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source: trunk/GSASIIphsGUI.py @ 936

Last change on this file since 936 was 936, checked in by vondreele, 10 years ago
more MC/SA stuff further drawing optimization
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-05-30 14:05:36 +0000 (Thu, 30 May 2013) $
5	# $Author: vondreele $
6	# $Revision: 936 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 936 2013-05-30 14:05:36Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	-------------------------
13
14	Module to create the GUI for display of phase information
15	in the data display window when a phase is selected.
16	(pages displayed in response to some phase tabs are done in other modules,
17	such as GSASIIddata.)
18
19	'''
20	import wx
21	import wx.grid as wg
22	import wx.lib.gridmovers as wgmove
23	import wx.wizard as wz
24	import matplotlib as mpl
25	import math
26	import copy
27	import time
28	import sys
29	import random as ran
30	import cPickle
31	import GSASIIpath
32	GSASIIpath.SetVersionNumber("$Revision: 936 $")
33	import GSASIIlattice as G2lat
34	import GSASIIspc as G2spc
35	import GSASIIElem as G2elem
36	import GSASIIElemGUI as G2elemGUI
37	import GSASIIddataGUI as G2ddG
38	import GSASIIplot as G2plt
39	import GSASIIgrid as G2gd
40	import GSASIIIO as G2IO
41	import GSASIIstrMain as G2stMn
42	import GSASIImath as G2mth
43	import GSASIIpwd as G2pwd
44	import numpy as np
45	import numpy.linalg as nl
46	import numpy.ma as ma
47
48	VERY_LIGHT_GREY = wx.Colour(235,235,235)
49	WHITE = wx.Colour(255,255,255)
50	BLACK = wx.Colour(0,0,0)
51	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
52	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
53	# trig functions in degrees
54	sind = lambda x: np.sin(x*np.pi/180.)
55	tand = lambda x: np.tan(x*np.pi/180.)
56	cosd = lambda x: np.cos(x*np.pi/180.)
57	asind = lambda x: 180.*np.arcsin(x)/np.pi
58	acosd = lambda x: 180.*np.arccos(x)/np.pi
59
60
61	def UpdatePhaseData(G2frame,Item,data,oldPage):
62	'''Create the data display window contents when a phase is clicked on
63	in the man (data tree) window.
64	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
65	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
66	when a tree item is selected.
67
68	:param wx.frame G2frame: the main GSAS-II frame object
69
70	:param wx.TreeItemId Item: the tree item that was selected
71
72	:param dict data: all the information on the phase in a dictionary
73
74	:param int oldPage: This sets a tab to select when moving
75	from one phase to another, in which case the same tab is selected
76	to display first. This is set only when the previous data tree
77	selection is a phase, if not the value is None. The default action
78	is to bring up the General tab.
79
80	'''
81
82	#patch
83	if 'RBModels' not in data:
84	data['RBModels'] = {}
85	if 'MCSA' not in data:
86	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[0.,3.],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
87	#end patch
88
89	global rbAtmDict
90	rbAtmDict = {}
91	if G2frame.dataDisplay:
92	G2frame.dataDisplay.Destroy()
93	PhaseName = G2frame.PatternTree.GetItemText(Item)
94	G2gd.SetDataMenuBar(G2frame)
95	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
96	G2frame.dataFrame.CreateStatusBar()
97	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
98
99	def SetupGeneral():
100	generalData = data['General']
101	atomData = data['Atoms']
102	generalData['AtomTypes'] = []
103	generalData['Isotopes'] = {}
104	# various patches
105	if 'Isotope' not in generalData:
106	generalData['Isotope'] = {}
107	if 'Data plot type' not in generalData:
108	generalData['Data plot type'] = 'Mustrain'
109	if 'POhkl' not in generalData:
110	generalData['POhkl'] = [0,0,1]
111	if 'Map' not in generalData:
112	generalData['Map'] = mapDefault
113	if 'Flip' not in generalData:
114	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
115	'k-factor':0.1,'k-Max':20.}
116	if 'doPawley' not in generalData:
117	generalData['doPawley'] = False
118	if 'Pawley dmin' not in generalData:
119	generalData['Pawley dmin'] = 1.0
120	if 'Pawley neg wt' not in generalData:
121	generalData['Pawley neg wt'] = 0.0
122	if 'MCSA controls' not in generalData:
123	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.0,0.001,0.90,1000],
124	'dmin':2.0,'Algolrithm':'Random jump','Jump coeff':[0.95,0.5],'nRuns':1} #'Random jump','Tremayne jump'
125	# end of patches
126	generalData['NoAtoms'] = {}
127	generalData['BondRadii'] = []
128	generalData['AngleRadii'] = []
129	generalData['vdWRadii'] = []
130	generalData['AtomMass'] = []
131	generalData['Color'] = []
132	generalData['Mydir'] = G2frame.dirname
133	cx,ct,cs,cia = [3,1,7,9]
134	if generalData['Type'] =='macromolecular':
135	cx,ct,cs,cia = [6,4,10,12]
136	generalData['AtomPtrs'] = [cx,ct,cs,cia]
137	for atom in atomData:
138	atom[ct] = atom[ct].lower().capitalize() #force to standard form
139	if generalData['AtomTypes'].count(atom[ct]):
140	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
141	elif atom[ct] != 'UNK':
142	Info = G2elem.GetAtomInfo(atom[ct])
143	generalData['AtomTypes'].append(atom[ct])
144	generalData['Z'] = Info['Z']
145	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
146	generalData['BondRadii'].append(Info['Drad'])
147	generalData['AngleRadii'].append(Info['Arad'])
148	generalData['vdWRadii'].append(Info['Vdrad'])
149	if atom[ct] in generalData['Isotope']:
150	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
151	else:
152	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
153	generalData['AtomMass'].append(Info['Mass'])
154	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
155	generalData['Color'].append(Info['Color'])
156	F000X = 0.
157	F000N = 0.
158	for i,elem in enumerate(generalData['AtomTypes']):
159	F000X += generalData['NoAtoms'][elem]*generalData['Z']
160	isotope = generalData['Isotope'][elem]
161	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
162	generalData['F000X'] = F000X
163	generalData['F000N'] = F000N
164
165
166	################################################################################
167	##### General phase routines
168	################################################################################
169
170	def UpdateGeneral():
171	'''Draw the controls for the General phase data subpage
172	'''
173
174	""" This is the default dictionary structure for phase data
175	(taken from GSASII.py)
176	'General':{
177	'Name':PhaseName
178	'Type':'nuclear'
179	'SGData':SGData
180	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
181	'AtomPtrs':[]
182	'Histogram list':['',]
183	'Pawley dmin':1.0,
184	'Pawley neg wt':0.0}
185	'Atoms':[]
186	'Drawing':{}
187	"""
188	# UpdateGeneral execution starts here
189	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
190	SetupGeneral()
191	generalData = data['General']
192	Map = generalData['Map']
193	Flip = generalData['Flip']
194	MCSA = generalData['MCSA controls']
195	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
196	# UpdateGeneral execution continues below
197
198	def NameSizer():
199	def OnPhaseName(event):
200	oldName = generalData['Name']
201	generalData['Name'] = NameTxt.GetValue()
202	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
203	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
204	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
205	#Hmm, need to change phase name key in Reflection Lists for each histogram
206
207	def OnPhaseType(event):
208	if not generalData['AtomTypes']: #can change only if no atoms!
