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source: trunk/GSASIIphsGUI.py @ 934

Last change on this file since 934 was 934, checked in by vondreele, 10 years ago
changes for MC/SA
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-05-28 21:29:16 +0000 (Tue, 28 May 2013) $
5	# $Author: vondreele $
6	# $Revision: 934 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 934 2013-05-28 21:29:16Z 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	(pages displayed in response to some phase tabs are done in other modules,
17	such as GSASIIddata.)
18
19	'''
20	import wx
21	import wx.grid as wg
22	import wx.lib.gridmovers as wgmove
23	import wx.wizard as wz
24	import matplotlib as mpl
25	import math
26	import copy
27	import time
28	import sys
29	import random as ran
30	import cPickle
31	import GSASIIpath
32	GSASIIpath.SetVersionNumber("$Revision: 934 $")
33	import GSASIIlattice as G2lat
34	import GSASIIspc as G2spc
35	import GSASIIElem as G2elem
36	import GSASIIElemGUI as G2elemGUI
37	import GSASIIddataGUI as G2ddG
38	import GSASIIplot as G2plt
39	import GSASIIgrid as G2gd
40	import GSASIIIO as G2IO
41	import GSASIIstrMain as G2stMn
42	import GSASIImath as G2mth
43	import GSASIIpwd as G2pwd
44	import numpy as np
45	import numpy.linalg as nl
46	import numpy.ma as ma
47
48	VERY_LIGHT_GREY = wx.Colour(235,235,235)
49	WHITE = wx.Colour(255,255,255)
50	BLACK = wx.Colour(0,0,0)
51	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
52	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
53	# trig functions in degrees
54	sind = lambda x: np.sin(x*np.pi/180.)
55	tand = lambda x: np.tan(x*np.pi/180.)
56	cosd = lambda x: np.cos(x*np.pi/180.)
57	asind = lambda x: 180.*np.arcsin(x)/np.pi
58	acosd = lambda x: 180.*np.arccos(x)/np.pi
59
60
61	def UpdatePhaseData(G2frame,Item,data,oldPage):
62	'''Create the data display window contents when a phase is clicked on
63	in the man (data tree) window.
64	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
65	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
66	when a tree item is selected.
67
68	:param wx.frame G2frame: the main GSAS-II frame object
69
70	:param wx.TreeItemId Item: the tree item that was selected
71
72	:param dict data: all the information on the phase in a dictionary
73
74	:param int oldPage: This sets a tab to select when moving
75	from one phase to another, in which case the same tab is selected
76	to display first. This is set only when the previous data tree
77	selection is a phase, if not the value is None. The default action
78	is to bring up the General tab.
79
80	'''
81
82	#patch
83	if 'RBModels' not in data:
84	data['RBModels'] = {}
85	if 'MCSA' not in data:
86	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[0.,3.],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
87	#end patch
88
89	global rbAtmDict
90	rbAtmDict = {}
91	if G2frame.dataDisplay:
92	G2frame.dataDisplay.Destroy()
93	PhaseName = G2frame.PatternTree.GetItemText(Item)
94	G2gd.SetDataMenuBar(G2frame)
95	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
96	G2frame.dataFrame.CreateStatusBar()
97	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
98
99	def SetupGeneral():
100	generalData = data['General']
101	atomData = data['Atoms']
102	generalData['AtomTypes'] = []
103	generalData['Isotopes'] = {}
104	# various patches
105	if 'Isotope' not in generalData:
106	generalData['Isotope'] = {}
107	if 'Data plot type' not in generalData:
108	generalData['Data plot type'] = 'Mustrain'
109	if 'POhkl' not in generalData:
110	generalData['POhkl'] = [0,0,1]
111	if 'Map' not in generalData:
112	generalData['Map'] = mapDefault
113	if 'Flip' not in generalData:
114	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
115	'k-factor':0.1,'k-Max':20.}
116	if 'doPawley' not in generalData:
117	generalData['doPawley'] = False
118	if 'Pawley dmin' not in generalData:
119	generalData['Pawley dmin'] = 1.0
120	if 'Pawley neg wt' not in generalData:
121	generalData['Pawley neg wt'] = 0.0
122	if 'MCSA controls' not in generalData:
123	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.0,0.001,0.90,1000],
124	'dmin':2.0,'Algolrithm':'Random jump','Jump coeff':[0.95,0.5],'nRuns':1} #'Random jump','Tremayne jump'
125	# end of patches
126	generalData['NoAtoms'] = {}
127	generalData['BondRadii'] = []
128	generalData['AngleRadii'] = []
129	generalData['vdWRadii'] = []
130	generalData['AtomMass'] = []
131	generalData['Color'] = []
132	generalData['Mydir'] = G2frame.dirname
133	cx,ct,cs,cia = [3,1,7,9]
134	if generalData['Type'] =='macromolecular':
135	cx,ct,cs,cia = [6,4,10,12]
136	generalData['AtomPtrs'] = [cx,ct,cs,cia]
137	for atom in atomData:
138	atom[ct] = atom[ct].lower().capitalize() #force to standard form
139	if generalData['AtomTypes'].count(atom[ct]):
140	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
141	elif atom[ct] != 'UNK':
142	Info = G2elem.GetAtomInfo(atom[ct])
143	generalData['AtomTypes'].append(atom[ct])
144	generalData['Z'] = Info['Z']
145	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
146	generalData['BondRadii'].append(Info['Drad'])
147	generalData['AngleRadii'].append(Info['Arad'])
148	generalData['vdWRadii'].append(Info['Vdrad'])
149	if atom[ct] in generalData['Isotope']:
150	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
151	else:
152	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
153	generalData['AtomMass'].append(Info['Mass'])
154	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
155	generalData['Color'].append(Info['Color'])
156	F000X = 0.
157	F000N = 0.
158	for i,elem in enumerate(generalData['AtomTypes']):
159	F000X += generalData['NoAtoms'][elem]*generalData['Z']
160	isotope = generalData['Isotope'][elem]
161	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
162	generalData['F000X'] = F000X
163	generalData['F000N'] = F000N
164
165
166	################################################################################
167	##### General phase routines
168	################################################################################
169
170	def UpdateGeneral():
171	'''Draw the controls for the General phase data subpage
172	'''
173
174	""" This is the default dictionary structure for phase data
175	(taken from GSASII.py)
176	'General':{
177	'Name':PhaseName
178	'Type':'nuclear'
179	'SGData':SGData
180	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
181	'AtomPtrs':[]
182	'Histogram list':['',]
183	'Pawley dmin':1.0,
184	'Pawley neg wt':0.0}
185	'Atoms':[]
186	'Drawing':{}
187	"""
188	# UpdateGeneral execution starts here
189	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
190	SetupGeneral()
191	generalData = data['General']
192	Map = generalData['Map']
193	Flip = generalData['Flip']
194	MCSA = generalData['MCSA controls']
195	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
196	# UpdateGeneral execution continues below
197
198	def NameSizer():
199	def OnPhaseName(event):
200	oldName = generalData['Name']
201	generalData['Name'] = NameTxt.GetValue()
202	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
203	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
204	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
205	#Hmm, need to change phase name key in Reflection Lists for each histogram
206
207	def OnPhaseType(event):
208	if not generalData['AtomTypes']: #can change only if no atoms!
209	generalData['Type'] = TypeTxt.GetValue()
210	wx.CallAfter(UpdateGeneral)
211	else:
212	TypeTxt.SetValue(generalData['Type'])
213
214	def OnSpaceGroup(event):
215	SpcGp = SGTxt.GetValue()
216	SGErr,SGData = G2spc.SpcGroup(SpcGp)
217	# try a lookup on the user-supplied name
218	if SGErr:
219	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
220	if SpGrpNorm:
221	E,SGData = G2spc.SpcGroup(SpGrpNorm)
222	if not E: SGErr = False
223	if SGErr:
224	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
225	SGTxt.SetValue(generalData['SGData']['SpGrp'])
226	msg = 'Space Group Error'
227	Style = wx.ICON_EXCLAMATION
228	else:
229	text = G2spc.SGPrint(SGData)
230	generalData['SGData'] = SGData
231	msg = 'Space Group Information'
232	Style = wx.ICON_INFORMATION
233	Text = ''
234	for line in text:
235	Text += line+'\n'
236	wx.MessageBox(Text,caption=msg,style=Style)
237	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
238	wx.CallAfter(UpdateGeneral)
239
240	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
241	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
242	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
243	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
244	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
245	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
246	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
247	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
248	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
249	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
250	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
251	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
252	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
253	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
254	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
255	return nameSizer
256
257	def CellSizer():
258
259	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
260	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
261	[['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])],
262	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
263	[True,True,True,False],[0,1,2,0])],
264	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
265	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
266	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
267	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
268	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
269	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
270	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
271	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
272	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
273
274	def OnCellRef(event):
275	generalData['Cell'][0] = cellRef.GetValue()
276
277	def OnCellChange(event):
278	SGData = generalData['SGData']
279	laue = SGData['SGLaue']
280	if laue == '2/m':
281	laue += SGData['SGUniq']
282	cell = generalData['Cell']
283	Obj = event.GetEventObject()
284	ObjId = cellList.index(Obj.GetId())
285	try:
286	value = max(1.0,float(Obj.GetValue()))
287	except ValueError:
288	if ObjId < 3: #bad cell edge - reset
289	value = controls[6+ObjId]
290	else: #bad angle
291	value = 90.
292	if laue in ['m3','m3m']:
293	cell[1] = cell[2] = cell[3] = value
294	cell[4] = cell[5] = cell[6] = 90.0
295	Obj.SetValue("%.5f"%(cell[1]))
296	elif laue in ['3R','3mR']:
297	if ObjId == 0:
298	cell[1] = cell[2] = cell[3] = value
299	Obj.SetValue("%.5f"%(cell[1]))
300	else:
301	cell[4] = cell[5] = cell[6] = value
302	Obj.SetValue("%.5f"%(cell[4]))
303	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
304	cell[4] = cell[5] = 90.
305	cell[6] = 120.
306	if laue in ['4/m','4/mmm']:
307	cell[6] = 90.
308	if ObjId == 0:
309	cell[1] = cell[2] = value
310	Obj.SetValue("%.5f"%(cell[1]))
311	else:
312	cell[3] = value
313	Obj.SetValue("%.5f"%(cell[3]))
314	elif laue in ['mmm']:
315	cell[ObjId+1] = value
316	cell[4] = cell[5] = cell[6] = 90.
317	Obj.SetValue("%.5f"%(cell[ObjId+1]))
318	elif laue in ['2/m'+'a']:
319	cell[5] = cell[6] = 90.
320	if ObjId != 3:
321	cell[ObjId+1] = value
322	Obj.SetValue("%.5f"%(cell[ObjId+1]))
323	else:
324	cell[4] = value
325	Obj.SetValue("%.3f"%(cell[4]))
326	elif laue in ['2/m'+'b']:
327	cell[4] = cell[6] = 90.
328	if ObjId != 3:
329	cell[ObjId+1] = value
330	Obj.SetValue("%.5f"%(cell[ObjId+1]))
331	else:
332	cell[5] = value
333	Obj.SetValue("%.3f"%(cell[5]))
334	elif laue in ['2/m'+'c']:
335	cell[5] = cell[6] = 90.
336	if ObjId != 3:
337	cell[ObjId+1] = value
338	Obj.SetValue("%.5f"%(cell[ObjId+1]))
339	else:
340	cell[6] = value
341	Obj.SetValue("%.3f"%(cell[6]))
342	else:
343	cell[ObjId+1] = value
344	if ObjId < 3:
345	Obj.SetValue("%.5f"%(cell[1+ObjId]))
346	else:
347	Obj.SetValue("%.3f"%(cell[1+ObjId]))
348	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
349	volVal.SetValue("%.3f"%(cell[7]))
350	density,mattCoeff = G2mth.getDensity(generalData)
351	if denSizer:
352	denSizer[1].SetValue('%.3f'%(density))
353	if denSizer[2]:
354	denSizer[2].SetValue('%.3f'%(mattCoeff))
355	generalData['Cell'] = cell
356
357	cell = generalData['Cell']
358	laue = generalData['SGData']['SGLaue']
359	if laue == '2/m':
360	laue += generalData['SGData']['SGUniq']
361	for cellGUI in cellGUIlist:
362	if laue in cellGUI[0]:
363	useGUI = cellGUI
364	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
365	if PWDR:
366	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
367	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
368	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
369	cellRef.SetValue(cell[0])
370	cellList = []
371	for txt,fmt,ifEdit,Id in useGUI[2]:
372	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
373	if ifEdit: #a,b,c,etc.
