(QuatC,Osizers):
3661	item.SetLabel('%10.4f'%(x))
3662	if rbType == 'Vector':
3663	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3664	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3665	Orig = Nxyz-Oxyz
3666	data['testRBObj']['rbObj']['Orig'][0] = Orig
3667	for x,item in zip(Orig,Xsizers):
3668	item.SetLabel('%10.5f'%(x))
3669	G2plt.PlotStructure(G2frame,data)
3670
3671	def OnTorAngle(event):
3672	OkBtn.SetLabel('OK')
3673	OkBtn.Enable(True)
3674	Obj = event.GetEventObject()
3675	[tor,torSlide] = Indx[Obj.GetId()]
3676	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3677	try:
3678	value = float(Obj.GetValue())
3679	except ValueError:
3680	value = Tors[0]
3681	Tors[0] = value
3682	Obj.SetValue('%8.3f'%(value))
3683	torSlide.SetValue(int(value*10))
3684	G2plt.PlotStructure(G2frame,data)
3685
3686	def OnTorSlide(event):
3687	OkBtn.SetLabel('OK')
3688	OkBtn.Enable(True)
3689	Obj = event.GetEventObject()
3690	tor,ang = Indx[Obj.GetId()]
3691	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3692	val = float(Obj.GetValue())/10.
3693	Tors[0] = val
3694	ang.SetValue('%8.3f'%(val))
3695	G2plt.PlotStructure(G2frame,data)
3696
3697	if len(data['testRBObj']):
3698	G2plt.PlotStructure(G2frame,data)
3699
3700	RigidBodies.DestroyChildren()
3701	mainSizer = wx.BoxSizer(wx.VERTICAL)
3702	mainSizer.Add((5,5),0)
3703	if data['testRBObj']:
3704	Xsizers = []
3705	Osizers = []
3706	rbObj = data['testRBObj']['rbObj']
3707	rbName = rbObj['RBname']
3708	rbId = rbObj['RBId']
3709	Orig = rbObj['Orig'][0]
3710	Orien = rbObj['Orient'][0]
3711	rbRef = data['testRBObj']['rbRef']
3712	Torsions = rbObj['Torsions']
3713	refName = []
3714	for ref in rbRef:
3715	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3716	atNames = data['testRBObj']['atNames']
3717	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3718	0,wx.ALIGN_CENTER_VERTICAL)
3719	mainSizer.Add((5,5),0)
3720	OriSizer = wx.FlexGridSizer(1,5,5,5)
3721	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3722	for ix,x in enumerate(Orig):
3723	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3724	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3725	Xsizers.append(origX)
3726	OriSizer.Add((5,0),)
3727	if len(atomData):
3728	choice = atNames[0].keys()
3729	choice.sort()
3730	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3731	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3732	for ix,x in enumerate(Orien):
3733	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3734	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3735	Osizers.append(orien)
3736	data['testRBObj']['Sizers']['Osizers'] = Osizers
3737	mainSizer.Add(OriSizer)
3738	mainSizer.Add((5,5),0)
3739	RefSizer = wx.FlexGridSizer(1,7,5,5)
3740	if len(atomData):
3741	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3742	for i in [0,1,2]:
3743	choice = ['',]+atNames[i].keys()
3744	choice.sort()
3745	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3746	atPick = wx.ComboBox(RigidBodies,-1,value='',
3747	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3748	if i:
3749	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3750	else:
3751	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3752	Indx[atPick.GetId()] = i
3753	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3754	mainSizer.Add(RefSizer)
3755	mainSizer.Add((5,5),0)
3756	if Torsions:
3757	AtNames = data['testRBObj']['AtNames']
3758	rbAtTypes = data['testRBObj']['rbAtTypes']
3759	rbSeq = RBData['Residue'][rbId]['rbSeq']
3760	TorSizer = wx.FlexGridSizer(1,4)
3761	TorSizer.AddGrowableCol(1,1)
3762	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3763	torName = ''
3764	for item in [seq[0],seq[1],seq[3][0]]:
3765	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3766	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3767	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3768	torSlide.SetRange(0,3600)
3769	torSlide.SetValue(int(torsion[0]*10.))