209	generalData['Type'] = TypeTxt.GetValue()
210	wx.CallAfter(UpdateGeneral)
211	else:
212	TypeTxt.SetValue(generalData['Type'])
213
214	def OnSpaceGroup(event):
215	SpcGp = SGTxt.GetValue()
216	SGErr,SGData = G2spc.SpcGroup(SpcGp)
217	# try a lookup on the user-supplied name
218	if SGErr:
219	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
220	if SpGrpNorm:
221	E,SGData = G2spc.SpcGroup(SpGrpNorm)
222	if not E: SGErr = False
223	if SGErr:
224	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
225	SGTxt.SetValue(generalData['SGData']['SpGrp'])
226	msg = 'Space Group Error'
227	Style = wx.ICON_EXCLAMATION
228	else:
229	text = G2spc.SGPrint(SGData)
230	generalData['SGData'] = SGData
231	msg = 'Space Group Information'
232	Style = wx.ICON_INFORMATION
233	Text = ''
234	for line in text:
235	Text += line+'\n'
236	wx.MessageBox(Text,caption=msg,style=Style)
237	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
238	wx.CallAfter(UpdateGeneral)
239
240	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
241	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
242	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
243	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
244	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
245	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
246	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
247	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
248	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
249	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
250	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
251	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
252	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
253	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
254	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
255	return nameSizer
256
257	def CellSizer():
258
259	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
260	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
261	[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])],
262	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
263	[True,True,True,False],[0,1,2,0])],
264	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
265	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
266	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
267	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
268	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
269	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
270	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
271	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
272	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
273
274	def OnCellRef(event):
275	generalData['Cell'][0] = cellRef.GetValue()
276
277	def OnCellChange(event):
278	SGData = generalData['SGData']
279	laue = SGData['SGLaue']
280	if laue == '2/m':
281	laue += SGData['SGUniq']
282	cell = generalData['Cell']
283	Obj = event.GetEventObject()
284	ObjId = cellList.index(Obj.GetId())
285	try:
286	value = max(1.0,float(Obj.GetValue()))
287	except ValueError:
288	if ObjId < 3: #bad cell edge - reset
289	value = controls[6+ObjId]
290	else: #bad angle
291	value = 90.
292	if laue in ['m3','m3m']:
293	cell[1] = cell[2] = cell[3] = value
294	cell[4] = cell[5] = cell[6] = 90.0
295	Obj.SetValue("%.5f"%(cell[1]))
296	elif laue in ['3R','3mR']:
297	if ObjId == 0:
298	cell[1] = cell[2] = cell[3] = value
299	Obj.SetValue("%.5f"%(cell[1]))
300	else:
301	cell[4] = cell[5] = cell[6] = value
302	Obj.SetValue("%.5f"%(cell[4]))
303	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
304	cell[4] = cell[5] = 90.
305	cell[6] = 120.
306	if laue in ['4/m','4/mmm']:
307	cell[6] = 90.
308	if ObjId == 0:
309	cell[1] = cell[2] = value
310	Obj.SetValue("%.5f"%(cell[1]))
311	else:
312	cell[3] = value
313	Obj.SetValue("%.5f"%(cell[3]))
314	elif laue in ['mmm']:
315	cell[ObjId+1] = value
316	cell[4] = cell[5] = cell[6] = 90.
317	Obj.SetValue("%.5f"%(cell[ObjId+1]))
318	elif laue in ['2/m'+'a']:
319	cell[5] = cell[6] = 90.
320	if ObjId != 3:
321	cell[ObjId+1] = value
322	Obj.SetValue("%.5f"%(cell[ObjId+1]))
323	else:
324	cell[4] = value
325	Obj.SetValue("%.3f"%(cell[4]))
326	elif laue in ['2/m'+'b']:
327	cell[4] = cell[6] = 90.
328	if ObjId != 3:
329	cell[ObjId+1] = value
330	Obj.SetValue("%.5f"%(cell[ObjId+1]))
331	else:
332	cell[5] = value
333	Obj.SetValue("%.3f"%(cell[5]))
334	elif laue in ['2/m'+'c']:
335	cell[5] = cell[6] = 90.
336	if ObjId != 3:
337	cell[ObjId+1] = value
338	Obj.SetValue("%.5f"%(cell[ObjId+1]))
339	else:
340	cell[6] = value
341	Obj.SetValue("%.3f"%(cell[6]))
342	else:
343	cell[ObjId+1] = value
344	if ObjId < 3:
345	Obj.SetValue("%.5f"%(cell[1+ObjId]))
346	else:
347	Obj.SetValue("%.3f"%(cell[1+ObjId]))
348	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
349	volVal.SetValue("%.3f"%(cell[7]))
350	density,mattCoeff = G2mth.getDensity(generalData)
351	if denSizer:
352	denSizer[1].SetValue('%.3f'%(density))
353	if denSizer[2]:
354	denSizer[2].SetValue('%.3f'%(mattCoeff))
355	generalData['Cell'] = cell
356
357	cell = generalData['Cell']
358	laue = generalData['SGData']['SGLaue']
359	if laue == '2/m':
360	laue += generalData['SGData']['SGUniq']
361	for cellGUI in cellGUIlist:
362	if laue in cellGUI[0]:
363	useGUI = cellGUI
364	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
365	if PWDR:
366	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
367	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
368	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
369	cellRef.SetValue(cell[0])
370	cellList = []
371	for txt,fmt,ifEdit,Id in useGUI[2]:
372	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
373	if ifEdit: #a,b,c,etc.
374	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
375	style=wx.TE_PROCESS_ENTER)
376	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
377	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
378	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
379	cellList.append(cellVal.GetId())
380	else: #volume
381	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
382	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
383	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
384	return cellSizer
385
386	def ElemSizer():
387
388	def OnIsotope(event):
389	Obj = event.GetEventObject()
390	item = Indx[Obj.GetId()]
391	isotope = Obj.GetValue()
392	generalData['Isotope'][item] = isotope
393	indx = generalData['AtomTypes'].index(item)
394	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
395	density,mattCoeff = G2mth.getDensity(generalData)
396	denSizer[1].SetValue('%.3f'%(density))
397	if denSizer[2]:
398	denSizer[2].SetValue('%.3f'%(mattCoeff))
399
400	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
401	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
402	for elem in generalData['AtomTypes']:
403	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
404	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
405	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
406	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
407	for elem in generalData['AtomTypes']:
408	choices = generalData['Isotopes'][elem].keys()
409	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
410	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
411	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
412	Indx[isoSel.GetId()] = elem
413	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
414	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
415	for elem in generalData['AtomTypes']:
416	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
417	style=wx.TE_READONLY)
418	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
419	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
420	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
421	for wt in generalData['AtomMass']:
422	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
423	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
424	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
425	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
426	for rad in generalData['BondRadii']:
427	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
428	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
429	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
430	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
431	for rad in generalData['AngleRadii']:
432	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
433	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
434	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
435	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
436	for rad in generalData['vdWRadii']:
437	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
438	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
439	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
440	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
441	for R,G,B in generalData['Color']:
442	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
443	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
444	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
445	return elemSizer
446
447	def DenSizer():
448
449	mass = G2mth.getMass(generalData)
450	density,mattCoeff = G2mth.getDensity(generalData)
451	denSizer = wx.BoxSizer(wx.HORIZONTAL)
452	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
453	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
454	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
455	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
456	mattTxt = None
457	if generalData['Type'] == 'macromolecular' and mass > 0.0:
458	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
459	0,wx.ALIGN_CENTER_VERTICAL)
460	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
461	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
462	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
463	return denSizer,denTxt,mattTxt
464
465	def PawleySizer():
466
467	def OnPawleyRef(event):
468	generalData['doPawley'] = pawlRef.GetValue()
469
470	def OnPawleyVal(event):
471	try:
472	dmin = float(pawlVal.GetValue())
473	if 0.25 <= dmin <= 20.:
474	generalData['Pawley dmin'] = dmin
475	except ValueError:
476	pass
477	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
478
479	def OnPawleyNegWt(event):
480	try:
481	wt = float(pawlNegWt.GetValue())
482	if 0. <= wt <= 1.:
483	generalData['Pawley neg wt'] = wt
484	except ValueError:
485	pass
486	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
487
488	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
489	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
490	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
491	pawlRef.SetValue(generalData['doPawley'])
492	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
493	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
494	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
495	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
496	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
497	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
498	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
499	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
500	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
501	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
502	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
503	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
504	return pawleySizer