374	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
375	style=wx.TE_PROCESS_ENTER)
376	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
377	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
378	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
379	cellList.append(cellVal.GetId())
380	else: #volume
381	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
382	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
383	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
384	return cellSizer
385
386	def ElemSizer():
387
388	def OnIsotope(event):
389	Obj = event.GetEventObject()
390	item = Indx[Obj.GetId()]
391	isotope = Obj.GetValue()
392	generalData['Isotope'][item] = isotope
393	indx = generalData['AtomTypes'].index(item)
394	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
395	density,mattCoeff = G2mth.getDensity(generalData)
396	denSizer[1].SetValue('%.3f'%(density))
397	if denSizer[2]:
398	denSizer[2].SetValue('%.3f'%(mattCoeff))
399
400	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
401	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
402	for elem in generalData['AtomTypes']:
403	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
404	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
405	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
406	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
407	for elem in generalData['AtomTypes']:
408	choices = generalData['Isotopes'][elem].keys()
409	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
410	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
411	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
412	Indx[isoSel.GetId()] = elem
413	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
414	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
415	for elem in generalData['AtomTypes']:
416	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
417	style=wx.TE_READONLY)
418	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
419	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
420	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
421	for wt in generalData['AtomMass']:
422	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
423	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
424	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
425	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
426	for rad in generalData['BondRadii']:
427	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
428	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
429	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
430	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
431	for rad in generalData['AngleRadii']:
432	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
433	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
434	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
435	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
436	for rad in generalData['vdWRadii']:
437	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
438	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
439	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
440	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
441	for R,G,B in generalData['Color']:
442	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
443	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
444	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
445	return elemSizer
446
447	def DenSizer():
448
449	mass = G2mth.getMass(generalData)
450	density,mattCoeff = G2mth.getDensity(generalData)
451	denSizer = wx.BoxSizer(wx.HORIZONTAL)
452	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
453	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
454	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
455	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
456	mattTxt = None
457	if generalData['Type'] == 'macromolecular' and mass > 0.0:
458	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
459	0,wx.ALIGN_CENTER_VERTICAL)
460	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
461	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
462	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
463	return denSizer,denTxt,mattTxt
464
465	def PawleySizer():
466
467	def OnPawleyRef(event):
468	generalData['doPawley'] = pawlRef.GetValue()
469
470	def OnPawleyVal(event):
471	try:
472	dmin = float(pawlVal.GetValue())
473	if 0.25 <= dmin <= 20.:
474	generalData['Pawley dmin'] = dmin
475	except ValueError:
476	pass
477	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
478
479	def OnPawleyNegWt(event):
480	try:
481	wt = float(pawlNegWt.GetValue())
482	if 0. <= wt <= 1.:
483	generalData['Pawley neg wt'] = wt
484	except ValueError:
485	pass
486	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
487
488	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
489	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
490	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
491	pawlRef.SetValue(generalData['doPawley'])
492	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
493	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
494	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
495	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
496	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
497	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
498	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
499	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
500	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
501	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
502	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
503	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
504	return pawleySizer
505
506	def MapSizer():
507
508	def OnMapType(event):
509	Map['MapType'] = mapType.GetValue()
510
511	def OnRefList(event):
512	Map['RefList'] = refList.GetValue()
513
514	def OnResVal(event):
515	try:
516	res = float(mapRes.GetValue())
517	if 0.25 <= res <= 20.:
518	Map['Resolution'] = res
519	except ValueError:
520	pass
521	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
522
523	def OnCutOff(event):
524	try:
525	res = float(cutOff.GetValue())
526	if 10.0 <= res <= 100.:
527	Map['cutOff'] = res
528	except ValueError:
529	pass
530	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
531
532	#patch
533	if 'cutOff' not in Map:
534	Map['cutOff'] = 100.0
535	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
536	refList = data['Histograms'].keys()
537	if not generalData['AtomTypes']:
538	mapTypes = ['Patterson',]
539	Map['MapType'] = 'Patterson'
540	mapSizer = wx.BoxSizer(wx.VERTICAL)
541	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
542	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
543	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
544	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
545	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
546	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
547	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
548	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
549	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
550	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
551	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
552	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
553	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
554	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
555	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
556	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
557	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
558	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
559	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
560	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
561	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
562	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
563	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
564	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
565	return mapSizer
566
567	def FlipSizer():
568	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
569
570	def OnRefList(event):
571	Flip['RefList'] = refList.GetValue()
572
573	def OnNormElem(event):
574	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
575	if PE.ShowModal() == wx.ID_OK:
576	Flip['Norm element'] = PE.Elem.strip()
577	normElem.SetLabel(Flip['Norm element'])
578	PE.Destroy()
579
580	def OnResVal(event):
581	try:
582	res = float(flipRes.GetValue())
583	if 0.25 <= res <= 20.:
584	Flip['Resolution'] = res
585	except ValueError:
586	pass
587	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
588
589	def OnkFactor(event):
590	try:
591	res = float(kFactor.GetValue())
592	if 0.1 <= res <= 1.2:
593	Flip['k-factor'] = res
594	except ValueError:
595	pass
596	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
597
598	def OnkMax(event):
599	try:
600	res = float(kMax.GetValue())
601	if res >= 10.:
602	Flip['k-Max'] = res
603	except ValueError:
604	pass
605	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
606
607	refList = data['Histograms'].keys()
608	flipSizer = wx.BoxSizer(wx.VERTICAL)
609	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
610	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
611	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
612	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
613	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
614	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
615	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
616	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
617	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
618	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
619	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
620	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
621	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
622	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
623	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
624	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
625	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
626	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
627	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
628	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
629	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
630	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
631	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
632	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
633	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
634	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
635	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
636	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
637	return flipSizer
638
639	def MCSASizer():
640	Ind = {}
641
642	def OnRefList(event):
643	MCSA['Data source'] = refList.GetValue()
644
645	def OnDmin(event):
646	try:
647	val = float(dmin.GetValue())
648	if 1.0 <= val < 5.0:
649	MCSA['dmin'] = val
650	except ValueError:
651	pass
652	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
653
654	def OnNoRuns(event):
655	MCSA['nRuns'] = int(noRuns.GetValue())
656
657	def OnAlist(event):
658	MCSA['Algolrithm'] = Alist.GetValue()
659	if 'Tremayne' in MCSA['Algolrithm']:
660	wx.CallAfter(UpdateGeneral)
661
662	def OnAjump(event):
663	Obj = event.GetEventObject()
664	ind = Indx[Obj.GetId()]
665	try:
666	val = float(Obj.GetValue())
667	if .0 <= val <= 1.0:
668	MCSA['Jump coeff'][ind] = val
669	except ValueError:
670	pass
671	Obj.SetValue("%.3f"%(MCSA['Jump coeff'][ind])) #reset in case of error
672
673	def OnAnneal(event):
674	Obj = event.GetEventObject()
675	ind,fmt = Indx[Obj.GetId()]
676	if ind < 3:
677	try:
678	val = float(Obj.GetValue())
679	if .0 <= val:
680	MCSA['Annealing'][ind] = val
681	except ValueError:
682	pass
683	else:
684	try:
685	val = int(Obj.GetValue())
686	if 1 <= val:
687	MCSA['Annealing'][3] = val
688	except ValueError:
689	pass
690
691	Obj.SetValue(fmt%(MCSA['Annealing'][ind])) #reset in case of error
692
693	refList = []
694	if len(data['Pawley ref']):
695	refList = ['Pawley reflections']
696	for item in data['Histograms'].keys():
697	if 'HKLF' in item or 'PWDR' in item:
698	refList.append(item)
699	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
700	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
701	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
702	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
703	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
704	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
705	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
706	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
707	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
708	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
709	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
710	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
711	mcsaSizer.Add(lineSizer)
712	mcsaSizer.Add((5,5),)
713	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
714	Rchoice = ['1','2','3','5','10','15','20']
715	line2Sizer.Add(wx.StaticText(General,label=' No. MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
716	noRuns = wx.ComboBox(General,-1,value=str(MCSA.get('nRuns',1)),choices=Rchoice,
717	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
718	noRuns.Bind(wx.EVT_COMBOBOX,OnNoRuns)
719	line2Sizer.Add(noRuns,0,wx.ALIGN_CENTER_VERTICAL)
720	Achoice = ['Random jump','Tremayne jump']
721	line2Sizer.Add(wx.StaticText(General,label=' MC/SA algorithm: '),0,wx.ALIGN_CENTER_VERTICAL)
722	Alist = wx.ComboBox(General,-1,value=MCSA['Algolrithm'],choices=Achoice,
723	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
724	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
725	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
726	if 'Tremayne' in MCSA['Algolrithm']:
727	for i,name in enumerate([' A-jump: ',' B-jump: ']):
728	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
729	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['Jump coeff'][i]),style=wx.TE_PROCESS_ENTER)
730	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
731	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
732	Indx[Ajump.GetId()] = i
733	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
734	mcsaSizer.Add(line2Sizer)
735	mcsaSizer.Add((5,5),)
736	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
737	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
738	names = [' Start temp: ',' Final temp: ',' Slope: ',' No. trials: ']
739	fmts = ['%.1f','%.5f','%.2f','%d']
740	for i,[name,fmt] in enumerate(zip(names,fmts)):
741	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
742	anneal = wx.TextCtrl(General,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
743	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
744	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
745	Indx[anneal.GetId()] = [i,fmt]
746	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
747	mcsaSizer.Add(line3Sizer)
748	return mcsaSizer
749
750	# UpdateGeneral execution continues here
751	if General.GetSizer():
752	General.GetSizer().Clear(True)
753	mainSizer = wx.BoxSizer(wx.VERTICAL)
754	mainSizer.Add((5,5),0)
755	mainSizer.Add(NameSizer(),0)
756	mainSizer.Add((5,5),0)
757	mainSizer.Add(CellSizer(),0)
758	mainSizer.Add((5,5),0)
759
760	Indx = {}
761	denSizer = None
762	if len(generalData['AtomTypes']):
763	denSizer = DenSizer()
764	mainSizer.Add(denSizer[0])
765	mainSizer.Add((5,5),0)
766	mainSizer.Add(ElemSizer())
767	G2gd.HorizontalLine(mainSizer,General)
768
769	mainSizer.Add(PawleySizer())
770	G2gd.HorizontalLine(mainSizer,General)
771
772	mainSizer.Add(MapSizer())
773	G2gd.HorizontalLine(mainSizer,General)
774
775	mainSizer.Add(FlipSizer())
776	G2gd.HorizontalLine(mainSizer,General)
777
778	mainSizer.Add(MCSASizer())
779
780	General.SetSizer(mainSizer)
781	General.SetScrollbars(1,1,1,1)
782
783	if G2frame.dataFrame.PhaseUserSize is None:
784	Size = mainSizer.GetMinSize()
785	Size[0] += 40
786	Size[1] = max(Size[1],290) + 35
787	General.SetSize(Size)
788	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
789	Size[1] = min(Size[1],500) # don't let initial size get larger than 500 points
790	G2frame.dataFrame.setSizePosLeft(Size)
791	else:
792	Size = G2frame.dataFrame.PhaseUserSize
793	General.SetSize(G2frame.dataFrame.GetClientSize())
794	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
795	General.SetVirtualSize(Size)
796	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
797	G2frame.dataFrame.Update()
798	G2frame.dataFrame.SetStatusText('')
799
800	################################################################################
801	##### Atom routines
802	################################################################################
803
804	def FillAtomsGrid(Atoms):
805	'''Display the contents of the Atoms tab
806	'''
807	def RefreshAtomGrid(event):
808
809	r,c = event.GetRow(),event.GetCol()
810	if r < 0 and c < 0:
811	for row in range(Atoms.GetNumberRows()):
812	Atoms.SelectRow(row,True)
813	if r < 0: #double click on col label! Change all atoms!
814	sel = -1
815	noSkip = True
816	if Atoms.GetColLabelValue(c) == 'refine':
817	Type = generalData['Type']
818	if Type in ['nuclear','macromolecular']:
819	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
820	elif Type in ['magnetic',]:
821	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
822	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
823	if dlg.ShowModal() == wx.ID_OK:
824	sel = dlg.GetSelections()
825	parms = ''
826	for x in sel:
827	parms += choice[x][0]
828	dlg.Destroy()
829	elif Atoms.GetColLabelValue(c) == 'I/A':
830	choice = ['Isotropic','Anisotropic']
831	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
832	if dlg.ShowModal() == wx.ID_OK:
833	sel = dlg.GetSelection()
834	parms = choice[sel][0]
835	dlg.Destroy()
836	elif Atoms.GetColLabelValue(c) == 'Type':
837	choice = generalData['AtomTypes']
838	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
839	if dlg.ShowModal() == wx.ID_OK:
840	sel = dlg.GetSelection()
841	parms = choice[sel]
842	noSkip = False
843	Atoms.ClearSelection()
844	for row in range(Atoms.GetNumberRows()):
845	if parms == atomData[row][c]:
846	Atoms.SelectRow(row,True)
847	dlg.Destroy()
848	SetupGeneral()
849	elif Atoms.GetColLabelValue(c) == 'residue':
850	choice = []
851	for r in range(Atoms.GetNumberRows()):
852	if str(atomData[r][c]) not in choice:
853	choice.append(str(atomData[r][c]))
854	choice.sort()
855	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
856	if dlg.ShowModal() == wx.ID_OK:
857	sel = dlg.GetSelection()
858	parms = choice[sel]
859	noSkip = False
860	Atoms.ClearSelection()
861	for row in range(Atoms.GetNumberRows()):
862	if parms == atomData[row][c]:
863	Atoms.SelectRow(row,True)
864	dlg.Destroy()
865	elif Atoms.GetColLabelValue(c) == 'res no':
866	choice = []
867	for r in range(Atoms.GetNumberRows()):
868	if str(atomData[r][c]) not in choice:
869	choice.append(str(atomData[r][c]))
870	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
871	if dlg.ShowModal() == wx.ID_OK:
872	sel = dlg.GetSelection()
873	parms = choice[sel]
874	noSkip = False
875	Atoms.ClearSelection()
876	for row in range(Atoms.GetNumberRows()):
877	if int(parms) == atomData[row][c]:
878	Atoms.SelectRow(row,True)
879	dlg.Destroy()
880	elif Atoms.GetColLabelValue(c) == 'chain':
881	choice = []
882	for r in range(Atoms.GetNumberRows()):
883	if atomData[r][c] not in choice:
884	choice.append(atomData[r][c])
885	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
886	if dlg.ShowModal() == wx.ID_OK:
887	sel = dlg.GetSelection()
888	parms = choice[sel]
889	noSkip = False
890	Atoms.ClearSelection()
891	for row in range(Atoms.GetNumberRows()):
892	if parms == atomData[row][c]:
893	Atoms.SelectRow(row,True)
894	dlg.Destroy()
895	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
896	pass #& then change all 'I' atoms
897	if sel >= 0 and noSkip:
898	ui = colLabels.index('U11')
899	us = colLabels.index('Uiso')
900	ss = colLabels.index('site sym')
901	for r in range(Atoms.GetNumberRows()):
902	ID = atomData[r][-1]
903	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
904	if parms == 'A': #'I' --> 'A'
905	Uiso = float(Atoms.GetCellValue(r,us))
906	sytsym = atomData[r][ss]
907	CSI = G2spc.GetCSuinel(sytsym)
908	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
909	atomData[r][us] = 0.0
910	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
911	for i in range(6):
912	ci = ui+i
913	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
914	if CSI[2][i]:
915	Atoms.SetCellStyle(r,ci,WHITE,False)
916	else: #'A' --> 'I'
917	Uij = atomData[r][ui:ui+6]
918	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
919	atomData[r][us] = Uiso
920	Atoms.SetCellStyle(r,us,WHITE,False)
921	for i in range(6):
922	ci = ui+i
923	atomData[r][ci] = 0.0
924	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
925	if not Atoms.IsReadOnly(r,c):
926	if Atoms.GetColLabelValue(c) == 'refine':
927	rbExcl = rbAtmDict.get(atomData[r][-1],'')
928	if rbExcl:
929	for excl in rbExcl:
930	atomData[r][c] = parms.replace(excl,'')
931	else:
932	atomData[r][c] = parms
933	else:
934	atomData[r][c] = parms
935	if 'Atoms' in data['Drawing']:
936	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
937	wx.CallAfter(Paint)
938
939	def ChangeAtomCell(event):
940
941	def chkUij(Uij,CSI): #needs to do something!!!
942	return Uij
943
944	r,c = event.GetRow(),event.GetCol()
945	if r >= 0 and c >= 0:
946	ID = atomData[r][-1]
947	if Atoms.GetColLabelValue(c) in ['x','y','z']:
948	ci = colLabels.index('x')
949	XYZ = atomData[r][ci:ci+3]
950	if None in XYZ:
951	XYZ = [0,0,0]
952	SScol = colLabels.index('site sym')
953	Mulcol = colLabels.index('mult')
954	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
955	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
956	atomData[r][SScol] = Sytsym
957	atomData[r][Mulcol] = Mult
958	if atomData[r][colLabels.index('I/A')] == 'A':
959	ui = colLabels.index('U11')
960	CSI = G2spc.GetCSuinel(Sytsym)
961	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
962	for i in range(6):
963	ci = i+ui
964	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
965	if CSI[2][i]:
966	Atoms.SetCellStyle(r,ci,WHITE,False)
967	SetupGeneral()
968	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
969	if atomData[r][c] == 'I':
970	Uij = atomData[r][c+2:c+8]
971	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
972	Atoms.SetCellStyle(r,c+1,WHITE,False)
973	Atoms.SetCellTextColour(r,c+1,BLACK)
974	for i in range(6):
975	ci = i+colLabels.index('U11')
976	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
