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source: trunk/GSASIIphsGUI.py @ 984

Last change on this file since 984 was 984, checked in by vondreele, 10 years ago
update Win2.7 g77 binaries cov matrix now not modified by lam no label plotting at all - fails set MC/SA page after mc/sa run fix 64 bit bug in switching to map peaks page
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-07-08 12:30:27 +0000 (Mon, 08 Jul 2013) $
5	# $Author: vondreele $
6	# $Revision: 984 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 984 2013-07-08 12:30:27Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	-------------------------
13
14	Module to create the GUI for display of phase information
15	in the data display window when a phase is selected.
16	Phase information is stored in one or more
17	:ref:`Phase Tree Item <Phase_table>` objects.
18	Note that there are functions
19	that respond to some tabs in the phase GUI in other modules
20	(such as GSASIIddata).
21
22	'''
23	import wx
24	import wx.grid as wg
25	import wx.lib.gridmovers as wgmove
26	import wx.wizard as wz
27	import matplotlib as mpl
28	import math
29	import copy
30	import time
31	import sys
32	import random as ran
33	import cPickle
34	import GSASIIpath
35	GSASIIpath.SetVersionNumber("$Revision: 984 $")
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIIElem as G2elem
39	import GSASIIElemGUI as G2elemGUI
40	import GSASIIddataGUI as G2ddG
41	import GSASIIplot as G2plt
42	import GSASIIgrid as G2gd
43	import GSASIIIO as G2IO
44	import GSASIIstrMain as G2stMn
45	import GSASIImath as G2mth
46	import GSASIIpwd as G2pwd
47	import numpy as np
48	import numpy.linalg as nl
49	import numpy.ma as ma
50
51	VERY_LIGHT_GREY = wx.Colour(235,235,235)
52	WHITE = wx.Colour(255,255,255)
53	BLACK = wx.Colour(0,0,0)
54	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
55	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
56	# trig functions in degrees
57	sind = lambda x: np.sin(x*np.pi/180.)
58	tand = lambda x: np.tan(x*np.pi/180.)
59	cosd = lambda x: np.cos(x*np.pi/180.)
60	asind = lambda x: 180.*np.arcsin(x)/np.pi
61	acosd = lambda x: 180.*np.arccos(x)/np.pi
62
63
64	def UpdatePhaseData(G2frame,Item,data,oldPage):
65	'''Create the data display window contents when a phase is clicked on
66	in the man (data tree) window.
67	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
68	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
69	when a tree item is selected.
70
71	:param wx.frame G2frame: the main GSAS-II frame object
72	:param wx.TreeItemId Item: the tree item that was selected
73	:param dict data: all the information on the phase in a dictionary
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,[0.3,3.],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
87	if isinstance(data['MCSA']['Results'],dict):
88	data['MCSA']['Results'] = []
89	#end patch
90
91	global rbAtmDict
92	rbAtmDict = {}
93	if G2frame.dataDisplay:
94	G2frame.dataDisplay.Destroy()
95	PhaseName = G2frame.PatternTree.GetItemText(Item)
96	G2gd.SetDataMenuBar(G2frame)
97	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
98	G2frame.dataFrame.CreateStatusBar()
99	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
100	G2frame.dataDisplay.gridList = [] # list of all grids in notebook
101
102	def SetupGeneral():
103	generalData = data['General']
104	atomData = data['Atoms']
105	generalData['AtomTypes'] = []
106	generalData['Isotopes'] = {}
107	# various patches
108	if 'Isotope' not in generalData:
109	generalData['Isotope'] = {}
110	if 'Data plot type' not in generalData:
111	generalData['Data plot type'] = 'Mustrain'
112	if 'POhkl' not in generalData:
113	generalData['POhkl'] = [0,0,1]
114	if 'Map' not in generalData:
115	generalData['Map'] = mapDefault
116	if 'Flip' not in generalData:
117	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
118	'k-factor':0.1,'k-Max':20.}
119	if 'doPawley' not in generalData:
120	generalData['doPawley'] = False
121	if 'Pawley dmin' not in generalData:
122	generalData['Pawley dmin'] = 1.0
123	if 'Pawley neg wt' not in generalData:
124	generalData['Pawley neg wt'] = 0.0
125	if 'Algolrithm' in generalData.get('MCSA controls',{}) or \
126	'MCSA controls' not in generalData:
127	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.,0.001,50],
128	'dmin':2.0,'Algorithm':'fast','Jump coeff':[0.95,0.5],'boltzmann':1.0,
129	'fast parms':[1.0,1.0,1.0],'log slope':0.9,'Cycles':1,'Results':[]}
130	# end of patches
131	generalData['NoAtoms'] = {}
132	generalData['BondRadii'] = []
133	generalData['AngleRadii'] = []
134	generalData['vdWRadii'] = []
135	generalData['AtomMass'] = []
136	generalData['Color'] = []
137	generalData['Mydir'] = G2frame.dirname
138	cx,ct,cs,cia = [3,1,7,9]
139	if generalData['Type'] =='macromolecular':
140	cx,ct,cs,cia = [6,4,10,12]
141	generalData['AtomPtrs'] = [cx,ct,cs,cia]
142	for atom in atomData:
143	atom[ct] = atom[ct].lower().capitalize() #force to standard form
144	if generalData['AtomTypes'].count(atom[ct]):
145	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
146	elif atom[ct] != 'UNK':
147	Info = G2elem.GetAtomInfo(atom[ct])
148	generalData['AtomTypes'].append(atom[ct])
149	generalData['Z'] = Info['Z']
150	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
151	generalData['BondRadii'].append(Info['Drad'])
152	generalData['AngleRadii'].append(Info['Arad'])
153	generalData['vdWRadii'].append(Info['Vdrad'])
154	if atom[ct] in generalData['Isotope']:
155	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
156	else:
157	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
158	generalData['AtomMass'].append(Info['Mass'])
159	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
160	generalData['Color'].append(Info['Color'])
161	F000X = 0.
162	F000N = 0.
163	for i,elem in enumerate(generalData['AtomTypes']):
164	F000X += generalData['NoAtoms'][elem]*generalData['Z']
165	isotope = generalData['Isotope'][elem]
166	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
167	generalData['F000X'] = F000X
168	generalData['F000N'] = F000N
169
170
171	################################################################################
172	##### General phase routines
173	################################################################################
174
175	def UpdateGeneral():
176	'''Draw the controls for the General phase data subpage
177	'''
178
179	""" This is the default dictionary structure for phase data
180	(taken from GSASII.py)
181	'General':{
182	'Name':PhaseName
183	'Type':'nuclear'
184	'SGData':SGData
185	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
186	'AtomPtrs':[]
187	'Histogram list':['',]
188	'Pawley dmin':1.0,
189	'Pawley neg wt':0.0}
190	'Atoms':[]
191	'Drawing':{}
192	"""
193	# UpdateGeneral execution starts here
194	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
195	SetupGeneral()
196	generalData = data['General']
197	Map = generalData['Map']
198	Flip = generalData['Flip']
199	MCSA = generalData['MCSA controls']
200	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
201	# UpdateGeneral execution continues below
202
203	def NameSizer():
204	def OnPhaseName(event):
205	oldName = generalData['Name']
206	generalData['Name'] = NameTxt.GetValue()
207	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
208	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
209	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
210	#Hmm, need to change phase name key in Reflection Lists for each histogram
211
212	def OnPhaseType(event):
213	if not generalData['AtomTypes']: #can change only if no atoms!
214	generalData['Type'] = TypeTxt.GetValue()
215	wx.CallAfter(UpdateGeneral)
216	else:
217	TypeTxt.SetValue(generalData['Type'])
218
219	def OnSpaceGroup(event):
220	SpcGp = SGTxt.GetValue()
221	SGErr,SGData = G2spc.SpcGroup(SpcGp)
222	# try a lookup on the user-supplied name
223	if SGErr:
224	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
225	if SpGrpNorm:
226	E,SGData = G2spc.SpcGroup(SpGrpNorm)
227	if not E: SGErr = False
228	if SGErr:
229	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
230	SGTxt.SetValue(generalData['SGData']['SpGrp'])
231	msg = 'Space Group Error'
232	Style = wx.ICON_EXCLAMATION
233	else:
234	text = G2spc.SGPrint(SGData)
235	generalData['SGData'] = SGData
236	msg = 'Space Group Information'
237	Style = wx.ICON_INFORMATION
238	Text = ''
239	for line in text:
240	Text += line+'\n'
241	wx.MessageBox(Text,caption=msg,style=Style)
242	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
243	wx.CallAfter(UpdateGeneral)
244
245	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
246	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
247	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
248	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
249	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
250	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
251	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
252	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
253	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
254	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
255	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
256	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
257	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
258	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
259	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
260	return nameSizer
261
262	def CellSizer():
263
264	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
265	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
266	[['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])],
267	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
268	[True,True,True,False],[0,1,2,0])],
269	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
270	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
271	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
272	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
273	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
274	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
275	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
276	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
277	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
278
279	def OnCellRef(event):
280	generalData['Cell'][0] = cellRef.GetValue()
281
282	def OnCellChange(event):
283	SGData = generalData['SGData']
284	laue = SGData['SGLaue']
285	if laue == '2/m':
286	laue += SGData['SGUniq']
287	cell = generalData['Cell']
288	Obj = event.GetEventObject()
289	ObjId = cellList.index(Obj.GetId())
290	try:
291	value = max(1.0,float(Obj.GetValue()))
292	except ValueError:
293	if ObjId < 3: #bad cell edge - reset
294	value = controls[6+ObjId]
295	else: #bad angle
296	value = 90.
297	if laue in ['m3','m3m']:
298	cell[1] = cell[2] = cell[3] = value
299	cell[4] = cell[5] = cell[6] = 90.0
300	Obj.SetValue("%.5f"%(cell[1]))
301	elif laue in ['3R','3mR']:
302	if ObjId == 0:
303	cell[1] = cell[2] = cell[3] = value
304	Obj.SetValue("%.5f"%(cell[1]))
305	else:
306	cell[4] = cell[5] = cell[6] = value
307	Obj.SetValue("%.5f"%(cell[4]))
308	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
309	cell[4] = cell[5] = 90.
310	cell[6] = 120.
311	if laue in ['4/m','4/mmm']:
312	cell[6] = 90.
313	if ObjId == 0:
314	cell[1] = cell[2] = value
315	Obj.SetValue("%.5f"%(cell[1]))
316	else:
317	cell[3] = value
318	Obj.SetValue("%.5f"%(cell[3]))
319	elif laue in ['mmm']:
320	cell[ObjId+1] = value
321	cell[4] = cell[5] = cell[6] = 90.
322	Obj.SetValue("%.5f"%(cell[ObjId+1]))
323	elif laue in ['2/m'+'a']:
324	cell[5] = cell[6] = 90.
325	if ObjId != 3:
326	cell[ObjId+1] = value
327	Obj.SetValue("%.5f"%(cell[ObjId+1]))
328	else:
329	cell[4] = value
330	Obj.SetValue("%.3f"%(cell[4]))
331	elif laue in ['2/m'+'b']:
332	cell[4] = cell[6] = 90.
333	if ObjId != 3:
334	cell[ObjId+1] = value
335	Obj.SetValue("%.5f"%(cell[ObjId+1]))
336	else:
337	cell[5] = value
338	Obj.SetValue("%.3f"%(cell[5]))
339	elif laue in ['2/m'+'c']:
340	cell[5] = cell[6] = 90.
341	if ObjId != 3:
342	cell[ObjId+1] = value
343	Obj.SetValue("%.5f"%(cell[ObjId+1]))
344	else:
345	cell[6] = value
346	Obj.SetValue("%.3f"%(cell[6]))
347	else:
348	cell[ObjId+1] = value
349	if ObjId < 3:
350	Obj.SetValue("%.5f"%(cell[1+ObjId]))
351	else:
352	Obj.SetValue("%.3f"%(cell[1+ObjId]))
353	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
354	volVal.SetValue("%.3f"%(cell[7]))
355	density,mattCoeff = G2mth.getDensity(generalData)
356	if denSizer:
357	denSizer[1].SetValue('%.3f'%(density))
358	if denSizer[2]:
359	denSizer[2].SetValue('%.3f'%(mattCoeff))
360	generalData['Cell'] = cell
361
362	cell = generalData['Cell']
363	laue = generalData['SGData']['SGLaue']
364	if laue == '2/m':
365	laue += generalData['SGData']['SGUniq']
366	for cellGUI in cellGUIlist:
367	if laue in cellGUI[0]:
368	useGUI = cellGUI
369	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
370	if PWDR:
371	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
372	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
373	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
374	cellRef.SetValue(cell[0])
375	cellList = []
376	for txt,fmt,ifEdit,Id in useGUI[2]:
377	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
378	if ifEdit: #a,b,c,etc.