505
506	def MapSizer():
507
508	def OnMapType(event):
509	Map['MapType'] = mapType.GetValue()
510
511	def OnRefList(event):
512	Map['RefList'] = refList.GetValue()
513
514	def OnResVal(event):
515	try:
516	res = float(mapRes.GetValue())
517	if 0.25 <= res <= 20.:
518	Map['Resolution'] = res
519	except ValueError:
520	pass
521	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
522
523	def OnCutOff(event):
524	try:
525	res = float(cutOff.GetValue())
526	if 10.0 <= res <= 100.:
527	Map['cutOff'] = res
528	except ValueError:
529	pass
530	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
531
532	#patch
533	if 'cutOff' not in Map:
534	Map['cutOff'] = 100.0
535	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
536	refList = data['Histograms'].keys()
537	if not generalData['AtomTypes']:
538	mapTypes = ['Patterson',]
539	Map['MapType'] = 'Patterson'
540	mapSizer = wx.BoxSizer(wx.VERTICAL)
541	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
542	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
543	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
544	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
545	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
546	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
547	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
548	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
549	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
550	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
551	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
552	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
553	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
554	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
555	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
556	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
557	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
558	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
559	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
560	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
561	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
562	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
563	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
564	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
565	return mapSizer
566
567	def FlipSizer():
568	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
569
570	def OnRefList(event):
571	Flip['RefList'] = refList.GetValue()
572
573	def OnNormElem(event):
574	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
575	if PE.ShowModal() == wx.ID_OK:
576	Flip['Norm element'] = PE.Elem.strip()
577	normElem.SetLabel(Flip['Norm element'])
578	PE.Destroy()
579
580	def OnResVal(event):
581	try:
582	res = float(flipRes.GetValue())
583	if 0.25 <= res <= 20.:
584	Flip['Resolution'] = res
585	except ValueError:
586	pass
587	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
588
589	def OnkFactor(event):
590	try:
591	res = float(kFactor.GetValue())
592	if 0.1 <= res <= 1.2:
593	Flip['k-factor'] = res
594	except ValueError:
595	pass
596	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
597
598	def OnkMax(event):
599	try:
600	res = float(kMax.GetValue())
601	if res >= 10.:
602	Flip['k-Max'] = res
603	except ValueError:
604	pass
605	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
606
607	refList = data['Histograms'].keys()
608	flipSizer = wx.BoxSizer(wx.VERTICAL)
609	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
610	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
611	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
612	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
613	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
614	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
615	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
616	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
617	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
618	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
619	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
620	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
621	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
622	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
623	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
624	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
625	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
626	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
627	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
628	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
629	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
630	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
631	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
632	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
633	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
634	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
635	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
636	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
637	return flipSizer
638
639	def MCSASizer():
640	Ind = {}
641
642	def OnRefList(event):
643	MCSA['Data source'] = refList.GetValue()
644
645	def OnDmin(event):
646	try:
647	val = float(dmin.GetValue())
648	if 1.0 <= val < 5.0:
649	MCSA['dmin'] = val
650	except ValueError:
651	pass
652	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
653
654	def OnNoRuns(event):
655	MCSA['nRuns'] = int(noRuns.GetValue())
656
657	def OnAlist(event):
658	MCSA['Algolrithm'] = Alist.GetValue()
659	if 'Tremayne' in MCSA['Algolrithm']:
660	wx.CallAfter(UpdateGeneral)
661
662	def OnAjump(event):
663	Obj = event.GetEventObject()
664	ind = Indx[Obj.GetId()]
665	try:
666	val = float(Obj.GetValue())
667	if .0 <= val <= 1.0:
668	MCSA['Jump coeff'][ind] = val
669	except ValueError:
670	pass
671	Obj.SetValue("%.3f"%(MCSA['Jump coeff'][ind])) #reset in case of error
672
673	def OnAnneal(event):
674	Obj = event.GetEventObject()
675	ind,fmt = Indx[Obj.GetId()]
676	if ind < 3:
677	try:
678	val = float(Obj.GetValue())
679	if .0 <= val:
680	MCSA['Annealing'][ind] = val
681	except ValueError:
682	pass
683	else:
684	try:
685	val = int(Obj.GetValue())
686	if 1 <= val:
687	MCSA['Annealing'][3] = val
688	except ValueError:
689	pass
690
691	Obj.SetValue(fmt%(MCSA['Annealing'][ind])) #reset in case of error
692
693	refList = []
694	if len(data['Pawley ref']):
695	refList = ['Pawley reflections']
696	for item in data['Histograms'].keys():
697	if 'HKLF' in item or 'PWDR' in item:
698	refList.append(item)
699	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
700	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
701	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
702	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
703	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
704	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
705	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
706	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
707	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
708	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
709	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
710	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
711	mcsaSizer.Add(lineSizer)
712	mcsaSizer.Add((5,5),)
713	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
714	Rchoice = ['1','2','3','5','10','15','20']
715	line2Sizer.Add(wx.StaticText(General,label=' No. MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
716	noRuns = wx.ComboBox(General,-1,value=str(MCSA.get('nRuns',1)),choices=Rchoice,
717	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
718	noRuns.Bind(wx.EVT_COMBOBOX,OnNoRuns)
719	line2Sizer.Add(noRuns,0,wx.ALIGN_CENTER_VERTICAL)
720	Achoice = ['Random jump','Tremayne jump']
721	line2Sizer.Add(wx.StaticText(General,label=' MC/SA algorithm: '),0,wx.ALIGN_CENTER_VERTICAL)
722	Alist = wx.ComboBox(General,-1,value=MCSA['Algolrithm'],choices=Achoice,
723	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
724	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
725	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
726	if 'Tremayne' in MCSA['Algolrithm']:
727	for i,name in enumerate([' A-jump: ',' B-jump: ']):
728	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
729	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['Jump coeff'][i]),style=wx.TE_PROCESS_ENTER)
730	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
731	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
732	Indx[Ajump.GetId()] = i
733	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
734	mcsaSizer.Add(line2Sizer)
735	mcsaSizer.Add((5,5),)
736	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
737	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
738	names = [' Start temp: ',' Final temp: ',' Slope: ',' No. trials: ']
739	fmts = ['%.1f','%.5f','%.2f','%d']
740	for i,[name,fmt] in enumerate(zip(names,fmts)):
741	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
742	anneal = wx.TextCtrl(General,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
743	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
744	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
745	Indx[anneal.GetId()] = [i,fmt]
746	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
747	mcsaSizer.Add(line3Sizer)
748	return mcsaSizer
749
750	# UpdateGeneral execution continues here
751	if General.GetSizer():
752	General.GetSizer().Clear(True)
753	mainSizer = wx.BoxSizer(wx.VERTICAL)
754	mainSizer.Add((5,5),0)
755	mainSizer.Add(NameSizer(),0)
756	mainSizer.Add((5,5),0)
757	mainSizer.Add(CellSizer(),0)
758	mainSizer.Add((5,5),0)
759
760	Indx = {}
761	denSizer = None
762	if len(generalData['AtomTypes']):
763	denSizer = DenSizer()
764	mainSizer.Add(denSizer[0])
765	mainSizer.Add((5,5),0)
766	mainSizer.Add(ElemSizer())
767	G2gd.HorizontalLine(mainSizer,General)
768
769	mainSizer.Add(PawleySizer())
770	G2gd.HorizontalLine(mainSizer,General)
771
772	mainSizer.Add(MapSizer())
773	G2gd.HorizontalLine(mainSizer,General)
774
775	mainSizer.Add(FlipSizer())
776	G2gd.HorizontalLine(mainSizer,General)
777
778	mainSizer.Add(MCSASizer())
779
780	General.SetSizer(mainSizer)
781	General.SetScrollbars(1,1,1,1)
782
783	if G2frame.dataFrame.PhaseUserSize is None:
784	Size = mainSizer.GetMinSize()
785	Size[0] += 40
786	Size[1] = max(Size[1],290) + 35
787	General.SetSize(Size)
788	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
789	Size[1] = min(Size[1],500) # don't let initial size get larger than 500 points
790	G2frame.dataFrame.setSizePosLeft(Size)
791	else:
792	Size = G2frame.dataFrame.PhaseUserSize
793	General.SetSize(G2frame.dataFrame.GetClientSize())
794	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
795	General.SetVirtualSize(Size)
796	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
797	G2frame.dataFrame.Update()
798	G2frame.dataFrame.SetStatusText('')
799
800	################################################################################
801	##### Atom routines
802	################################################################################
803
804	def FillAtomsGrid(Atoms):
805	'''Display the contents of the Atoms tab
806	'''
807	def RefreshAtomGrid(event):
808
809	r,c = event.GetRow(),event.GetCol()
810	if r < 0 and c < 0:
811	for row in range(Atoms.GetNumberRows()):
812	Atoms.SelectRow(row,True)
813	if r < 0: #double click on col label! Change all atoms!