977	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
978	atomData[r][ci] = 0.0
979	else:
980	value = atomData[r][c+1]
981	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
982	atomData[r][c+1] = 0.0
983	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
984	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
985	for i in range(6):
986	ci = i+colLabels.index('U11')
987	atomData[r][ci] = value*CSI[3][i]
988	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
989	Atoms.SetCellTextColour(r,ci,BLACK)
990	if CSI[2][i]:
991	Atoms.SetCellStyle(r,ci,WHITE,False)
992	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
993	value = atomData[r][c]
994	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
995	iUij = CSI[0][c-colLabels.index('U11')]
996	for i in range(6):
997	if iUij == CSI[0][i]:
998	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
999	elif Atoms.GetColLabelValue(c) == 'refine':
1000	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1001	if 'Atoms' in data['Drawing']:
1002	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1003	wx.CallAfter(Paint)
1004
1005	def AtomTypeSelect(event):
1006	r,c = event.GetRow(),event.GetCol()
1007	if Atoms.GetColLabelValue(c) == 'Type':
1008	PE = G2elemGUI.PickElement(G2frame)
1009	if PE.ShowModal() == wx.ID_OK:
1010	if PE.Elem != 'None':
1011	atomData[r][c] = PE.Elem.strip()
1012	name = atomData[r][c]
1013	if len(name) in [2,4]:
1014	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1015	else:
1016	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1017	PE.Destroy()
1018	SetupGeneral()
1019	wx.CallAfter(Paint)
1020	value = Atoms.GetCellValue(r,c)
1021	atomData[r][c] = value
1022	ID = atomData[r][-1]
1023	if 'Atoms' in data['Drawing']:
1024	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1025	SetupGeneral()
1026	else:
1027	event.Skip()
1028
1029	def RowSelect(event):
1030	r,c = event.GetRow(),event.GetCol()
1031	if not event.AltDown():
1032	Atoms.frm = -1
1033	G2frame.dataFrame.SetStatusText('')
1034	if r < 0 and c < 0:
1035	if Atoms.IsSelection():
1036	Atoms.ClearSelection()
1037	elif c < 0: #only row clicks
1038	if event.ControlDown():
1039	if r in Atoms.GetSelectedRows():
1040	Atoms.DeselectRow(r)
1041	else:
1042	Atoms.SelectRow(r,True)
1043	elif event.ShiftDown():
1044	indxs = Atoms.GetSelectedRows()
1045	Atoms.ClearSelection()
1046	ibeg = 0
1047	if indxs:
1048	ibeg = indxs[-1]
1049	for row in range(ibeg,r+1):
1050	Atoms.SelectRow(row,True)
1051	elif event.AltDown():
1052	if atomData[r][-1] in rbAtmDict:
1053	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1054	Atoms.frm = -1
1055	Atoms.ClearSelection()
1056	else:
1057	if Atoms.frm < 0: #pick atom to be moved
1058	Atoms.frm = r
1059	Atoms.SelectRow(r,True)
1060	n = colLabels.index('Name')
1061	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1062	else: #move it
1063	item = atomData.pop(Atoms.frm)
1064	atomData.insert(r,item)
1065	Atoms.frm = -1
1066	G2frame.dataFrame.SetStatusText('')
1067	wx.CallAfter(Paint)
1068	else:
1069	Atoms.ClearSelection()
1070	Atoms.SelectRow(r,True)
1071
1072	def ChangeSelection(event):
1073	r,c = event.GetRow(),event.GetCol()
1074	if r < 0 and c < 0:
1075	Atoms.ClearSelection()
1076	if c < 0:
1077	if r in Atoms.GetSelectedRows():
1078	Atoms.DeselectRow(r)
1079	else:
1080	Atoms.SelectRow(r,True)
1081	if r < 0:
1082	if c in Atoms.GetSelectedCols():
1083	Atoms.DeselectCol(c)
1084	else:
1085	Atoms.SelectCol(c,True)
1086
1087	def Paint():
1088
1089	table = []
1090	rowLabels = []
1091	for i,atom in enumerate(atomData):
1092	table.append(atom)
1093	rowLabels.append(str(i))
1094	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1095	Atoms.SetTable(atomTable, True)
1096	Atoms.frm = -1
1097	colType = colLabels.index('Type')
1098	colR = colLabels.index('refine')
1099	colSS = colLabels.index('site sym')
1100	colX = colLabels.index('x')
1101	colIA = colLabels.index('I/A')
1102	colU11 = colLabels.index('U11')
1103	colUiso = colLabels.index('Uiso')
1104	attr = wx.grid.GridCellAttr()
1105	attr.IncRef() #fix from Jim Hester
1106	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1107	for c in range(colX,colX+3):
1108	Atoms.SetColAttr(c, attr)
1109	for i in range(colU11-1,colU11+6):
1110	Atoms.SetColSize(i,50)
1111	for row in range(Atoms.GetNumberRows()):
1112	atId = atomData[row][-1]
1113	rbExcl = rbAtmDict.get(atId,'')
1114	Atoms.SetReadOnly(row,colSS,True) #site sym
1115	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1116	if Atoms.GetCellValue(row,colIA) == 'A':
1117	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1118	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1119	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1120	for i in range(6):
1121	ci = colU11+i
1122	Atoms.SetCellTextColour(row,ci,BLACK)
1123	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1124	if CSI[2][i] and 'U' not in rbExcl:
1125	Atoms.SetCellStyle(row,ci,WHITE,False)
1126	else:
1127	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1128	Atoms.SetCellTextColour(row,colUiso,BLACK)
1129	if 'U' in rbExcl:
1130	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1131	for i in range(6):
1132	ci = colU11+i
1133	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1134	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1135	if 'X' in rbExcl:
1136	for c in range(0,colX+3):
1137	if c != colR:
1138	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1139	Atoms.AutoSizeColumns(False)
1140
1141	# FillAtomsGrid executable code starts here
1142	generalData = data['General']
1143	atomData = data['Atoms']
1144	DData = data['Drawing']
1145	resRBData = data['RBModels'].get('Residue',[])
1146	vecRBData = data['RBModels'].get('Vector',[])
1147	rbAtmDict = {}
1148	for rbObj in resRBData+vecRBData:
1149	exclList = ['X' for i in range(len(rbObj['Ids']))]
1150	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1151	if rbObj['ThermalMotion'][0] != 'None':
1152	for id in rbObj['Ids']:
1153	rbAtmDict[id] += 'U'
1154	# exclList will be 'x' or 'xu' if TLS used in RB
1155	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1156	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1157	if atomData:
1158	for item in Items:
1159	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1160	else:
1161	for item in Items:
1162	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1163	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1164	if 'showABC' in data['Drawing']:
1165	for item in Items:
1166	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1167	else:
1168	for item in Items:
1169	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1170
1171	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1172	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1173	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1174	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1175	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1176	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1177	if generalData['Type'] == 'magnetic':
1178	colLabels += ['Mx','My','Mz']
1179	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1180	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1181	elif generalData['Type'] == 'macromolecular':
1182	colLabels = ['res no','residue','chain'] + colLabels
1183	Types = [wg.GRID_VALUE_STRING,
1184	wg.GRID_VALUE_CHOICE+AAchoice,
1185	wg.GRID_VALUE_STRING] + Types
1186	elif generalData['Type'] == 'modulated':
1187	Types += []
1188	colLabels += []
1189	SGData = data['General']['SGData']
1190	G2frame.dataFrame.SetStatusText('')
1191	if SGData['SGPolax']:
1192	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1193	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1194	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1195	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1196	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1197	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1198	Atoms.SetMargins(0,0)
1199	if G2frame.dataFrame.PhaseUserSize is None:
1200	G2frame.dataFrame.setSizePosLeft([700,300])
1201	else:
1202	G2frame.dataFrame.Update()
1203	Paint()
1204
1205	def OnAtomAdd(event):
1206	AtomAdd(0,0,0)
1207	FillAtomsGrid(Atoms)
1208	event.StopPropagation()
1209
1210	def OnAtomViewAdd(event):
1211	try:
1212	drawData = data['Drawing']
1213	x,y,z = drawData['viewPoint'][0]
1214	AtomAdd(x,y,z)
1215	except:
1216	AtomAdd(0,0,0)
1217	FillAtomsGrid(Atoms)
1218	event.StopPropagation()
1219
1220	def AtomAdd(x,y,z,El='H',Name='UNK'):
1221	atomData = data['Atoms']
1222	generalData = data['General']
1223	Ncol = Atoms.GetNumberCols()
1224	atId = ran.randint(0,sys.maxint)
1225	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1226	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1227	if generalData['Type'] == 'macromolecular':
1228	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1229	elif generalData['Type'] == 'nuclear':
1230	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1231	elif generalData['Type'] == 'magnetic':
1232	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1233	SetupGeneral()
1234	if 'Atoms' in data['Drawing']:
1235	DrawAtomAdd(data['Drawing'],atomData[-1])
1236	G2plt.PlotStructure(G2frame,data)
1237
1238	def OnAtomInsert(event):
1239	AtomInsert(0,0,0)
1240	FillAtomsGrid(Atoms)
1241	event.StopPropagation()
1242
1243	def OnAtomViewInsert(event):
1244	if 'Drawing' in data:
1245	drawData = data['Drawing']
1246	x,y,z = drawData['viewPoint'][0]
1247	AtomAdd(x,y,z)
1248	FillAtomsGrid(Atoms)
1249	event.StopPropagation()
1250
1251	def OnRBAppend(event): #unfinished!
1252	rbData = G2frame.PatternTree.GetItemPyData(
1253	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1254	general = data['General']
1255	atomData = data['Atoms']
1256	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
1257	rbNames = {}
1258	for rbVec in rbData['Vector']:
1259	if rbVec != 'AtInfo':
1260	rbNames[rbData['Vector'][rbVec]['RBname']] = ['Vector',rbVec]
1261	for rbRes in rbData['Residue']:
1262	if rbRes != 'AtInfo':
1263	rbNames[rbData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
1264	if not rbNames:
1265	print '** ERROR - no rigid bodies defined **'
1266	return
1267	dlg = wx.SingleChoiceDialog(G2frame.dataFrame,'Select','Rigid body',rbNames.keys())
1268	if dlg.ShowModal() == wx.ID_OK:
1269	sel = dlg.GetSelection()
1270	rbname = rbNames.keys()[sel]
1271	rbType,rbId = rbNames[rbname]
1272	RB = rbData[rbType][rbId]
1273
1274	def OnAtomMove(event):
1275	drawData = data['Drawing']
1276	atomData = data['Atoms']
1277	x,y,z = drawData['viewPoint'][0]
1278	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1279	cx = colLabels.index('x')
1280	indx = Atoms.GetSelectedRows()
1281	if len(indx) != 1:
1282	print '** ERROR - only one atom can be moved **'
1283	elif atomData[indx[0]][-1] in rbAtmDict:
1284	print '** ERROR - Atoms in rigid bodies can not be moved **'
1285	else:
1286	atomData[indx[0]][cx:cx+3] = [x,y,z]
1287	SetupGeneral()
1288	FillAtomsGrid(Atoms)
1289	ID = atomData[indx[0]][-1]
1290	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1291	G2plt.PlotStructure(G2frame,data)
1292	event.StopPropagation()
1293
1294	def DrawAtomsReplaceByID(drawingData,atom,ID):
1295	IDs = [ID,]
1296	atomData = drawingData['Atoms']
1297	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1298	for ind in indx:
1299	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1300
1301	def MakeDrawAtom(atom,oldatom=None):
1302	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1303	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1304	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1305	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1306	generalData = data['General']
1307	SGData = generalData['SGData']
1308	if generalData['Type'] == 'nuclear':
1309	if oldatom:
1310	opr = oldatom[5]
1311	if atom[9] == 'A':
1312	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1313	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1314	else:
1315	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1316	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1317	else:
1318	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1319	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1320	ct,cs = [1,8] #type & color
1321	elif generalData['Type'] == 'macromolecular':
1322	try:
1323	oneLetter = AA3letter.index(atom[1])
1324	except ValueError:
1325	oneLetter = -1
1326	atomInfo = [[atom[1].strip()+atom[0],]+
1327	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1328	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1329	ct,cs = [4,11] #type & color
1330	elif generalData['Type'] == 'magnetic':
1331	if oldatom:
1332	atomInfo = [atom[:2]+oldatom[3:]][0]
1333	else:
1334	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1335	ct,cs = [1,8] #type & color
1336	# elif generalData['Type'] == 'modulated':
1337	# ????? for future
1338	atNum = generalData['AtomTypes'].index(atom[ct])
1339	atomInfo[cs] = list(generalData['Color'][atNum])
1340	return atomInfo
1341
1342	def AtomInsert(x,y,z):
1343	indx = Atoms.GetSelectedRows()
1344	if indx:
1345	indx = indx[0]
1346	atomData = data['Atoms']
1347	generalData = data['General']
1348	Ncol = Atoms.GetNumberCols()
1349	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1350	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1351	atId = ran.randint(0,sys.maxint)
1352	if generalData['Type'] == 'macromolecular':
1353	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1354	elif generalData['Type'] == 'nuclear':
1355	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1356	elif generalData['Type'] == 'magnetic':
1357	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])
1358	SetupGeneral()
1359
1360	def AtomDelete(event):
1361	indx = Atoms.GetSelectedRows()
1362	IDs = []
1363	if indx:
1364	atomData = data['Atoms']
1365	indx.reverse()
1366	for ind in indx:
1367	atom = atomData[ind]
1368	if atom[-1] in rbAtmDict:
1369	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1370	else:
1371	IDs.append(atom[-1])
1372	del atomData[ind]
1373	if 'Atoms' in data['Drawing']:
1374	DrawAtomsDeleteByIDs(IDs)
1375	wx.CallAfter(FillAtomsGrid,Atoms)
1376	G2plt.PlotStructure(G2frame,data)
1377	SetupGeneral()
1378	event.StopPropagation()
1379
1380	def AtomRefine(event):
1381	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1382	c = colLabels.index('refine')
1383	indx = Atoms.GetSelectedRows()
1384	if indx:
1385	atomData = data['Atoms']
1386	generalData = data['General']
1387	Type = generalData['Type']
1388	if Type in ['nuclear','macromolecular']:
1389	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1390	elif Type == 'magnetic':
1391	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1392	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1393	if dlg.ShowModal() == wx.ID_OK:
1394	sel = dlg.GetSelections()
1395	parms = ''
1396	for x in sel:
1397	parms += choice[x][0]
1398	for r in indx:
1399	if not Atoms.IsReadOnly(r,c):
1400	atomData[r][c] = parms
1401	Atoms.ForceRefresh()
1402	dlg.Destroy()
1403
1404	def AtomModify(event):
1405	indx = Atoms.GetSelectedRows()
1406	if indx:
1407	atomData = data['Atoms']
1408	generalData = data['General']
1409	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1410	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1411	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1412	parm = ''
1413	if dlg.ShowModal() == wx.ID_OK:
1414	sel = dlg.GetSelection()
1415	parm = choices[sel]
1416	cid = colLabels.index(parm)
1417	dlg.Destroy()
1418	if parm in ['Type']:
1419	dlg = G2elemGUI.PickElement(G2frame)
1420	if dlg.ShowModal() == wx.ID_OK:
1421	if dlg.Elem not in ['None']:
1422	El = dlg.Elem.strip()
1423	for r in indx:
1424	if not Atoms.IsReadOnly(r,cid):
1425	atomData[r][cid] = El
1426	if len(El) in [2,4]:
1427	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1428	else:
1429	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1430	SetupGeneral()
1431	if 'Atoms' in data['Drawing']:
1432	for r in indx:
1433	ID = atomData[r][-1]
1434	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1435	FillAtomsGrid(Atoms)
1436	dlg.Destroy()
1437	elif parm in ['Name',]:
1438	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1439	wx.YES_NO \| wx.ICON_QUESTION)
1440	try:
1441	result = dlg.ShowModal()
1442	if result == wx.ID_YES:
1443	for r in indx:
1444	if not Atoms.IsReadOnly(r,cid+1):
1445	El = atomData[r][cid+1]
1446	if len(El) in [2,4]:
1447	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1448	else:
1449	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1450	FillAtomsGrid(Atoms)
1451	finally:
1452	dlg.Destroy()
1453
1454	elif parm in ['I/A']:
1455	choices = ['Isotropic','Anisotropic']
1456	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1457	if dlg.ShowModal() == wx.ID_OK:
1458	sel = dlg.GetSelection()
1459	parm = choices[sel][0]
1460	for r in indx:
1461	if not Atoms.IsReadOnly(r,cid):
1462	atomData[r][cid] = parm
1463	FillAtomsGrid(Atoms)
1464	dlg.Destroy()
1465	elif parm in ['frac','Uiso']:
1466	limits = [0.,1.]
1467	val = 1.0
1468	if parm in ['Uiso']:
1469	limits = [0.,0.25]
1470	val = 0.01
1471	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1472	if dlg.ShowModal() == wx.ID_OK:
1473	parm = dlg.GetValue()
1474	for r in indx:
1475	if not Atoms.IsReadOnly(r,cid):
1476	atomData[r][cid] = parm
1477	SetupGeneral()
1478	FillAtomsGrid(Atoms)
1479	dlg.Destroy()
1480	elif parm in ['x','y','z']:
1481	limits = [-1.,1.]
1482	val = 0.
1483	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1484	if dlg.ShowModal() == wx.ID_OK:
1485	parm = dlg.GetValue()
1486	for r in indx:
1487	if not Atoms.IsReadOnly(r,cid):
1488	atomData[r][cid] += parm
1489	SetupGeneral()
1490	FillAtomsGrid(Atoms)
1491	dlg.Destroy()
1492
1493	def AtomTransform(event):
1494	indx = Atoms.GetSelectedRows()
1495	if indx:
1496	generalData = data['General']
1497	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1498	cx = colLabels.index('x')
1499	cuia = colLabels.index('I/A')
1500	cuij = colLabels.index('U11')
1501	css = colLabels.index('site sym')
1502	atomData = data['Atoms']
1503	generalData = data['General']
1504	SGData = generalData['SGData']
1505	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1506	New = False
1507	try:
1508	if dlg.ShowModal() == wx.ID_OK:
1509	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1510	Cell = np.array(Cell)
1511	cent = SGData['SGCen'][Cent]
1512	M,T = SGData['SGOps'][Opr]
1513	for ind in indx:
1514	XYZ = np.array(atomData[ind][cx:cx+3])
1515	XYZ = np.inner(M,XYZ)+T
1516	if Inv:
1517	XYZ = -XYZ
1518	XYZ = XYZ+cent+Cell
1519	if Force:
1520	XYZ = G2spc.MoveToUnitCell(XYZ)
1521	if New:
1522	atom = copy.copy(atomData[ind])
1523	else:
1524	atom = atomData[ind]
1525	atom[cx:cx+3] = XYZ
1526	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1527	if atom[cuia] == 'A':
1528	Uij = atom[cuij:cuij+6]
1529	U = G2spc.Uij2U(Uij)
1530	U = np.inner(np.inner(M,U),M)
1531	Uij = G2spc.U2Uij(U)
1532	atom[cuij:cuij+6] = Uij
1533	if New:
1534	atomData.append(atom)
1535	finally:
1536	dlg.Destroy()
1537	Atoms.ClearSelection()
1538	if New:
1539	FillAtomsGrid(Atoms)
1540	else:
1541	Atoms.ForceRefresh()
1542
1543	def OnDistAngle(event):
1544	indx = Atoms.GetSelectedRows()
1545	Oxyz = []
1546	xyz = []
1547	DisAglData = {}
1548	DisAglCtls = {}
1549	if indx:
1550	generalData = data['General']
1551	DisAglData['OrigIndx'] = indx
1552	if 'DisAglCtls' in generalData:
1553	DisAglCtls = generalData['DisAglCtls']
1554	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1555	if dlg.ShowModal() == wx.ID_OK:
1556	DisAglCtls = dlg.GetData()
1557	dlg.Destroy()
1558	generalData['DisAglCtls'] = DisAglCtls
1559	atomData = data['Atoms']
1560	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1561	cx = colLabels.index('x')
1562	cn = colLabels.index('Name')
1563	for i,atom in enumerate(atomData):
1564	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1565	if i in indx:
1566	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1567	DisAglData['OrigAtoms'] = Oxyz
1568	DisAglData['TargAtoms'] = xyz
1569	generalData = data['General']
1570	DisAglData['SGData'] = generalData['SGData']
1571	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1572	if 'pId' in data:
1573	DisAglData['pId'] = data['pId']
1574	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1575	try:
1576	G2stMn.DistAngle(DisAglCtls,DisAglData)
1577	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1578	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1579
1580	def OnReImport(event):
1581	print 'reimport atoms from file to be developed'
1582	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1583	rdlist = G2frame.OnImportGeneric(reqrdr,
1584	G2frame.ImportPhaseReaderlist,
1585	'phase')
1586	if len(rdlist) == 0: return
1587	# for now rdlist is only expected to have one element
1588	# for now always use the first phase for when multiple phases are ever implemented
1589	# but it would be better to loop until we find a phase that matches the one in data
1590	for rd in rdlist:
1591	# rd contains all info for a phase
1592	PhaseName = rd.Phase['General']['Name']
1593	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1594	print rd.Phase['Atoms']
1595	return
1596
1597	################################################################################
1598	#Structure drawing GUI stuff
1599	################################################################################
1600
1601	def SetupDrawingData():
1602	generalData = data['General']
1603	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1604	atomData = data['Atoms']
1605	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1606	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1607	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1608	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1609	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1610	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1611	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1612	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1613	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1614	'bondList':{},'viewDir':[1,0,0]}
1615	V0 = np.array([0,0,1])
1616	V = np.inner(Amat,V0)
1617	V /= np.sqrt(np.sum(V**2))
1618	A = np.arccos(np.sum(V*V0))
1619	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1620	try:
1621	drawingData = data['Drawing']
1622	except KeyError:
1623	data['Drawing'] = {}
1624	drawingData = data['Drawing']
1625	if not drawingData: #fill with defaults if empty
1626	drawingData.update(defaultDrawing)
1627	if 'Zstep' not in drawingData:
1628	drawingData['Zstep'] = 0.5
1629	if 'contourLevel' not in drawingData:
1630	drawingData['contourLevel'] = 1.