379	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
380	style=wx.TE_PROCESS_ENTER)
381	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
382	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
383	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
384	cellList.append(cellVal.GetId())
385	else: #volume
386	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
387	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
388	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
389	return cellSizer
390
391	def ElemSizer():
392
393	def OnIsotope(event):
394	Obj = event.GetEventObject()
395	item = Indx[Obj.GetId()]
396	isotope = Obj.GetValue()
397	generalData['Isotope'][item] = isotope
398	indx = generalData['AtomTypes'].index(item)
399	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
400	density,mattCoeff = G2mth.getDensity(generalData)
401	denSizer[1].SetValue('%.3f'%(density))
402	if denSizer[2]:
403	denSizer[2].SetValue('%.3f'%(mattCoeff))
404
405	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
406	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
407	for elem in generalData['AtomTypes']:
408	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
409	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
410	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
411	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
412	for elem in generalData['AtomTypes']:
413	choices = generalData['Isotopes'][elem].keys()
414	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
415	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
416	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
417	Indx[isoSel.GetId()] = elem
418	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
419	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
420	for elem in generalData['AtomTypes']:
421	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
422	style=wx.TE_READONLY)
423	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
424	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
425	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
426	for wt in generalData['AtomMass']:
427	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
428	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
429	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
430	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
431	for rad in generalData['BondRadii']:
432	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
433	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
434	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
435	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
436	for rad in generalData['AngleRadii']:
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=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
441	for rad in generalData['vdWRadii']:
442	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
443	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
444	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
445	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
446	for R,G,B in generalData['Color']:
447	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
448	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
449	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
450	return elemSizer
451
452	def DenSizer():
453
454	mass = G2mth.getMass(generalData)
455	density,mattCoeff = G2mth.getDensity(generalData)
456	denSizer = wx.BoxSizer(wx.HORIZONTAL)
457	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
458	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
459	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
460	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
461	mattTxt = None
462	if generalData['Type'] == 'macromolecular' and mass > 0.0:
463	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
464	0,wx.ALIGN_CENTER_VERTICAL)
465	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
466	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
467	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
468	return denSizer,denTxt,mattTxt
469
470	def PawleySizer():
471
472	def OnPawleyRef(event):
473	generalData['doPawley'] = pawlRef.GetValue()
474
475	def OnPawleyVal(event):
476	try:
477	dmin = float(pawlVal.GetValue())
478	if 0.25 <= dmin <= 20.:
479	generalData['Pawley dmin'] = dmin
480	except ValueError:
481	pass
482	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
483
484	def OnPawleyNegWt(event):
485	try:
486	wt = float(pawlNegWt.GetValue())
487	if 0. <= wt <= 1.:
488	generalData['Pawley neg wt'] = wt
489	except ValueError:
490	pass
491	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
492
493	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
494	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
495	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
496	pawlRef.SetValue(generalData['doPawley'])
497	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
498	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
499	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
500	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
501	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
502	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
503	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
504	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
505	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
506	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
507	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
508	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
509	return pawleySizer
510
511	def MapSizer():
512
513	def OnMapType(event):
514	Map['MapType'] = mapType.GetValue()
515
516	def OnRefList(event):
517	Map['RefList'] = refList.GetValue()
518
519	def OnResVal(event):
520	try:
521	res = float(mapRes.GetValue())
522	if 0.25 <= res <= 20.:
523	Map['Resolution'] = res
524	except ValueError:
525	pass
526	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
527
528	def OnCutOff(event):
529	try:
530	res = float(cutOff.GetValue())
531	if 10.0 <= res <= 100.:
532	Map['cutOff'] = res
533	except ValueError:
534	pass
535	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
536
537	#patch
538	if 'cutOff' not in Map:
539	Map['cutOff'] = 100.0
540	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
541	refList = data['Histograms'].keys()
542	if not generalData['AtomTypes']:
543	mapTypes = ['Patterson',]
544	Map['MapType'] = 'Patterson'
545	mapSizer = wx.BoxSizer(wx.VERTICAL)
546	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
547	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
548	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
549	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
550	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
551	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
552	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
553	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
554	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
555	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
556	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
557	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
558	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
559	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
560	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
561	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
562	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
563	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
564	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
565	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
566	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
567	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
568	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
569	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
570	return mapSizer
571
572	def FlipSizer():
573	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
574
575	def OnRefList(event):
576	Flip['RefList'] = refList.GetValue()
577
578	def OnNormElem(event):
579	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
580	if PE.ShowModal() == wx.ID_OK:
581	Flip['Norm element'] = PE.Elem.strip()
582	normElem.SetLabel(Flip['Norm element'])
583	PE.Destroy()
584
585	def OnResVal(event):
586	try:
587	res = float(flipRes.GetValue())
588	if 0.25 <= res <= 20.:
589	Flip['Resolution'] = res
590	except ValueError:
591	pass
592	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
593
594	def OnkFactor(event):
595	try:
596	res = float(kFactor.GetValue())
597	if 0.1 <= res <= 1.2:
598	Flip['k-factor'] = res
599	except ValueError:
600	pass
601	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
602
603	def OnkMax(event):
604	try:
605	res = float(kMax.GetValue())
606	if res >= 10.:
607	Flip['k-Max'] = res
608	except ValueError:
609	pass
610	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
611
612	refList = data['Histograms'].keys()
613	flipSizer = wx.BoxSizer(wx.VERTICAL)
614	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
615	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
616	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
617	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
618	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
619	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
620	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
621	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
622	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
623	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
624	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
625	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
626	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
627	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
628	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
629	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
630	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
631	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
632	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
633	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
634	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
635	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
636	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
637	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
638	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
639	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
640	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
641	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
642	return flipSizer
643
644	def MCSASizer():
645	Ind = {}
646
647	def OnRefList(event):
648	MCSA['Data source'] = refList.GetValue()
649
650	def OnDmin(event):
651	try:
652	val = float(dmin.GetValue())
653	if 1.0 <= val < 5.0:
654	MCSA['dmin'] = val
655	except ValueError:
656	pass
657	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
658
659	def OnCycles(event):
660	MCSA['Cycles'] = int(cycles.GetValue())
661
662	def OnAlist(event):
663	MCSA['Algorithm'] = Alist.GetValue()
664	wx.CallAfter(UpdateGeneral)
665
666	def OnSlope(event):
667	try:
668	val = float(slope.GetValue())
669	if .25 <= val < 1.0:
670	MCSA['log slope'] = val
671	except ValueError:
672	pass
673	slope.SetValue("%.3f"%(MCSA['log slope'])) #reset in case of error
674
675	def OnAjump(event):
676	Obj = event.GetEventObject()
677	name,ind = Indx[Obj.GetId()]
678	try:
679	val = float(Obj.GetValue())
680	if .0 <= val <= 1.0:
681	MCSA[name][ind] = val
682	except ValueError:
683	pass
684	Obj.SetValue("%.3f"%(MCSA[name][ind]))
685
686	def OnAnneal(event):
687	Obj = event.GetEventObject()
688	ind,fmt = Indx[Obj.GetId()]
689	if ind == 2: #No. trials
690	try:
691	val = int(Obj.GetValue())
692	if 1 <= val:
693	MCSA['Annealing'][ind] = val
694	except ValueError:
695	Obj.SetValue(fmt%(MCSA['Annealing'][ind]))
696	else:
697	try:
698	val = float(Obj.GetValue())
699	if .0 <= val:
700	MCSA['Annealing'][ind] = val
701	Obj.SetValue(fmt%(MCSA['Annealing'][ind]))
702	except ValueError:
703	MCSA['Annealing'][ind] = None
704	Obj.SetValue(str(MCSA['Annealing'][ind]))
705
706	refList = []
707	if len(data['Pawley ref']):
708	refList = ['Pawley reflections']
709	for item in data['Histograms'].keys():
710	if 'HKLF' in item or 'PWDR' in item:
711	refList.append(item)
712	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
713	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
714	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
715	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
716	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
717	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
718	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
719	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
720	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
721	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
722	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
723	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
724	mcsaSizer.Add(lineSizer)
725	mcsaSizer.Add((5,5),)
726	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
727	line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
728	Cchoice = ['1','2','3','4','8','12','20','32','64','128']
729	cycles = wx.ComboBox(General,-1,value=str(MCSA.get('Cycles',1)),choices=Cchoice,
730	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
731	cycles.Bind(wx.EVT_COMBOBOX,OnCycles)
732	line2Sizer.Add(cycles,0,wx.ALIGN_CENTER_VERTICAL)
733	Achoice = ['log','fast'] #these work
734	# Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
735	line2Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
736	Alist = wx.ComboBox(General,-1,value=MCSA['Algorithm'],choices=Achoice,
737	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
738	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
739	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
740	if MCSA['Algorithm'] in ['Tremayne','fast','boltzmann','cauchy']:
741	Names = [' A-jump: ',' B-jump: ']
742	parms = 'Jump coeff'
743	if MCSA['Algorithm'] in ['boltzmann','cauchy']:
744	Names = [' A-jump: ']
745	elif 'fast' in MCSA['Algorithm']:
746	Names = [' quench: ',' m-factor: ',' n-factor: ']
747	parms = 'fast parms'
748	for i,name in enumerate(Names):
749	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
750	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA[parms][i]),style=wx.TE_PROCESS_ENTER)
751	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
752	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
753	Indx[Ajump.GetId()] = [parms,i]
754	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
755	elif 'log' in MCSA['Algorithm']:
756	line2Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
757	slope = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['log slope']),style=wx.TE_PROCESS_ENTER)
758	slope.Bind(wx.EVT_TEXT_ENTER,OnSlope)
759	slope.Bind(wx.EVT_KILL_FOCUS,OnSlope)
760	line2Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
761	mcsaSizer.Add(line2Sizer)
762	mcsaSizer.Add((5,5),)
763	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
764	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
765	names = [' Start temp: ',' Final temp: ',' No. trials: ']
766	fmts = ['%.1f','%.5f','%d']
767	for i,[name,fmt] in enumerate(zip(names,fmts)):
768	if MCSA['Annealing'][i]:
769	text = fmt%(MCSA['Annealing'][i])
770	else:
771	text = 'None'
772	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
773	anneal = wx.TextCtrl(General,-1,value=text,style=wx.TE_PROCESS_ENTER)
774	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
775	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
776	Indx[anneal.GetId()] = [i,fmt]
777	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
778	mcsaSizer.Add(line3Sizer)
779	return mcsaSizer
780
781	# UpdateGeneral execution continues here
782	if General.GetSizer():
783	General.GetSizer().Clear(True)
784	mainSizer = wx.BoxSizer(wx.VERTICAL)
785	mainSizer.Add((5,5),0)
786	mainSizer.Add(NameSizer(),0)
787	mainSizer.Add((5,5),0)
788	mainSizer.Add(CellSizer(),0)
789	mainSizer.Add((5,5),0)
790
791	Indx = {}
792	denSizer = None
793	if len(generalData['AtomTypes']):
794	denSizer = DenSizer()
795	mainSizer.Add(denSizer[0])
796	mainSizer.Add((5,5),0)
797	mainSizer.Add(ElemSizer())
798	G2gd.HorizontalLine(mainSizer,General)
799
800	mainSizer.Add(PawleySizer())
801	G2gd.HorizontalLine(mainSizer,General)
802
803	mainSizer.Add(MapSizer())
804	G2gd.HorizontalLine(mainSizer,General)
805
806	mainSizer.Add(FlipSizer())
807	G2gd.HorizontalLine(mainSizer,General)
808
809	mainSizer.Add(MCSASizer())
810
811	General.SetSizer(mainSizer)
812	General.SetScrollbars(1,1,1,1)
813
814	if G2frame.dataFrame.PhaseUserSize is None:
815	Size = mainSizer.GetMinSize()
816	Size[0] += 40
817	Size[1] = max(Size[1],290) + 35
818	General.SetSize(Size)
819	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
820	Size[1] = min(Size[1],500) # don't let initial size get larger than 500 points
821	G2frame.dataFrame.setSizePosLeft(Size)
822	else:
823	Size = G2frame.dataFrame.PhaseUserSize
824	General.SetSize(G2frame.dataFrame.GetClientSize())
825	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
826	General.SetVirtualSize(Size)
827	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
828	G2frame.dataFrame.Update()
829	G2frame.dataFrame.SetStatusText('')
830
831	################################################################################
832	##### Atom routines
833	################################################################################
834
835	def FillAtomsGrid(Atoms):
836	'''Display the contents of the Atoms tab
837	'''
838	def RefreshAtomGrid(event):
839
840	r,c = event.GetRow(),event.GetCol()
841	if r < 0 and c < 0:
842	for row in range(Atoms.GetNumberRows()):
843	Atoms.SelectRow(row,True)
844	if r < 0: #double click on col label! Change all atoms!
845	sel = -1
846	noSkip = True
847	if Atoms.GetColLabelValue(c) == 'refine':
848	Type = generalData['Type']
849	if Type in ['nuclear','macromolecular']:
850	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
851	elif Type in ['magnetic',]:
852	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
853	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
854	if dlg.ShowModal() == wx.ID_OK:
855	sel = dlg.GetSelections()
856	parms = ''
857	for x in sel:
858	parms += choice[x][0]
859	dlg.Destroy()
860	elif Atoms.GetColLabelValue(c) == 'I/A':
861	choice = ['Isotropic','Anisotropic']
862	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
863	if dlg.ShowModal() == wx.ID_OK:
864	sel = dlg.GetSelection()
865	parms = choice[sel][0]
866	dlg.Destroy()
867	elif Atoms.GetColLabelValue(c) == 'Type':
868	choice = generalData['AtomTypes']
869	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
870	if dlg.ShowModal() == wx.ID_OK:
871	sel = dlg.GetSelection()
872	parms = choice[sel]
873	noSkip = False
874	Atoms.ClearSelection()
875	for row in range(Atoms.GetNumberRows()):
876	if parms == atomData[row][c]:
877	Atoms.SelectRow(row,True)
878	dlg.Destroy()
879	SetupGeneral()
880	elif Atoms.GetColLabelValue(c) == 'residue':
881	choice = []
882	for r in range(Atoms.GetNumberRows()):
883	if str(atomData[r][c]) not in choice:
884	choice.append(str(atomData[r][c]))
885	choice.sort()
886	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
887	if dlg.ShowModal() == wx.ID_OK:
888	sel = dlg.GetSelection()
889	parms = choice[sel]
890	noSkip = False
891	Atoms.ClearSelection()
892	for row in range(Atoms.GetNumberRows()):
893	if parms == atomData[row][c]:
894	Atoms.SelectRow(row,True)
895	dlg.Destroy()
896	elif Atoms.GetColLabelValue(c) == 'res no':
897	choice = []
898	for r in range(Atoms.GetNumberRows()):
899	if str(atomData[r][c]) not in choice:
900	choice.append(str(atomData[r][c]))
901	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
902	if dlg.ShowModal() == wx.ID_OK:
903	sel = dlg.GetSelection()
904	parms = choice[sel]
905	noSkip = False
906	Atoms.ClearSelection()
907	for row in range(Atoms.GetNumberRows()):
908	if int(parms) == atomData[row][c]:
909	Atoms.SelectRow(row,True)
910	dlg.Destroy()
911	elif Atoms.GetColLabelValue(c) == 'chain':
912	choice = []
913	for r in range(Atoms.GetNumberRows()):
914	if atomData[r][c] not in choice:
915	choice.append(atomData[r][c])
916	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
917	if dlg.ShowModal() == wx.ID_OK:
918	sel = dlg.GetSelection()
919	parms = choice[sel]
920	noSkip = False
921	Atoms.ClearSelection()
922	for row in range(Atoms.GetNumberRows()):
923	if parms == atomData[row][c]:
924	Atoms.SelectRow(row,True)
925	dlg.Destroy()
926	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
927	pass #& then change all 'I' atoms
928	if sel >= 0 and noSkip:
929	ui = colLabels.index('U11')
930	us = colLabels.index('Uiso')
931	ss = colLabels.index('site sym')
932	for r in range(Atoms.GetNumberRows()):
933	ID = atomData[r][-1]
934	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
935	if parms == 'A': #'I' --> 'A'
936	Uiso = float(Atoms.GetCellValue(r,us))
937	sytsym = atomData[r][ss]
938	CSI = G2spc.GetCSuinel(sytsym)
939	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
940	atomData[r][us] = 0.0
941	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
942	for i in range(6):
943	ci = ui+i
944	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
945	if CSI[2][i]:
946	Atoms.SetCellStyle(r,ci,WHITE,False)
947	else: #'A' --> 'I'
948	Uij = atomData[r][ui:ui+6]
949	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
950	atomData[r][us] = Uiso
951	Atoms.SetCellStyle(r,us,WHITE,False)
952	for i in range(6):
953	ci = ui+i
954	atomData[r][ci] = 0.0
955	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
956	if not Atoms.IsReadOnly(r,c):
957	if Atoms.GetColLabelValue(c) == 'refine':
958	rbExcl = rbAtmDict.get(atomData[r][-1],'')
959	if rbExcl:
960	for excl in rbExcl:
961	atomData[r][c] = parms.replace(excl,'')
962	else:
963	atomData[r][c] = parms
964	else:
965	atomData[r][c] = parms
966	if 'Atoms' in data['Drawing']:
967	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
968	wx.CallAfter(Paint)
969
970	def ChangeAtomCell(event):
971
972	def chkUij(Uij,CSI): #needs to do something!!!