3770	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3771	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3772	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3773	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3774	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3775	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3776	Indx[torSlide.GetId()] = [t,ang]
3777	Indx[ang.GetId()] = [t,torSlide]
3778	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3779	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3780	else:
3781	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3782	else:
3783	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3784	mainSizer.Add((5,5),0)
3785	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3786	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3787	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3788	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3789	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3790	topSizer.Add((5,5),0)
3791	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3792	mainSizer.Add(topSizer)
3793
3794	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3795	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3796	OkBtn.Enable(False)
3797	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3798	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3799	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3800	btnSizer.Add((20,20),1)
3801	btnSizer.Add(OkBtn)
3802	btnSizer.Add(CancelBtn)
3803	btnSizer.Add((20,20),1)
3804	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3805	RigidBodies.SetSizer(mainSizer)
3806	Size = mainSizer.Fit(RigidBodies)
3807	Size[0] += 40
3808	Size[1] = min(max(Size[1],290) + 35,560)
3809	RigidBodies.SetSize(Size)
3810	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3811	G2frame.dataFrame.setSizePosLeft(Size)
3812	Draw()
3813
3814	def OnAutoFindResRB(event):
3815	RBData = G2frame.PatternTree.GetItemPyData(
3816	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3817	rbKeys = RBData['Residue'].keys()
3818	rbKeys.remove('AtInfo')
3819	if not len(rbKeys):
3820	print '** ERROR - no residue rigid bodies are defined **'
3821	return
3822	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3823	RBIds = dict(zip(RBNames,rbKeys))
3824	general = data['General']
3825	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3826	Atoms = data['Atoms']
3827	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3828	if 'macro' not in general['Type']:
3829	print '** ERROR - this phase is not a macromolecule **'
3830	return
3831	if not len(Atoms):
3832	print '** ERROR - this phase has no atoms **'
3833	return
3834	RBObjs = []
3835	cx,ct = general['AtomPtrs'][:2]
3836	iatm = 0
3837	wx.BeginBusyCursor()
3838	try:
3839	while iatm < len(Atoms):
3840	atom = Atoms[iatm]
3841	res = atom[1].strip()
3842	numChain = ' %s %s'%(atom[0],atom[2])
3843	if res not in RBIds or atom[ct-1] == 'OXT':
3844	iatm += 1
3845	continue #skip for OXT, water molecules, etc.
3846	rbRes = RBData['Residue'][RBIds[res]]
3847	rbRef = rbRes['rbRef']
3848	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3849	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3850	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3851	rbAtoms = []
3852	rbIds = []
3853	for iratm in range(len(rbRes['atNames'])):
3854	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3855	rbIds.append(Atoms[iatm][20])
3856	iatm += 1 #puts this at beginning of next residue?
3857	Orig = rbAtoms[rbRef[0]]
3858	rbObj['RBId'] = RBIds[res]
3859	rbObj['Ids'] = rbIds
3860	rbObj['Orig'] = [Orig,False]
3861	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3862	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3863	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3864	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3865	VCC = np.cross(VAR,VAC)
3866	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3867	VAR = G2mth.prodQVQ(QuatA,VAR)
3868	VBR = G2mth.prodQVQ(QuatA,VBR)
3869	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3870	QuatC = G2mth.prodQQ(QuatB,QuatA)
3871	rbObj['Orient'] = [QuatC,' ']
3872	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3873	SXYZ = []
3874	TXYZ = []
3875	rbObj['Torsions'] = []
3876	for i,xyz in enumerate(rbRes['rbXYZ']):
3877	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3878	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3879	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3880	VBR = SXYZ[Oatm]-SXYZ[Patm]
3881	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3882	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3883	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3884	ang = 180.*D/np.pi
3885	rbObj['Torsions'].append([ang,False])
3886	for ride in Riders:
3887	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3888	rbRes['useCount'] += 1
3889	RBObjs.append(rbObj)
3890	data['RBModels']['Residue'] = RBObjs
3891	for RBObj in RBObjs:
3892	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3893	for i,id in enumerate(RBObj['Ids']):
3894	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3895	finally:
3896	wx.EndBusyCursor()
3897	wx.CallAfter(FillRigidBodyGrid,True)
3898
3899	def OnRBRemoveAll(event):
3900	data['RBModels']['Residue'] = []
3901	data['RBModels']['Vector'] = []
3902	RBData = G2frame.PatternTree.GetItemPyData(
3903	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3904	for RBType in ['Vector','Residue']:
3905	for rbId in RBData[RBType]:
3906	RBData[RBType][rbId]['useCount'] = 0
3907	FillRigidBodyGrid(True)
3908
3909	def OnGlobalResRBRef(event):
3910	RBObjs = data['RBModels']['Residue']
3911	names = ['Origin','Orient. angle','Full Orient.']