1631	if 'viewDir' not in drawingData:
1632	drawingData['viewDir'] = [0,0,1]
1633	if 'Quaternion' not in drawingData:
1634	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1635	if 'showRigidBodies' not in drawingData:
1636	drawingData['showRigidBodies'] = True
1637	cx,ct,cs,ci = [0,0,0,0]
1638	if generalData['Type'] == 'nuclear':
1639	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1640	elif generalData['Type'] == 'macromolecular':
1641	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1642	elif generalData['Type'] == 'magnetic':
1643	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1644	# elif generalData['Type'] == 'modulated':
1645	# ????? for future
1646	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1647	if not drawingData.get('Atoms'):
1648	for atom in atomData:
1649	DrawAtomAdd(drawingData,atom)
1650	data['Drawing'] = drawingData
1651
1652	def DrawAtomAdd(drawingData,atom):
1653	drawingData['Atoms'].append(MakeDrawAtom(atom))
1654
1655	def OnRestraint(event):
1656	indx = drawAtoms.GetSelectedRows()
1657	restData = G2frame.PatternTree.GetItemPyData(
1658	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1659	drawingData = data['Drawing']
1660	generalData = data['General']
1661	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1662	cx,ct,cs,ci = drawingData['atomPtrs']
1663	atomData = drawingData['Atoms']
1664	atNames = []
1665	atXYZ = []
1666	atSymOp = []
1667	atIndx = []
1668	for item in indx:
1669	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1670	atSymOp.append(atomData[item][cs-1])
1671	atIndx.append(atomData[item][ci])
1672	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1673	try:
1674	bondData = restData[PhaseName]['Bond']
1675	except KeyError:
1676	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1677	restData[PhaseName] = {}
1678	restData[PhaseName]['Bond'] = bondData
1679	dist = G2mth.getRestDist(atXYZ,Amat)
1680	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1681	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1682	try:
1683	angleData = restData[PhaseName]['Angle']
1684	except KeyError:
1685	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1686	restData[PhaseName] = {}
1687	restData[PhaseName]['Angle'] = angleData
1688	angle = G2mth.getRestAngle(atXYZ,Amat)
1689	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1690	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1691	try:
1692	planeData = restData[PhaseName]['Plane']
1693	except KeyError:
1694	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1695	restData[PhaseName] = {}
1696	restData[PhaseName]['Plane'] = planeData
1697	plane = G2mth.getRestPlane(atXYZ,Amat)
1698	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1699	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1700	try:
1701	chiralData = restData[PhaseName]['Chiral']
1702	except KeyError:
1703	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1704	restData[PhaseName] = {}
1705	restData[PhaseName]['Chiral'] = chiralData
1706	volume = G2mth.getRestChiral(atXYZ,Amat)
1707	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1708	else:
1709	print '**** ERROR wrong number of atoms selected for this restraint'
1710	return
1711	G2frame.PatternTree.SetItemPyData(
1712	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1713
1714	def OnDefineRB(event):
1715	indx = drawAtoms.GetSelectedRows()
1716	indx.sort()
1717	RBData = G2frame.PatternTree.GetItemPyData(
1718	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1719	drawingData = data['Drawing']
1720	generalData = data['General']
1721	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1722	cx,ct,cs,ci = drawingData['atomPtrs']
1723	atomData = drawingData['Atoms']
1724	rbXYZ = []
1725	rbType = []
1726	atNames = []
1727	AtInfo = RBData['Residue']['AtInfo']
1728	for i,item in enumerate(indx):
1729	rbtype = atomData[item][ct]
1730	atNames.append(rbtype+str(i))
1731	rbType.append(rbtype)
1732	if rbtype not in AtInfo:
1733	Info = G2elem.GetAtomInfo(rbtype)
1734	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1735	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1736	rbXYZ = np.array(rbXYZ)
1737	rbXYZ -= rbXYZ[0]
1738	rbId = ran.randint(0,sys.maxint)
1739	rbName = 'UNKRB'
1740	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1741	'Edit rigid body name',rbName ,style=wx.OK)
1742	if dlg.ShowModal() == wx.ID_OK:
1743	rbName = dlg.GetValue()
1744	dlg.Destroy()
1745	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1746	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1747	RBData['RBIds']['Residue'].append(rbId)
1748	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1749
1750	################################################################################
1751	##### Atom draw routines
1752	################################################################################
1753
1754	def UpdateDrawAtoms(atomStyle=''):
1755	def RefreshAtomGrid(event):
1756	def SetChoice(name,c,n=0):
1757	choice = []
1758	for r in range(len(atomData)):
1759	if n:
1760	srchStr = str(atomData[r][c][:n])
1761	else:
1762	srchStr = str(atomData[r][c])
1763	if srchStr not in choice:
1764	if n:
1765	choice.append(str(atomData[r][c][:n]))
1766	else:
1767	choice.append(str(atomData[r][c]))
1768	choice.sort()
1769
1770	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1771	if dlg.ShowModal() == wx.ID_OK:
1772	sel = dlg.GetSelections()
1773	parms = []
1774	for x in sel:
1775	parms.append(choice[x])
1776	noSkip = False
1777	drawAtoms.ClearSelection()
1778	drawingData['selectedAtoms'] = []
1779	for row in range(len(atomData)):
1780	test = atomData[row][c]
1781	if n:
1782	test = test[:n]
1783	if test in parms:
1784	drawAtoms.SelectRow(row,True)
1785	drawingData['selectedAtoms'].append(row)
1786	G2plt.PlotStructure(G2frame,data)
1787	dlg.Destroy()
1788
1789	r,c = event.GetRow(),event.GetCol()
1790	if r < 0 and c < 0:
1791	for row in range(drawAtoms.GetNumberRows()):
1792	drawingData['selectedAtoms'].append(row)
1793	drawAtoms.SelectRow(row,True)
1794	elif r < 0: #dclick on col label
1795	sel = -1
1796	Parms = False
1797	noSkip = True
1798	if drawAtoms.GetColLabelValue(c) == 'Style':
1799	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1800	if dlg.ShowModal() == wx.ID_OK:
1801	sel = dlg.GetSelection()
1802	parms = styleChoice[sel]
1803	for r in range(len(atomData)):
1804	atomData[r][c] = parms
1805	drawAtoms.SetCellValue(r,c,parms)
1806	FindBondsDraw()
1807	G2plt.PlotStructure(G2frame,data)
1808	dlg.Destroy()
1809	elif drawAtoms.GetColLabelValue(c) == 'Label':
1810	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1811	if dlg.ShowModal() == wx.ID_OK:
1812	sel = dlg.GetSelection()
1813	parms = labelChoice[sel]
1814	for r in range(len(atomData)):
1815	atomData[r][c] = parms
1816	drawAtoms.SetCellValue(r,c,parms)
1817	dlg.Destroy()
1818	elif drawAtoms.GetColLabelValue(c) == 'Color':
1819	dlg = wx.ColourDialog(G2frame)
1820	if dlg.ShowModal() == wx.ID_OK:
1821	color = dlg.GetColourData().GetColour()
1822	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1823	attr.SetReadOnly(True)
1824	attr.SetBackgroundColour(color)
1825	for r in range(len(atomData)):
1826	atomData[r][c] = color
1827	drawingData['Atoms'][r][c] = color
1828	drawAtoms.SetAttr(r,c,attr)
1829	UpdateDrawAtoms()
1830	dlg.Destroy()
1831	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1832	SetChoice('Residue',c,3)
1833	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1834	SetChoice('1-letter',c,1)
1835	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1836	SetChoice('Chain',c)
1837	elif drawAtoms.GetColLabelValue(c) == 'Name':
1838	SetChoice('Name',c)
1839	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1840	SetChoice('Name',c)
1841	elif drawAtoms.GetColLabelValue(c) == 'Type':
1842	SetChoice('Type',c)
1843	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1844	drawAtoms.ClearSelection()
1845	else:
1846	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1847	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1848	FindBondsDraw()
1849	elif drawAtoms.GetColLabelValue(c) == 'Color':
1850	dlg = wx.ColourDialog(G2frame)
1851	if dlg.ShowModal() == wx.ID_OK:
1852	color = dlg.GetColourData().GetColour()
1853	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1854	attr.SetReadOnly(True)
1855	attr.SetBackgroundColour(color)
1856	atomData[r][c] = color
1857	drawingData['Atoms'][r][c] = color
1858	drawAtoms.SetAttr(i,cs+2,attr)
1859	dlg.Destroy()
1860	UpdateDrawAtoms()
1861	G2plt.PlotStructure(G2frame,data)
1862
1863	def RowSelect(event):
1864	r,c = event.GetRow(),event.GetCol()
1865	if r < 0 and c < 0:
1866	if drawAtoms.IsSelection():
1867	drawAtoms.ClearSelection()
1868	elif c < 0: #only row clicks
1869	if event.ControlDown():
1870	if r in drawAtoms.GetSelectedRows():
1871	drawAtoms.DeselectRow(r)
1872	else:
1873	drawAtoms.SelectRow(r,True)
1874	elif event.ShiftDown():
1875	indxs = drawAtoms.GetSelectedRows()
1876	drawAtoms.ClearSelection()
1877	ibeg = 0
1878	if indxs:
1879	ibeg = indxs[-1]
1880	for row in range(ibeg,r+1):
1881	drawAtoms.SelectRow(row,True)
1882	else:
1883	drawAtoms.ClearSelection()
1884	drawAtoms.SelectRow(r,True)
1885	drawingData['selectedAtoms'] = []
1886	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1887	G2plt.PlotStructure(G2frame,data)
1888
1889	# UpdateDrawAtoms executable code starts here
1890	G2frame.dataFrame.SetStatusText('')
1891	generalData = data['General']
1892	SetupDrawingData()
1893	drawingData = data['Drawing']
1894	cx,ct,cs,ci = drawingData['atomPtrs']
1895	atomData = drawingData['Atoms']
1896	if atomStyle:
1897	for atom in atomData:
1898	atom[cs] = atomStyle
1899	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1900	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1901	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1902	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1903	labelChoice = [' ','type','name','number']
1904	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1905	if generalData['Type'] == 'macromolecular':
1906	colLabels = ['Residue','1-letter','Chain'] + colLabels
1907	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1908	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1909	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1910	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1911	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1912	# elif generalData['Type'] == 'modulated':
1913	# Types += []
1914	# colLabels += []
1915	table = []
1916	rowLabels = []
1917	for i,atom in enumerate(drawingData['Atoms']):
1918	table.append(atom[:colLabels.index('I/A')+1])
1919	rowLabels.append(str(i))
1920
1921	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1922	drawAtoms.SetTable(atomTable, True)
1923	drawAtoms.SetMargins(0,0)
1924	drawAtoms.AutoSizeColumns(True)
1925	drawAtoms.SetColSize(colLabels.index('Style'),80)
1926	drawAtoms.SetColSize(colLabels.index('Color'),50)
1927	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1928	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1929	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1930	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1931	for i,atom in enumerate(drawingData['Atoms']):
1932	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1933	attr.SetReadOnly(True)
1934	attr.SetBackgroundColour(atom[cs+2])
1935	drawAtoms.SetAttr(i,cs+2,attr)
1936	drawAtoms.SetCellValue(i,cs+2,'')
1937	indx = drawingData['selectedAtoms']
1938	if indx:
1939	for r in range(len(atomData)):
1940	if r in indx:
1941	drawAtoms.SelectRow(r)
1942	for c in range(len(colLabels)):
1943	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1944	attr.SetReadOnly(True)
1945	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1946	if colLabels[c] not in ['Style','Label','Color']:
1947	drawAtoms.SetColAttr(c,attr)
1948	if G2frame.dataFrame.PhaseUserSize is None:
1949	G2frame.dataFrame.setSizePosLeft([600,300])
1950	else:
1951	G2frame.dataFrame.Update()
1952
1953	FindBondsDraw()
1954	drawAtoms.ClearSelection()
1955	G2plt.PlotStructure(G2frame,data)
1956
1957	def DrawAtomStyle(event):
1958	indx = drawAtoms.GetSelectedRows()
1959	if indx:
1960	generalData = data['General']
1961	atomData = data['Drawing']['Atoms']
1962	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1963	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1964	if generalData['Type'] == 'macromolecular':
1965	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1966	'backbone','ribbons','schematic']
1967	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1968	if dlg.ShowModal() == wx.ID_OK:
1969	sel = dlg.GetSelection()
1970	parms = styleChoice[sel]
1971	for r in indx:
1972	atomData[r][cs] = parms
1973	drawAtoms.SetCellValue(r,cs,parms)
1974	dlg.Destroy()
1975	FindBondsDraw()
1976	drawAtoms.ClearSelection()
1977	G2plt.PlotStructure(G2frame,data)
1978
1979	def DrawAtomLabel(event):
1980	indx = drawAtoms.GetSelectedRows()
1981	if indx:
1982	generalData = data['General']
1983	atomData = data['Drawing']['Atoms']
1984	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1985	styleChoice = [' ','type','name','number']
1986	if generalData['Type'] == 'macromolecular':
1987	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1988	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1989	if dlg.ShowModal() == wx.ID_OK:
1990	sel = dlg.GetSelection()
1991	parms = styleChoice[sel]
1992	for r in indx:
1993	atomData[r][cs+1] = parms
1994	drawAtoms.SetCellValue(r,cs+1,parms)
1995	dlg.Destroy()
1996	drawAtoms.ClearSelection()
1997	G2plt.PlotStructure(G2frame,data)
1998
1999	def DrawAtomColor(event):
2000
2001	indx = drawAtoms.GetSelectedRows()
2002	if indx:
2003	if len(indx) > 1:
2004	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
2005	else:
2006	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
2007	generalData = data['General']
2008	atomData = data['Drawing']['Atoms']
2009	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2010	atmColors = []
2011	atmTypes = []
2012	for r in indx:
2013	if atomData[r][cs+2] not in atmColors:
2014	atmColors.append(atomData[r][cs+2])
2015	atmTypes.append(atomData[r][ct])
2016	if len(atmColors) > 16:
2017	break
2018	colors = wx.ColourData()
2019	colors.SetChooseFull(True)
2020	dlg = wx.ColourDialog(G2frame)
2021	if dlg.ShowModal() == wx.ID_OK:
2022	for i in range(len(atmColors)):
2023	atmColors[i] = dlg.GetColourData().GetColour()
2024	colorDict = dict(zip(atmTypes,atmColors))
2025	for r in indx:
2026	color = colorDict[atomData[r][ct]]
2027	atomData[r][cs+2] = color
2028	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2029	attr.SetBackgroundColour(color)
2030	drawAtoms.SetAttr(r,cs+2,attr)
2031	data['Drawing']['Atoms'][r][cs+2] = color
2032	drawAtoms.ClearSelection()
2033	dlg.Destroy()
2034	G2frame.dataFrame.SetStatusText('')
2035	G2plt.PlotStructure(G2frame,data)
2036
2037	def ResetAtomColors(event):
2038	generalData = data['General']
2039	atomData = data['Drawing']['Atoms']
2040	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2041	for atom in atomData:
2042	atNum = generalData['AtomTypes'].index(atom[ct])
2043	atom[cs+2] = list(generalData['Color'][atNum])
2044	UpdateDrawAtoms()
2045	drawAtoms.ClearSelection()
2046	G2plt.PlotStructure(G2frame,data)
2047
2048	def SetViewPoint(event):
2049	indx = drawAtoms.GetSelectedRows()
2050	if indx:
2051	atomData = data['Drawing']['Atoms']
2052	cx = data['Drawing']['atomPtrs'][0]
2053	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2054	drawAtoms.ClearSelection() #do I really want to do this?