973	return Uij
974
975	r,c = event.GetRow(),event.GetCol()
976	if r >= 0 and c >= 0:
977	ID = atomData[r][-1]
978	if Atoms.GetColLabelValue(c) in ['x','y','z']:
979	ci = colLabels.index('x')
980	XYZ = atomData[r][ci:ci+3]
981	if None in XYZ:
982	XYZ = [0,0,0]
983	SScol = colLabels.index('site sym')
984	Mulcol = colLabels.index('mult')
985	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
986	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
987	atomData[r][SScol] = Sytsym
988	atomData[r][Mulcol] = Mult
989	if atomData[r][colLabels.index('I/A')] == 'A':
990	ui = colLabels.index('U11')
991	CSI = G2spc.GetCSuinel(Sytsym)
992	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
993	for i in range(6):
994	ci = i+ui
995	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
996	if CSI[2][i]:
997	Atoms.SetCellStyle(r,ci,WHITE,False)
998	SetupGeneral()
999	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1000	if atomData[r][c] == 'I':
1001	Uij = atomData[r][c+2:c+8]
1002	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1003	Atoms.SetCellStyle(r,c+1,WHITE,False)
1004	Atoms.SetCellTextColour(r,c+1,BLACK)
1005	for i in range(6):
1006	ci = i+colLabels.index('U11')
1007	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1008	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1009	atomData[r][ci] = 0.0
1010	else:
1011	value = atomData[r][c+1]
1012	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1013	atomData[r][c+1] = 0.0
1014	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1015	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1016	for i in range(6):
1017	ci = i+colLabels.index('U11')
1018	atomData[r][ci] = value*CSI[3][i]
1019	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1020	Atoms.SetCellTextColour(r,ci,BLACK)
1021	if CSI[2][i]:
1022	Atoms.SetCellStyle(r,ci,WHITE,False)
1023	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1024	value = atomData[r][c]
1025	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1026	iUij = CSI[0][c-colLabels.index('U11')]
1027	for i in range(6):
1028	if iUij == CSI[0][i]:
1029	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1030	elif Atoms.GetColLabelValue(c) == 'refine':
1031	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1032	if 'Atoms' in data['Drawing']:
1033	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1034	wx.CallAfter(Paint)
1035
1036	def AtomTypeSelect(event):
1037	r,c = event.GetRow(),event.GetCol()
1038	if Atoms.GetColLabelValue(c) == 'Type':
1039	PE = G2elemGUI.PickElement(G2frame)
1040	if PE.ShowModal() == wx.ID_OK:
1041	if PE.Elem != 'None':
1042	atomData[r][c] = PE.Elem.strip()
1043	name = atomData[r][c]
1044	if len(name) in [2,4]:
1045	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1046	else:
1047	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1048	PE.Destroy()
1049	SetupGeneral()
1050	wx.CallAfter(Paint)
1051	value = Atoms.GetCellValue(r,c)
1052	atomData[r][c] = value
1053	ID = atomData[r][-1]
1054	if 'Atoms' in data['Drawing']:
1055	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1056	SetupGeneral()
1057	else:
1058	event.Skip()
1059
1060	def RowSelect(event):
1061	r,c = event.GetRow(),event.GetCol()
1062	if not event.AltDown():
1063	Atoms.frm = -1
1064	G2frame.dataFrame.SetStatusText('')
1065	if r < 0 and c < 0:
1066	if Atoms.IsSelection():
1067	Atoms.ClearSelection()
1068	elif c < 0: #only row clicks
1069	if event.ControlDown():
1070	if r in Atoms.GetSelectedRows():
1071	Atoms.DeselectRow(r)
1072	else:
1073	Atoms.SelectRow(r,True)
1074	elif event.ShiftDown():
1075	indxs = Atoms.GetSelectedRows()
1076	Atoms.ClearSelection()
1077	ibeg = 0
1078	if indxs:
1079	ibeg = indxs[-1]
1080	for row in range(ibeg,r+1):
1081	Atoms.SelectRow(row,True)
1082	elif event.AltDown():
1083	if atomData[r][-1] in rbAtmDict:
1084	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1085	Atoms.frm = -1
1086	Atoms.ClearSelection()
1087	else:
1088	if Atoms.frm < 0: #pick atom to be moved
1089	Atoms.frm = r
1090	Atoms.SelectRow(r,True)
1091	n = colLabels.index('Name')
1092	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1093	else: #move it
1094	item = atomData.pop(Atoms.frm)
1095	atomData.insert(r,item)
1096	Atoms.frm = -1
1097	G2frame.dataFrame.SetStatusText('')
1098	wx.CallAfter(Paint)
1099	else:
1100	Atoms.ClearSelection()
1101	Atoms.SelectRow(r,True)
1102
1103	def ChangeSelection(event):
1104	r,c = event.GetRow(),event.GetCol()
1105	if r < 0 and c < 0:
1106	Atoms.ClearSelection()
1107	if c < 0:
1108	if r in Atoms.GetSelectedRows():
1109	Atoms.DeselectRow(r)
1110	else:
1111	Atoms.SelectRow(r,True)
1112	if r < 0:
1113	if c in Atoms.GetSelectedCols():
1114	Atoms.DeselectCol(c)
1115	else:
1116	Atoms.SelectCol(c,True)
1117
1118	def Paint():
1119
1120	table = []
1121	rowLabels = []
1122	for i,atom in enumerate(atomData):
1123	table.append(atom)
1124	rowLabels.append(str(i))
1125	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1126	Atoms.SetTable(atomTable, True)
1127	Atoms.frm = -1
1128	colType = colLabels.index('Type')
1129	colR = colLabels.index('refine')
1130	colSS = colLabels.index('site sym')
1131	colX = colLabels.index('x')
1132	colIA = colLabels.index('I/A')
1133	colU11 = colLabels.index('U11')
1134	colUiso = colLabels.index('Uiso')
1135	attr = wx.grid.GridCellAttr()
1136	attr.IncRef() #fix from Jim Hester
1137	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1138	for c in range(colX,colX+3):
1139	Atoms.SetColAttr(c, attr)
1140	for i in range(colU11-1,colU11+6):
1141	Atoms.SetColSize(i,50)
1142	for row in range(Atoms.GetNumberRows()):
1143	atId = atomData[row][-1]
1144	rbExcl = rbAtmDict.get(atId,'')
1145	Atoms.SetReadOnly(row,colSS,True) #site sym
1146	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1147	if Atoms.GetCellValue(row,colIA) == 'A':
1148	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1149	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1150	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1151	for i in range(6):
1152	ci = colU11+i
1153	Atoms.SetCellTextColour(row,ci,BLACK)
1154	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1155	if CSI[2][i] and 'U' not in rbExcl:
1156	Atoms.SetCellStyle(row,ci,WHITE,False)
1157	else:
1158	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1159	Atoms.SetCellTextColour(row,colUiso,BLACK)
1160	if 'U' in rbExcl:
1161	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1162	for i in range(6):
1163	ci = colU11+i
1164	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1165	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1166	if 'X' in rbExcl:
1167	for c in range(0,colX+3):
1168	if c != colR:
1169	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1170	Atoms.AutoSizeColumns(False)
1171
1172	# FillAtomsGrid executable code starts here
1173	generalData = data['General']
1174	atomData = data['Atoms']
1175	DData = data['Drawing']
1176	resRBData = data['RBModels'].get('Residue',[])
1177	vecRBData = data['RBModels'].get('Vector',[])
1178	rbAtmDict = {}
1179	for rbObj in resRBData+vecRBData:
1180	exclList = ['X' for i in range(len(rbObj['Ids']))]
1181	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1182	if rbObj['ThermalMotion'][0] != 'None':
1183	for id in rbObj['Ids']:
1184	rbAtmDict[id] += 'U'
1185	# exclList will be 'x' or 'xu' if TLS used in RB
1186	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1187	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1188	if atomData:
1189	for item in Items:
1190	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1191	else:
1192	for item in Items:
1193	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1194	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1195	if 'showABC' in data['Drawing']:
1196	for item in Items:
1197	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1198	else:
1199	for item in Items:
1200	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1201
1202	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1203	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1204	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1205	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1206	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1207	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1208	if generalData['Type'] == 'magnetic':
1209	colLabels += ['Mx','My','Mz']
1210	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1211	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1212	elif generalData['Type'] == 'macromolecular':
1213	colLabels = ['res no','residue','chain'] + colLabels
1214	Types = [wg.GRID_VALUE_STRING,
1215	wg.GRID_VALUE_CHOICE+AAchoice,
1216	wg.GRID_VALUE_STRING] + Types
1217	elif generalData['Type'] == 'modulated':
1218	Types += []
1219	colLabels += []
1220	SGData = data['General']['SGData']
1221	G2frame.dataFrame.SetStatusText('')
1222	if SGData['SGPolax']:
1223	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1224	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1225	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1226	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1227	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1228	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1229	Atoms.SetMargins(0,0)
1230	if G2frame.dataFrame.PhaseUserSize is None:
1231	G2frame.dataFrame.setSizePosLeft([700,300])
1232	else:
1233	G2frame.dataFrame.Update()
1234	Paint()
1235
1236	def OnAtomAdd(event):
1237	AtomAdd(0,0,0)
1238	FillAtomsGrid(Atoms)
1239	event.StopPropagation()
1240	G2plt.PlotStructure(G2frame,data)
1241
1242	def OnAtomViewAdd(event):
1243	try:
1244	drawData = data['Drawing']
1245	x,y,z = drawData['viewPoint'][0]
1246	AtomAdd(x,y,z)
1247	except:
1248	AtomAdd(0,0,0)
1249	FillAtomsGrid(Atoms)
1250	event.StopPropagation()
1251	G2plt.PlotStructure(G2frame,data)
1252
1253	def AtomAdd(x,y,z,El='H',Name='UNK'):
1254	atomData = data['Atoms']
1255	generalData = data['General']
1256	Ncol = Atoms.GetNumberCols()
1257	atId = ran.randint(0,sys.maxint)
1258	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1259	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1260	if generalData['Type'] == 'macromolecular':
1261	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1262	elif generalData['Type'] == 'nuclear':
1263	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1264	elif generalData['Type'] == 'magnetic':
1265	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1266	SetupGeneral()
1267	if 'Atoms' in data['Drawing']:
1268	DrawAtomAdd(data['Drawing'],atomData[-1])
1269
1270	def OnAtomInsert(event):
1271	AtomInsert(0,0,0)
1272	FillAtomsGrid(Atoms)
1273	event.StopPropagation()
1274	G2plt.PlotStructure(G2frame,data)
1275
1276	def OnAtomViewInsert(event):
1277	if 'Drawing' in data:
1278	drawData = data['Drawing']
1279	x,y,z = drawData['viewPoint'][0]
1280	AtomAdd(x,y,z)
1281	FillAtomsGrid(Atoms)
1282	event.StopPropagation()
1283
1284	def OnAtomMove(event):
1285	drawData = data['Drawing']
1286	atomData = data['Atoms']
1287	x,y,z = drawData['viewPoint'][0]
1288	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1289	cx = colLabels.index('x')
1290	indx = Atoms.GetSelectedRows()
1291	if len(indx) != 1:
1292	print '** ERROR - only one atom can be moved **'
1293	elif atomData[indx[0]][-1] in rbAtmDict:
1294	print '** ERROR - Atoms in rigid bodies can not be moved **'
1295	else:
1296	atomData[indx[0]][cx:cx+3] = [x,y,z]
1297	SetupGeneral()
1298	FillAtomsGrid(Atoms)
1299	ID = atomData[indx[0]][-1]
1300	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1301	G2plt.PlotStructure(G2frame,data)
1302	event.StopPropagation()
1303
1304	def DrawAtomsReplaceByID(drawingData,atom,ID):
1305	IDs = [ID,]
1306	atomData = drawingData['Atoms']
1307	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1308	for ind in indx:
1309	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1310
1311	def MakeDrawAtom(atom,oldatom=None):
1312	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1313	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1314	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1315	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1316	generalData = data['General']
1317	SGData = generalData['SGData']
1318	if generalData['Type'] == 'nuclear':
1319	if oldatom:
1320	opr = oldatom[5]
1321	if atom[9] == 'A':
1322	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1323	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1324	else:
1325	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1326	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1327	else:
1328	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1329	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1330	ct,cs = [1,8] #type & color
1331	elif generalData['Type'] == 'macromolecular':
1332	try:
1333	oneLetter = AA3letter.index(atom[1])
1334	except ValueError:
1335	oneLetter = -1
1336	atomInfo = [[atom[1].strip()+atom[0],]+
1337	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1338	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1339	ct,cs = [4,11] #type & color
1340	elif generalData['Type'] == 'magnetic':
1341	if oldatom:
1342	atomInfo = [atom[:2]+oldatom[3:]][0]
1343	else:
1344	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1345	ct,cs = [1,8] #type & color
1346	# elif generalData['Type'] == 'modulated':
1347	# ????? for future
1348	atNum = generalData['AtomTypes'].index(atom[ct])
1349	atomInfo[cs] = list(generalData['Color'][atNum])
1350	return atomInfo
1351
1352	def AtomInsert(x,y,z):
1353	indx = Atoms.GetSelectedRows()
1354	if indx:
1355	indx = indx[0]
1356	atomData = data['Atoms']
1357	generalData = data['General']
1358	Ncol = Atoms.GetNumberCols()
1359	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1360	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1361	atId = ran.randint(0,sys.maxint)
1362	if generalData['Type'] == 'macromolecular':
1363	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1364	elif generalData['Type'] == 'nuclear':
1365	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1366	elif generalData['Type'] == 'magnetic':
1367	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])
1368	SetupGeneral()
1369
1370	def AtomDelete(event):
1371	indx = Atoms.GetSelectedRows()
1372	IDs = []
1373	if indx:
1374	atomData = data['Atoms']
1375	indx.reverse()
1376	for ind in indx:
1377	atom = atomData[ind]
1378	if atom[-1] in rbAtmDict:
1379	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1380	else:
1381	IDs.append(atom[-1])
1382	del atomData[ind]
1383	if 'Atoms' in data['Drawing']:
1384	DrawAtomsDeleteByIDs(IDs)
1385	wx.CallAfter(FillAtomsGrid,Atoms)
1386	G2plt.PlotStructure(G2frame,data)
1387	SetupGeneral()
1388	event.StopPropagation()
1389
1390	def AtomRefine(event):
1391	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1392	c = colLabels.index('refine')
1393	indx = Atoms.GetSelectedRows()
1394	if indx:
1395	atomData = data['Atoms']
1396	generalData = data['General']
1397	Type = generalData['Type']
1398	if Type in ['nuclear','macromolecular']:
1399	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1400	elif Type == 'magnetic':
1401	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1402	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1403	if dlg.ShowModal() == wx.ID_OK:
1404	sel = dlg.GetSelections()
1405	parms = ''
1406	for x in sel:
1407	parms += choice[x][0]
1408	for r in indx:
1409	if not Atoms.IsReadOnly(r,c):
1410	atomData[r][c] = parms
1411	Atoms.ForceRefresh()
1412	dlg.Destroy()
1413
1414	def AtomModify(event):
1415	indx = Atoms.GetSelectedRows()
1416	if indx:
1417	atomData = data['Atoms']
1418	generalData = data['General']
1419	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1420	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1421	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1422	parm = ''
1423	if dlg.ShowModal() == wx.ID_OK:
1424	sel = dlg.GetSelection()
1425	parm = choices[sel]
1426	cid = colLabels.index(parm)
1427	dlg.Destroy()
1428	if parm in ['Type']:
1429	dlg = G2elemGUI.PickElement(G2frame)
1430	if dlg.ShowModal() == wx.ID_OK:
1431	if dlg.Elem not in ['None']:
1432	El = dlg.Elem.strip()
1433	for r in indx:
1434	if not Atoms.IsReadOnly(r,cid):
1435	atomData[r][cid] = El
1436	if len(El) in [2,4]:
1437	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1438	else:
1439	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1440	SetupGeneral()
1441	if 'Atoms' in data['Drawing']:
1442	for r in indx:
1443	ID = atomData[r][-1]
1444	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1445	FillAtomsGrid(Atoms)
1446	dlg.Destroy()
1447	elif parm in ['Name',]:
1448	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1449	wx.YES_NO \| wx.ICON_QUESTION)
1450	try:
1451	result = dlg.ShowModal()
1452	if result == wx.ID_YES:
1453	for r in indx:
1454	if not Atoms.IsReadOnly(r,cid+1):
1455	El = atomData[r][cid+1]
1456	if len(El) in [2,4]:
1457	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1458	else:
1459	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1460	FillAtomsGrid(Atoms)
1461	finally:
1462	dlg.Destroy()
1463
1464	elif parm in ['I/A']:
1465	choices = ['Isotropic','Anisotropic']
1466	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1467	if dlg.ShowModal() == wx.ID_OK:
1468	sel = dlg.GetSelection()
1469	parm = choices[sel][0]
1470	for r in indx:
1471	if not Atoms.IsReadOnly(r,cid):
1472	atomData[r][cid] = parm
1473	FillAtomsGrid(Atoms)
1474	dlg.Destroy()
1475	elif parm in ['frac','Uiso']:
1476	limits = [0.,1.]
1477	val = 1.0
1478	if parm in ['Uiso']:
1479	limits = [0.,0.25]
1480	val = 0.01
1481	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1482	if dlg.ShowModal() == wx.ID_OK:
1483	parm = dlg.GetValue()
1484	for r in indx:
1485	if not Atoms.IsReadOnly(r,cid):
1486	atomData[r][cid] = parm
1487	SetupGeneral()
1488	FillAtomsGrid(Atoms)
1489	dlg.Destroy()
1490	elif parm in ['x','y','z']:
1491	limits = [-1.,1.]
1492	val = 0.
1493	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1494	if dlg.ShowModal() == wx.ID_OK:
1495	parm = dlg.GetValue()
1496	for r in indx:
1497	if not Atoms.IsReadOnly(r,cid):
1498	atomData[r][cid] += parm
1499	SetupGeneral()
1500	FillAtomsGrid(Atoms)
1501	dlg.Destroy()
1502
1503	def AtomTransform(event):
1504	indx = Atoms.GetSelectedRows()
1505	if indx:
1506	generalData = data['General']
1507	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1508	cx = colLabels.index('x')
1509	cuia = colLabels.index('I/A')
1510	cuij = colLabels.index('U11')
1511	css = colLabels.index('site sym')
1512	atomData = data['Atoms']
1513	generalData = data['General']
1514	SGData = generalData['SGData']
1515	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1516	New = False
1517	try:
1518	if dlg.ShowModal() == wx.ID_OK:
1519	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1520	Cell = np.array(Cell)
1521	cent = SGData['SGCen'][Cent]
1522	M,T = SGData['SGOps'][Opr]
1523	for ind in indx:
1524	XYZ = np.array(atomData[ind][cx:cx+3])
1525	XYZ = np.inner(M,XYZ)+T
1526	if Inv:
1527	XYZ = -XYZ
1528	XYZ = XYZ+cent+Cell
1529	if Force:
1530	XYZ = G2spc.MoveToUnitCell(XYZ)
1531	if New:
1532	atom = copy.copy(atomData[ind])
1533	else:
1534	atom = atomData[ind]
1535	atom[cx:cx+3] = XYZ
1536	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1537	if atom[cuia] == 'A':
1538	Uij = atom[cuij:cuij+6]
1539	U = G2spc.Uij2U(Uij)
1540	U = np.inner(np.inner(M,U),M)
1541	Uij = G2spc.U2Uij(U)
1542	atom[cuij:cuij+6] = Uij
1543	if New:
1544	atomData.append(atom)
1545	finally:
1546	dlg.Destroy()
1547	Atoms.ClearSelection()
1548	if New:
1549	FillAtomsGrid(Atoms)
1550	else:
1551	Atoms.ForceRefresh()
1552
1553	def OnDistAngle(event):
1554	indx = Atoms.GetSelectedRows()
1555	Oxyz = []
1556	xyz = []
1557	DisAglData = {}
1558	DisAglCtls = {}
1559	if indx:
1560	generalData = data['General']
1561	DisAglData['OrigIndx'] = indx
1562	if 'DisAglCtls' in generalData:
1563	DisAglCtls = generalData['DisAglCtls']
1564	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1565	if dlg.ShowModal() == wx.ID_OK:
1566	DisAglCtls = dlg.GetData()
1567	dlg.Destroy()
1568	generalData['DisAglCtls'] = DisAglCtls
1569	atomData = data['Atoms']
1570	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1571	cx = colLabels.index('x')
1572	cn = colLabels.index('Name')
1573	for i,atom in enumerate(atomData):
1574	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1575	if i in indx:
1576	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1577	DisAglData['OrigAtoms'] = Oxyz
1578	DisAglData['TargAtoms'] = xyz
1579	generalData = data['General']
1580	DisAglData['SGData'] = generalData['SGData']
1581	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1582	if 'pId' in data:
1583	DisAglData['pId'] = data['pId']
1584	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1585	try:
1586	G2stMn.DistAngle(DisAglCtls,DisAglData)
1587	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1588	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1589
1590	def OnReImport(event):
1591	print 'reimport atoms from file to be developed'
1592	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1593	rdlist = G2frame.OnImportGeneric(reqrdr,
1594	G2frame.ImportPhaseReaderlist,
1595	'phase')
1596	if len(rdlist) == 0: return
1597	# for now rdlist is only expected to have one element
1598	# for now always use the first phase for when multiple phases are ever implemented
1599	# but it would be better to loop until we find a phase that matches the one in data
1600	for rd in rdlist:
1601	# rd contains all info for a phase
1602	PhaseName = rd.Phase['General']['Name']
1603	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1604	print rd.Phase['Atoms']
1605	return
1606
1607	################################################################################
1608	#Structure drawing GUI stuff
1609	################################################################################
1610
1611	def SetupDrawingData():
1612	generalData = data['General']
1613	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1614	atomData = data['Atoms']
1615	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1616	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1617	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1618	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1619	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1620	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1621	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1622	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1623	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1624	'bondList':{},'viewDir':[1,0,0]}
1625	V0 = np.array([0,0,1])
1626	V = np.inner(Amat,V0)
1627	V /= np.sqrt(np.sum(V**2))
1628	A = np.arccos(np.sum(V*V0))
1629	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1630	try:
1631	drawingData = data['Drawing']
1632	except KeyError:
1633	data['Drawing'] = {}
1634	drawingData = data['Drawing']
1635	if not drawingData: #fill with defaults if empty
1636	drawingData.update(defaultDrawing)
1637	if 'Zstep' not in drawingData:
1638	drawingData['Zstep'] = 0.5
1639	if 'contourLevel' not in drawingData:
1640	drawingData['contourLevel'] = 1.