3912	nTor = 0
3913	for rbObj in RBObjs:
3914	nTor = max(nTor,len(rbObj['Torsions']))
3915	names += ['Torsion '+str(i) for i in range(nTor)]
3916	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3917	if dlg.ShowModal() == wx.ID_OK:
3918	sel = dlg.GetSelections()
3919	parms = []
3920	for x in sel:
3921	parms.append(names[x])
3922	wx.BeginBusyCursor()
3923	try:
3924	for rbObj in RBObjs:
3925	if 'Origin' in parms:
3926	rbObj['Orig'][1] = True
3927	else:
3928	rbObj['Orig'][1] = False
3929	if 'Full Orient.' in parms:
3930	rbObj['Orient'][1] = 'AV'
3931	elif 'Orient. angle' in parms:
3932	rbObj['Orient'][1] = 'A'
3933	else:
3934	rbObj['Orient'][1] = ' '
3935	for i in range(len(rbObj['Torsions'])):
3936	if 'Torsion '+str(i) in parms:
3937	rbObj['Torsions'][i][1] = True
3938	else:
3939	rbObj['Torsions'][i][1] = False
3940	finally:
3941	wx.EndBusyCursor()
3942	FillRigidBodyGrid()
3943
3944	################################################################################
3945	##### MC/SA routines
3946	################################################################################
3947
3948	def UpdateMCSA(refresh=True):
3949	Indx = {}
3950
3951	def OnPosRef(event):
3952	Obj = event.GetEventObject()
3953	model,item,ix = Indx[Obj.GetId()]
3954	model[item][1][ix] = Obj.GetValue()
3955
3956	def OnPosVal(event):
3957	Obj = event.GetEventObject()
3958	model,item,ix = Indx[Obj.GetId()]
3959	try:
3960	model[item][0][ix] = float(Obj.GetValue())
3961	except ValueError:
3962	pass
3963	Obj.SetValue("%.4f"%(model[item][0][ix]))
3964	G2plt.PlotStructure(G2frame,data)
3965
3966	def OnPosRange(event):
3967	Obj = event.GetEventObject()
3968	model,item,ix = Indx[Obj.GetId()]
3969	Range = Obj.GetValue().split()
3970	try:
3971	rmin,rmax = [float(Range[i]) for i in range(2)]
3972	if rmin >= rmax:
3973	raise ValueError
3974	except (ValueError,IndexError):
3975	rmin,rmax = model[item][2][ix]
3976	model[item][2][ix] = [rmin,rmax]
3977	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
3978
3979	def atomSizer(model):
3980
3981	atomsizer = wx.FlexGridSizer(1,7,5,5)
3982	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
3983	for ix,item in enumerate(['x','y','z']):
3984	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
3985	posRef.SetValue(model['Pos'][1][ix])
3986	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
3987	Indx[posRef.GetId()] = [model,'Pos',ix]
3988	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
3989	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
3990	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
3991	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
3992	Indx[posVal.GetId()] = [model,'Pos',ix]
3993	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
3994	atomsizer.Add((5,5),0)
3995	for ix,item in enumerate(['x','y','z']):
3996	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
3997	rmin,rmax = model['Pos'][2][ix]
3998	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
3999	Indx[posRange.GetId()] = [model,'Pos',ix]
4000	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4001	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4002	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4003	return atomsizer
4004
4005	def rbSizer(model):
4006
4007	def OnOrVar(event):
4008	Obj = event.GetEventObject()
4009	model = Indx[Obj.GetId()]
4010	model['Ovar'] = Obj.GetValue()
4011
4012	def OnOriVal(event):
4013	Obj = event.GetEventObject()
4014	model,ix = Indx[Obj.GetId()]
4015	A,V = G2mth.Q2AVdeg(model['Ori'][0])
4016	# V = np.inner(Bmat,V)
4017	if ix:
4018	Anew = A
4019	Vec = Obj.GetValue().split()
4020	try:
4021	Vnew = [float(Vec[i]) for i in range(3)]
4022	except ValueError:
4023	Vnew = V
4024	else:
4025	Vnew = V
4026	try:
4027	Anew = float(Obj.GetValue())
4028	except ValueError:
4029	Anew = A
4030	# V = np.inner(Amat,V)
4031	Q = G2mth.AVdeg2Q(Anew,Vnew)
4032	model['Ori'][0] = Q
4033	G2plt.PlotStructure(G2frame,data)
4034	UpdateMCSA()
4035
4036	def OnMolCent(event):
4037	Obj = event.GetEventObject()
4038	model = Indx[Obj.GetId()]
4039	model['MolCent'][1] = Obj.GetValue()
4040	if model['MolCent'][1]:
4041	G2mth.SetMolCent(model,RBData)
4042	G2plt.PlotStructure(G2frame,data)
4043
4044	rbsizer = wx.BoxSizer(wx.VERTICAL)
4045	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4046	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4047	for ix,item in enumerate(['x','y','z']):
4048	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4049	posRef.SetValue(model['Pos'][1][ix])
4050	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4051	Indx[posRef.GetId()] = [model,'Pos',ix]
4052	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4053	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4054	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4055	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4056	Indx[posVal.GetId()] = [model,'Pos',ix]
4057	rbsizer1.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4058	molcent = wx.CheckBox(MCSA,-1,label=' Use mol. center? ')
4059	molcent.SetValue(model['MolCent'][1])
4060	molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
4061	Indx[molcent.GetId()] = model
4062	rbsizer1.Add(molcent,0,wx.ALIGN_CENTER_VERTICAL)
4063	for ix,item in enumerate(['x','y','z']):
4064	rbsizer1.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4065	rmin,rmax = model['Pos'][2][ix]
4066	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4067	Indx[posRange.GetId()] = [model,'Pos',ix]
4068	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4069	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4070	rbsizer1.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4071
4072	rbsizer2 = wx.FlexGridSizer(1,6,5,5)
4073	Orien,OrienV = G2mth.Q2AVdeg(model['Ori'][0])
4074	Ori = [Orien,]+list(OrienV)
4075	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4076	angVal = wx.TextCtrl(MCSA,-1,'%.5f'%(Ori[0]),style=wx.TE_PROCESS_ENTER)
4077	angVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4078	angVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4079	Indx[angVal.GetId()] = [model,0]
4080	rbsizer2.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
4081	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4082	vecVal = wx.TextCtrl(MCSA,-1,'%.3f %.3f %.3f'%(Ori[1],Ori[2],Ori[3]),style=wx.TE_PROCESS_ENTER)
4083	vecVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4084	vecVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4085	Indx[vecVal.GetId()] = [model,1]
4086	rbsizer2.Add(vecVal,0,wx.ALIGN_CENTER_VERTICAL)
4087	rbsizer2.Add(wx.StaticText(MCSA,-1,' Vary? '),0,wx.ALIGN_CENTER_VERTICAL)
4088	choice = [' ','A','AV']
4089	orvar = wx.ComboBox(MCSA,-1,value=model['Ovar'],choices=choice,
4090	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
4091	orvar.Bind(wx.EVT_COMBOBOX, OnOrVar)
4092	Indx[orvar.GetId()] = model
4093	rbsizer2.Add(orvar,0,wx.ALIGN_CENTER_VERTICAL)
4094	rbsizer2.Add(wx.StaticText(MCSA,-1,' Range: Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4095	Rge = model['Ori'][2]
4096	angRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(Rge[0][0],Rge[0][1]),style=wx.TE_PROCESS_ENTER)
4097	Indx[angRange.GetId()] = [model,'Ori',0]
4098	angRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4099	angRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4100	rbsizer2.Add(angRange,0,wx.ALIGN_CENTER_VERTICAL)
4101	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4102	for io,item in enumerate(['Oi','Oj','Ok']):
4103