814	sel = -1
815	noSkip = True
816	if Atoms.GetColLabelValue(c) == 'refine':
817	Type = generalData['Type']
818	if Type in ['nuclear','macromolecular']:
819	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
820	elif Type in ['magnetic',]:
821	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
822	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
823	if dlg.ShowModal() == wx.ID_OK:
824	sel = dlg.GetSelections()
825	parms = ''
826	for x in sel:
827	parms += choice[x][0]
828	dlg.Destroy()
829	elif Atoms.GetColLabelValue(c) == 'I/A':
830	choice = ['Isotropic','Anisotropic']
831	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
832	if dlg.ShowModal() == wx.ID_OK:
833	sel = dlg.GetSelection()
834	parms = choice[sel][0]
835	dlg.Destroy()
836	elif Atoms.GetColLabelValue(c) == 'Type':
837	choice = generalData['AtomTypes']
838	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
839	if dlg.ShowModal() == wx.ID_OK:
840	sel = dlg.GetSelection()
841	parms = choice[sel]
842	noSkip = False
843	Atoms.ClearSelection()
844	for row in range(Atoms.GetNumberRows()):
845	if parms == atomData[row][c]:
846	Atoms.SelectRow(row,True)
847	dlg.Destroy()
848	SetupGeneral()
849	elif Atoms.GetColLabelValue(c) == 'residue':
850	choice = []
851	for r in range(Atoms.GetNumberRows()):
852	if str(atomData[r][c]) not in choice:
853	choice.append(str(atomData[r][c]))
854	choice.sort()
855	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
856	if dlg.ShowModal() == wx.ID_OK:
857	sel = dlg.GetSelection()
858	parms = choice[sel]
859	noSkip = False
860	Atoms.ClearSelection()
861	for row in range(Atoms.GetNumberRows()):
862	if parms == atomData[row][c]:
863	Atoms.SelectRow(row,True)
864	dlg.Destroy()
865	elif Atoms.GetColLabelValue(c) == 'res no':
866	choice = []
867	for r in range(Atoms.GetNumberRows()):
868	if str(atomData[r][c]) not in choice:
869	choice.append(str(atomData[r][c]))
870	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
871	if dlg.ShowModal() == wx.ID_OK:
872	sel = dlg.GetSelection()
873	parms = choice[sel]
874	noSkip = False
875	Atoms.ClearSelection()
876	for row in range(Atoms.GetNumberRows()):
877	if int(parms) == atomData[row][c]:
878	Atoms.SelectRow(row,True)
879	dlg.Destroy()
880	elif Atoms.GetColLabelValue(c) == 'chain':
881	choice = []
882	for r in range(Atoms.GetNumberRows()):
883	if atomData[r][c] not in choice:
884	choice.append(atomData[r][c])
885	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
886	if dlg.ShowModal() == wx.ID_OK:
887	sel = dlg.GetSelection()
888	parms = choice[sel]
889	noSkip = False
890	Atoms.ClearSelection()
891	for row in range(Atoms.GetNumberRows()):
892	if parms == atomData[row][c]:
893	Atoms.SelectRow(row,True)
894	dlg.Destroy()
895	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
896	pass #& then change all 'I' atoms
897	if sel >= 0 and noSkip:
898	ui = colLabels.index('U11')
899	us = colLabels.index('Uiso')
900	ss = colLabels.index('site sym')
901	for r in range(Atoms.GetNumberRows()):
902	ID = atomData[r][-1]
903	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
904	if parms == 'A': #'I' --> 'A'
905	Uiso = float(Atoms.GetCellValue(r,us))
906	sytsym = atomData[r][ss]
907	CSI = G2spc.GetCSuinel(sytsym)
908	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
909	atomData[r][us] = 0.0
910	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
911	for i in range(6):
912	ci = ui+i
913	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
914	if CSI[2][i]:
915	Atoms.SetCellStyle(r,ci,WHITE,False)
916	else: #'A' --> 'I'
917	Uij = atomData[r][ui:ui+6]
918	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
919	atomData[r][us] = Uiso
920	Atoms.SetCellStyle(r,us,WHITE,False)
921	for i in range(6):
922	ci = ui+i
923	atomData[r][ci] = 0.0
924	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
925	if not Atoms.IsReadOnly(r,c):
926	if Atoms.GetColLabelValue(c) == 'refine':
927	rbExcl = rbAtmDict.get(atomData[r][-1],'')
928	if rbExcl:
929	for excl in rbExcl:
930	atomData[r][c] = parms.replace(excl,'')
931	else:
932	atomData[r][c] = parms
933	else:
934	atomData[r][c] = parms
935	if 'Atoms' in data['Drawing']:
936	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
937	wx.CallAfter(Paint)
938
939	def ChangeAtomCell(event):
940
941	def chkUij(Uij,CSI): #needs to do something!!!
942	return Uij
943
944	r,c = event.GetRow(),event.GetCol()
945	if r >= 0 and c >= 0:
946	ID = atomData[r][-1]
947	if Atoms.GetColLabelValue(c) in ['x','y','z']:
948	ci = colLabels.index('x')
949	XYZ = atomData[r][ci:ci+3]
950	if None in XYZ:
951	XYZ = [0,0,0]
952	SScol = colLabels.index('site sym')
953	Mulcol = colLabels.index('mult')
954	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
955	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
956	atomData[r][SScol] = Sytsym
957	atomData[r][Mulcol] = Mult
958	if atomData[r][colLabels.index('I/A')] == 'A':
959	ui = colLabels.index('U11')
960	CSI = G2spc.GetCSuinel(Sytsym)
961	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
962	for i in range(6):
963	ci = i+ui
964	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
965	if CSI[2][i]:
966	Atoms.SetCellStyle(r,ci,WHITE,False)
967	SetupGeneral()
968	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
969	if atomData[r][c] == 'I':
970	Uij = atomData[r][c+2:c+8]
971	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
972	Atoms.SetCellStyle(r,c+1,WHITE,False)
973	Atoms.SetCellTextColour(r,c+1,BLACK)
974	for i in range(6):
975	ci = i+colLabels.index('U11')
976	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
977	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
978	atomData[r][ci] = 0.0
979	else:
980	value = atomData[r][c+1]
981	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
982	atomData[r][c+1] = 0.0
983	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
984	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
985	for i in range(6):
986	ci = i+colLabels.index('U11')
987	atomData[r][ci] = value*CSI[3][i]
988	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
989	Atoms.SetCellTextColour(r,ci,BLACK)
990	if CSI[2][i]:
991	Atoms.SetCellStyle(r,ci,WHITE,False)
992	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
993	value = atomData[r][c]
994	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
995	iUij = CSI[0][c-colLabels.index('U11')]
996	for i in range(6):
997	if iUij == CSI[0][i]:
998	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
999	elif Atoms.GetColLabelValue(c) == 'refine':
1000	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1001	if 'Atoms' in data['Drawing']:
1002	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1003	wx.CallAfter(Paint)
1004
1005	def AtomTypeSelect(event):
1006	r,c = event.GetRow(),event.GetCol()
1007	if Atoms.GetColLabelValue(c) == 'Type':
1008	PE = G2elemGUI.PickElement(G2frame)
1009	if PE.ShowModal() == wx.ID_OK:
1010	if PE.Elem != 'None':
1011	atomData[r][c] = PE.Elem.strip()
1012	name = atomData[r][c]
1013	if len(name) in [2,4]:
1014	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1015	else:
1016	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1017	PE.Destroy()
1018	SetupGeneral()
1019	wx.CallAfter(Paint)
1020	value = Atoms.GetCellValue(r,c)
1021	atomData[r][c] = value
1022	ID = atomData[r][-1]
1023	if 'Atoms' in data['Drawing']:
1024	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1025	SetupGeneral()
1026	else:
1027	event.Skip()
1028
1029	def RowSelect(event):
1030	r,c = event.GetRow(),event.GetCol()
1031	if not event.AltDown():
1032	Atoms.frm = -1
1033	G2frame.dataFrame.SetStatusText('')
1034	if r < 0 and c < 0:
1035	if Atoms.IsSelection():
1036	Atoms.ClearSelection()
1037	elif c < 0: #only row clicks
1038	if event.ControlDown():
1039	if r in Atoms.GetSelectedRows():
1040	Atoms.DeselectRow(r)
1041	else:
1042	Atoms.SelectRow(r,True)
1043	elif event.ShiftDown():
1044	indxs = Atoms.GetSelectedRows()
1045	Atoms.ClearSelection()
1046	ibeg = 0
1047	if indxs:
1048	ibeg = indxs[-1]
1049	for row in range(ibeg,r+1):
1050	Atoms.SelectRow(row,True)
1051	elif event.AltDown():
1052	if atomData[r][-1] in rbAtmDict:
1053	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1054	Atoms.frm = -1
1055	Atoms.ClearSelection()
1056	else:
1057	if Atoms.frm < 0: #pick atom to be moved
1058	Atoms.frm = r
1059	Atoms.SelectRow(r,True)
1060	n = colLabels.index('Name')
1061	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1062	else: #move it
1063	item = atomData.pop(Atoms.frm)
1064	atomData.insert(r,item)
1065	Atoms.frm = -1
1066	G2frame.dataFrame.SetStatusText('')
1067	wx.CallAfter(Paint)
1068	else:
1069	Atoms.ClearSelection()
1070	Atoms.SelectRow(r,True)
1071
1072	def ChangeSelection(event):
1073	r,c = event.GetRow(),event.GetCol()
1074	if r < 0 and c < 0:
1075	Atoms.ClearSelection()
1076	if c < 0:
1077	if r in Atoms.GetSelectedRows():
1078	Atoms.DeselectRow(r)
1079	else:
1080	Atoms.SelectRow(r,True)
1081	if r < 0:
1082	if c in Atoms.GetSelectedCols():
1083	Atoms.DeselectCol(c)
1084	else:
1085	Atoms.SelectCol(c,True)
1086
1087	def Paint():
1088
1089	table = []
1090	rowLabels = []
1091	for i,atom in enumerate(atomData):
1092	table.append(atom)
1093	rowLabels.append(str(i))
1094	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1095	Atoms.SetTable(atomTable, True)
1096	Atoms.frm = -1
1097	colType = colLabels.index('Type')
1098	colR = colLabels.index('refine')
1099	colSS = colLabels.index('site sym')
1100	colX = colLabels.index('x')
1101	colIA = colLabels.index('I/A')
1102	colU11 = colLabels.index('U11')
1103	colUiso = colLabels.index('Uiso')
1104	attr = wx.grid.GridCellAttr()
1105	attr.IncRef() #fix from Jim Hester
1106	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1107	for c in range(colX,colX+3):
1108	Atoms.SetColAttr(c, attr)
1109	for i in range(colU11-1,colU11+6):
1110	Atoms.SetColSize(i,50)
1111	for row in range(Atoms.GetNumberRows()):
1112	atId = atomData[row][-1]
1113	rbExcl = rbAtmDict.get(atId,'')
1114	Atoms.SetReadOnly(row,colSS,True) #site sym
1115	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1116	if Atoms.GetCellValue(row,colIA) == 'A':
1117	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1118	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1119	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1120	for i in range(6):
1121	ci = colU11+i
1122	Atoms.SetCellTextColour(row,ci,BLACK)
1123	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1124	if CSI[2][i] and 'U' not in rbExcl:
1125	Atoms.SetCellStyle(row,ci,WHITE,False)
1126	else:
1127	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1128	Atoms.SetCellTextColour(row,colUiso,BLACK)
1129	if 'U' in rbExcl:
1130	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1131	for i in range(6):
1132	ci = colU11+i
1133	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1134	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1135	if 'X' in rbExcl:
1136	for c in range(0,colX+3):
1137	if c != colR:
1138	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1139	Atoms.AutoSizeColumns(False)
1140
1141	# FillAtomsGrid executable code starts here
1142	generalData = data['General']
1143	atomData = data['Atoms']
1144	DData = data['Drawing']
1145	resRBData = data['RBModels'].get('Residue',[])
1146	vecRBData = data['RBModels'].get('Vector',[])
1147	rbAtmDict = {}
1148	for rbObj in resRBData+vecRBData:
1149	exclList = ['X' for i in range(len(rbObj['Ids']))]
1150	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1151	if rbObj['ThermalMotion'][0] != 'None':
1152	for id in rbObj['Ids']:
1153	rbAtmDict[id] += 'U'
1154	# exclList will be 'x' or 'xu' if TLS used in RB
1155	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1156	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1157	if atomData:
1158	for item in Items:
1159	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1160	else:
1161	for item in Items:
1162	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1163	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1164	if 'showABC' in data['Drawing']:
1165	for item in Items:
1166	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1167	else:
1168	for item in Items:
1169	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1170
1171	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1172	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1173	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1174	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1175	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1176	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1177	if generalData['Type'] == 'magnetic':
1178	colLabels += ['Mx','My','Mz']
1179	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1180	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1181	elif generalData['Type'] == 'macromolecular':
1182	colLabels = ['res no','residue','chain'] + colLabels
1183	Types = [wg.GRID_VALUE_STRING,
1184	wg.GRID_VALUE_CHOICE+AAchoice,
1185	wg.GRID_VALUE_STRING] + Types
1186	elif generalData['Type'] == 'modulated':
1187	Types += []
1188	colLabels += []
1189	SGData = data['General']['SGData']
1190	G2frame.dataFrame.SetStatusText('')
1191	if SGData['SGPolax']:
1192	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1193	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1194	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1195	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1196	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1197	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1198	Atoms.SetMargins(0,0)
1199	if G2frame.dataFrame.PhaseUserSize is None:
1200	G2frame.dataFrame.setSizePosLeft([700,300])
1201	else:
1202	G2frame.dataFrame.Update()
1203	Paint()
1204
1205	def OnAtomAdd(event):
1206	AtomAdd(0,0,0)
1207	FillAtomsGrid(Atoms)
1208	event.StopPropagation()
1209	G2plt.PlotStructure(G2frame,data)
1210
1211	def OnAtomViewAdd(event):
1212	try:
1213	drawData = data['Drawing']
1214	x,y,z = drawData['viewPoint'][0]
1215	AtomAdd(x,y,z)
1216	except:
1217	AtomAdd(0,0,0)
1218	FillAtomsGrid(Atoms)
1219	event.StopPropagation()
1220	G2plt.PlotStructure(G2frame,data)
1221
1222	def AtomAdd(x,y,z,El='H',Name='UNK'):
1223	atomData = data['Atoms']
1224	generalData = data['General']
1225	Ncol = Atoms.GetNumberCols()
1226	atId = ran.randint(0,sys.maxint)
1227	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1228	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1229	if generalData['Type'] == 'macromolecular':
1230	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1231	elif generalData['Type'] == 'nuclear':
1232	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1233	elif generalData['Type'] == 'magnetic':
1234	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1235	SetupGeneral()
1236	if 'Atoms' in data['Drawing']:
1237	DrawAtomAdd(data['Drawing'],atomData[-1])