1641	if 'viewDir' not in drawingData:
1642	drawingData['viewDir'] = [0,0,1]
1643	if 'Quaternion' not in drawingData:
1644	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1645	if 'showRigidBodies' not in drawingData:
1646	drawingData['showRigidBodies'] = True
1647	cx,ct,cs,ci = [0,0,0,0]
1648	if generalData['Type'] == 'nuclear':
1649	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1650	elif generalData['Type'] == 'macromolecular':
1651	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1652	elif generalData['Type'] == 'magnetic':
1653	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1654	# elif generalData['Type'] == 'modulated':
1655	# ????? for future
1656	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1657	if not drawingData.get('Atoms'):
1658	for atom in atomData:
1659	DrawAtomAdd(drawingData,atom)
1660	data['Drawing'] = drawingData
1661
1662	def DrawAtomAdd(drawingData,atom):
1663	drawingData['Atoms'].append(MakeDrawAtom(atom))
1664
1665	def OnRestraint(event):
1666	indx = drawAtoms.GetSelectedRows()
1667	restData = G2frame.PatternTree.GetItemPyData(
1668	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1669	drawingData = data['Drawing']
1670	generalData = data['General']
1671	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1672	cx,ct,cs,ci = drawingData['atomPtrs']
1673	atomData = drawingData['Atoms']
1674	atNames = []
1675	atXYZ = []
1676	atSymOp = []
1677	atIndx = []
1678	for item in indx:
1679	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1680	atSymOp.append(atomData[item][cs-1])
1681	atIndx.append(atomData[item][ci])
1682	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1683	try:
1684	bondData = restData[PhaseName]['Bond']
1685	except KeyError:
1686	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1687	restData[PhaseName] = {}
1688	restData[PhaseName]['Bond'] = bondData
1689	dist = G2mth.getRestDist(atXYZ,Amat)
1690	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1691	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1692	try:
1693	angleData = restData[PhaseName]['Angle']
1694	except KeyError:
1695	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1696	restData[PhaseName] = {}
1697	restData[PhaseName]['Angle'] = angleData
1698	angle = G2mth.getRestAngle(atXYZ,Amat)
1699	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1700	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1701	try:
1702	planeData = restData[PhaseName]['Plane']
1703	except KeyError:
1704	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1705	restData[PhaseName] = {}
1706	restData[PhaseName]['Plane'] = planeData
1707	plane = G2mth.getRestPlane(atXYZ,Amat)
1708	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1709	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1710	try:
1711	chiralData = restData[PhaseName]['Chiral']
1712	except KeyError:
1713	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1714	restData[PhaseName] = {}
1715	restData[PhaseName]['Chiral'] = chiralData
1716	volume = G2mth.getRestChiral(atXYZ,Amat)
1717	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1718	else:
1719	print '**** ERROR wrong number of atoms selected for this restraint'
1720	return
1721	G2frame.PatternTree.SetItemPyData(
1722	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1723
1724	def OnDefineRB(event):
1725	indx = drawAtoms.GetSelectedRows()
1726	indx.sort()
1727	RBData = G2frame.PatternTree.GetItemPyData(
1728	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1729	drawingData = data['Drawing']
1730	generalData = data['General']
1731	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1732	cx,ct,cs,ci = drawingData['atomPtrs']
1733	atomData = drawingData['Atoms']
1734	rbXYZ = []
1735	rbType = []
1736	atNames = []
1737	AtInfo = RBData['Residue']['AtInfo']
1738	for i,item in enumerate(indx):
1739	rbtype = atomData[item][ct]
1740	atNames.append(rbtype+str(i))
1741	rbType.append(rbtype)
1742	if rbtype not in AtInfo:
1743	Info = G2elem.GetAtomInfo(rbtype)
1744	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1745	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1746	rbXYZ = np.array(rbXYZ)
1747	rbXYZ -= rbXYZ[0]
1748	rbId = ran.randint(0,sys.maxint)
1749	rbName = 'UNKRB'
1750	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1751	'Edit rigid body name',rbName ,style=wx.OK)
1752	if dlg.ShowModal() == wx.ID_OK:
1753	rbName = dlg.GetValue()
1754	dlg.Destroy()
1755	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1756	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1757	RBData['RBIds']['Residue'].append(rbId)
1758	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1759
1760	################################################################################
1761	##### Atom draw routines
1762	################################################################################
1763
1764	def UpdateDrawAtoms(atomStyle=''):
1765	def RefreshAtomGrid(event):
1766	def SetChoice(name,c,n=0):
1767	choice = []
1768	for r in range(len(atomData)):
1769	if n:
1770	srchStr = str(atomData[r][c][:n])
1771	else:
1772	srchStr = str(atomData[r][c])
1773	if srchStr not in choice:
1774	if n:
1775	choice.append(str(atomData[r][c][:n]))
1776	else:
1777	choice.append(str(atomData[r][c]))
1778	choice.sort()
1779
1780	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1781	if dlg.ShowModal() == wx.ID_OK:
1782	sel = dlg.GetSelections()
1783	parms = []
1784	for x in sel:
1785	parms.append(choice[x])
1786	noSkip = False
1787	drawAtoms.ClearSelection()
1788	drawingData['selectedAtoms'] = []
1789	for row in range(len(atomData)):
1790	test = atomData[row][c]
1791	if n:
1792	test = test[:n]
1793	if test in parms:
1794	drawAtoms.SelectRow(row,True)
1795	drawingData['selectedAtoms'].append(row)
1796	G2plt.PlotStructure(G2frame,data)
1797	dlg.Destroy()
1798
1799	r,c = event.GetRow(),event.GetCol()
1800	if r < 0 and c < 0:
1801	for row in range(drawAtoms.GetNumberRows()):
1802	drawingData['selectedAtoms'].append(row)
1803	drawAtoms.SelectRow(row,True)
1804	elif r < 0: #dclick on col label
1805	sel = -1
1806	Parms = False
1807	noSkip = True
1808	if drawAtoms.GetColLabelValue(c) == 'Style':
1809	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1810	if dlg.ShowModal() == wx.ID_OK:
1811	sel = dlg.GetSelection()
1812	parms = styleChoice[sel]
1813	for r in range(len(atomData)):
1814	atomData[r][c] = parms
1815	drawAtoms.SetCellValue(r,c,parms)
1816	FindBondsDraw()
1817	G2plt.PlotStructure(G2frame,data)
1818	dlg.Destroy()
1819	elif drawAtoms.GetColLabelValue(c) == 'Label':
1820	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1821	if dlg.ShowModal() == wx.ID_OK:
1822	sel = dlg.GetSelection()
1823	parms = labelChoice[sel]
1824	for r in range(len(atomData)):
1825	atomData[r][c] = parms
1826	drawAtoms.SetCellValue(r,c,parms)
1827	dlg.Destroy()
1828	elif drawAtoms.GetColLabelValue(c) == 'Color':
1829	dlg = wx.ColourDialog(G2frame)
1830	if dlg.ShowModal() == wx.ID_OK:
1831	color = dlg.GetColourData().GetColour()
1832	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1833	attr.SetReadOnly(True)
1834	attr.SetBackgroundColour(color)
1835	for r in range(len(atomData)):
1836	atomData[r][c] = color
1837	drawingData['Atoms'][r][c] = color
1838	drawAtoms.SetAttr(r,c,attr)
1839	UpdateDrawAtoms()
1840	dlg.Destroy()
1841	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1842	SetChoice('Residue',c,3)
1843	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1844	SetChoice('1-letter',c,1)
1845	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1846	SetChoice('Chain',c)
1847	elif drawAtoms.GetColLabelValue(c) == 'Name':
1848	SetChoice('Name',c)
1849	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1850	SetChoice('Name',c)
1851	elif drawAtoms.GetColLabelValue(c) == 'Type':
1852	SetChoice('Type',c)
1853	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1854	drawAtoms.ClearSelection()
1855	else:
1856	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1857	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1858	FindBondsDraw()
1859	elif drawAtoms.GetColLabelValue(c) == 'Color':
1860	dlg = wx.ColourDialog(G2frame)
1861	if dlg.ShowModal() == wx.ID_OK:
1862	color = dlg.GetColourData().GetColour()
1863	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1864	attr.SetReadOnly(True)
1865	attr.SetBackgroundColour(color)
1866	atomData[r][c] = color
1867	drawingData['Atoms'][r][c] = color
1868	drawAtoms.SetAttr(i,cs+2,attr)
1869	dlg.Destroy()
1870	UpdateDrawAtoms()
1871	G2plt.PlotStructure(G2frame,data)
1872
1873	def RowSelect(event):
1874	r,c = event.GetRow(),event.GetCol()
1875	if r < 0 and c < 0:
1876	if drawAtoms.IsSelection():
1877	drawAtoms.ClearSelection()
1878	elif c < 0: #only row clicks
1879	if event.ControlDown():
1880	if r in drawAtoms.GetSelectedRows():
1881	drawAtoms.DeselectRow(r)
1882	else:
1883	drawAtoms.SelectRow(r,True)
1884	elif event.ShiftDown():
1885	indxs = drawAtoms.GetSelectedRows()
1886	drawAtoms.ClearSelection()
1887	ibeg = 0
1888	if indxs:
1889	ibeg = indxs[-1]
1890	for row in range(ibeg,r+1):
1891	drawAtoms.SelectRow(row,True)
1892	else:
1893	drawAtoms.ClearSelection()
1894	drawAtoms.SelectRow(r,True)
1895	drawingData['selectedAtoms'] = []
1896	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1897	G2plt.PlotStructure(G2frame,data)
1898
1899	# UpdateDrawAtoms executable code starts here
1900	G2frame.dataFrame.SetStatusText('')
1901	generalData = data['General']
1902	SetupDrawingData()
1903	drawingData = data['Drawing']
1904	cx,ct,cs,ci = drawingData['atomPtrs']
1905	atomData = drawingData['Atoms']
1906	if atomStyle:
1907	for atom in atomData:
1908	atom[cs] = atomStyle
1909	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1910	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1911	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1912	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1913	labelChoice = [' ','type','name','number']
1914	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1915	if generalData['Type'] == 'macromolecular':
1916	colLabels = ['Residue','1-letter','Chain'] + colLabels
1917	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1918	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1919	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1920	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1921	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1922	# elif generalData['Type'] == 'modulated':
1923	# Types += []
1924	# colLabels += []
1925	table = []
1926	rowLabels = []
1927	for i,atom in enumerate(drawingData['Atoms']):
1928	table.append(atom[:colLabels.index('I/A')+1])
1929	rowLabels.append(str(i))
1930
1931	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1932	drawAtoms.SetTable(atomTable, True)
1933	drawAtoms.SetMargins(0,0)
1934	drawAtoms.AutoSizeColumns(True)
1935	drawAtoms.SetColSize(colLabels.index('Style'),80)
1936	drawAtoms.SetColSize(colLabels.index('Color'),50)
1937	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1938	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1939	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1940	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1941	for i,atom in enumerate(drawingData['Atoms']):
1942	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1943	attr.SetReadOnly(True)
1944	attr.SetBackgroundColour(atom[cs+2])
1945	drawAtoms.SetAttr(i,cs+2,attr)
1946	drawAtoms.SetCellValue(i,cs+2,'')
1947	indx = drawingData['selectedAtoms']
1948	if indx:
1949	for r in range(len(atomData)):
1950	if r in indx:
1951	drawAtoms.SelectRow(r)
1952	for c in range(len(colLabels)):
1953	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1954	attr.SetReadOnly(True)
1955	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1956	if colLabels[c] not in ['Style','Label','Color']:
1957	drawAtoms.SetColAttr(c,attr)
1958	if G2frame.dataFrame.PhaseUserSize is None:
1959	G2frame.dataFrame.setSizePosLeft([600,300])
1960	else:
1961	G2frame.dataFrame.Update()
1962
1963	FindBondsDraw()
1964	drawAtoms.ClearSelection()
1965	G2plt.PlotStructure(G2frame,data)
1966
1967	def DrawAtomStyle(event):
1968	indx = drawAtoms.GetSelectedRows()
1969	if indx:
1970	generalData = data['General']
1971	atomData = data['Drawing']['Atoms']
1972	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1973	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1974	if generalData['Type'] == 'macromolecular':
1975	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1976	'backbone','ribbons','schematic']
1977	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1978	if dlg.ShowModal() == wx.ID_OK:
1979	sel = dlg.GetSelection()
1980	parms = styleChoice[sel]
1981	for r in indx:
1982	atomData[r][cs] = parms
1983	drawAtoms.SetCellValue(r,cs,parms)
1984	dlg.Destroy()
1985	FindBondsDraw()
1986	drawAtoms.ClearSelection()
1987	G2plt.PlotStructure(G2frame,data)
1988
1989	def DrawAtomLabel(event):
1990	indx = drawAtoms.GetSelectedRows()
1991	if indx:
1992	generalData = data['General']
1993	atomData = data['Drawing']['Atoms']
1994	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1995	styleChoice = [' ','type','name','number']
1996	if generalData['Type'] == 'macromolecular':
1997	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1998	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1999	if dlg.ShowModal() == wx.ID_OK:
2000	sel = dlg.GetSelection()
2001	parms = styleChoice[sel]
2002	for r in indx:
2003	atomData[r][cs+1] = parms
2004	drawAtoms.SetCellValue(r,cs+1,parms)
2005	dlg.Destroy()
2006	drawAtoms.ClearSelection()
2007	G2plt.PlotStructure(G2frame,data)
2008
2009	def DrawAtomColor(event):
2010
2011	indx = drawAtoms.GetSelectedRows()
2012	if indx:
2013	if len(indx) > 1:
2014	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
2015	else:
2016	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
2017	generalData = data['General']
2018	atomData = data['Drawing']['Atoms']
2019	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2020	atmColors = []
2021	atmTypes = []
2022	for r in indx:
2023	if atomData[r][cs+2] not in atmColors:
2024	atmColors.append(atomData[r][cs+2])
2025	atmTypes.append(atomData[r][ct])
2026	if len(atmColors) > 16:
2027	break
2028	colors = wx.ColourData()
2029	colors.SetChooseFull(True)
2030	dlg = wx.ColourDialog(G2frame)
2031	if dlg.ShowModal() == wx.ID_OK:
2032	for i in range(len(atmColors)):
2033	atmColors[i] = dlg.GetColourData().GetColour()
2034	colorDict = dict(zip(atmTypes,atmColors))
2035	for r in indx:
2036	color = colorDict[atomData[r][ct]]
2037	atomData[r][cs+2] = color
2038	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2039	attr.SetBackgroundColour(color)
2040	drawAtoms.SetAttr(r,cs+2,attr)
2041	data['Drawing']['Atoms'][r][cs+2] = color
2042	drawAtoms.ClearSelection()
2043	dlg.Destroy()
2044	G2frame.dataFrame.SetStatusText('')
2045	G2plt.PlotStructure(G2frame,data)
2046
2047	def ResetAtomColors(event):
2048	generalData = data['General']
2049	atomData = data['Drawing']['Atoms']
2050	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2051	for atom in atomData:
2052	atNum = generalData['AtomTypes'].index(atom[ct])
2053	atom[cs+2] = list(generalData['Color'][atNum])
2054	UpdateDrawAtoms()
2055	drawAtoms.ClearSelection()
2056	G2plt.PlotStructure(G2frame,data)
2057
2058	def SetViewPoint(event):
2059	indx = drawAtoms.GetSelectedRows()
2060	if indx:
2061	atomData = data['Drawing']['Atoms']
2062	cx = data['Drawing']['atomPtrs'][0]
2063	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2064	drawAtoms.ClearSelection() #do I really want to do this?