2055	G2plt.PlotStructure(G2frame,data)
2056
2057	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2058	cx = data['Drawing']['atomPtrs'][0]
2059	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2060	return False
2061	else:
2062	return True
2063
2064	def AddSymEquiv(event):
2065	indx = drawAtoms.GetSelectedRows()
2066	indx.sort()
2067	if indx:
2068	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2069	cx = colLabels.index('x')
2070	cuia = colLabels.index('I/A')
2071	cuij = cuia+2
2072	atomData = data['Drawing']['Atoms']
2073	generalData = data['General']
2074	SGData = generalData['SGData']
2075	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2076	try:
2077	if dlg.ShowModal() == wx.ID_OK:
2078	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2079	Cell = np.array(Cell)
2080	cent = SGData['SGCen'][Cent]
2081	M,T = SGData['SGOps'][Opr]
2082	for ind in indx:
2083	XYZ = np.array(atomData[ind][cx:cx+3])
2084	XYZ = np.inner(M,XYZ)+T
2085	if Inv:
2086	XYZ = -XYZ
2087	XYZ = XYZ+cent+Cell
2088	if Force:
2089	XYZ = G2spc.MoveToUnitCell(XYZ)
2090	if noDuplicate(XYZ,atomData):
2091	atom = copy.copy(atomData[ind])
2092	atom[cx:cx+3] = XYZ
2093	atomOp = atom[cx+3]
2094	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2095	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2096	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2097	if atom[cuia] == 'A':
2098	Uij = atom[cuij:cuij+6]
2099	U = G2spc.Uij2U(Uij)
2100	U = np.inner(np.inner(M,U),M)
2101	Uij = G2spc.U2Uij(U)
2102	atom[cuij:cuij+6] = Uij
2103	atomData.append(atom)
2104	finally:
2105	dlg.Destroy()
2106	UpdateDrawAtoms()
2107	drawAtoms.ClearSelection()
2108	G2plt.PlotStructure(G2frame,data)
2109
2110	def TransformSymEquiv(event):
2111	indx = drawAtoms.GetSelectedRows()
2112	indx.sort()
2113	if indx:
2114	atomData = data['Drawing']['Atoms']
2115	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2116	cx = colLabels.index('x')
2117	cuia = colLabels.index('I/A')
2118	cuij = cuia+2
2119	atomData = data['Drawing']['Atoms']
2120	generalData = data['General']
2121	SGData = generalData['SGData']
2122	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2123	try:
2124	if dlg.ShowModal() == wx.ID_OK:
2125	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2126	Cell = np.array(Cell)
2127	cent = SGData['SGCen'][Cent]
2128	M,T = SGData['SGOps'][Opr]
2129	for ind in indx:
2130	XYZ = np.array(atomData[ind][cx:cx+3])
2131	XYZ = np.inner(M,XYZ)+T
2132	if Inv:
2133	XYZ = -XYZ
2134	XYZ = XYZ+cent+Cell
2135	if Force:
2136	XYZ = G2spc.MoveToUnitCell(XYZ)
2137	atom = atomData[ind]
2138	atom[cx:cx+3] = XYZ
2139	atomOp = atom[cx+3]
2140	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2141	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2142	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2143	if atom[cuia] == 'A':
2144	Uij = atom[cuij:cuij+6]
2145	U = G2spc.Uij2U(Uij)
2146	U = np.inner(np.inner(M,U),M)
2147	Uij = G2spc.U2Uij(U)
2148	atom[cuij:cuij+6] = Uij
2149	data['Drawing']['Atoms'] = atomData
2150	finally:
2151	dlg.Destroy()
2152	UpdateDrawAtoms()
2153	drawAtoms.ClearSelection()
2154	G2plt.PlotStructure(G2frame,data)
2155
2156	def FillCoordSphere(event):
2157	generalData = data['General']
2158	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2159	radii = generalData['BondRadii']
2160	atomTypes = generalData['AtomTypes']
2161	try:
2162	indH = atomTypes.index('H')
2163	radii[indH] = 0.5
2164	except:
2165	pass
2166	indx = drawAtoms.GetSelectedRows()
2167	if indx:
2168	indx.sort()
2169	atomData = data['Drawing']['Atoms']
2170	numAtoms = len(atomData)
2171	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2172	generalData = data['General']
2173	SGData = generalData['SGData']
2174	cellArray = G2lat.CellBlock(1)
2175	wx.BeginBusyCursor()
2176	try:
2177	for ind in indx:
2178	atomA = atomData[ind]
2179	xyzA = np.array(atomA[cx:cx+3])
2180	indA = atomTypes.index(atomA[ct])
2181	for atomB in atomData[:numAtoms]:
2182	indB = atomTypes.index(atomB[ct])
2183	sumR = radii[indA]+radii[indB]
2184	xyzB = np.array(atomB[cx:cx+3])
2185	for xyz in cellArray+xyzB:
2186	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2187	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2188	if noDuplicate(xyz,atomData):
2189	oprB = atomB[cx+3]
2190	C = xyz-xyzB
2191	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2192	newAtom = atomB[:]
2193	newAtom[cx:cx+3] = xyz
2194	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2195	atomData.append(newAtom)
2196	finally:
2197	wx.EndBusyCursor()
2198	data['Drawing']['Atoms'] = atomData
2199	UpdateDrawAtoms()
2200	drawAtoms.ClearSelection()
2201	G2plt.PlotStructure(G2frame,data)
2202
2203	def FillUnitCell(event):
2204	indx = drawAtoms.GetSelectedRows()
2205	indx.sort()
2206	if indx:
2207	atomData = data['Drawing']['Atoms']
2208	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2209	cx = colLabels.index('x')
2210	cuia = colLabels.index('I/A')
2211	cuij = cuia+2
2212	generalData = data['General']
2213	SGData = generalData['SGData']
2214	wx.BeginBusyCursor()
2215	try:
2216	for ind in indx:
2217	atom = atomData[ind]
2218	XYZ = np.array(atom[cx:cx+3])
2219	if atom[cuia] == 'A':
2220	Uij = atom[cuij:cuij+6]
2221	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2222	for item in result:
2223	atom = copy.copy(atomData[ind])
2224	atom[cx:cx+3] = item[0]
2225	atom[cx+3] = str(item[2])+'+' \
2226	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2227	atom[cuij:cuij+6] = item[1]
2228	Opp = G2spc.Opposite(item[0])
2229	for xyz in Opp:
2230	if noDuplicate(xyz,atomData):
2231	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2232	cell = '1'+'+'+ \
2233	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2234	atom[cx:cx+3] = xyz
2235	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2236	atomData.append(atom[:])
2237	else:
2238	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2239	for item in result:
2240	atom = copy.copy(atomData[ind])
2241	atom[cx:cx+3] = item[0]
2242	atom[cx+3] = str(item[1])+'+' \
2243	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2244	Opp = G2spc.Opposite(item[0])
2245	for xyz in Opp:
2246	if noDuplicate(xyz,atomData):
2247	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2248	cell = '1'+'+'+ \
2249	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2250	atom[cx:cx+3] = xyz
2251	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2252	atomData.append(atom[:])
2253	data['Drawing']['Atoms'] = atomData
2254	finally:
2255	wx.EndBusyCursor()
2256	UpdateDrawAtoms()
2257	drawAtoms.ClearSelection()
2258	G2plt.PlotStructure(G2frame,data)
2259
2260	def FindBondsToo(): #works but slow for large structures - keep as reference
2261	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2262	atomData = data['Drawing']['Atoms']
2263	generalData = data['General']
2264	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2265	radii = generalData['BondRadii']
2266	atomTypes = generalData['AtomTypes']
2267	try:
2268	indH = atomTypes.index('H')
2269	radii[indH] = 0.5
2270	except:
2271	pass
2272	for atom in atomData:
2273	atom[-1] = []
2274	Atoms = []
2275	for i,atom in enumerate(atomData):
2276	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2277	for atomA in Atoms:
2278	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2279	for atomB in Atoms:
2280	Dx = atomB[1]-atomA[1]
2281	DX = np.inner(Amat,Dx)
2282	dist = np.sqrt(np.sum(DX**2))
2283	sumR = atomA[3]+atomB[3]
2284	if 0.5 < dist <= 0.85*sumR:
2285	i = atomA[0]
2286	if atomA[2] == 'polyhedra':
2287	atomData[i][-1].append(DX)
2288	elif atomB[1] != 'polyhedra':
2289	j = atomB[0]
2290	atomData[i][-1].append(Dx*atomA[3]/sumR)
2291	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2292
2293	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2294	import numpy.ma as ma
2295	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2296	hydro = data['Drawing']['showHydrogen']
2297	atomData = data['Drawing']['Atoms']
2298	generalData = data['General']
2299	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2300	radii = generalData['BondRadii']
2301	atomTypes = generalData['AtomTypes']
2302	try:
2303	indH = atomTypes.index('H')
2304	radii[indH] = 0.5
2305	except:
2306	pass
2307	for atom in atomData:
2308	atom[-2] = [] #clear out old bonds/polyhedra
2309	atom[-1] = []
2310	Indx = range(len(atomData))
2311	Atoms = []
2312	Styles = []
2313	Radii = []
2314	for atom in atomData:
2315	Atoms.append(np.array(atom[cx:cx+3]))
2316	Styles.append(atom[cs])
2317	try:
2318	if not hydro and atom[ct] == 'H':
2319	Radii.append(0.0)
2320	else:
2321	Radii.append(radii[atomTypes.index(atom[ct])])
2322	except ValueError: #changed atom type!
2323	Radii.append(0.20)
2324	Atoms = np.array(Atoms)
2325	Radii = np.array(Radii)
2326	IASR = zip(Indx,Atoms,Styles,Radii)
2327	for atomA in IASR:
2328	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2329	Dx = Atoms-atomA[1]
2330	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
2331	sumR = atomA[3]+Radii
2332	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2333	i = atomA[0]
2334	for j in IndB[0]:
2335	if Styles[i] == 'polyhedra':
2336	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2337	elif Styles[j] != 'polyhedra' and j > i:
2338	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2339	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2340	if Styles[i] == 'polyhedra':
2341	Bonds = atomData[i][-2]
2342	Faces = []
2343	if len(Bonds) > 2:
2344	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2345	for face in FaceGen:
2346	vol = nl.det(face)
2347	if abs(vol) > 1. or len(Bonds) == 3:
2348	if vol < 0.:
2349	face = [face[0],face[2],face[1]]
2350	face = np.array(face)
2351	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2352	norm = np.cross(face[1]-face[0],face[2]-face[0])
2353	norm /= np.sqrt(np.sum(norm**2))
2354	Faces.append([face,norm])
2355	atomData[i][-1] = Faces
2356
2357	def DrawAtomsDelete(event):
2358	indx = drawAtoms.GetSelectedRows()
2359	indx.sort()
2360	if indx:
2361	atomData = data['Drawing']['Atoms']
2362	indx.reverse()
2363	for ind in indx:
2364	del atomData[ind]
2365	UpdateDrawAtoms()
2366	drawAtoms.ClearSelection()
2367	G2plt.PlotStructure(G2frame,data)
2368	event.StopPropagation()
2369
2370	def OnReloadDrawAtoms(event):
2371	data['Drawing']['Atoms'] = []
2372	UpdateDrawAtoms()
2373	drawAtoms.ClearSelection()
2374	G2plt.PlotStructure(G2frame,data)
2375	event.StopPropagation()
2376
2377	def DrawAtomsDeleteByIDs(IDs):
2378	atomData = data['Drawing']['Atoms']
2379	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2380	indx.reverse()
2381	for ind in indx:
2382	del atomData[ind]
2383
2384	def ChangeDrawAtomsByIDs(colName,IDs,value):
2385	atomData = data['Drawing']['Atoms']
2386	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2387	if colName == 'Name':
2388	col = ct-1
2389	elif colName == 'Type':
2390	col = ct
2391	elif colName == 'I/A':
2392	col = cs
2393	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2394	for ind in indx:
2395	atomData[ind][col] = value
2396
2397	def OnDrawPlane(event):
2398	indx = drawAtoms.GetSelectedRows()
2399	if len(indx) < 4:
2400	print '**** ERROR - need 4+ atoms for plane calculation'
2401	return
2402	PlaneData = {}
2403	drawingData = data['Drawing']
2404	atomData = drawingData['Atoms']
2405	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2406	cx = colLabels.index('x')
2407	cn = colLabels.index('Name')
2408	xyz = []
2409	for i,atom in enumerate(atomData):
2410	if i in indx:
2411	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2412	generalData = data['General']
2413	PlaneData['Name'] = generalData['Name']
2414	PlaneData['Atoms'] = xyz
2415	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2416	G2stMn.BestPlane(PlaneData)
2417
2418	def OnDrawDistVP(event):
2419	# distance to view point
2420	indx = drawAtoms.GetSelectedRows()
2421	if not indx:
2422	print '***** ERROR - no atoms selected'
2423	return
2424	generalData = data['General']
2425	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2426	drawingData = data['Drawing']
2427	viewPt = np.array(drawingData['viewPoint'][0])
2428	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2429	atomDData = drawingData['Atoms']
2430	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2431	cx = colLabels.index('x')
2432	cn = colLabels.index('Name')
2433	for i in indx:
2434	atom = atomDData[i]
2435	Dx = np.array(atom[cx:cx+3])-viewPt
2436	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2437	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2438
2439	def OnDrawDAT(event):
2440	#distance, angle, torsion
2441	indx = drawAtoms.GetSelectedRows()
2442	if len(indx) not in [2,3,4]:
2443	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2444	return
2445	DATData = {}
2446	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2447	drawingData = data['Drawing']
2448	atomData = data['Atoms']
2449	atomDData = drawingData['Atoms']
2450	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2451	cx = colLabels.index('x')
2452	cn = colLabels.index('Name')
2453	cid = colLabels.index('I/A')+8
2454	xyz = []
2455	Oxyz = []
2456	DATData['Natoms'] = len(indx)
2457	for i in indx:
2458	atom = atomDData[i]
2459	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2460	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2461	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2462	DATData['Datoms'] = xyz
2463	DATData['Oatoms'] = Oxyz
2464	generalData = data['General']
2465	DATData['Name'] = generalData['Name']
2466	DATData['SGData'] = generalData['SGData']
2467	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2468	if 'pId' in data:
2469	DATData['pId'] = data['pId']
2470	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2471	G2stMn.DisAglTor(DATData)
2472
2473	################################################################################
2474	#### Draw Options page
2475	################################################################################
2476
2477	def UpdateDrawOptions():
2478	import copy
2479	import wx.lib.colourselect as wcs
2480	def SlopSizer():
2481	def OnCameraPos(event):
2482	drawingData['cameraPos'] = cameraPos.GetValue()
2483	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2484	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2485	G2plt.PlotStructure(G2frame,data)
2486
2487	def OnZclip(event):
2488	drawingData['Zclip'] = Zclip.GetValue()
2489	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2490	G2plt.PlotStructure(G2frame,data)
2491
2492	def OnZstep(event):
2493	try:
2494	step = float(Zstep.GetValue())
2495	if not (0.01 <= step <= 1.0):
2496	raise ValueError
2497	except ValueError:
2498	step = drawingData['Zstep']
2499	drawingData['Zstep'] = step
2500	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2501
2502	def OnMoveZ(event):
2503	move = MoveZ.GetValue()*drawingData['Zstep']
2504	MoveZ.SetValue(0)
2505	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2506	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2507	VD /= np.sqrt(np.sum(VD**2))
2508	VP += move*VD
2509	VP = np.inner(Bmat,VP)
2510	drawingData['viewPoint'][0] = VP
2511	panel = drawOptions.GetChildren()
2512	names = [child.GetName() for child in panel]
2513	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2514	G2plt.PlotStructure(G2frame,data)
2515
2516	def OnVdWScale(event):
2517	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2518	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2519	G2plt.PlotStructure(G2frame,data)
2520
2521	def OnEllipseProb(event):
2522	drawingData['ellipseProb'] = ellipseProb.GetValue()
2523	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2524	G2plt.PlotStructure(G2frame,data)
2525
2526	def OnBallScale(event):
2527	drawingData['ballScale'] = ballScale.GetValue()/100.
2528	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2529	G2plt.PlotStructure(G2frame,data)
2530
2531	def OnBondRadius(event):
2532	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2533	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2534	G2plt.PlotStructure(G2frame,data)
2535
2536	def OnContourLevel(event):
2537	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2538	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2539	G2plt.PlotStructure(G2frame,data)
2540
2541	def OnMapSize(event):
2542	drawingData['mapSize'] = mapSize.GetValue()/10.