1238
1239	def OnAtomInsert(event):
1240	AtomInsert(0,0,0)
1241	FillAtomsGrid(Atoms)
1242	event.StopPropagation()
1243	G2plt.PlotStructure(G2frame,data)
1244
1245	def OnAtomViewInsert(event):
1246	if 'Drawing' in data:
1247	drawData = data['Drawing']
1248	x,y,z = drawData['viewPoint'][0]
1249	AtomAdd(x,y,z)
1250	FillAtomsGrid(Atoms)
1251	event.StopPropagation()
1252
1253	def OnAtomMove(event):
1254	drawData = data['Drawing']
1255	atomData = data['Atoms']
1256	x,y,z = drawData['viewPoint'][0]
1257	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1258	cx = colLabels.index('x')
1259	indx = Atoms.GetSelectedRows()
1260	if len(indx) != 1:
1261	print '** ERROR - only one atom can be moved **'
1262	elif atomData[indx[0]][-1] in rbAtmDict:
1263	print '** ERROR - Atoms in rigid bodies can not be moved **'
1264	else:
1265	atomData[indx[0]][cx:cx+3] = [x,y,z]
1266	SetupGeneral()
1267	FillAtomsGrid(Atoms)
1268	ID = atomData[indx[0]][-1]
1269	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1270	G2plt.PlotStructure(G2frame,data)
1271	event.StopPropagation()
1272
1273	def DrawAtomsReplaceByID(drawingData,atom,ID):
1274	IDs = [ID,]
1275	atomData = drawingData['Atoms']
1276	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1277	for ind in indx:
1278	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1279
1280	def MakeDrawAtom(atom,oldatom=None):
1281	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1282	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1283	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1284	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1285	generalData = data['General']
1286	SGData = generalData['SGData']
1287	if generalData['Type'] == 'nuclear':
1288	if oldatom:
1289	opr = oldatom[5]
1290	if atom[9] == 'A':
1291	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1292	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1293	else:
1294	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1295	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1296	else:
1297	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1298	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1299	ct,cs = [1,8] #type & color
1300	elif generalData['Type'] == 'macromolecular':
1301	try:
1302	oneLetter = AA3letter.index(atom[1])
1303	except ValueError:
1304	oneLetter = -1
1305	atomInfo = [[atom[1].strip()+atom[0],]+
1306	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1307	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1308	ct,cs = [4,11] #type & color
1309	elif generalData['Type'] == 'magnetic':
1310	if oldatom:
1311	atomInfo = [atom[:2]+oldatom[3:]][0]
1312	else:
1313	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1314	ct,cs = [1,8] #type & color
1315	# elif generalData['Type'] == 'modulated':
1316	# ????? for future
1317	atNum = generalData['AtomTypes'].index(atom[ct])
1318	atomInfo[cs] = list(generalData['Color'][atNum])
1319	return atomInfo
1320
1321	def AtomInsert(x,y,z):
1322	indx = Atoms.GetSelectedRows()
1323	if indx:
1324	indx = indx[0]
1325	atomData = data['Atoms']
1326	generalData = data['General']
1327	Ncol = Atoms.GetNumberCols()
1328	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1329	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1330	atId = ran.randint(0,sys.maxint)
1331	if generalData['Type'] == 'macromolecular':
1332	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1333	elif generalData['Type'] == 'nuclear':
1334	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1335	elif generalData['Type'] == 'magnetic':
1336	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])
1337	SetupGeneral()
1338
1339	def AtomDelete(event):
1340	indx = Atoms.GetSelectedRows()
1341	IDs = []
1342	if indx:
1343	atomData = data['Atoms']
1344	indx.reverse()
1345	for ind in indx:
1346	atom = atomData[ind]
1347	if atom[-1] in rbAtmDict:
1348	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1349	else:
1350	IDs.append(atom[-1])
1351	del atomData[ind]
1352	if 'Atoms' in data['Drawing']:
1353	DrawAtomsDeleteByIDs(IDs)
1354	wx.CallAfter(FillAtomsGrid,Atoms)
1355	G2plt.PlotStructure(G2frame,data)
1356	SetupGeneral()
1357	event.StopPropagation()
1358
1359	def AtomRefine(event):
1360	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1361	c = colLabels.index('refine')
1362	indx = Atoms.GetSelectedRows()
1363	if indx:
1364	atomData = data['Atoms']
1365	generalData = data['General']
1366	Type = generalData['Type']
1367	if Type in ['nuclear','macromolecular']:
1368	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1369	elif Type == 'magnetic':
1370	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1371	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1372	if dlg.ShowModal() == wx.ID_OK:
1373	sel = dlg.GetSelections()
1374	parms = ''
1375	for x in sel:
1376	parms += choice[x][0]
1377	for r in indx:
1378	if not Atoms.IsReadOnly(r,c):
1379	atomData[r][c] = parms
1380	Atoms.ForceRefresh()
1381	dlg.Destroy()
1382
1383	def AtomModify(event):
1384	indx = Atoms.GetSelectedRows()
1385	if indx:
1386	atomData = data['Atoms']
1387	generalData = data['General']
1388	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1389	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1390	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1391	parm = ''
1392	if dlg.ShowModal() == wx.ID_OK:
1393	sel = dlg.GetSelection()
1394	parm = choices[sel]
1395	cid = colLabels.index(parm)
1396	dlg.Destroy()
1397	if parm in ['Type']:
1398	dlg = G2elemGUI.PickElement(G2frame)
1399	if dlg.ShowModal() == wx.ID_OK:
1400	if dlg.Elem not in ['None']:
1401	El = dlg.Elem.strip()
1402	for r in indx:
1403	if not Atoms.IsReadOnly(r,cid):
1404	atomData[r][cid] = El
1405	if len(El) in [2,4]:
1406	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1407	else:
1408	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1409	SetupGeneral()
1410	if 'Atoms' in data['Drawing']:
1411	for r in indx:
1412	ID = atomData[r][-1]
1413	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1414	FillAtomsGrid(Atoms)
1415	dlg.Destroy()
1416	elif parm in ['Name',]:
1417	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1418	wx.YES_NO \| wx.ICON_QUESTION)
1419	try:
1420	result = dlg.ShowModal()
1421	if result == wx.ID_YES:
1422	for r in indx:
1423	if not Atoms.IsReadOnly(r,cid+1):
1424	El = atomData[r][cid+1]
1425	if len(El) in [2,4]:
1426	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1427	else:
1428	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1429	FillAtomsGrid(Atoms)
1430	finally:
1431	dlg.Destroy()
1432
1433	elif parm in ['I/A']:
1434	choices = ['Isotropic','Anisotropic']
1435	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1436	if dlg.ShowModal() == wx.ID_OK:
1437	sel = dlg.GetSelection()
1438	parm = choices[sel][0]
1439	for r in indx:
1440	if not Atoms.IsReadOnly(r,cid):
1441	atomData[r][cid] = parm
1442	FillAtomsGrid(Atoms)
1443	dlg.Destroy()
1444	elif parm in ['frac','Uiso']:
1445	limits = [0.,1.]
1446	val = 1.0
1447	if parm in ['Uiso']:
1448	limits = [0.,0.25]
1449	val = 0.01
1450	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1451	if dlg.ShowModal() == wx.ID_OK:
1452	parm = dlg.GetValue()
1453	for r in indx:
1454	if not Atoms.IsReadOnly(r,cid):
1455	atomData[r][cid] = parm
1456	SetupGeneral()
1457	FillAtomsGrid(Atoms)
1458	dlg.Destroy()
1459	elif parm in ['x','y','z']:
1460	limits = [-1.,1.]
1461	val = 0.