2065	G2plt.PlotStructure(G2frame,data)
2066
2067	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2068	cx = data['Drawing']['atomPtrs'][0]
2069	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2070	return False
2071	else:
2072	return True
2073
2074	def AddSymEquiv(event):
2075	indx = drawAtoms.GetSelectedRows()
2076	indx.sort()
2077	if indx:
2078	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2079	cx = colLabels.index('x')
2080	cuia = colLabels.index('I/A')
2081	cuij = cuia+2
2082	atomData = data['Drawing']['Atoms']
2083	generalData = data['General']
2084	SGData = generalData['SGData']
2085	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2086	try:
2087	if dlg.ShowModal() == wx.ID_OK:
2088	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2089	Cell = np.array(Cell)
2090	cent = SGData['SGCen'][Cent]
2091	M,T = SGData['SGOps'][Opr]
2092	for ind in indx:
2093	XYZ = np.array(atomData[ind][cx:cx+3])
2094	XYZ = np.inner(M,XYZ)+T
2095	if Inv:
2096	XYZ = -XYZ
2097	XYZ = XYZ+cent+Cell
2098	if Force:
2099	XYZ = G2spc.MoveToUnitCell(XYZ)
2100	if noDuplicate(XYZ,atomData):
2101	atom = copy.copy(atomData[ind])
2102	atom[cx:cx+3] = XYZ
2103	atomOp = atom[cx+3]
2104	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2105	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2106	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2107	if atom[cuia] == 'A':
2108	Uij = atom[cuij:cuij+6]
2109	U = G2spc.Uij2U(Uij)
2110	U = np.inner(np.inner(M,U),M)
2111	Uij = G2spc.U2Uij(U)
2112	atom[cuij:cuij+6] = Uij
2113	atomData.append(atom)
2114	finally:
2115	dlg.Destroy()
2116	UpdateDrawAtoms()
2117	drawAtoms.ClearSelection()
2118	G2plt.PlotStructure(G2frame,data)
2119
2120	def TransformSymEquiv(event):
2121	indx = drawAtoms.GetSelectedRows()
2122	indx.sort()
2123	if indx:
2124	atomData = data['Drawing']['Atoms']
2125	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2126	cx = colLabels.index('x')
2127	cuia = colLabels.index('I/A')
2128	cuij = cuia+2
2129	atomData = data['Drawing']['Atoms']
2130	generalData = data['General']
2131	SGData = generalData['SGData']
2132	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2133	try:
2134	if dlg.ShowModal() == wx.ID_OK:
2135	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2136	Cell = np.array(Cell)
2137	cent = SGData['SGCen'][Cent]
2138	M,T = SGData['SGOps'][Opr]
2139	for ind in indx:
2140	XYZ = np.array(atomData[ind][cx:cx+3])
2141	XYZ = np.inner(M,XYZ)+T
2142	if Inv:
2143	XYZ = -XYZ
2144	XYZ = XYZ+cent+Cell
2145	if Force:
2146	XYZ = G2spc.MoveToUnitCell(XYZ)
2147	atom = atomData[ind]
2148	atom[cx:cx+3] = XYZ
2149	atomOp = atom[cx+3]
2150	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2151	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2152	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2153	if atom[cuia] == 'A':
2154	Uij = atom[cuij:cuij+6]
2155	U = G2spc.Uij2U(Uij)
2156	U = np.inner(np.inner(M,U),M)
2157	Uij = G2spc.U2Uij(U)
2158	atom[cuij:cuij+6] = Uij
2159	data['Drawing']['Atoms'] = atomData
2160	finally:
2161	dlg.Destroy()
2162	UpdateDrawAtoms()
2163	drawAtoms.ClearSelection()
2164	G2plt.PlotStructure(G2frame,data)
2165
2166	def FillCoordSphere(event):
2167	generalData = data['General']
2168	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2169	radii = generalData['BondRadii']
2170	atomTypes = generalData['AtomTypes']
2171	try:
2172	indH = atomTypes.index('H')
2173	radii[indH] = 0.5
2174	except:
2175	pass
2176	indx = drawAtoms.GetSelectedRows()
2177	if indx:
2178	indx.sort()
2179	atomData = data['Drawing']['Atoms']
2180	numAtoms = len(atomData)
2181	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2182	generalData = data['General']
2183	SGData = generalData['SGData']
2184	cellArray = G2lat.CellBlock(1)
2185	wx.BeginBusyCursor()
2186	try:
2187	for ind in indx:
2188	atomA = atomData[ind]
2189	xyzA = np.array(atomA[cx:cx+3])
2190	indA = atomTypes.index(atomA[ct])
2191	for atomB in atomData[:numAtoms]:
2192	indB = atomTypes.index(atomB[ct])
2193	sumR = radii[indA]+radii[indB]
2194	xyzB = np.array(atomB[cx:cx+3])
2195	for xyz in cellArray+xyzB:
2196	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2197	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2198	if noDuplicate(xyz,atomData):
2199	oprB = atomB[cx+3]
2200	C = xyz-xyzB
2201	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2202	newAtom = atomB[:]
2203	newAtom[cx:cx+3] = xyz
2204	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2205	atomData.append(newAtom)
2206	finally:
2207	wx.EndBusyCursor()
2208	data['Drawing']['Atoms'] = atomData
2209	UpdateDrawAtoms()
2210	drawAtoms.ClearSelection()
2211	G2plt.PlotStructure(G2frame,data)
2212
2213	def FillUnitCell(event):
2214	indx = drawAtoms.GetSelectedRows()
2215	indx.sort()
2216	if indx:
2217	atomData = data['Drawing']['Atoms']
2218	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2219	cx = colLabels.index('x')
2220	cuia = colLabels.index('I/A')
2221	cuij = cuia+2
2222	generalData = data['General']
2223	SGData = generalData['SGData']
2224	wx.BeginBusyCursor()
2225	try:
2226	for ind in indx:
2227	atom = atomData[ind]
2228	XYZ = np.array(atom[cx:cx+3])
2229	if atom[cuia] == 'A':
2230	Uij = atom[cuij:cuij+6]
2231	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2232	for item in result:
2233	atom = copy.copy(atomData[ind])
2234	atom[cx:cx+3] = item[0]
2235	atom[cx+3] = str(item[2])+'+' \
2236	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2237	atom[cuij:cuij+6] = item[1]
2238	Opp = G2spc.Opposite(item[0])
2239	for xyz in Opp:
2240	if noDuplicate(xyz,atomData):
2241	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2242	cell = '1'+'+'+ \
2243	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2244	atom[cx:cx+3] = xyz
2245	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2246	atomData.append(atom[:])
2247	else:
2248	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2249	for item in result:
2250	atom = copy.copy(atomData[ind])
2251	atom[cx:cx+3] = item[0]
2252	atom[cx+3] = str(item[1])+'+' \
2253	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2254	Opp = G2spc.Opposite(item[0])
2255	for xyz in Opp:
2256	if noDuplicate(xyz,atomData):
2257	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2258	cell = '1'+'+'+ \
2259	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2260	atom[cx:cx+3] = xyz
2261	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2262	atomData.append(atom[:])
2263	data['Drawing']['Atoms'] = atomData
2264	finally:
2265	wx.EndBusyCursor()
2266	UpdateDrawAtoms()
2267	drawAtoms.ClearSelection()
2268	G2plt.PlotStructure(G2frame,data)
2269
2270	def FindBondsToo(): #works but slow for large structures - keep as reference
2271	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2272	atomData = data['Drawing']['Atoms']
2273	generalData = data['General']
2274	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2275	radii = generalData['BondRadii']
2276	atomTypes = generalData['AtomTypes']
2277	try:
2278	indH = atomTypes.index('H')
2279	radii[indH] = 0.5
2280	except:
2281	pass
2282	for atom in atomData:
2283	atom[-1] = []
2284	Atoms = []
2285	for i,atom in enumerate(atomData):
2286	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2287	for atomA in Atoms:
2288	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2289	for atomB in Atoms:
2290	Dx = atomB[1]-atomA[1]
2291	DX = np.inner(Amat,Dx)
2292	dist = np.sqrt(np.sum(DX**2))
2293	sumR = atomA[3]+atomB[3]
2294	if 0.5 < dist <= 0.85*sumR:
2295	i = atomA[0]
2296	if atomA[2] == 'polyhedra':
2297	atomData[i][-1].append(DX)
2298	elif atomB[1] != 'polyhedra':
2299	j = atomB[0]
2300	atomData[i][-1].append(Dx*atomA[3]/sumR)
2301	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2302
2303	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2304	import numpy.ma as ma
2305	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2306	hydro = data['Drawing']['showHydrogen']
2307	atomData = data['Drawing']['Atoms']
2308	generalData = data['General']
2309	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2310	radii = generalData['BondRadii']
2311	atomTypes = generalData['AtomTypes']
2312	try:
2313	indH = atomTypes.index('H')
2314	radii[indH] = 0.5
2315	except:
2316	pass
2317	for atom in atomData:
2318	atom[-2] = [] #clear out old bonds/polyhedra
2319	atom[-1] = []
2320	Indx = range(len(atomData))
2321	Atoms = []
2322	Styles = []
2323	Radii = []
2324	for atom in atomData:
2325	Atoms.append(np.array(atom[cx:cx+3]))
2326	Styles.append(atom[cs])
2327	try:
2328	if not hydro and atom[ct] == 'H':
2329	Radii.append(0.0)
2330	else:
2331	Radii.append(radii[atomTypes.index(atom[ct])])
2332	except ValueError: #changed atom type!
2333	Radii.append(0.20)
2334	Atoms = np.array(Atoms)
2335	Radii = np.array(Radii)
2336	IASR = zip(Indx,Atoms,Styles,Radii)
2337	for atomA in IASR:
2338	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2339	Dx = Atoms-atomA[1]
2340	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
2341	sumR = atomA[3]+Radii
2342	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2343	i = atomA[0]
2344	for j in IndB[0]:
2345	if Styles[i] == 'polyhedra':
2346	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2347	elif Styles[j] != 'polyhedra' and j > i:
2348	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2349	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2350	if Styles[i] == 'polyhedra':
2351	Bonds = atomData[i][-2]
2352	Faces = []
2353	if len(Bonds) > 2:
2354	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2355	for face in FaceGen:
2356	vol = nl.det(face)
2357	if abs(vol) > 1. or len(Bonds) == 3:
2358	if vol < 0.:
2359	face = [face[0],face[2],face[1]]
2360	face = np.array(face)
2361	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2362	norm = np.cross(face[1]-face[0],face[2]-face[0])
2363	norm /= np.sqrt(np.sum(norm**2))
2364	Faces.append([face,norm])
2365	atomData[i][-1] = Faces
2366
2367	def DrawAtomsDelete(event):
2368	indx = drawAtoms.GetSelectedRows()
2369	indx.sort()
2370	if indx:
2371	atomData = data['Drawing']['Atoms']
2372	indx.reverse()
2373	for ind in indx:
2374	del atomData[ind]
2375	UpdateDrawAtoms()
2376	drawAtoms.ClearSelection()
2377	G2plt.PlotStructure(G2frame,data)
2378	event.StopPropagation()
2379
2380	def OnReloadDrawAtoms(event):
2381	data['Drawing']['Atoms'] = []
2382	UpdateDrawAtoms()
2383	drawAtoms.ClearSelection()
2384	G2plt.PlotStructure(G2frame,data)
2385	event.StopPropagation()
2386
2387	def DrawAtomsDeleteByIDs(IDs):
2388	atomData = data['Drawing']['Atoms']
2389	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2390	indx.reverse()
2391	for ind in indx:
2392	del atomData[ind]
2393
2394	def ChangeDrawAtomsByIDs(colName,IDs,value):
2395	atomData = data['Drawing']['Atoms']
2396	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2397	if colName == 'Name':
2398	col = ct-1
2399	elif colName == 'Type':
2400	col = ct
2401	elif colName == 'I/A':
2402	col = cs
2403	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2404	for ind in indx:
2405	atomData[ind][col] = value
2406
2407	def OnDrawPlane(event):
2408	indx = drawAtoms.GetSelectedRows()
2409	if len(indx) < 4:
2410	print '**** ERROR - need 4+ atoms for plane calculation'
2411	return
2412	PlaneData = {}
2413	drawingData = data['Drawing']
2414	atomData = drawingData['Atoms']
2415	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2416	cx = colLabels.index('x')
2417	cn = colLabels.index('Name')
2418	xyz = []
2419	for i,atom in enumerate(atomData):
2420	if i in indx:
2421	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2422	generalData = data['General']
2423	PlaneData['Name'] = generalData['Name']
2424	PlaneData['Atoms'] = xyz
2425	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2426	G2stMn.BestPlane(PlaneData)
2427
2428	def OnDrawDistVP(event):
2429	# distance to view point
2430	indx = drawAtoms.GetSelectedRows()
2431	if not indx:
2432	print '***** ERROR - no atoms selected'
2433	return
2434	generalData = data['General']
2435	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2436	drawingData = data['Drawing']
2437	viewPt = np.array(drawingData['viewPoint'][0])
2438	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2439	atomDData = drawingData['Atoms']
2440	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2441	cx = colLabels.index('x')
2442	cn = colLabels.index('Name')
2443	for i in indx:
2444	atom = atomDData[i]
2445	Dx = np.array(atom[cx:cx+3])-viewPt
2446	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2447	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2448
2449	def OnDrawDAT(event):
2450	#distance, angle, torsion
2451	indx = drawAtoms.GetSelectedRows()
2452	if len(indx) not in [2,3,4]:
2453	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2454	return
2455	DATData = {}
2456	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2457	drawingData = data['Drawing']
2458	atomData = data['Atoms']
2459	atomDData = drawingData['Atoms']
2460	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2461	cx = colLabels.index('x')
2462	cn = colLabels.index('Name')
2463	cid = colLabels.index('I/A')+8
2464	xyz = []
2465	Oxyz = []
2466	DATData['Natoms'] = len(indx)
2467	for i in indx:
2468	atom = atomDData[i]
2469	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2470	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2471	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2472	DATData['Datoms'] = xyz
2473	DATData['Oatoms'] = Oxyz
2474	generalData = data['General']
2475	DATData['Name'] = generalData['Name']
2476	DATData['SGData'] = generalData['SGData']
2477	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2478	if 'pId' in data:
2479	DATData['pId'] = data['pId']
2480	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2481	G2stMn.DisAglTor(DATData)
2482
2483	################################################################################
2484	#### Draw Options page
2485	################################################################################
2486
2487	def UpdateDrawOptions():
2488	import copy
2489	import wx.lib.colourselect as wcs
2490	def SlopSizer():
2491	def OnCameraPos(event):
2492	drawingData['cameraPos'] = cameraPos.GetValue()
2493	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2494	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2495	G2plt.PlotStructure(G2frame,data)
2496
2497	def OnZclip(event):
2498	drawingData['Zclip'] = Zclip.GetValue()
2499	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2500	G2plt.PlotStructure(G2frame,data)
2501
2502	def OnZstep(event):
2503	try:
2504	step = float(Zstep.GetValue())
2505	if not (0.01 <= step <= 1.0):
2506	raise ValueError
2507	except ValueError:
2508	step = drawingData['Zstep']
2509	drawingData['Zstep'] = step
2510	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2511
2512	def OnMoveZ(event):
2513	move = MoveZ.GetValue()*drawingData['Zstep']
2514	MoveZ.SetValue(0)
2515	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2516	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2517	VD /= np.sqrt(np.sum(VD**2))
2518	VP += move*VD
2519	VP = np.inner(Bmat,VP)
2520	drawingData['viewPoint'][0] = VP
2521	panel = drawOptions.GetChildren()
2522	names = [child.GetName() for child in panel]
2523	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2524	G2plt.PlotStructure(G2frame,data)
2525
2526	def OnVdWScale(event):
2527	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2528	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2529	G2plt.PlotStructure(G2frame,data)
2530
2531	def OnEllipseProb(event):
2532	drawingData['ellipseProb'] = ellipseProb.GetValue()
2533	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2534	G2plt.PlotStructure(G2frame,data)
2535
2536	def OnBallScale(event):
2537	drawingData['ballScale'] = ballScale.GetValue()/100.
2538	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2539	G2plt.PlotStructure(G2frame,data)
2540
2541	def OnBondRadius(event):
2542	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2543	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2544	G2plt.PlotStructure(G2frame,data)
2545
2546	def OnContourLevel(event):
2547	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2548	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2549	G2plt.PlotStructure(G2frame,data)
2550
2551	def OnMapSize(event):
2552	drawingData['mapSize'] = mapSize.GetValue()/10.