2543	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2544	G2plt.PlotStructure(G2frame,data)
2545
2546
2547	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2548	slideSizer = wx.FlexGridSizer(7,2)
2549	slideSizer.AddGrowableCol(1,1)
2550
2551	cameraPosTxt = wx.StaticText(drawOptions,-1,
2552	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2553	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2554	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2555	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2556	cameraPos.SetRange(10,500)
2557	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2558	G2frame.dataDisplay.cameraSlider = cameraPos
2559	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2560
2561	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2562	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2563	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2564	Zclip.SetRange(1,99)
2565	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2566	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2567
2568	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2569	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2570	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2571	style=wx.TE_PROCESS_ENTER)
2572	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2573	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2574	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2575	slideSizer.Add(ZstepSizer)
2576	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2577	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2578	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2579	MoveZ.SetValue(0)
2580	MoveZ.SetRange(-1,1)
2581	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2582	MoveSizer.Add(MoveZ)
2583	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2584
2585	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2586	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2587	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2588	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2589	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2590
2591	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2592	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2593	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2594	ellipseProb.SetRange(1,99)
2595	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2596	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2597
2598	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2599	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2600	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2601	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2602	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2603
2604	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2605	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2606	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2607	bondRadius.SetRange(1,25)
2608	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2609	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2610
2611	if generalData['Map']['rhoMax']:
2612	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2613	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2614	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2615	contourLevel.SetRange(1,100)
2616	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2617	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2618	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2619	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2620	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2621	mapSize.SetRange(1,100)
2622	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2623	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2624
2625	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2626	slopSizer.Add((10,5),0)
2627	slopSizer.SetMinSize(wx.Size(350,10))
2628	return slopSizer
2629
2630	def ShowSizer():
2631
2632	def OnBackColor(event):
2633	drawingData['backColor'] = event.GetValue()
2634	G2plt.PlotStructure(G2frame,data)
2635
2636	def OnShowABC(event):
2637	drawingData['showABC'] = showABC.GetValue()
2638	G2plt.PlotStructure(G2frame,data)
2639
2640	def OnShowUnitCell(event):
2641	drawingData['unitCellBox'] = unitCellBox.GetValue()
2642	G2plt.PlotStructure(G2frame,data)
2643
2644	def OnShowHyd(event):
2645	drawingData['showHydrogen'] = showHydrogen.GetValue()
2646	FindBondsDraw()
2647	G2plt.PlotStructure(G2frame,data)
2648
2649	def OnShowRB(event):
2650	drawingData['showRigidBodies'] = showRB.GetValue()
2651	FindBondsDraw()
2652	G2plt.PlotStructure(G2frame,data)
2653
2654	def OnViewPoint(event):
2655	Obj = event.GetEventObject()
2656	viewPt = Obj.GetValue().split()
2657	try:
2658	VP = [float(viewPt[i]) for i in range(3)]
2659	except (ValueError,IndexError):
2660	VP = drawingData['viewPoint'][0]
2661	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2662	drawingData['viewPoint'][0] = VP
2663	G2plt.PlotStructure(G2frame,data)
2664
2665	def OnViewDir(event):
2666	Obj = event.GetEventObject()
2667	viewDir = Obj.GetValue().split()
2668	try:
2669	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2670	VD = np.array([float(viewDir[i]) for i in range(3)])
2671	VC = np.inner(Amat,VD)
2672	VC /= np.sqrt(np.sum(VC**2))
2673	V = np.array(drawingData['viewDir'])
2674	VB = np.inner(Amat,V)
2675	VB /= np.sqrt(np.sum(VB**2))
2676	VX = np.cross(VC,VB)
2677	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2678	QV = G2mth.AVdeg2Q(A,VX)
2679	Q = drawingData['Quaternion']
2680	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2681	except (ValueError,IndexError):
2682	VD = drawingData['viewDir']
2683	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2684	drawingData['viewDir'] = VD
2685	G2plt.PlotStructure(G2frame,data)
2686
2687	showSizer = wx.BoxSizer(wx.VERTICAL)
2688	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2689	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2690	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2691	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2692	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2693	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2694	VD = drawingData['viewDir']
2695	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2696	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2697	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2698	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2699	G2frame.dataDisplay.viewDir = viewDir
2700	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2701	showSizer.Add(lineSizer)
2702	showSizer.Add((0,5),0)
2703
2704	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2705	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2706	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2707	showABC.SetValue(drawingData['showABC'])
2708	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2709	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2710	VP = drawingData['viewPoint'][0]
2711	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2712	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2713	G2frame.dataDisplay.viewPoint = viewPoint
2714	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2715	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2716	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2717	showSizer.Add(lineSizer)
2718	showSizer.Add((0,5),0)
2719
2720	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2721
2722	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2723	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2724	unitCellBox.SetValue(drawingData['unitCellBox'])
2725	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2726
2727	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2728	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2729	showHydrogen.SetValue(drawingData['showHydrogen'])
2730	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2731
2732	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2733	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2734	showRB.SetValue(drawingData['showRigidBodies'])
2735	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2736
2737	showSizer.Add(line2Sizer)
2738	return showSizer
2739
2740	def RadSizer():
2741
2742	def OnSizeHatoms(event):
2743	try:
2744	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2745	except ValueError:
2746	value = 0.5
2747	drawingData['sizeH'] = value
2748	sizeH.SetValue("%.2f"%(value))
2749	G2plt.PlotStructure(G2frame,data)
2750
2751	def OnRadFactor(event):
2752	try:
2753	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2754	except ValueError:
2755	value = 0.85
2756	drawingData['radiusFactor'] = value
2757	radFactor.SetValue("%.2f"%(value))
2758	FindBondsDraw()
2759	G2plt.PlotStructure(G2frame,data)
2760
2761	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2762	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2763	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2764	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2765	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2766	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2767
2768	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2769	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2770	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2771	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2772	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2773	return radSizer
2774
2775	# UpdateDrawOptions exectable code starts here
2776	generalData = data['General']
2777	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2778	SetupDrawingData()
2779	drawingData = data['Drawing']
2780	if generalData['Type'] == 'nuclear':
2781	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2782	elif generalData['Type'] == 'macromolecular':
2783	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2784
2785	G2frame.dataFrame.SetStatusText('')
2786	if drawOptions.GetSizer():
2787	drawOptions.GetSizer().Clear(True)
2788	mainSizer = wx.BoxSizer(wx.VERTICAL)
2789	mainSizer.Add((5,5),0)
2790	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2791	mainSizer.Add((5,5),0)
2792	mainSizer.Add(SlopSizer(),0)
2793	mainSizer.Add((5,5),0)
2794	mainSizer.Add(ShowSizer(),0,)
2795	mainSizer.Add((5,5),0)
2796	mainSizer.Add(RadSizer(),0,)
2797
2798	drawOptions.SetSizer(mainSizer)
2799	#if G2frame.dataFrame.PhaseUserSize is None:
2800	if True: # Bob wants this tab to always resize -- let's try that.
2801	Size = mainSizer.Fit(G2frame.dataFrame)
2802	# Size[0] = max(Size[0]+35,400) # leave some extra room and don't get too small
2803	Size[0] += 35 #compensate for scroll bar
2804	Size[1] = max(Size[1]+35,350) #compensate for status bar
2805	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2806	G2frame.dataFrame.setSizePosLeft(Size)
2807	else:
2808	Size = G2frame.dataFrame.PhaseUserSize
2809	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2810	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
2811	drawOptions.SetVirtualSize(Size)
2812	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2813	G2frame.dataFrame.Update()
2814	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2815
2816	################################################################################
2817	#### Texture routines
2818	################################################################################
2819
2820	def UpdateTexture():
2821	def SetSHCoef():
2822	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2823	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2824	SHCoeff = textureData['SH Coeff'][1]
2825	for cofName in SHCoeff:
2826	if cofName in cofNames:
2827	newSHCoef[cofName] = SHCoeff[cofName]
2828	return newSHCoef
2829
2830	def OnShOrder(event):
2831	Obj = event.GetEventObject()
2832	textureData['Order'] = int(Obj.GetValue())
2833	textureData['SH Coeff'][1] = SetSHCoef()
2834	wx.CallAfter(UpdateTexture)
2835	G2plt.PlotTexture(G2frame,data)
2836
2837	def OnShModel(event):
2838	Obj = event.GetEventObject()
2839	textureData['Model'] = Obj.GetValue()
2840	textureData['SH Coeff'][1] = SetSHCoef()
2841	wx.CallAfter(UpdateTexture)
2842	G2plt.PlotTexture(G2frame,data)
2843
2844	def OnSHRefine(event):
2845	Obj = event.GetEventObject()
2846	textureData['SH Coeff'][0] = Obj.GetValue()
2847
2848	def OnSHShow(event):
2849	Obj = event.GetEventObject()
2850	textureData['SHShow'] = Obj.GetValue()
2851	wx.CallAfter(UpdateTexture)
2852
2853	def OnProjSel(event):
2854	Obj = event.GetEventObject()
2855	G2frame.Projection = Obj.GetValue()
2856	G2plt.PlotTexture(G2frame,data)
2857
2858	def OnColorSel(event):
2859	Obj = event.GetEventObject()
2860	G2frame.ContourColor = Obj.GetValue()
2861	G2plt.PlotTexture(G2frame,data)
2862
2863	def OnAngRef(event):
2864	Obj = event.GetEventObject()
2865	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2866
2867	def OnAngValue(event):
2868	Obj = event.GetEventObject()
2869	try:
2870	value = float(Obj.GetValue())
2871	except ValueError:
2872	value = textureData[valIndx[Obj.GetId()]][1]
2873	Obj.SetValue('%8.2f'%(value))
2874	textureData[valIndx[Obj.GetId()]][1] = value
2875
2876	def OnODFValue(event):
2877	Obj = event.GetEventObject()
2878	try:
2879	value = float(Obj.GetValue())
2880	except ValueError:
2881	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2882	Obj.SetValue('%8.3f'%(value))
2883	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2884	G2plt.PlotTexture(G2frame,data)
2885
2886	def OnPfType(event):
2887	Obj = event.GetEventObject()
2888	textureData['PlotType'] = Obj.GetValue()
2889	wx.CallAfter(UpdateTexture)
2890	G2plt.PlotTexture(G2frame,data)
2891
2892	def OnPFValue(event):
2893	Obj = event.GetEventObject()
2894	Saxis = Obj.GetValue().split()
2895	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2896	try:
2897	hkl = [int(Saxis[i]) for i in range(3)]
2898	except (ValueError,IndexError):
2899	hkl = textureData['PFhkl']
2900	if not np.any(np.array(hkl)): #can't be all zeros!
2901	hkl = textureData['PFhkl']
2902	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2903	textureData['PFhkl'] = hkl
2904	else:
2905	try:
2906	xyz = [float(Saxis[i]) for i in range(3)]
2907	except (ValueError,IndexError):
2908	xyz = textureData['PFxyz']
2909	if not np.any(np.array(xyz)): #can't be all zeros!
2910	xyz = textureData['PFxyz']
2911	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2912	textureData['PFxyz'] = xyz
2913	G2plt.PlotTexture(G2frame,data)
2914
2915	# UpdateTexture executable starts here
2916	G2frame.dataFrame.SetStatusText('')
2917	generalData = data['General']
2918	SGData = generalData['SGData']
2919	try:
2920	textureData = generalData['SH Texture']
2921	except KeyError: #fix old files!
2922	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2923	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2924	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2925	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2926	if 'SHShow' not in textureData: #another fix
2927	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2928	try: #another fix!
2929	x = textureData['PlotType']
2930	except KeyError:
2931	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2932	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2933	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2934	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2935	G2frame.dataFrame.RefineTexture.Enable(True)
2936	shAngles = ['omega','chi','phi']
2937	if Texture.GetSizer():
2938	Texture.GetSizer().Clear(True)
2939	mainSizer = wx.BoxSizer(wx.VERTICAL)
2940	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2941	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2942	titleSizer.Add(wx.StaticText(Texture,-1,
2943	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2944	0,wx.ALIGN_CENTER_VERTICAL)
2945	mainSizer.Add(titleSizer,0)
2946	mainSizer.Add((0,5),0)
2947	shSizer = wx.FlexGridSizer(1,6,5,5)
2948	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2949	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2950	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2951	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2952	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2953	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2954	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2955	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2956	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2957	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2958	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2959	shRef.SetValue(textureData['SH Coeff'][0])
2960	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2961	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2962	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2963	shShow.SetValue(textureData['SHShow'])
2964	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2965	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2966	mainSizer.Add(shSizer,0,0)
2967	mainSizer.Add((0,5),0)
2968	PTSizer = wx.FlexGridSizer(2,4,5,5)
2969	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2970	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2971	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2972	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2973	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2974	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2975	if 'Axial' not in textureData['PlotType']:
2976	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2977	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2978	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2979	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2980	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2981	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2982	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2983	PH = textureData['PFhkl']
2984	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2985	else:
2986	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2987	PX = textureData['PFxyz']
2988	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2989	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2990	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2991	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2992	if 'Axial' not in textureData['PlotType']:
2993	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2994	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2995	choice.sort()
2996	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2997	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2998	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2999	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
3000	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
3001	mainSizer.Add((0,5),0)
3002	if textureData['SHShow']:
3003	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
3004	mainSizer.Add((0,5),0)
3005	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3006	ODFIndx = {}
3007	ODFkeys = textureData['SH Coeff'][1].keys()
3008	ODFkeys.sort()
3009	for item in ODFkeys:
3010	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
3011	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
3012	ODFIndx[ODFval.GetId()] = item
3013	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3014	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3015	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3016	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
3017	mainSizer.Add((0,5),0)
3018	mainSizer.Add((0,5),0)
3019	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
3020	mainSizer.Add((0,5),0)
3021	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3022	angIndx = {}
3023	valIndx = {}
3024	for item in ['Sample omega','Sample chi','Sample phi']:
3025	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3026	angRef.SetValue(textureData[item][0])
3027	angIndx[angRef.GetId()] = item
3028	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3029	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3030	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3031	valIndx[angVal.GetId()] = item
3032	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3033	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3034	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3035	angSizer.Add((5,0),0)
3036	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3037	Texture.SetSizer(mainSizer,True)
3038	if G2frame.dataFrame.PhaseUserSize is None:
3039	mainSizer.Fit(G2frame.dataFrame)
3040	Size = mainSizer.GetMinSize()
3041	Size[0] += 40
3042	Size[1] = max(Size[1],250) + 35
3043	Texture.SetSize(Size)
3044	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3045	Size[1] = min(Size[1],450)
3046	G2frame.dataFrame.setSizePosLeft(Size)
3047	else:
3048	Size = G2frame.dataFrame.PhaseUserSize
3049	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3050	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3051	G2frame.dataFrame.Update()
3052	################################################################################
3053	##### DData routines - GUI stuff in GSASIIddataGUI.py
3054	################################################################################
3055
3056	def OnHklfAdd(event):
3057	UseList = data['Histograms']
3058	keyList = UseList.keys()
3059	TextList = []
3060	if G2frame.PatternTree.GetCount():
3061	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3062	while item:
3063	name = G2frame.PatternTree.GetItemText(item)
3064	if name not in keyList and 'HKLF' in name:
3065	TextList.append(name)
3066	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3067	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3068	try:
3069	if dlg.ShowModal() == wx.ID_OK:
3070	result = dlg.GetSelections()
3071	for i in result:
3072	histoName = TextList[i]
3073	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3074	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3075	'Extinction':['Lorentzian','None',
3076	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3077	wx.BeginBusyCursor()
3078	UpdateHKLFdata(histoName)
3079	wx.EndBusyCursor()
3080	data['Histograms'] = UseList
3081	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3082	finally:
3083	dlg.Destroy()
3084
3085	def UpdateHKLFdata(histoName):
3086	generalData = data['General']
3087	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3088	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3089	SGData = generalData['SGData']
3090	Cell = generalData['Cell'][1:7]
3091	G,g = G2lat.cell2Gmat(Cell)
3092	for ref in reflData:
3093	H = ref[:3]
3094	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3095	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3096	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3097
3098	def OnPwdrAdd(event):
3099	generalData = data['General']
3100	SGData = generalData['SGData']
3101	UseList = data['Histograms']
3102	newList = []
3103	NShkl = len(G2spc.MustrainNames(SGData))
3104	NDij = len(G2spc.HStrainNames(SGData))
3105	keyList = UseList.keys()
3106	TextList = ['All PWDR']
3107	if G2frame.PatternTree.GetCount():
3108	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3109	while item:
3110	name = G2frame.PatternTree.GetItemText(item)
3111	if name not in keyList and 'PWDR' in name:
3112	TextList.append(name)
3113	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3114	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3115	try:
3116	if dlg.ShowModal() == wx.ID_OK:
3117	result = dlg.GetSelections()
3118	for i in result: newList.append(TextList[i])
3119	if 'All PWDR' in newList:
3120	newList = TextList[1:]
3121	for histoName in newList:
3122	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3123	UseList[histoName] = {'Histogram':histoName,'Show':False,
3124	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3125	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3126	[1.,1.,1.,0.,0.,0.],6*[False,]],
3127	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3128	NShkl[0.01,],NShkl[False,]],
3129	'HStrain':[NDij[0.0,],NDij[False,]],
3130	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3131	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3132	refList[generalData['Name']] = []
3133	data['Histograms'] = UseList
3134	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3135	finally:
3136	dlg.Destroy()
3137
3138	def OnDataDelete(event):
3139	UseList = data['Histograms']
3140	keyList = ['All',]+UseList.keys()
3141	keyList.sort()
3142	DelList = []
3143	if UseList:
3144	DelList = []
3145	dlg = wx.MultiChoiceDialog(G2frame,
3146	'Which histogram to delete from this phase?', 'Delete histogram',
3147	keyList, wx.CHOICEDLG_STYLE)
3148	try:
3149	if dlg.ShowModal() == wx.ID_OK:
3150	result = dlg.GetSelections()
3151	for i in result:
3152	DelList.append(keyList[i])
3153	if 'All' in DelList:
3154	DelList = keyList[1:]
3155	for i in DelList:
3156	del UseList[i]
3157	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3158	finally:
3159	dlg.Destroy()
3160
3161	################################################################################
3162	##### Rigid bodies
3163	################################################################################
3164
3165	def FillRigidBodyGrid(refresh=True):
3166	'''Fill the Rigid Body Phase information tab page.