1462	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1463	if dlg.ShowModal() == wx.ID_OK:
1464	parm = dlg.GetValue()
1465	for r in indx:
1466	if not Atoms.IsReadOnly(r,cid):
1467	atomData[r][cid] += parm
1468	SetupGeneral()
1469	FillAtomsGrid(Atoms)
1470	dlg.Destroy()
1471
1472	def AtomTransform(event):
1473	indx = Atoms.GetSelectedRows()
1474	if indx:
1475	generalData = data['General']
1476	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1477	cx = colLabels.index('x')
1478	cuia = colLabels.index('I/A')
1479	cuij = colLabels.index('U11')
1480	css = colLabels.index('site sym')
1481	atomData = data['Atoms']
1482	generalData = data['General']
1483	SGData = generalData['SGData']
1484	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1485	New = False
1486	try:
1487	if dlg.ShowModal() == wx.ID_OK:
1488	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1489	Cell = np.array(Cell)
1490	cent = SGData['SGCen'][Cent]
1491	M,T = SGData['SGOps'][Opr]
1492	for ind in indx:
1493	XYZ = np.array(atomData[ind][cx:cx+3])
1494	XYZ = np.inner(M,XYZ)+T
1495	if Inv:
1496	XYZ = -XYZ
1497	XYZ = XYZ+cent+Cell
1498	if Force:
1499	XYZ = G2spc.MoveToUnitCell(XYZ)
1500	if New:
1501	atom = copy.copy(atomData[ind])
1502	else:
1503	atom = atomData[ind]
1504	atom[cx:cx+3] = XYZ
1505	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1506	if atom[cuia] == 'A':
1507	Uij = atom[cuij:cuij+6]
1508	U = G2spc.Uij2U(Uij)
1509	U = np.inner(np.inner(M,U),M)
1510	Uij = G2spc.U2Uij(U)
1511	atom[cuij:cuij+6] = Uij
1512	if New:
1513	atomData.append(atom)
1514	finally:
1515	dlg.Destroy()
1516	Atoms.ClearSelection()
1517	if New:
1518	FillAtomsGrid(Atoms)
1519	else:
1520	Atoms.ForceRefresh()
1521
1522	def OnDistAngle(event):
1523	indx = Atoms.GetSelectedRows()
1524	Oxyz = []
1525	xyz = []
1526	DisAglData = {}
1527	DisAglCtls = {}
1528	if indx:
1529	generalData = data['General']
1530	DisAglData['OrigIndx'] = indx
1531	if 'DisAglCtls' in generalData:
1532	DisAglCtls = generalData['DisAglCtls']
1533	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1534	if dlg.ShowModal() == wx.ID_OK:
1535	DisAglCtls = dlg.GetData()
1536	dlg.Destroy()
1537	generalData['DisAglCtls'] = DisAglCtls
1538	atomData = data['Atoms']
1539	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1540	cx = colLabels.index('x')
1541	cn = colLabels.index('Name')
1542	for i,atom in enumerate(atomData):
1543	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1544	if i in indx:
1545	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1546	DisAglData['OrigAtoms'] = Oxyz
1547	DisAglData['TargAtoms'] = xyz
1548	generalData = data['General']
1549	DisAglData['SGData'] = generalData['SGData']
1550	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1551	if 'pId' in data:
1552	DisAglData['pId'] = data['pId']
1553	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1554	try:
1555	G2stMn.DistAngle(DisAglCtls,DisAglData)
1556	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1557	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1558
1559	def OnReImport(event):
1560	print 'reimport atoms from file to be developed'
1561	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1562	rdlist = G2frame.OnImportGeneric(reqrdr,
1563	G2frame.ImportPhaseReaderlist,
1564	'phase')
1565	if len(rdlist) == 0: return
1566	# for now rdlist is only expected to have one element
1567	# for now always use the first phase for when multiple phases are ever implemented
1568	# but it would be better to loop until we find a phase that matches the one in data
1569	for rd in rdlist:
1570	# rd contains all info for a phase
1571	PhaseName = rd.Phase['General']['Name']
1572	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1573	print rd.Phase['Atoms']
1574	return
1575
1576	################################################################################
1577	#Structure drawing GUI stuff
1578	################################################################################
1579
1580	def SetupDrawingData():
1581	generalData = data['General']
1582	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1583	atomData = data['Atoms']
1584	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1585	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1586	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1587	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1588	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1589	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1590	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1591	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1592	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1593	'bondList':{},'viewDir':[1,0,0]}
1594	V0 = np.array([0,0,1])
1595	V = np.inner(Amat,V0)
1596	V /= np.sqrt(np.sum(V**2))
1597	A = np.arccos(np.sum(V*V0))
1598	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1599	try:
1600	drawingData = data['Drawing']
1601	except KeyError:
1602	data['Drawing'] = {}
1603	drawingData = data['Drawing']
1604	if not drawingData: #fill with defaults if empty
1605	drawingData.update(defaultDrawing)
1606	if 'Zstep' not in drawingData:
1607	drawingData['Zstep'] = 0.5
1608	if 'contourLevel' not in drawingData:
1609	drawingData['contourLevel'] = 1.
1610	if 'viewDir' not in drawingData:
1611	drawingData['viewDir'] = [0,0,1]
1612	if 'Quaternion' not in drawingData:
1613	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1614	if 'showRigidBodies' not in drawingData:
1615	drawingData['showRigidBodies'] = True
1616	cx,ct,cs,ci = [0,0,0,0]
1617	if generalData['Type'] == 'nuclear':
1618	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1619	elif generalData['Type'] == 'macromolecular':
1620	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1621	elif generalData['Type'] == 'magnetic':
1622	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1623	# elif generalData['Type'] == 'modulated':
1624	# ????? for future
1625	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1626	if not drawingData.get('Atoms'):
1627	for atom in atomData:
1628	DrawAtomAdd(drawingData,atom)
1629	data['Drawing'] = drawingData
1630
1631	def DrawAtomAdd(drawingData,atom):
1632	drawingData['Atoms'].append(MakeDrawAtom(atom))
1633
1634	def OnRestraint(event):
1635	indx = drawAtoms.GetSelectedRows()
1636	restData = G2frame.PatternTree.GetItemPyData(
1637	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1638	drawingData = data['Drawing']
1639	generalData = data['General']
1640	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1641	cx,ct,cs,ci = drawingData['atomPtrs']
1642	atomData = drawingData['Atoms']
1643	atNames = []
1644	atXYZ = []
1645	atSymOp = []
1646	atIndx = []
1647	for item in indx:
1648	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1649	atSymOp.append(atomData[item][cs-1])
1650	atIndx.append(atomData[item][ci])
1651	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1652	try:
1653	bondData = restData[PhaseName]['Bond']
1654	except KeyError:
1655	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1656	restData[PhaseName] = {}
1657	restData[PhaseName]['Bond'] = bondData
1658	dist = G2mth.getRestDist(atXYZ,Amat)
1659	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1660	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1661	try:
1662	angleData = restData[PhaseName]['Angle']
1663	except KeyError:
1664	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1665	restData[PhaseName] = {}
1666	restData[PhaseName]['Angle'] = angleData
1667	angle = G2mth.getRestAngle(atXYZ,Amat)
1668	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1669	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1670	try:
1671	planeData = restData[PhaseName]['Plane']
1672	except KeyError:
1673	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1674	restData[PhaseName] = {}
1675	restData[PhaseName]['Plane'] = planeData
1676	plane = G2mth.getRestPlane(atXYZ,Amat)
1677	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1678	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1679	try:
1680	chiralData = restData[PhaseName]['Chiral']
1681	except KeyError:
1682	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1683	restData[PhaseName] = {}
1684	restData[PhaseName]['Chiral'] = chiralData
1685	volume = G2mth.getRestChiral(atXYZ,Amat)
1686	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1687	else:
1688	print '**** ERROR wrong number of atoms selected for this restraint'
1689	return
1690	G2frame.PatternTree.SetItemPyData(
1691	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1692
1693	def OnDefineRB(event):
1694	indx = drawAtoms.GetSelectedRows()
1695	indx.sort()
1696	RBData = G2frame.PatternTree.GetItemPyData(
1697	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1698	drawingData = data['Drawing']
1699	generalData = data['General']
1700	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1701	cx,ct,cs,ci = drawingData['atomPtrs']
1702	atomData = drawingData['Atoms']
1703	rbXYZ = []
1704	rbType = []
1705	atNames = []
1706	AtInfo = RBData['Residue']['AtInfo']
1707	for i,item in enumerate(indx):
1708	rbtype = atomData[item][ct]
1709	atNames.append(rbtype+str(i))
1710	rbType.append(rbtype)
1711	if rbtype not in AtInfo:
1712	Info = G2elem.GetAtomInfo(rbtype)