2553	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2554	G2plt.PlotStructure(G2frame,data)
2555
2556
2557	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2558	slideSizer = wx.FlexGridSizer(7,2)
2559	slideSizer.AddGrowableCol(1,1)
2560
2561	cameraPosTxt = wx.StaticText(drawOptions,-1,
2562	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2563	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2564	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2565	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2566	cameraPos.SetRange(10,500)
2567	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2568	G2frame.dataDisplay.cameraSlider = cameraPos
2569	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2570
2571	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2572	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2573	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2574	Zclip.SetRange(1,99)
2575	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2576	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2577
2578	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2579	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2580	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2581	style=wx.TE_PROCESS_ENTER)
2582	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2583	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2584	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2585	slideSizer.Add(ZstepSizer)
2586	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2587	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2588	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2589	MoveZ.SetValue(0)
2590	MoveZ.SetRange(-1,1)
2591	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2592	MoveSizer.Add(MoveZ)
2593	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2594
2595	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2596	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2597	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2598	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2599	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2600
2601	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2602	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2603	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2604	ellipseProb.SetRange(1,99)
2605	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2606	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2607
2608	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2609	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2610	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2611	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2612	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2613
2614	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2615	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2616	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2617	bondRadius.SetRange(1,25)
2618	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2619	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2620
2621	if generalData['Map']['rhoMax']:
2622	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2623	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2624	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2625	contourLevel.SetRange(1,100)
2626	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2627	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2628	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2629	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2630	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2631	mapSize.SetRange(1,100)
2632	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2633	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2634
2635	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2636	slopSizer.Add((10,5),0)
2637	slopSizer.SetMinSize(wx.Size(350,10))
2638	return slopSizer
2639
2640	def ShowSizer():
2641
2642	def OnBackColor(event):
2643	drawingData['backColor'] = event.GetValue()
2644	G2plt.PlotStructure(G2frame,data)
2645
2646	def OnShowABC(event):
2647	drawingData['showABC'] = showABC.GetValue()
2648	G2plt.PlotStructure(G2frame,data)
2649
2650	def OnShowUnitCell(event):
2651	drawingData['unitCellBox'] = unitCellBox.GetValue()
2652	G2plt.PlotStructure(G2frame,data)
2653
2654	def OnShowHyd(event):
2655	drawingData['showHydrogen'] = showHydrogen.GetValue()
2656	FindBondsDraw()
2657	G2plt.PlotStructure(G2frame,data)
2658
2659	def OnShowRB(event):
2660	drawingData['showRigidBodies'] = showRB.GetValue()
2661	FindBondsDraw()
2662	G2plt.PlotStructure(G2frame,data)
2663
2664	def OnViewPoint(event):
2665	Obj = event.GetEventObject()
2666	viewPt = Obj.GetValue().split()
2667	try:
2668	VP = [float(viewPt[i]) for i in range(3)]
2669	except (ValueError,IndexError):
2670	VP = drawingData['viewPoint'][0]
2671	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2672	drawingData['viewPoint'][0] = VP
2673	G2plt.PlotStructure(G2frame,data)
2674
2675	def OnViewDir(event):
2676	Obj = event.GetEventObject()
2677	viewDir = Obj.GetValue().split()
2678	try:
2679	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2680	VD = np.array([float(viewDir[i]) for i in range(3)])
2681	VC = np.inner(Amat,VD)
2682	VC /= np.sqrt(np.sum(VC**2))
2683	V = np.array(drawingData['viewDir'])
2684	VB = np.inner(Amat,V)
2685	VB /= np.sqrt(np.sum(VB**2))
2686	VX = np.cross(VC,VB)
2687	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2688	QV = G2mth.AVdeg2Q(A,VX)
2689	Q = drawingData['Quaternion']
2690	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2691	except (ValueError,IndexError):
2692	VD = drawingData['viewDir']
2693	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2694	drawingData['viewDir'] = VD
2695	G2plt.PlotStructure(G2frame,data)
2696
2697	showSizer = wx.BoxSizer(wx.VERTICAL)
2698	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2699	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2700	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2701	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2702	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2703	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2704	VD = drawingData['viewDir']
2705	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2706	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2707	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2708	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2709	G2frame.dataDisplay.viewDir = viewDir
2710	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2711	showSizer.Add(lineSizer)
2712	showSizer.Add((0,5),0)
2713
2714	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2715	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2716	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2717	showABC.SetValue(drawingData['showABC'])
2718	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2719	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2720	VP = drawingData['viewPoint'][0]
2721	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2722	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2723	G2frame.dataDisplay.viewPoint = viewPoint
2724	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2725	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2726	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2727	showSizer.Add(lineSizer)
2728	showSizer.Add((0,5),0)
2729
2730	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2731
2732	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2733	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2734	unitCellBox.SetValue(drawingData['unitCellBox'])
2735	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2736
2737	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2738	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2739	showHydrogen.SetValue(drawingData['showHydrogen'])
2740	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2741
2742	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2743	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2744	showRB.SetValue(drawingData['showRigidBodies'])
2745	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2746
2747	showSizer.Add(line2Sizer)
2748	return showSizer
2749
2750	def RadSizer():
2751
2752	def OnSizeHatoms(event):
2753	try:
2754	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2755	except ValueError:
2756	value = 0.5
2757	drawingData['sizeH'] = value
2758	sizeH.SetValue("%.2f"%(value))
2759	G2plt.PlotStructure(G2frame,data)
2760
2761	def OnRadFactor(event):
2762	try:
2763	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2764	except ValueError:
2765	value = 0.85
2766	drawingData['radiusFactor'] = value
2767	radFactor.SetValue("%.2f"%(value))
2768	FindBondsDraw()
2769	G2plt.PlotStructure(G2frame,data)
2770
2771	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2772	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2773	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2774	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2775	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2776	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2777
2778	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2779	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2780	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2781	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2782	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2783	return radSizer
2784
2785	# UpdateDrawOptions exectable code starts here
2786	generalData = data['General']
2787	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2788	SetupDrawingData()
2789	drawingData = data['Drawing']
2790	if generalData['Type'] == 'nuclear':
2791	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2792	elif generalData['Type'] == 'macromolecular':
2793	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2794
2795	G2frame.dataFrame.SetStatusText('')
2796	if drawOptions.GetSizer():
2797	drawOptions.GetSizer().Clear(True)
2798	mainSizer = wx.BoxSizer(wx.VERTICAL)
2799	mainSizer.Add((5,5),0)
2800	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2801	mainSizer.Add((5,5),0)
2802	mainSizer.Add(SlopSizer(),0)
2803	mainSizer.Add((5,5),0)
2804	mainSizer.Add(ShowSizer(),0,)
2805	mainSizer.Add((5,5),0)
2806	mainSizer.Add(RadSizer(),0,)
2807
2808	drawOptions.SetSizer(mainSizer)
2809	#if G2frame.dataFrame.PhaseUserSize is None:
2810	if True: # Bob wants this tab to always resize -- let's try that.
2811	Size = mainSizer.Fit(G2frame.dataFrame)
2812	# Size[0] = max(Size[0]+35,400) # leave some extra room and don't get too small
2813	Size[0] += 35 #compensate for scroll bar
2814	Size[1] = max(Size[1]+35,350) #compensate for status bar
2815	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2816	G2frame.dataFrame.setSizePosLeft(Size)
2817	else:
2818	Size = G2frame.dataFrame.PhaseUserSize
2819	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2820	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
2821	drawOptions.SetVirtualSize(Size)
2822	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2823	G2frame.dataFrame.Update()
2824	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2825
2826	################################################################################
2827	#### Texture routines
2828	################################################################################
2829
2830	def UpdateTexture():
2831	def SetSHCoef():
2832	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2833	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2834	SHCoeff = textureData['SH Coeff'][1]
2835	for cofName in SHCoeff:
2836	if cofName in cofNames:
2837	newSHCoef[cofName] = SHCoeff[cofName]
2838	return newSHCoef
2839
2840	def OnShOrder(event):
2841	Obj = event.GetEventObject()
2842	textureData['Order'] = int(Obj.GetValue())
2843	textureData['SH Coeff'][1] = SetSHCoef()
2844	wx.CallAfter(UpdateTexture)
2845	G2plt.PlotTexture(G2frame,data)
2846
2847	def OnShModel(event):
2848	Obj = event.GetEventObject()
2849	textureData['Model'] = Obj.GetValue()
2850	textureData['SH Coeff'][1] = SetSHCoef()
2851	wx.CallAfter(UpdateTexture)
2852	G2plt.PlotTexture(G2frame,data)
2853
2854	def OnSHRefine(event):
2855	Obj = event.GetEventObject()
2856	textureData['SH Coeff'][0] = Obj.GetValue()
2857
2858	def OnSHShow(event):
2859	Obj = event.GetEventObject()
2860	textureData['SHShow'] = Obj.GetValue()
2861	wx.CallAfter(UpdateTexture)
2862
2863	def OnProjSel(event):
2864	Obj = event.GetEventObject()
2865	G2frame.Projection = Obj.GetValue()
2866	G2plt.PlotTexture(G2frame,data)
2867
2868	def OnColorSel(event):
2869	Obj = event.GetEventObject()
2870	G2frame.ContourColor = Obj.GetValue()
2871	G2plt.PlotTexture(G2frame,data)
2872
2873	def OnAngRef(event):
2874	Obj = event.GetEventObject()
2875	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2876
2877	def OnAngValue(event):
2878	Obj = event.GetEventObject()
2879	try:
2880	value = float(Obj.GetValue())
2881	except ValueError:
2882	value = textureData[valIndx[Obj.GetId()]][1]
2883	Obj.SetValue('%8.2f'%(value))
2884	textureData[valIndx[Obj.GetId()]][1] = value
2885
2886	def OnODFValue(event):
2887	Obj = event.GetEventObject()
2888	try:
2889	value = float(Obj.GetValue())
2890	except ValueError:
2891	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2892	Obj.SetValue('%8.3f'%(value))
2893	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2894	G2plt.PlotTexture(G2frame,data)
2895
2896	def OnPfType(event):
2897	Obj = event.GetEventObject()
2898	textureData['PlotType'] = Obj.GetValue()
2899	wx.CallAfter(UpdateTexture)
2900	G2plt.PlotTexture(G2frame,data)
2901
2902	def OnPFValue(event):
2903	Obj = event.GetEventObject()
2904	Saxis = Obj.GetValue().split()
2905	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2906	try:
2907	hkl = [int(Saxis[i]) for i in range(3)]
2908	except (ValueError,IndexError):
2909	hkl = textureData['PFhkl']
2910	if not np.any(np.array(hkl)): #can't be all zeros!
2911	hkl = textureData['PFhkl']
2912	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2913	textureData['PFhkl'] = hkl
2914	else:
2915	try:
2916	xyz = [float(Saxis[i]) for i in range(3)]
2917	except (ValueError,IndexError):
2918	xyz = textureData['PFxyz']
2919	if not np.any(np.array(xyz)): #can't be all zeros!
2920	xyz = textureData['PFxyz']
2921	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2922	textureData['PFxyz'] = xyz
2923	G2plt.PlotTexture(G2frame,data)
2924
2925	# UpdateTexture executable starts here
2926	G2frame.dataFrame.SetStatusText('')
2927	generalData = data['General']
2928	SGData = generalData['SGData']
2929	try:
2930	textureData = generalData['SH Texture']
2931	except KeyError: #fix old files!
2932	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2933	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2934	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2935	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2936	if 'SHShow' not in textureData: #another fix
2937	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2938	try: #another fix!
2939	x = textureData['PlotType']
2940	except KeyError:
2941	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2942	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2943	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2944	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2945	G2frame.dataFrame.RefineTexture.Enable(True)
2946	shAngles = ['omega','chi','phi']
2947	if Texture.GetSizer():
2948	Texture.GetSizer().Clear(True)
2949	mainSizer = wx.BoxSizer(wx.VERTICAL)
2950	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2951	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2952	titleSizer.Add(wx.StaticText(Texture,-1,
2953	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2954	0,wx.ALIGN_CENTER_VERTICAL)
2955	mainSizer.Add(titleSizer,0)
2956	mainSizer.Add((0,5),0)
2957	shSizer = wx.FlexGridSizer(1,6,5,5)
2958	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2959	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2960	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2961	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2962	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2963	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2964	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2965	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2966	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2967	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2968	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2969	shRef.SetValue(textureData['SH Coeff'][0])
2970	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2971	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2972	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2973	shShow.SetValue(textureData['SHShow'])
2974	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2975	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2976	mainSizer.Add(shSizer,0,0)
2977	mainSizer.Add((0,5),0)
2978	PTSizer = wx.FlexGridSizer(2,4,5,5)
2979	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2980	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2981	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2982	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2983	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2984	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2985	if 'Axial' not in textureData['PlotType']:
2986	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2987	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2988	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2989	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2990	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2991	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2992	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2993	PH = textureData['PFhkl']
2994	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2995	else:
2996	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2997	PX = textureData['PFxyz']
2998	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2999	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
3000	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
3001	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
3002	if 'Axial' not in textureData['PlotType']:
3003	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
3004	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3005	choice.sort()
3006	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
3007	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3008	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
3009	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
3010	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
3011	mainSizer.Add((0,5),0)
3012	if textureData['SHShow']:
3013	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
3014	mainSizer.Add((0,5),0)
3015	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3016	ODFIndx = {}
3017	ODFkeys = textureData['SH Coeff'][1].keys()
3018	ODFkeys.sort()
3019	for item in ODFkeys:
3020	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
3021	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
3022	ODFIndx[ODFval.GetId()] = item
3023	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3024	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3025	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3026	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
3027	mainSizer.Add((0,5),0)
3028	mainSizer.Add((0,5),0)
3029	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
3030	mainSizer.Add((0,5),0)
3031	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3032	angIndx = {}
3033	valIndx = {}
3034	for item in ['Sample omega','Sample chi','Sample phi']:
3035	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3036	angRef.SetValue(textureData[item][0])
3037	angIndx[angRef.GetId()] = item
3038	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3039	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3040	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3041	valIndx[angVal.GetId()] = item
3042	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3043	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3044	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3045	angSizer.Add((5,0),0)
3046	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3047	Texture.SetSizer(mainSizer,True)
3048	if G2frame.dataFrame.PhaseUserSize is None:
3049	mainSizer.Fit(G2frame.dataFrame)
3050	Size = mainSizer.GetMinSize()
3051	Size[0] += 40
3052	Size[1] = max(Size[1],250) + 35
3053	Texture.SetSize(Size)
3054	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3055	Size[1] = min(Size[1],450)
3056	G2frame.dataFrame.setSizePosLeft(Size)
3057	else:
3058	Size = G2frame.dataFrame.PhaseUserSize
3059	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3060	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3061	G2frame.dataFrame.Update()
3062	################################################################################
3063	##### DData routines - GUI stuff in GSASIIddataGUI.py
3064	################################################################################
3065
3066	def OnHklfAdd(event):
3067	UseList = data['Histograms']
3068	keyList = UseList.keys()
3069	TextList = []
3070	if G2frame.PatternTree.GetCount():
3071	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3072	while item:
3073	name = G2frame.PatternTree.GetItemText(item)
3074	if name not in keyList and 'HKLF' in name:
3075	TextList.append(name)
3076	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3077	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3078	try:
3079	if dlg.ShowModal() == wx.ID_OK:
3080	result = dlg.GetSelections()
3081	for i in result:
3082	histoName = TextList[i]
3083	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3084	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3085	'Extinction':['Lorentzian','None',
3086	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3087	wx.BeginBusyCursor()
3088	UpdateHKLFdata(histoName)
3089	wx.EndBusyCursor()
3090	data['Histograms'] = UseList
3091	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3092	finally:
3093	dlg.Destroy()
3094
3095	def UpdateHKLFdata(histoName):
3096	generalData = data['General']
3097	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3098	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3099	SGData = generalData['SGData']
3100	Cell = generalData['Cell'][1:7]
3101	G,g = G2lat.cell2Gmat(Cell)
3102	for ref in reflData:
3103	H = ref[:3]
3104	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3105	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3106	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3107
3108	def OnPwdrAdd(event):
3109	generalData = data['General']
3110	SGData = generalData['SGData']
3111	UseList = data['Histograms']
3112	newList = []
3113	NShkl = len(G2spc.MustrainNames(SGData))
3114	NDij = len(G2spc.HStrainNames(SGData))
3115	keyList = UseList.keys()
3116	TextList = ['All PWDR']
3117	if G2frame.PatternTree.GetCount():
3118	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3119	while item:
3120	name = G2frame.PatternTree.GetItemText(item)
3121	if name not in keyList and 'PWDR' in name:
3122	TextList.append(name)
3123	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3124	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3125	try:
3126	if dlg.ShowModal() == wx.ID_OK:
3127	result = dlg.GetSelections()
3128	for i in result: newList.append(TextList[i])
3129	if 'All PWDR' in newList:
3130	newList = TextList[1:]
3131	for histoName in newList:
3132	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3133	UseList[histoName] = {'Histogram':histoName,'Show':False,
3134	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3135	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3136	[1.,1.,1.,0.,0.,0.],6*[False,]],
3137	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3138	NShkl[0.01,],NShkl[False,]],
3139	'HStrain':[NDij[0.0,],NDij[False,]],
3140	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3141	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3142	refList[generalData['Name']] = []
3143	data['Histograms'] = UseList
3144	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3145	finally:
3146	dlg.Destroy()
3147
3148	def OnDataDelete(event):
3149	UseList = data['Histograms']
3150	keyList = ['All',]+UseList.keys()
3151	keyList.sort()
3152	DelList = []
3153	if UseList:
3154	DelList = []
3155	dlg = wx.MultiChoiceDialog(G2frame,
3156	'Which histogram to delete from this phase?', 'Delete histogram',
3157	keyList, wx.CHOICEDLG_STYLE)
3158	try:
3159	if dlg.ShowModal() == wx.ID_OK:
3160	result = dlg.GetSelections()
3161	for i in result:
3162	DelList.append(keyList[i])
3163	if 'All' in DelList:
3164	DelList = keyList[1:]
3165	for i in DelList:
3166	del UseList[i]
3167	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3168	finally:
3169	dlg.Destroy()
3170
3171	################################################################################
3172	##### Rigid bodies
3173	################################################################################
3174
3175	def FillRigidBodyGrid(refresh=True):
3176	'''Fill the Rigid Body Phase information tab page.