3167	Note that the page is a ScrolledWindow, not a Grid
3168	'''
3169	def OnThermSel(event): #needs to be seen by VecRbSizer!
3170	Obj = event.GetEventObject()
3171	RBObj = Indx[Obj.GetId()]
3172	val = Obj.GetValue()
3173	if val == 'Uiso':
3174	RBObj['ThermalMotion'][0] = 'Uiso'
3175	elif val == 'T':
3176	RBObj['ThermalMotion'][0] = 'T'
3177	elif val == 'TL':
3178	RBObj['ThermalMotion'][0] = 'TL'
3179	elif val == 'TLS':
3180	RBObj['ThermalMotion'][0] = 'TLS'
3181	wx.CallAfter(FillRigidBodyGrid,True)
3182
3183	def ThermDataSizer(RBObj):
3184
3185	def OnThermval(event):
3186	Obj = event.GetEventObject()
3187	item = Indx[Obj.GetId()]
3188	try:
3189	val = float(Obj.GetValue())
3190	RBObj['ThermalMotion'][1][item] = val
3191	except ValueError:
3192	pass
3193	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3194	G2plt.PlotStructure(G2frame,data)
3195
3196	def OnTLSRef(event):
3197	Obj = event.GetEventObject()
3198	item = Indx[Obj.GetId()]
3199	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3200
3201	thermSizer = wx.FlexGridSizer(1,9,5,5)
3202	model = RBObj['ThermalMotion']
3203	if model[0] == 'Uiso':
3204	names = ['Uiso',]
3205	elif 'T' in model[0]:
3206	names = ['T11','T22','T33','T12','T13','T23']
3207	if 'L' in model[0]:
3208	names += ['L11','L22','L33','L12','L13','L23']
3209	if 'S' in model[0]:
3210	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3211	for i,name in enumerate(names):
3212	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3213	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3214	style=wx.TE_PROCESS_ENTER)
3215	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3216	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3217	Indx[thermVal.GetId()] = i
3218	thermSizer.Add(thermVal)
3219	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3220	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3221	Tcheck.SetValue(model[2][i])
3222	Indx[Tcheck.GetId()] = i
3223	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3224	return thermSizer
3225
3226	def LocationSizer(RBObj,rbType):
3227
3228	def OnOrigRef(event):
3229	RBObj['Orig'][1] = Ocheck.GetValue()
3230
3231	def OnOrienRef(event):
3232	RBObj['Orient'][1] = Qcheck.GetValue()
3233
3234	def OnOrigX(event):
3235	Obj = event.GetEventObject()
3236	item = Indx[Obj.GetId()]
3237	try:
3238	val = float(Obj.GetValue())
3239	RBObj['Orig'][0][item] = val
3240	Obj.SetValue('%8.5f'%(val))
3241	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3242	for i,id in enumerate(RBObj['Ids']):
3243	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3244	data['Drawing']['Atoms'] = []
3245	UpdateDrawAtoms(atomStyle)
3246	G2plt.PlotStructure(G2frame,data)
3247	except ValueError:
3248	pass
3249
3250	def OnOrien(event):
3251	Obj = event.GetEventObject()
3252	item = Indx[Obj.GetId()]
3253	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3254	V = np.inner(Bmat,V)
3255	try:
3256	val = float(Obj.GetValue())
3257	if item:
3258	V[item-1] = val
3259	else:
3260	A = val
3261	Obj.SetValue('%8.5f'%(val))
3262	V = np.inner(Amat,V)
3263	Q = G2mth.AVdeg2Q(A,V)
3264	if not any(Q):
3265	raise ValueError
3266	RBObj['Orient'][0] = Q
3267	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3268	for i,id in enumerate(RBObj['Ids']):
3269	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3270	data['Drawing']['Atoms'] = []
3271	UpdateDrawAtoms(atomStyle)
3272	G2plt.PlotStructure(G2frame,data)
3273	except ValueError:
3274	pass
3275
3276	topSizer = wx.FlexGridSizer(2,6,5,5)
3277	Orig = RBObj['Orig'][0]
3278	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3279	Orien = [Orien,]
3280	Orien.extend(OrienV/nl.norm(OrienV))
3281	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3282	for ix,x in enumerate(Orig):
3283	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3284	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3285	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3286	Indx[origX.GetId()] = ix
3287	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3288	topSizer.Add((5,0),)
3289	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3290	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3291	Ocheck.SetValue(RBObj['Orig'][1])
3292	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3293	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3294	for ix,x in enumerate(Orien):
3295	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3296	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3297	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3298	Indx[orien.GetId()] = ix
3299	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3300	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3301	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3302	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3303	Qcheck.SetValue(RBObj['Orient'][1])
3304	topSizer.Add(Qcheck)
3305	return topSizer
3306
3307	def ResrbSizer(RBObj):
3308	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3309
3310	def OnTorsionRef(event):
3311	Obj = event.GetEventObject()
3312	item = Indx[Obj.GetId()]
3313	RBObj['Torsions'][item][1] = Obj.GetValue()
3314
3315	def OnTorsion(event):
3316	Obj = event.GetEventObject()
3317	item = Indx[Obj.GetId()]
3318	try:
3319	val = float(Obj.GetValue())
3320	RBObj['Torsions'][item][0] = val
3321	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3322	for i,id in enumerate(RBObj['Ids']):
3323	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3324	except ValueError:
3325	pass
3326	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3327	data['Drawing']['Atoms'] = []
3328	UpdateDrawAtoms(atomStyle)
3329	drawAtoms.ClearSelection()
3330	G2plt.PlotStructure(G2frame,data)
3331
3332	def OnDelResRB(event):
3333	Obj = event.GetEventObject()
3334	RBId = Indx[Obj.GetId()]
3335	RBData['Residue'][RBId]['useCount'] -= 1
3336	RBObjs = data['RBModels']['Residue']
3337	for rbObj in RBObjs:
3338	if RBId == rbObj['RBId']:
3339	data['RBModels']['Residue'].remove(rbObj)
3340	G2plt.PlotStructure(G2frame,data)
3341	wx.CallAfter(FillRigidBodyGrid,True)
3342
3343	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3344	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3345	topLine = wx.BoxSizer(wx.HORIZONTAL)
3346	topLine.Add(wx.StaticText(RigidBodies,-1,
3347	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3348	rbId = RBObj['RBId']
3349	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3350	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3351	Indx[delRB.GetId()] = rbId
3352	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3353	resrbSizer.Add(topLine)
3354	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3355	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3356	torSizer = wx.FlexGridSizer(1,6,5,5)
3357	for itors,tors in enumerate(RBObj['Torsions']):
3358	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3359	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3360	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3361	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3362	Indx[torsTxt.GetId()] = itors
3363	torSizer.Add(torsTxt)
3364	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3365	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3366	torCheck.SetValue(tors[1])
3367	Indx[torCheck.GetId()] = itors
3368	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3369	resrbSizer.Add(torSizer)
3370	tchoice = ['None','Uiso','T','TL','TLS']
3371	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3372	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3373	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3374	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3375	Indx[thermSel.GetId()] = RBObj
3376	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3377	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3378	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3379	resrbSizer.Add(thermSizer)
3380	if RBObj['ThermalMotion'][0] != 'None':
3381	resrbSizer.Add(ThermDataSizer(RBObj))
3382	return resrbSizer
3383
3384	def VecrbSizer(RBObj):
3385	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3386
3387	def OnDelVecRB(event):
3388	Obj = event.GetEventObject()
3389	RBId = Indx[Obj.GetId()]
3390	RBData['Vector'][RBId]['useCount'] -= 1
3391	RBObjs = data['RBModels']['Vector']
3392	for rbObj in RBObjs:
3393	if RBId == rbObj['RBId']:
3394	data['RBModels']['Vector'].remove(rbObj)
3395	G2plt.PlotStructure(G2frame,data)
3396	wx.CallAfter(FillRigidBodyGrid,True)
3397
3398	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3399	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3400	topLine = wx.BoxSizer(wx.HORIZONTAL)
3401	topLine.Add(wx.StaticText(RigidBodies,-1,
3402	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3403	rbId = RBObj['RBId']
3404	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3405	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3406	Indx[delRB.GetId()] = rbId
3407	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3408	vecrbSizer.Add(topLine)
3409	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3410	tchoice = ['None','Uiso','T','TL','TLS']
3411	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3412	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3413	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3414	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3415	Indx[thermSel.GetId()] = RBObj
3416	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3417	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3418	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3419	vecrbSizer.Add(thermSizer)
3420	if RBObj['ThermalMotion'][0] != 'None':
3421	vecrbSizer.Add(ThermDataSizer(RBObj))
3422	return vecrbSizer
3423
3424	# FillRigidBodyGrid executable code starts here
3425	if refresh:
3426	RigidBodies.DestroyChildren()
3427	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3428	general = data['General']
3429	cx = general['AtomPtrs'][0]
3430	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3431	RBData = G2frame.PatternTree.GetItemPyData(
3432	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3433	Indx = {}
3434	atomStyle = 'balls & sticks'
3435	if 'macro' in general['Type']:
3436	atomStyle = 'sticks'
3437	G2frame.dataFrame.SetStatusText('')
3438	mainSizer = wx.BoxSizer(wx.VERTICAL)
3439	if not data['RBModels']:
3440	mainSizer.Add((5,5),0)
3441	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3442	mainSizer.Add((5,5),0)
3443	if 'Residue' in data['RBModels']:
3444	mainSizer.Add((5,5),0)
3445	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3446	mainSizer.Add((5,5),0)
3447	for RBObj in data['RBModels']['Residue']:
3448	mainSizer.Add(ResrbSizer(RBObj))
3449	if 'Vector' in data['RBModels']:
3450	mainSizer.Add((5,5),0)
3451	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3452	mainSizer.Add((5,5),0)
3453	for RBObj in data['RBModels']['Vector']:
3454	mainSizer.Add(VecrbSizer(RBObj))
3455
3456	RigidBodies.SetSizer(mainSizer)
3457	if G2frame.dataFrame.PhaseUserSize is None:
3458	mainSizer.FitInside(G2frame.dataFrame)
3459	Size = mainSizer.GetMinSize()
3460	Size[0] += 40
3461	Size[1] = max(Size[1],290) + 35
3462	RigidBodies.SetSize(Size)
3463	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3464	Size[1] = min(Size[1],450)
3465	G2frame.dataFrame.setSizePosLeft(Size)
3466	else:
3467	Size = G2frame.dataFrame.PhaseUserSize
3468	RigidBodies.SetSize(Size)
3469	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3470	G2frame.dataFrame.Update()
3471
3472	def OnRBCopyParms(event):
3473	RBObjs = []
3474	for rbType in ['Vector','Residue']:
3475	RBObjs += data['RBModels'].get(rbType,[])
3476	if not len(RBObjs):
3477	print '** ERROR - no rigid bodies defined **'
3478	return
3479	if len(RBObjs) == 1:
3480	print '** INFO - only one rigid body defined; nothing to copy to **'
3481	return
3482	Source = []
3483	sourceRB = {}
3484	for RBObj in RBObjs:
3485	Source.append(RBObj['RBname'])
3486	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3487	if dlg.ShowModal() == wx.ID_OK:
3488	sel = dlg.GetSelection()
3489	name = Source[sel]
3490	for item in ['Orig','Orient','ThermalMotion']:
3491	sourceRB.update({item:RBObjs[sel][item],})
3492	dlg.Destroy()
3493	if not sourceRB:
3494	return
3495	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3496	if dlg.ShowModal() == wx.ID_OK:
3497	sel = dlg.GetSelections()
3498	for x in sel:
3499	RBObjs[x].update(copy.copy(sourceRB))
3500	G2plt.PlotStructure(G2frame,data)
3501	wx.CallAfter(FillRigidBodyGrid(True))
3502
3503	def OnRBAssign(event):
3504
3505	G2frame.dataFrame.SetStatusText('')
3506	RBData = G2frame.PatternTree.GetItemPyData(
3507	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3508	rbNames = {}
3509	for rbVec in RBData['Vector']:
3510	if rbVec != 'AtInfo':
3511	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3512	for rbRes in RBData['Residue']:
3513	if rbRes != 'AtInfo':
3514	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3515	if not rbNames:
3516	print '** ERROR - no rigid bodies defined **'
3517	return
3518	general = data['General']
3519	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3520	cx,ct = general['AtomPtrs'][:2]
3521	atomData = data['Atoms']
3522	Indx = {}
3523	atInd = [-1,-1,-1]
3524	data['testRBObj'] = {}
3525
3526	def Draw():
3527
3528	def OnOk(event):
3529	rbType = data['testRBObj']['rbType']
3530	RBObjs = data['RBModels'].get(rbType,[])
3531	rbObj = data['testRBObj']['rbObj']
3532	rbId = rbObj['RBId']
3533	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3534	Ids = []
3535	dmax = 0.0
3536	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3537	for xyz in newXYZ:
3538	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3539	dmax = max(dmax,np.min(dist))
3540	id = np.argmin(dist)
3541	Ids.append(atomData[id][-1])
3542	atomData[id][cx:cx+3] = xyz
3543	if dmax > 0.5:
3544	print '** WARNING - some atoms not found or misidentified **'
3545	print '** check torsion angles & try again **'
3546	OkBtn.SetLabel('Not Ready')
3547	OkBtn.Enable(False)
3548	return
3549	rbObj['Ids'] = Ids
3550	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3551	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3552	RBObjs.append(rbObj)
3553	data['RBModels'][rbType] = RBObjs
3554	RBData[rbType][rbId]['useCount'] += 1
3555	del data['testRBObj']
3556	G2plt.PlotStructure(G2frame,data)
3557	FillRigidBodyGrid(True)
3558
3559	def OnCancel(event):
3560	del data['testRBObj']
3561	FillRigidBodyGrid(True)
3562
3563	def OnRBSel(event):
3564	selection = rbSel.GetValue()
3565	rbType,rbId = rbNames[selection]
3566	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3567	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3568	data['testRBObj']['rbType'] = rbType
3569	data['testRBObj']['rbData'] = RBData
3570	data['testRBObj']['Sizers'] = {}
3571	rbRef = RBData[rbType][rbId]['rbRef']
3572	data['testRBObj']['rbRef'] = rbRef
3573	refType = []
3574	refName = []
3575	for ref in rbRef[:3]:
3576	reftype = data['testRBObj']['rbAtTypes'][ref]
3577	refType.append(reftype)
3578	refName.append(reftype+' '+str(rbRef[0]))
3579	atNames,AtNames = fillAtNames(refType,atomData,ct)
3580	data['testRBObj']['atNames'] = atNames
3581	data['testRBObj']['AtNames'] = AtNames
3582	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3583	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3584	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3585	data['testRBObj']['torAtms'] = []
3586	for item in RBData[rbType][rbId].get('rbSeq',[]):
3587	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3588	data['testRBObj']['torAtms'].append([-1,-1,-1])
3589	Draw()
3590
3591	def fillAtNames(refType,atomData,ct):
3592	atNames = [{},{},{}]
3593	AtNames = {}
3594	for iatm,atom in enumerate(atomData):
3595	AtNames[atom[ct-1]] = iatm
3596	for i,reftype in enumerate(refType):
3597	if atom[ct] == reftype:
3598	atNames[i][atom[ct-1]] = iatm
3599	return atNames,AtNames
3600
3601	def OnAtOrigPick(event):
3602	Obj = event.GetEventObject()
3603	item = Indx[Obj.GetId()]
3604	atName = Obj.GetValue()
3605	rbType = data['testRBObj']['rbType']
3606	atInd[0] = atNames[item][atName]
3607	if 'Vector' in rbType:
3608	rbObj = data['testRBObj']['rbObj']
3609	rbId = rbObj['RBId']
3610	rbRef = data['testRBObj']['rbRef']
3611	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3612	nref = atNames[item][atName]
3613	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3614	Nxyz = np.array(atomData[nref][cx:cx+3])
3615	Orig = Nxyz-Oxyz
3616	data['testRBObj']['rbObj']['Orig'][0] = Orig
3617	else:
3618	Orig = atomData[atNames[item][atName]][cx:cx+3]
3619	data['testRBObj']['rbObj']['Orig'][0] = Orig
3620	for x,item in zip(Orig,Xsizers):
3621	item.SetLabel('%10.5f'%(x))
3622	G2plt.PlotStructure(G2frame,data)
3623
3624	def OnAtQPick(event):
3625	Obj = event.GetEventObject()
3626	item = Indx[Obj.GetId()]
3627	atName = Obj.GetValue()
3628	atInd[item] = atNames[item][atName]
3629	if any([x<0 for x in atInd]):
3630	return
3631	OkBtn.SetLabel('OK')
3632	OkBtn.Enable(True)
3633	rbType = data['testRBObj']['rbType']
3634	rbObj = data['testRBObj']['rbObj']
3635	rbId = rbObj['RBId']
3636	rbRef = data['testRBObj']['rbRef']
3637	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3638	rbOrig = rbXYZ[rbRef[0]]
3639	VAR = rbXYZ[rbRef[1]]-rbOrig
3640	VBR = rbXYZ[rbRef[2]]-rbOrig
3641	if rbType == 'Vector':
3642	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3643	else:
3644	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3645	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3646	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3647	VCC = np.cross(VAR,VAC)
3648	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3649	VAR = G2mth.prodQVQ(QuatA,VAR)
3650	VBR = G2mth.prodQVQ(QuatA,VBR)
3651	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3652	QuatC = G2mth.prodQQ(QuatB,QuatA)
3653	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3654	for x,item in zip(QuatC,Osizers):
3655	item.SetLabel('%10.4f'%(x))
3656	if rbType == 'Vector':
3657	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3658	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3659	Orig = Nxyz-Oxyz
3660	data['testRBObj']['rbObj']['Orig'][0] = Orig
3661	for x,item in zip(Orig,Xsizers):
3662	item.SetLabel('%10.5f'%(x))
3663	G2plt.PlotStructure(G2frame,data)
3664
3665	def OnTorAngle(event):
3666	OkBtn.SetLabel('OK')
3667	OkBtn.Enable(True)
3668	Obj = event.GetEventObject()
3669	[tor,torSlide] = Indx[Obj.GetId()]
3670	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3671	try:
3672	value = float(Obj.GetValue())
3673	except ValueError:
3674	value = Tors[0]
3675	Tors[0] = value
3676	Obj.SetValue('%8.3f'%(value))
3677	torSlide.SetValue(int(value*10))
3678	G2plt.PlotStructure(G2frame,data)
3679
3680	def OnTorSlide(event):
3681	OkBtn.SetLabel('OK')
3682	OkBtn.Enable(True)
3683	Obj = event.GetEventObject()
3684	tor,ang = Indx[Obj.GetId()]
3685	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3686	val = float(Obj.GetValue())/10.