3177	Note that the page is a ScrolledWindow, not a Grid
3178	'''
3179	def OnThermSel(event): #needs to be seen by VecRbSizer!
3180	Obj = event.GetEventObject()
3181	RBObj = Indx[Obj.GetId()]
3182	val = Obj.GetValue()
3183	if val == 'Uiso':
3184	RBObj['ThermalMotion'][0] = 'Uiso'
3185	elif val == 'T':
3186	RBObj['ThermalMotion'][0] = 'T'
3187	elif val == 'TL':
3188	RBObj['ThermalMotion'][0] = 'TL'
3189	elif val == 'TLS':
3190	RBObj['ThermalMotion'][0] = 'TLS'
3191	wx.CallAfter(FillRigidBodyGrid,True)
3192
3193	def ThermDataSizer(RBObj):
3194
3195	def OnThermval(event):
3196	Obj = event.GetEventObject()
3197	item = Indx[Obj.GetId()]
3198	try:
3199	val = float(Obj.GetValue())
3200	RBObj['ThermalMotion'][1][item] = val
3201	except ValueError:
3202	pass
3203	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3204	G2plt.PlotStructure(G2frame,data)
3205
3206	def OnTLSRef(event):
3207	Obj = event.GetEventObject()
3208	item = Indx[Obj.GetId()]
3209	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3210
3211	thermSizer = wx.FlexGridSizer(1,9,5,5)
3212	model = RBObj['ThermalMotion']
3213	if model[0] == 'Uiso':
3214	names = ['Uiso',]
3215	elif 'T' in model[0]:
3216	names = ['T11','T22','T33','T12','T13','T23']
3217	if 'L' in model[0]:
3218	names += ['L11','L22','L33','L12','L13','L23']
3219	if 'S' in model[0]:
3220	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3221	for i,name in enumerate(names):
3222	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3223	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3224	style=wx.TE_PROCESS_ENTER)
3225	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3226	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3227	Indx[thermVal.GetId()] = i
3228	thermSizer.Add(thermVal)
3229	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3230	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3231	Tcheck.SetValue(model[2][i])
3232	Indx[Tcheck.GetId()] = i
3233	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3234	return thermSizer
3235
3236	def LocationSizer(RBObj,rbType):
3237
3238	def OnOrigRef(event):
3239	RBObj['Orig'][1] = Ocheck.GetValue()
3240
3241	def OnOrienRef(event):
3242	RBObj['Orient'][1] = Qcheck.GetValue()
3243
3244	def OnOrigX(event):
3245	Obj = event.GetEventObject()
3246	item = Indx[Obj.GetId()]
3247	try:
3248	val = float(Obj.GetValue())
3249	RBObj['Orig'][0][item] = val
3250	Obj.SetValue('%8.5f'%(val))
3251	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3252	for i,id in enumerate(RBObj['Ids']):
3253	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3254	data['Drawing']['Atoms'] = []
3255	UpdateDrawAtoms(atomStyle)
3256	G2plt.PlotStructure(G2frame,data)
3257	except ValueError:
3258	pass
3259
3260	def OnOrien(event):
3261	Obj = event.GetEventObject()
3262	item = Indx[Obj.GetId()]
3263	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3264	V = np.inner(Bmat,V)
3265	try:
3266	val = float(Obj.GetValue())
3267	if item:
3268	V[item-1] = val
3269	else:
3270	A = val
3271	Obj.SetValue('%8.5f'%(val))
3272	V = np.inner(Amat,V)
3273	Q = G2mth.AVdeg2Q(A,V)
3274	if not any(Q):
3275	raise ValueError
3276	RBObj['Orient'][0] = Q
3277	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3278	for i,id in enumerate(RBObj['Ids']):
3279	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3280	data['Drawing']['Atoms'] = []
3281	UpdateDrawAtoms(atomStyle)
3282	G2plt.PlotStructure(G2frame,data)
3283	except ValueError:
3284	pass
3285
3286	topSizer = wx.FlexGridSizer(2,6,5,5)
3287	Orig = RBObj['Orig'][0]
3288	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3289	Orien = [Orien,]
3290	Orien.extend(OrienV/nl.norm(OrienV))
3291	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3292	for ix,x in enumerate(Orig):
3293	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3294	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3295	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3296	Indx[origX.GetId()] = ix
3297	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3298	topSizer.Add((5,0),)
3299	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3300	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3301	Ocheck.SetValue(RBObj['Orig'][1])
3302	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3303	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3304	for ix,x in enumerate(Orien):
3305	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3306	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3307	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3308	Indx[orien.GetId()] = ix
3309	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3310	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3311	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3312	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3313	Qcheck.SetValue(RBObj['Orient'][1])
3314	topSizer.Add(Qcheck)
3315	return topSizer
3316
3317	def ResrbSizer(RBObj):
3318	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3319
3320	def OnTorsionRef(event):
3321	Obj = event.GetEventObject()
3322	item = Indx[Obj.GetId()]
3323	RBObj['Torsions'][item][1] = Obj.GetValue()
3324
3325	def OnTorsion(event):
3326	Obj = event.GetEventObject()
3327	item = Indx[Obj.GetId()]
3328	try:
3329	val = float(Obj.GetValue())
3330	RBObj['Torsions'][item][0] = val
3331	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3332	for i,id in enumerate(RBObj['Ids']):
3333	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3334	except ValueError:
3335	pass
3336	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3337	data['Drawing']['Atoms'] = []
3338	UpdateDrawAtoms(atomStyle)
3339	drawAtoms.ClearSelection()
3340	G2plt.PlotStructure(G2frame,data)
3341
3342	def OnDelResRB(event):
3343	Obj = event.GetEventObject()
3344	RBId = Indx[Obj.GetId()]
3345	RBData['Residue'][RBId]['useCount'] -= 1
3346	RBObjs = data['RBModels']['Residue']
3347	for rbObj in RBObjs:
3348	if RBId == rbObj['RBId']:
3349	data['RBModels']['Residue'].remove(rbObj)
3350	G2plt.PlotStructure(G2frame,data)
3351	wx.CallAfter(FillRigidBodyGrid,True)
3352
3353	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3354	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3355	topLine = wx.BoxSizer(wx.HORIZONTAL)
3356	topLine.Add(wx.StaticText(RigidBodies,-1,
3357	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3358	rbId = RBObj['RBId']
3359	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3360	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3361	Indx[delRB.GetId()] = rbId
3362	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3363	resrbSizer.Add(topLine)
3364	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3365	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3366	torSizer = wx.FlexGridSizer(1,6,5,5)
3367	for itors,tors in enumerate(RBObj['Torsions']):
3368	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3369	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3370	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3371	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3372	Indx[torsTxt.GetId()] = itors
3373	torSizer.Add(torsTxt)
3374	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3375	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3376	torCheck.SetValue(tors[1])
3377	Indx[torCheck.GetId()] = itors
3378	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3379	resrbSizer.Add(torSizer)
3380	tchoice = ['None','Uiso','T','TL','TLS']
3381	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3382	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3383	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3384	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3385	Indx[thermSel.GetId()] = RBObj
3386	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3387	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3388	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3389	resrbSizer.Add(thermSizer)
3390	if RBObj['ThermalMotion'][0] != 'None':
3391	resrbSizer.Add(ThermDataSizer(RBObj))
3392	return resrbSizer
3393
3394	def VecrbSizer(RBObj):
3395	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3396
3397	def OnDelVecRB(event):
3398	Obj = event.GetEventObject()
3399	RBId = Indx[Obj.GetId()]
3400	RBData['Vector'][RBId]['useCount'] -= 1
3401	RBObjs = data['RBModels']['Vector']
3402	for rbObj in RBObjs:
3403	if RBId == rbObj['RBId']:
3404	data['RBModels']['Vector'].remove(rbObj)
3405	G2plt.PlotStructure(G2frame,data)
3406	wx.CallAfter(FillRigidBodyGrid,True)
3407
3408	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3409	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3410	topLine = wx.BoxSizer(wx.HORIZONTAL)
3411	topLine.Add(wx.StaticText(RigidBodies,-1,
3412	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3413	rbId = RBObj['RBId']
3414	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3415	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3416	Indx[delRB.GetId()] = rbId
3417	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3418	vecrbSizer.Add(topLine)
3419	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3420	tchoice = ['None','Uiso','T','TL','TLS']
3421	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3422	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3423	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3424	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3425	Indx[thermSel.GetId()] = RBObj
3426	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3427	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3428	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3429	vecrbSizer.Add(thermSizer)
3430	if RBObj['ThermalMotion'][0] != 'None':
3431	vecrbSizer.Add(ThermDataSizer(RBObj))
3432	return vecrbSizer
3433
3434	# FillRigidBodyGrid executable code starts here
3435	if refresh:
3436	RigidBodies.DestroyChildren()
3437	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3438	general = data['General']
3439	cx = general['AtomPtrs'][0]
3440	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3441	RBData = G2frame.PatternTree.GetItemPyData(
3442	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3443	Indx = {}
3444	atomStyle = 'balls & sticks'
3445	if 'macro' in general['Type']:
3446	atomStyle = 'sticks'
3447	G2frame.dataFrame.SetStatusText('')
3448	mainSizer = wx.BoxSizer(wx.VERTICAL)
3449	if not data['RBModels']:
3450	mainSizer.Add((5,5),0)
3451	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3452	mainSizer.Add((5,5),0)
3453	if 'Residue' in data['RBModels']:
3454	mainSizer.Add((5,5),0)
3455	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3456	mainSizer.Add((5,5),0)
3457	for RBObj in data['RBModels']['Residue']:
3458	mainSizer.Add(ResrbSizer(RBObj))
3459	if 'Vector' in data['RBModels']:
3460	mainSizer.Add((5,5),0)
3461	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3462	mainSizer.Add((5,5),0)
3463	for RBObj in data['RBModels']['Vector']:
3464	mainSizer.Add(VecrbSizer(RBObj))
3465
3466	RigidBodies.SetSizer(mainSizer)
3467	if G2frame.dataFrame.PhaseUserSize is None:
3468	mainSizer.FitInside(G2frame.dataFrame)
3469	Size = mainSizer.Fit()
3470	Size[0] += 40
3471	Size[1] = max(Size[1],290) + 35
3472	RigidBodies.SetSize(Size)
3473	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3474	Size[1] = min(Size[1],450)
3475	G2frame.dataFrame.setSizePosLeft(Size)
3476	else:
3477	Size = G2frame.dataFrame.PhaseUserSize
3478	RigidBodies.SetSize(Size)
3479	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3480	G2frame.dataFrame.Update()
3481
3482	def OnRBCopyParms(event):
3483	RBObjs = []
3484	for rbType in ['Vector','Residue']:
3485	RBObjs += data['RBModels'].get(rbType,[])
3486	if not len(RBObjs):
3487	print '** ERROR - no rigid bodies defined **'
3488	return
3489	if len(RBObjs) == 1:
3490	print '** INFO - only one rigid body defined; nothing to copy to **'
3491	return
3492	Source = []
3493	sourceRB = {}
3494	for RBObj in RBObjs:
3495	Source.append(RBObj['RBname'])
3496	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3497	if dlg.ShowModal() == wx.ID_OK:
3498	sel = dlg.GetSelection()
3499	name = Source[sel]
3500	for item in ['Orig','Orient','ThermalMotion']:
3501	sourceRB.update({item:RBObjs[sel][item],})
3502	dlg.Destroy()
3503	if not sourceRB:
3504	return
3505	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3506	if dlg.ShowModal() == wx.ID_OK:
3507	sel = dlg.GetSelections()
3508	for x in sel:
3509	RBObjs[x].update(copy.copy(sourceRB))
3510	G2plt.PlotStructure(G2frame,data)
3511	wx.CallAfter(FillRigidBodyGrid(True))
3512
3513	def OnRBAssign(event):
3514
3515	G2frame.dataFrame.SetStatusText('')
3516	RBData = G2frame.PatternTree.GetItemPyData(
3517	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3518	rbNames = {}
3519	for rbVec in RBData['Vector']:
3520	if rbVec != 'AtInfo':
3521	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3522	for rbRes in RBData['Residue']:
3523	if rbRes != 'AtInfo':
3524	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3525	if not rbNames:
3526	print '** ERROR - no rigid bodies defined **'
3527	return
3528	general = data['General']
3529	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3530	cx,ct = general['AtomPtrs'][:2]
3531	atomData = data['Atoms']
3532	Indx = {}
3533	atInd = [-1,-1,-1]
3534	data['testRBObj'] = {}
3535
3536	def Draw():
3537
3538	def OnOk(event):
3539	rbType = data['testRBObj']['rbType']
3540	RBObjs = data['RBModels'].get(rbType,[])
3541	rbObj = data['testRBObj']['rbObj']
3542	rbId = rbObj['RBId']
3543	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3544	Ids = []
3545	dmax = 0.0
3546	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3547	for xyz in newXYZ:
3548	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3549	dmax = max(dmax,np.min(dist))
3550	id = np.argmin(dist)
3551	Ids.append(atomData[id][-1])
3552	atomData[id][cx:cx+3] = xyz
3553	if dmax > 0.5:
3554	print '** WARNING - some atoms not found or misidentified **'
3555	print '** check torsion angles & try again **'
3556	OkBtn.SetLabel('Not Ready')
3557	OkBtn.Enable(False)
3558	return
3559	rbObj['Ids'] = Ids
3560	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3561	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3562	RBObjs.append(rbObj)
3563	data['RBModels'][rbType] = RBObjs
3564	RBData[rbType][rbId]['useCount'] += 1
3565	del data['testRBObj']
3566	G2plt.PlotStructure(G2frame,data)
3567	FillRigidBodyGrid(True)
3568
3569	def OnCancel(event):
3570	del data['testRBObj']
3571	FillRigidBodyGrid(True)
3572
3573	def OnRBSel(event):
3574	selection = rbSel.GetValue()
3575	rbType,rbId = rbNames[selection]
3576	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3577	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3578	data['testRBObj']['rbType'] = rbType
3579	data['testRBObj']['rbData'] = RBData
3580	data['testRBObj']['Sizers'] = {}
3581	rbRef = RBData[rbType][rbId]['rbRef']
3582	data['testRBObj']['rbRef'] = rbRef
3583	refType = []
3584	refName = []
3585	for ref in rbRef[:3]:
3586	reftype = data['testRBObj']['rbAtTypes'][ref]
3587	refType.append(reftype)
3588	refName.append(reftype+' '+str(rbRef[0]))
3589	atNames,AtNames = fillAtNames(refType,atomData,ct)
3590	data['testRBObj']['atNames'] = atNames
3591	data['testRBObj']['AtNames'] = AtNames
3592	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3593	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3594	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3595	data['testRBObj']['torAtms'] = []
3596	for item in RBData[rbType][rbId].get('rbSeq',[]):
3597	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3598	data['testRBObj']['torAtms'].append([-1,-1,-1])
3599	Draw()
3600
3601	def fillAtNames(refType,atomData,ct):
3602	atNames = [{},{},{}]
3603	AtNames = {}
3604	for iatm,atom in enumerate(atomData):
3605	AtNames[atom[ct-1]] = iatm
3606	for i,reftype in enumerate(refType):
3607	if atom[ct] == reftype:
3608	atNames[i][atom[ct-1]] = iatm
3609	return atNames,AtNames
3610
3611	def OnAtOrigPick(event):
3612	Obj = event.GetEventObject()
3613	item = Indx[Obj.GetId()]
3614	atName = Obj.GetValue()
3615	rbType = data['testRBObj']['rbType']
3616	atInd[0] = atNames[item][atName]
3617	if 'Vector' in rbType:
3618	rbObj = data['testRBObj']['rbObj']
3619	rbId = rbObj['RBId']
3620	rbRef = data['testRBObj']['rbRef']
3621	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3622	nref = atNames[item][atName]
3623	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3624	Nxyz = np.array(atomData[nref][cx:cx+3])
3625	Orig = Nxyz-Oxyz
3626	data['testRBObj']['rbObj']['Orig'][0] = Orig
3627	else:
3628	Orig = atomData[atNames[item][atName]][cx:cx+3]
3629	data['testRBObj']['rbObj']['Orig'][0] = Orig
3630	for x,item in zip(Orig,Xsizers):
3631	item.SetLabel('%10.5f'%(x))
3632	G2plt.PlotStructure(G2frame,data)
3633
3634	def OnAtQPick(event):
3635	Obj = event.GetEventObject()
3636	item = Indx[Obj.GetId()]
3637	atName = Obj.GetValue()
3638	atInd[item] = atNames[item][atName]
3639	if any([x<0 for x in atInd]):
3640	return
3641	OkBtn.SetLabel('OK')
3642	OkBtn.Enable(True)
3643	rbType = data['testRBObj']['rbType']
3644	rbObj = data['testRBObj']['rbObj']
3645	rbId = rbObj['RBId']
3646	rbRef = data['testRBObj']['rbRef']
3647	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3648	rbOrig = rbXYZ[rbRef[0]]
3649	VAR = rbXYZ[rbRef[1]]-rbOrig
3650	VBR = rbXYZ[rbRef[2]]-rbOrig
3651	if rbType == 'Vector':
3652	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3653	else:
3654	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3655	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3656	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3657	VCC = np.cross(VAR,VAC)
3658	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3659	VAR = G2mth.prodQVQ(QuatA,VAR)
3660	VBR = G2mth.prodQVQ(QuatA,VBR)
3661	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3662	QuatC = G2mth.prodQQ(QuatB,QuatA)
3663	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3664	for x,item in zip(QuatC,Osizers):
3665	item.SetLabel('%10.4f'%(x))
3666	if rbType == 'Vector':
3667	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3668	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3669	Orig = Nxyz-Oxyz
3670	data['testRBObj']['rbObj']['Orig'][0] = Orig
3671	for x,item in zip(Orig,Xsizers):
3672	item.SetLabel('%10.5f'%(x))
3673	G2plt.PlotStructure(G2frame,data)
3674
3675	def OnTorAngle(event):
3676	OkBtn.SetLabel('OK')
3677	OkBtn.Enable(True)
3678	Obj = event.GetEventObject()
3679	[tor,torSlide] = Indx[Obj.GetId()]
3680	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3681	try:
3682	value = float(Obj.GetValue())
3683	except ValueError:
3684	value = Tors[0]
3685	Tors[0] = value
3686	Obj.SetValue('%8.3f'%(value))
3687	torSlide.SetValue(int(value*10))
3688	G2plt.PlotStructure(G2frame,data)
3689
3690	def OnTorSlide(event):
3691	OkBtn.SetLabel('OK')
3692	OkBtn.Enable(True)
3693	Obj = event.GetEventObject()
3694	tor,ang = Indx[Obj.GetId()]
3695	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3696	val = float(Obj.GetValue())/10.