3687	Tors[0] = val
3688	ang.SetValue('%8.3f'%(val))
3689	G2plt.PlotStructure(G2frame,data)
3690
3691	if len(data['testRBObj']):
3692	G2plt.PlotStructure(G2frame,data)
3693
3694	RigidBodies.DestroyChildren()
3695	mainSizer = wx.BoxSizer(wx.VERTICAL)
3696	mainSizer.Add((5,5),0)
3697	if data['testRBObj']:
3698	Xsizers = []
3699	Osizers = []
3700	rbObj = data['testRBObj']['rbObj']
3701	rbName = rbObj['RBname']
3702	rbId = rbObj['RBId']
3703	Orig = rbObj['Orig'][0]
3704	Orien = rbObj['Orient'][0]
3705	rbRef = data['testRBObj']['rbRef']
3706	Torsions = rbObj['Torsions']
3707	refName = []
3708	for ref in rbRef:
3709	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3710	atNames = data['testRBObj']['atNames']
3711	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3712	0,wx.ALIGN_CENTER_VERTICAL)
3713	mainSizer.Add((5,5),0)
3714	OriSizer = wx.FlexGridSizer(1,5,5,5)
3715	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3716	for ix,x in enumerate(Orig):
3717	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3718	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3719	Xsizers.append(origX)
3720	OriSizer.Add((5,0),)
3721	if len(atomData):
3722	choice = atNames[0].keys()
3723	choice.sort()
3724	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3725	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3726	for ix,x in enumerate(Orien):
3727	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3728	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3729	Osizers.append(orien)
3730	data['testRBObj']['Sizers']['Osizers'] = Osizers
3731	mainSizer.Add(OriSizer)
3732	mainSizer.Add((5,5),0)
3733	RefSizer = wx.FlexGridSizer(1,7,5,5)
3734	if len(atomData):
3735	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3736	for i in [0,1,2]:
3737	choice = ['',]+atNames[i].keys()
3738	choice.sort()
3739	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3740	atPick = wx.ComboBox(RigidBodies,-1,value='',
3741	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3742	if i:
3743	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3744	else:
3745	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3746	Indx[atPick.GetId()] = i
3747	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3748	mainSizer.Add(RefSizer)
3749	mainSizer.Add((5,5),0)
3750	if Torsions:
3751	AtNames = data['testRBObj']['AtNames']
3752	rbAtTypes = data['testRBObj']['rbAtTypes']
3753	rbSeq = RBData['Residue'][rbId]['rbSeq']
3754	TorSizer = wx.FlexGridSizer(1,4)
3755	TorSizer.AddGrowableCol(1,1)
3756	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3757	torName = ''
3758	for item in [seq[0],seq[1],seq[3][0]]:
3759	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3760	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3761	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3762	torSlide.SetRange(0,3600)
3763	torSlide.SetValue(int(torsion[0]*10.))
3764	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3765	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3766	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3767	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3768	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3769	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3770	Indx[torSlide.GetId()] = [t,ang]
3771	Indx[ang.GetId()] = [t,torSlide]
3772	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3773	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3774	else:
3775	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3776	else:
3777	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3778	mainSizer.Add((5,5),0)
3779	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3780	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3781	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3782	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3783	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3784	topSizer.Add((5,5),0)
3785	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3786	mainSizer.Add(topSizer)
3787
3788	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3789	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3790	OkBtn.Enable(False)
3791	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3792	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3793	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3794	btnSizer.Add((20,20),1)
3795	btnSizer.Add(OkBtn)
3796	btnSizer.Add(CancelBtn)
3797	btnSizer.Add((20,20),1)
3798	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3799	RigidBodies.SetSizer(mainSizer)
3800	Size = mainSizer.Fit(RigidBodies)
3801	Size[0] += 40
3802	Size[1] = min(max(Size[1],290) + 35,560)
3803	RigidBodies.SetSize(Size)
3804	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3805	G2frame.dataFrame.setSizePosLeft(Size)
3806	Draw()
3807
3808	def OnAutoFindResRB(event):
3809	RBData = G2frame.PatternTree.GetItemPyData(
3810	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3811	rbKeys = RBData['Residue'].keys()
3812	rbKeys.remove('AtInfo')
3813	if not len(rbKeys):
3814	print '** ERROR - no residue rigid bodies are defined **'
3815	return
3816	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3817	RBIds = dict(zip(RBNames,rbKeys))
3818	general = data['General']
3819	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3820	Atoms = data['Atoms']
3821	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3822	if 'macro' not in general['Type']:
3823	print '** ERROR - this phase is not a macromolecule **'
3824	return
3825	if not len(Atoms):
3826	print '** ERROR - this phase has no atoms **'
3827	return
3828	RBObjs = []
3829	cx,ct = general['AtomPtrs'][:2]
3830	iatm = 0
3831	wx.BeginBusyCursor()
3832	try:
3833	while iatm < len(Atoms):
3834	atom = Atoms[iatm]
3835	res = atom[1].strip()
3836	numChain = ' %s %s'%(atom[0],atom[2])
3837	if res not in RBIds or atom[ct-1] == 'OXT':
3838	iatm += 1
3839	continue #skip for OXT, water molecules, etc.
3840	rbRes = RBData['Residue'][RBIds[res]]
3841	rbRef = rbRes['rbRef']
3842	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3843	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3844	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3845	rbAtoms = []
3846	rbIds = []
3847	for iratm in range(len(rbRes['atNames'])):
3848	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3849	rbIds.append(Atoms[iatm][20])
3850	iatm += 1 #puts this at beginning of next residue?
3851	Orig = rbAtoms[rbRef[0]]
3852	rbObj['RBId'] = RBIds[res]
3853	rbObj['Ids'] = rbIds
3854	rbObj['Orig'] = [Orig,False]
3855	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3856	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3857	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3858	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3859	VCC = np.cross(VAR,VAC)
3860	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3861	VAR = G2mth.prodQVQ(QuatA,VAR)
3862	VBR = G2mth.prodQVQ(QuatA,VBR)
3863	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3864	QuatC = G2mth.prodQQ(QuatB,QuatA)
3865	rbObj['Orient'] = [QuatC,' ']
3866	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3867	SXYZ = []
3868	TXYZ = []
3869	rbObj['Torsions'] = []
3870	for i,xyz in enumerate(rbRes['rbXYZ']):
3871	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3872	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3873	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3874	VBR = SXYZ[Oatm]-SXYZ[Patm]
3875	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3876	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3877	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3878	ang = 180.*D/np.pi
3879	rbObj['Torsions'].append([ang,False])
3880	for ride in Riders:
3881	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3882	rbRes['useCount'] += 1
3883	RBObjs.append(rbObj)
3884	data['RBModels']['Residue'] = RBObjs
3885	for RBObj in RBObjs:
3886	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3887	for i,id in enumerate(RBObj['Ids']):
3888	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3889	finally:
3890	wx.EndBusyCursor()
3891	wx.CallAfter(FillRigidBodyGrid,True)
3892
3893	def OnRBRemoveAll(event):
3894	data['RBModels']['Residue'] = []
3895	data['RBModels']['Vector'] = []
3896	RBData = G2frame.PatternTree.GetItemPyData(
3897	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3898	for RBType in ['Vector','Residue']:
3899	for rbId in RBData[RBType]:
3900	RBData[RBType][rbId]['useCount'] = 0
3901	FillRigidBodyGrid(True)
3902
3903	def OnGlobalResRBRef(event):
3904	RBObjs = data['RBModels']['Residue']
3905	names = ['Origin','Orient. angle','Full Orient.']
3906	nTor = 0
3907	for rbObj in RBObjs:
3908	nTor = max(nTor,len(rbObj['Torsions']))
3909	names += ['Torsion '+str(i) for i in range(nTor)]
3910	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3911	if dlg.ShowModal() == wx.ID_OK:
3912	sel = dlg.GetSelections()
3913	parms = []
3914	for x in sel:
3915	parms.append(names[x])
3916	wx.BeginBusyCursor()
3917	try:
3918	for rbObj in RBObjs:
3919	if 'Origin' in parms:
3920	rbObj['Orig'][1] = True
3921	else:
3922	rbObj['Orig'][1] = False
3923	if 'Full Orient.' in parms:
3924	rbObj['Orient'][1] = 'AV'
3925	elif 'Orient. angle' in parms:
3926	rbObj['Orient'][1] = 'A'
3927	else:
3928	rbObj['Orient'][1] = ' '
3929	for i in range(len(rbObj['Torsions'])):
3930	if 'Torsion '+str(i) in parms:
3931	rbObj['Torsions'][i][1] = True
3932	else:
3933	rbObj['Torsions'][i][1] = False
3934	finally:
3935	wx.EndBusyCursor()
3936	FillRigidBodyGrid()
3937
3938	################################################################################
3939	##### MC/SA routines
3940	################################################################################
3941
3942	def UpdateMCSA(refresh=True):
3943	Indx = {}
3944
3945	def OnPosRef(event):
3946	Obj = event.GetEventObject()
3947	model,item,ix = Indx[Obj.GetId()]
3948	model[item][1][ix] = Obj.GetValue()
3949
3950	def OnPosVal(event):
3951	Obj = event.GetEventObject()
3952	model,item,ix = Indx[Obj.GetId()]
3953	try:
3954	model[item][0][ix] = float(Obj.GetValue())
3955	except ValueError:
3956	pass
3957	Obj.SetValue("%.4f"%(model[item][0][ix]))
3958	G2plt.PlotStructure(G2frame,data)
3959
3960	def OnPosRange(event):
3961	Obj = event.GetEventObject()
3962	model,item,ix = Indx[Obj.GetId()]
3963	Range = Obj.GetValue().split()
3964	try:
3965	rmin,rmax = [float(Range[i]) for i in range(2)]
3966	if rmin >= rmax:
3967	raise ValueError
3968	except (ValueError,IndexError):
3969	rmin,rmax = model[item][2][ix]
3970	model[item][2][ix] = [rmin,rmax]
3971	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
3972
3973	def atomSizer(model):
3974
3975	atomsizer = wx.FlexGridSizer(1,7,5,5)
3976	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
3977	for ix,item in enumerate(['x','y','z']):
3978	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
3979	posRef.SetValue(model['Pos'][1][ix])
3980	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
3981	Indx[posRef.GetId()] = [model,'Pos',ix]
3982	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
3983	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
3984	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
3985	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
3986	Indx[posVal.GetId()] = [model,'Pos',ix]
3987	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
3988	atomsizer.Add((5,5),0)
3989	for ix,item in enumerate(['x','y','z']):
3990	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
3991	rmin,rmax = model['Pos'][2][ix]
3992	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
3993	Indx[posRange.GetId()] = [model,'Pos',ix]
3994	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
3995	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
3996	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
3997	return atomsizer
3998
3999	def rbSizer(model):
4000
4001	def OnOrVar(event):
4002	Obj = event.GetEventObject()
4003	model = Indx[Obj.GetId()]
4004	model['Ovar'] = Obj.GetValue()
4005
4006	def OnOriVal(event):
4007	Obj = event.GetEventObject()
4008	model,ix = Indx[Obj.GetId()]
4009	A,V = G2mth.Q2AVdeg(model['Ori'][0])
4010	# V = np.inner(Bmat,V)
4011	if ix:
4012	Anew = A
4013	Vec = Obj.GetValue().split()
4014	try:
4015	Vnew = [float(Vec[i]) for i in range(3)]
4016	except ValueError:
4017	Vnew = V
4018	else:
4019	Vnew = V
4020	try:
4021	Anew = float(Obj.GetValue())
4022	except ValueError:
4023	Anew = A
4024	# V = np.inner(Amat,V)
4025	Q = G2mth.AVdeg2Q(Anew,Vnew)
4026	model['Ori'][0] = Q
4027	G2plt.PlotStructure(G2frame,data)
4028	UpdateMCSA()
4029
4030	def OnMolCent(event):
4031	Obj = event.GetEventObject()
4032	model = Indx[Obj.GetId()]
4033	model['MolCent'] = Obj.GetValue()
4034	G2plt.PlotStructure(G2frame,data)
4035
4036	rbsizer = wx.BoxSizer(wx.VERTICAL)
4037	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4038	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4039	for ix,item in enumerate(['x','y','z']):
4040	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4041	posRef.SetValue(model['Pos'][1][ix])
4042	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4043	Indx[posRef.GetId()] = [model,'Pos',ix]
4044	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4045	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4046	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4047	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4048	Indx[posVal.GetId()] = [model,'Pos',ix]
4049	rbsizer1.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4050	molcent = wx.CheckBox(MCSA,-1,label=' Use mol. center? ')
4051	molcent.SetValue(model['MolCent'])
4052	molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
4053	Indx[molcent.GetId()] = model
4054	rbsizer1.Add(molcent,0,wx.ALIGN_CENTER_VERTICAL)
4055	for ix,item in enumerate(['x','y','z']):
4056	rbsizer1.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4057	rmin,rmax = model['Pos'][2][ix]
4058	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4059	Indx[posRange.GetId()] = [model,'Pos',ix]
4060	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4061	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4062	rbsizer1.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4063
4064	rbsizer2 = wx.FlexGridSizer(1,6,5,5)
4065	Orien,OrienV = G2mth.Q2AVdeg(model['Ori'][0])
4066	Ori = [Orien,]+list(OrienV)
4067	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4068	angVal = wx.TextCtrl(MCSA,-1,'%.5f'%(Ori[0]),style=wx.TE_PROCESS_ENTER)
4069	angVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4070	angVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4071	Indx[angVal.GetId()] = [model,0]
4072	rbsizer2.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
4073	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4074	vecVal = wx.TextCtrl(MCSA,-1,'%.3f %.3f %.3f'%(Ori[1],Ori[2],Ori[3]),style=wx.TE_PROCESS_ENTER)
4075	vecVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4076	vecVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4077	Indx[vecVal.GetId()] = [model,1]
4078	rbsizer2.Add(vecVal,0,wx.ALIGN_CENTER_VERTICAL)
4079	rbsizer2.Add(wx.StaticText(MCSA,-1,' Vary? '),0,wx.ALIGN_CENTER_VERTICAL)
4080	choice = [' ','A','AV']
4081	orvar = wx.ComboBox(MCSA,-1,value=model['Ovar'],choices=choice,
4082	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
4083	orvar.Bind(wx.EVT_COMBOBOX, OnOrVar)
4084	Indx[orvar.GetId()] = model
4085	rbsizer2.Add(orvar,0,wx.ALIGN_CENTER_VERTICAL)
4086	rbsizer2.Add(wx.StaticText(MCSA,-1,' Range: Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4087	Rge = model['Ori'][2]
4088	angRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(Rge[0][0],Rge[0][1]),style=wx.TE_PROCESS_ENTER)
4089	Indx[angRange.GetId()] = [model,'Ori',0]
4090	angRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4091	angRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4092	rbsizer2.Add(angRange,0,wx.ALIGN_CENTER_VERTICAL)
4093	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4094	for io,item in enumerate(['Oi','Oj','Ok']):
4095	rmin,rmax = Rge[io+1]
4096	vecRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f '%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4097	Indx[vecRange.GetId()] = [model,'Ori',io+1]
4098	vecRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4099	vecRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4100	rbsizer2.Add(vecRange,0,wx.ALIGN_CENTER_VERTICAL)
4101	rbsizer.Add(rbsizer1)
4102	rbsizer.Add(rbsizer2)
4103	if model['Type'] == 'Residue':
4104	rbsizer3 = wx.FlexGridSizer(</