3697	Tors[0] = val
3698	ang.SetValue('%8.3f'%(val))
3699	G2plt.PlotStructure(G2frame,data)
3700
3701	if len(data['testRBObj']):
3702	G2plt.PlotStructure(G2frame,data)
3703
3704	RigidBodies.DestroyChildren()
3705	mainSizer = wx.BoxSizer(wx.VERTICAL)
3706	mainSizer.Add((5,5),0)
3707	if data['testRBObj']:
3708	Xsizers = []
3709	Osizers = []
3710	rbObj = data['testRBObj']['rbObj']
3711	rbName = rbObj['RBname']
3712	rbId = rbObj['RBId']
3713	Orig = rbObj['Orig'][0]
3714	Orien = rbObj['Orient'][0]
3715	rbRef = data['testRBObj']['rbRef']
3716	Torsions = rbObj['Torsions']
3717	refName = []
3718	for ref in rbRef:
3719	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3720	atNames = data['testRBObj']['atNames']
3721	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3722	0,wx.ALIGN_CENTER_VERTICAL)
3723	mainSizer.Add((5,5),0)
3724	OriSizer = wx.FlexGridSizer(1,5,5,5)
3725	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3726	for ix,x in enumerate(Orig):
3727	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3728	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3729	Xsizers.append(origX)
3730	OriSizer.Add((5,0),)
3731	if len(atomData):
3732	choice = atNames[0].keys()
3733	choice.sort()
3734	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3735	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3736	for ix,x in enumerate(Orien):
3737	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3738	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3739	Osizers.append(orien)
3740	data['testRBObj']['Sizers']['Osizers'] = Osizers
3741	mainSizer.Add(OriSizer)
3742	mainSizer.Add((5,5),0)
3743	RefSizer = wx.FlexGridSizer(1,7,5,5)
3744	if len(atomData):
3745	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3746	for i in [0,1,2]:
3747	choice = ['',]+atNames[i].keys()
3748	choice.sort()
3749	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3750	atPick = wx.ComboBox(RigidBodies,-1,value='',
3751	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3752	if i:
3753	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3754	else:
3755	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3756	Indx[atPick.GetId()] = i
3757	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3758	mainSizer.Add(RefSizer)
3759	mainSizer.Add((5,5),0)
3760	if Torsions:
3761	AtNames = data['testRBObj']['AtNames']
3762	rbAtTypes = data['testRBObj']['rbAtTypes']
3763	rbSeq = RBData['Residue'][rbId]['rbSeq']
3764	TorSizer = wx.FlexGridSizer(1,4)
3765	TorSizer.AddGrowableCol(1,1)
3766	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3767	torName = ''
3768	for item in [seq[0],seq[1],seq[3][0]]:
3769	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3770	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3771	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3772	torSlide.SetRange(0,3600)
3773	torSlide.SetValue(int(torsion[0]*10.))
3774	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3775	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3776	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3777	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3778	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3779	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3780	Indx[torSlide.GetId()] = [t,ang]
3781	Indx[ang.GetId()] = [t,torSlide]
3782	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3783	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3784	else:
3785	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3786	else:
3787	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3788	mainSizer.Add((5,5),0)
3789	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3790	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3791	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3792	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3793	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3794	topSizer.Add((5,5),0)
3795	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3796	mainSizer.Add(topSizer)
3797
3798	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3799	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3800	OkBtn.Enable(False)
3801	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3802	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3803	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3804	btnSizer.Add((20,20),1)
3805	btnSizer.Add(OkBtn)
3806	btnSizer.Add(CancelBtn)
3807	btnSizer.Add((20,20),1)
3808	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3809	RigidBodies.SetSizer(mainSizer)
3810	Size = mainSizer.Fit(RigidBodies)
3811	Size[0] += 40
3812	Size[1] = min(max(Size[1],290) + 35,560)
3813	RigidBodies.SetSize(Size)
3814	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3815	G2frame.dataFrame.setSizePosLeft(Size)
3816	Draw()
3817
3818	def OnAutoFindResRB(event):
3819	RBData = G2frame.PatternTree.GetItemPyData(
3820	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3821	rbKeys = RBData['Residue'].keys()
3822	rbKeys.remove('AtInfo')
3823	if not len(rbKeys):
3824	print '** ERROR - no residue rigid bodies are defined **'
3825	return
3826	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3827	RBIds = dict(zip(RBNames,rbKeys))
3828	general = data['General']
3829	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3830	Atoms = data['Atoms']
3831	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3832	if 'macro' not in general['Type']:
3833	print '** ERROR - this phase is not a macromolecule **'
3834	return
3835	if not len(Atoms):
3836	print '** ERROR - this phase has no atoms **'
3837	return
3838	RBObjs = []
3839	cx,ct = general['AtomPtrs'][:2]
3840	iatm = 0
3841	wx.BeginBusyCursor()
3842	try:
3843	while iatm < len(Atoms):
3844	atom = Atoms[iatm]
3845	res = atom[1].strip()
3846	numChain = ' %s %s'%(atom[0],atom[2])
3847	if res not in RBIds or atom[ct-1] == 'OXT':
3848	iatm += 1
3849	continue #skip for OXT, water molecules, etc.
3850	rbRes = RBData['Residue'][RBIds[res]]
3851	rbRef = rbRes['rbRef']
3852	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3853	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3854	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3855	rbAtoms = []
3856	rbIds = []
3857	for iratm in range(len(rbRes['atNames'])):
3858	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3859	rbIds.append(Atoms[iatm][20])
3860	iatm += 1 #puts this at beginning of next residue?
3861	Orig = rbAtoms[rbRef[0]]
3862	rbObj['RBId'] = RBIds[res]
3863	rbObj['Ids'] = rbIds
3864	rbObj['Orig'] = [Orig,False]
3865	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3866	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3867	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3868	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3869	VCC = np.cross(VAR,VAC)
3870	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3871	VAR = G2mth.prodQVQ(QuatA,VAR)
3872	VBR = G2mth.prodQVQ(QuatA,VBR)
3873	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3874	QuatC = G2mth.prodQQ(QuatB,QuatA)
3875	rbObj['Orient'] = [QuatC,' ']
3876	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3877	SXYZ = []
3878	TXYZ = []
3879	rbObj['Torsions'] = []
3880	for i,xyz in enumerate(rbRes['rbXYZ']):
3881	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3882	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3883	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3884	VBR = SXYZ[Oatm]-SXYZ[Patm]
3885	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3886	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3887	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3888	ang = 180.*D/np.pi
3889	rbObj['Torsions'].append([ang,False])
3890	for ride in Riders:
3891	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3892	rbRes['useCount'] += 1
3893	RBObjs.append(rbObj)
3894	data['RBModels']['Residue'] = RBObjs
3895	for RBObj in RBObjs:
3896	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3897	for i,id in enumerate(RBObj['Ids']):
3898	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3899	finally:
3900	wx.EndBusyCursor()
3901	wx.CallAfter(FillRigidBodyGrid,True)
3902
3903	def OnRBRemoveAll(event):
3904	data['RBModels']['Residue'] = []
3905	data['RBModels']['Vector'] = []
3906	RBData = G2frame.PatternTree.GetItemPyData(
3907	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3908	for RBType in ['Vector','Residue']:
3909	for rbId in RBData[RBType]:
3910	RBData[RBType][rbId]['useCount'] = 0
3911	FillRigidBodyGrid(True)
3912
3913	def OnGlobalResRBTherm(event):
3914	RBObjs = data['RBModels']['Residue']
3915	names = ['None','Uiso','T','TL','TLS']
3916	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue thermal motion model',names)
3917	if dlg.ShowModal() == wx.ID_OK:
3918	sel = dlg.GetSelection()
3919	parm = names[sel]
3920	for rbObj in RBObjs:
3921	rbObj['ThermalMotion'][0] = parm
3922	dlg.Destroy()
3923	FillRigidBodyGrid(True)
3924
3925	def OnGlobalResRBRef(event):
3926	RBObjs = data['RBModels']['Residue']
3927	names = ['Origin','Orient. angle','Full Orient.']
3928	nTor = 0
3929	for rbObj in RBObjs:
3930	nTor = max(nTor,len(rbObj['Torsions']))
3931	names += ['Torsion '+str(i) for i in range(nTor)]
3932	if np.any([rbObj['ThermalMotion'][0] == 'Uiso' for rbObj in RBObjs]):
3933	names += ['Uiso',]
3934	if np.any([rbObj['ThermalMotion'][0] == 'TLS' for rbObj in RBObjs]):
3935	names += ['Tii','Tij','Lii','Lij','Sij']
3936	elif np.any([rbObj['ThermalMotion'][0] == 'TL' for rbObj in RBObjs]):
3937	names += ['Tii','Tij','Lii','Lij']
3938	elif np.any([rbObj['ThermalMotion'][0] == 'T' for rbObj in RBObjs]):
3939	names += ['Tii','Tij']
3940
3941	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3942	if dlg.ShowModal() == wx.ID_OK:
3943	sel = dlg.GetSelections()
3944	parms = []
3945	for x in sel:
3946	parms.append(names[x])
3947	wx.BeginBusyCursor()
3948	try:
3949	for rbObj in RBObjs:
3950	if 'Origin' in parms:
3951	rbObj['Orig'][1] = True
3952	else:
3953	rbObj['Orig'][1] = False
3954	if 'Full Orient.' in parms:
3955	rbObj['Orient'][1] = 'AV'
3956	elif 'Orient. angle' in parms:
3957	rbObj['Orient'][1] = 'A'
3958	else:
3959	rbObj['Orient'][1] = ' '
3960	for i in range(len(rbObj['Torsions'])):
3961	if 'Torsion '+str(i) in parms:
3962	rbObj['Torsions'][i][1] = True
3963	else:
3964	rbObj['Torsions'][i][1] = False
3965	if rbObj['ThermalMotion'][0] == 'Uiso':
3966	if 'Uiso' in parms:
3967	rbObj['ThermalMotion'][2][0] = True
3968	else:
3969	rbObj['ThermalMotion'][2][0] = False
3970	elif 'T' in rbObj['ThermalMotion'][0]:
3971	if 'Tii' in parms:
3972	rbObj['ThermalMotion'][2][0:2] = [True,True,True]
3973	else:
3974	rbObj['ThermalMotion'][2][0:2] = [False,False,False]
3975	if 'Tij' in parms:
3976	rbObj['ThermalMotion'][2][3:6] = [True,True,True]
3977	else:
3978	rbObj['ThermalMotion'][2][3:6] = [False,False,False]
3979	elif 'L' in rbObj['ThermalMotion'][0]:
3980	if 'Lii' in parms:
3981	rbObj['ThermalMotion'][2][6:9] = [True,True,True]
3982	else:
3983	rbObj['ThermalMotion'][2][6:9] = [False,False,False]
3984	if 'Lij' in parms:
3985	rbObj['ThermalMotion'][2][9:12] = [True,True,True]
3986	else:
3987	rbObj['ThermalMotion'][2][9:12] = [False,False,False]
3988	elif 'S' in rbObj['ThermalMotion'][0]:
3989	if 'Sij' in parms:
3990	rbObj['ThermalMotion'][2][12:20] = [True,True,True,True,True,True,True,True]
3991	else:
3992	rbObj['ThermalMotion'][2][12:20] = [False,False,False,False,False,False,False,False]
3993	finally:
3994	wx.EndBusyCursor()
3995	FillRigidBodyGrid()
3996
3997	################################################################################
3998	##### MC/SA routines
3999	################################################################################
4000
4001	def UpdateMCSA(refresh=True):
4002	Indx = {}
4003
4004	def OnPosRef(event):
4005	Obj = event.GetEventObject()
4006	model,item,ix = Indx[Obj.GetId()]
4007	model[item][1][ix] = Obj.GetValue()
4008
4009	def OnPosVal(event):
4010	Obj = event.GetEventObject()
4011	model,item,ix = Indx[Obj.GetId()]
4012	try:
4013	model[item][0][ix] = float(Obj.GetValue())
4014	except ValueError:
4015	pass
4016	Obj.SetValue("%.4f"%(model[item][0][ix]))
4017	G2plt.PlotStructure(G2frame,data)
4018
4019	def OnPosRange(event):
4020	Obj = event.GetEventObject()
4021	model,item,ix = Indx[Obj.GetId()]
4022	Range = Obj.GetValue().split()
4023	try:
4024	rmin,rmax = [float(Range[i]) for i in range(2)]
4025	if rmin >= rmax:
4026	raise ValueError
4027	except (ValueError,IndexError):
4028	rmin,rmax = model[item][2][ix]
4029	model[item][2][ix] = [rmin,rmax]
4030	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
4031
4032	def atomSizer(model):
4033
4034	atomsizer = wx.FlexGridSizer(1,7,5,5)
4035	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4036	for ix,item in enumerate(['x','y','z']):
4037	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4038	posRef.SetValue(model['Pos'][1][ix])
4039	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4040	Indx[posRef.GetId()] = [model,'Pos',ix]
4041	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4042	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4043	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4044	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4045	Indx[posVal.GetId()] = [model,'Pos',ix]
4046	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4047	atomsizer.Add((5,5),0)
4048	for ix,item in enumerate(['x','y','z']):
4049	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4050	rmin,rmax = model['Pos'][2][ix]
4051	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4052	Indx[posRange.GetId()] = [model,'Pos',ix]
4053	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4054	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4055	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4056	return atomsizer
4057
4058	def rbSizer(model):
4059
4060	def OnOrVar(event):
4061	Obj = event.GetEventObject()
4062	model = Indx[Obj.GetId()]
4063	model['Ovar'] = Obj.GetValue()
4064
4065	def OnOriVal(event):
4066	Obj = event.GetEventObject()
4067	model,ix = Indx[Obj.GetId()]
4068	A,V = G2mth.Q2AVdeg(model['Ori'][0])
4069	if ix:
4070	Anew = A
4071	Vec = Obj.GetValue().split()
4072	try:
4073	Vnew = [float(Vec[i]) for i in range(3)]
4074	except ValueError:
4075	Vnew = V
4076	else:
4077	Vnew = V
4078	try:
4079	Anew = float(Obj.GetValue())
4080	except ValueError:
4081	Anew = A
4082	model['Ori'][0] = G2mth.AVdeg2Q(Anew,Vnew)
4083	G2plt.PlotStructure(G2frame,data)
4084	UpdateMCSA()
4085
4086	def OnMolCent(event):
4087	Obj = event.GetEventObject()
4088	model = Indx[Obj.GetId()]
4089	model['MolCent'][1] = Obj.GetValue()
4090	if model['MolCent'][1]:
4091	G2mth.SetMolCent(model,RBData)
4092	G2plt.PlotStructure(G2frame,data)
4093
4094	rbsizer = wx.BoxSizer(wx.VERTICAL)
4095	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4096	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4097	for ix,item in enumerate(['x','y','z']):
4098	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4099	posRef.SetValue(model['Pos'][1][ix])
4100	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4101	Indx[posRef.GetId()] = [model,'Pos',ix]
4102	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4103