1713	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1714	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1715	rbXYZ = np.array(rbXYZ)
1716	rbXYZ -= rbXYZ[0]
1717	rbId = ran.randint(0,sys.maxint)
1718	rbName = 'UNKRB'
1719	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1720	'Edit rigid body name',rbName ,style=wx.OK)
1721	if dlg.ShowModal() == wx.ID_OK:
1722	rbName = dlg.GetValue()
1723	dlg.Destroy()
1724	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1725	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1726	RBData['RBIds']['Residue'].append(rbId)
1727	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1728
1729	################################################################################
1730	##### Atom draw routines
1731	################################################################################
1732
1733	def UpdateDrawAtoms(atomStyle=''):
1734	def RefreshAtomGrid(event):
1735	def SetChoice(name,c,n=0):
1736	choice = []
1737	for r in range(len(atomData)):
1738	if n:
1739	srchStr = str(atomData[r][c][:n])
1740	else:
1741	srchStr = str(atomData[r][c])
1742	if srchStr not in choice:
1743	if n:
1744	choice.append(str(atomData[r][c][:n]))
1745	else:
1746	choice.append(str(atomData[r][c]))
1747	choice.sort()
1748
1749	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1750	if dlg.ShowModal() == wx.ID_OK:
1751	sel = dlg.GetSelections()
1752	parms = []
1753	for x in sel:
1754	parms.append(choice[x])
1755	noSkip = False
1756	drawAtoms.ClearSelection()
1757	drawingData['selectedAtoms'] = []
1758	for row in range(len(atomData)):
1759	test = atomData[row][c]
1760	if n:
1761	test = test[:n]
1762	if test in parms:
1763	drawAtoms.SelectRow(row,True)
1764	drawingData['selectedAtoms'].append(row)
1765	G2plt.PlotStructure(G2frame,data)
1766	dlg.Destroy()
1767
1768	r,c = event.GetRow(),event.GetCol()
1769	if r < 0 and c < 0:
1770	for row in range(drawAtoms.GetNumberRows()):
1771	drawingData['selectedAtoms'].append(row)
1772	drawAtoms.SelectRow(row,True)
1773	elif r < 0: #dclick on col label
1774	sel = -1
1775	Parms = False
1776	noSkip = True
1777	if drawAtoms.GetColLabelValue(c) == 'Style':
1778	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1779	if dlg.ShowModal() == wx.ID_OK:
1780	sel = dlg.GetSelection()
1781	parms = styleChoice[sel]
1782	for r in range(len(atomData)):
1783	atomData[r][c] = parms
1784	drawAtoms.SetCellValue(r,c,parms)
1785	FindBondsDraw()
1786	G2plt.PlotStructure(G2frame,data)
1787	dlg.Destroy()
1788	elif drawAtoms.GetColLabelValue(c) == 'Label':
1789	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1790	if dlg.ShowModal() == wx.ID_OK:
1791	sel = dlg.GetSelection()
1792	parms = labelChoice[sel]
1793	for r in range(len(atomData)):
1794	atomData[r][c] = parms
1795	drawAtoms.SetCellValue(r,c,parms)
1796	dlg.Destroy()
1797	elif drawAtoms.GetColLabelValue(c) == 'Color':
1798	dlg = wx.ColourDialog(G2frame)
1799	if dlg.ShowModal() == wx.ID_OK:
1800	color = dlg.GetColourData().GetColour()
1801	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1802	attr.SetReadOnly(True)
1803	attr.SetBackgroundColour(color)
1804	for r in range(len(atomData)):
1805	atomData[r][c] = color
1806	drawingData['Atoms'][r][c] = color
1807	drawAtoms.SetAttr(r,c,attr)
1808	UpdateDrawAtoms()
1809	dlg.Destroy()
1810	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1811	SetChoice('Residue',c,3)
1812	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1813	SetChoice('1-letter',c,1)
1814	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1815	SetChoice('Chain',c)
1816	elif drawAtoms.GetColLabelValue(c) == 'Name':
1817	SetChoice('Name',c)
1818	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1819	SetChoice('Name',c)
1820	elif drawAtoms.GetColLabelValue(c) == 'Type':
1821	SetChoice('Type',c)
1822	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1823	drawAtoms.ClearSelection()
1824	else:
1825	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1826	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1827	FindBondsDraw()
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	atomData[r][c] = color
1836	drawingData['Atoms'][r][c] = color
1837	drawAtoms.SetAttr(i,cs+2,attr)
1838	dlg.Destroy()
1839	UpdateDrawAtoms()
1840	G2plt.PlotStructure(G2frame,data)
1841
1842	def RowSelect(event):
1843	r,c = event.GetRow(),event.GetCol()
1844	if r < 0 and c < 0:
1845	if drawAtoms.IsSelection():
1846	drawAtoms.ClearSelection()
1847	elif c < 0: #only row clicks
1848	if event.ControlDown():
1849	if r in drawAtoms.GetSelectedRows():
1850	drawAtoms.DeselectRow(r)
1851	else:
1852	drawAtoms.SelectRow(r,True)
1853	elif event.ShiftDown():
1854	indxs = drawAtoms.GetSelectedRows()
1855	drawAtoms.ClearSelection()
1856	ibeg = 0
1857	if indxs:
1858	ibeg = indxs[-1]
1859	for row in range(ibeg,r+1):
1860	drawAtoms.SelectRow(row,True)
1861	else:
1862	drawAtoms.ClearSelection()
1863	drawAtoms.SelectRow(r,True)
1864	drawingData['selectedAtoms'] = []
1865	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1866	G2plt.PlotStructure(G2frame,data)
1867
1868	# UpdateDrawAtoms executable code starts here
1869	G2frame.dataFrame.SetStatusText('')
1870	generalData = data['General']
1871	SetupDrawingData()
1872	drawingData = data['Drawing']
1873	cx,ct,cs,ci = drawingData['atomPtrs']
1874	atomData = drawingData['Atoms']
1875	if atomStyle:
1876	for atom in atomData:
1877	atom[cs] = atomStyle
1878	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1879	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1880	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1881	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1882	labelChoice = [' ','type','name','number']
1883	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1884	if generalData['Type'] == 'macromolecular':
1885	colLabels = ['Residue','1-letter','Chain'] + colLabels
1886	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1887	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1888	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1889	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1890	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1891	# elif generalData['Type'] == 'modulated':
1892	# Types += []
1893	# colLabels += []
1894	table = []
1895	rowLabels = []
1896	for i,atom in enumerate(drawingData['Atoms']):
1897	table.append(atom[:colLabels.index('I/A')+1])
1898	rowLabels.append(str(i))
1899
1900	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1901	drawAtoms.SetTable(atomTable, True)
1902	drawAtoms.SetMargins(0,0)
1903	drawAtoms.AutoSizeColumns(True)
1904	drawAtoms.SetColSize(colLabels.index('Style'),80)
1905	drawAtoms.SetColSize(colLabels.index('Color'),50)
1906	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1907	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1908	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1909	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1910	for i,atom in enumerate(drawingData['Atoms']):
1911	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1912	attr.SetReadOnly(True)
1913	attr.SetBackgroundColour(atom[cs+2])
1914	drawAtoms.SetAttr(i,cs+2,attr)
1915	drawAtoms.SetCellValue(i,cs+2,'')
1916	indx = drawingData['selectedAtoms']
1917	if indx:
1918	for r in range(len(atomData)):
1919	if r in indx:
1920	drawAtoms.SelectRow(r)
1921	for c in range(len(colLabels)):
1922	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1923	attr.SetReadOnly(True)
1924	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1925	if colLabels[c] not in ['Style','Label','Color']:
1926	drawAtoms.SetColAttr(c,attr)
1927	if G2frame.dataFrame.PhaseUserSize is None:
1928	G2frame.dataFrame.setSizePosLeft([600,300])
1929	else:
1930	G2frame.dataFrame.Update()
1931
1932	FindBondsDraw()
1933	drawAtoms.ClearSelection()
1934	G2plt.PlotStructure(G2frame,data)
1935
1936	def DrawAtomStyle(event):
1937	indx = drawAtoms.GetSelectedRows()
1938	if indx:
1939	generalData = data['General']
1940	atomData = data['Drawing']['Atoms']
1941	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1942	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1943	if generalData['Type'] == 'macromolecular':
1944	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1945	'backbone','ribbons','schematic']
1946	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1947	if dlg.ShowModal() == wx.ID_OK:
1948	sel = dlg.GetSelection()
1949	parms = styleChoice[sel]
1950	for r in indx:
1951	atomData[r][cs] = parms
1952	drawAtoms.SetCellValue(r,cs,parms)
1953	dlg.Destroy()
1954	FindBondsDraw()
1955	drawAtoms.ClearSelection()
1956	G2plt.PlotStructure(G2frame,data)
1957
1958	def DrawAtomLabel(event):
1959	indx = drawAtoms.GetSelectedRows()
1960	if indx:
1961	generalData = data['General']
1962	atomData = data['Drawing']['Atoms']
1963	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1964	styleChoice = [' ','type','name','number']
1965	if generalData['Type'] == 'macromolecular':
1966	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1967	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1968	if dlg.ShowModal() == wx.ID_OK:
1969	sel = dlg.GetSelection()
1970	parms = styleChoice[sel]
1971	for r in indx:
1972	atomData[r][cs+1] = parms
1973	drawAtoms.SetCellValue(r,cs+1,parms)
1974	dlg.Destroy()
1975	drawAtoms.ClearSelection()
1976	G2plt.PlotStructure(G2frame,data)
1977
1978	def DrawAtomColor(event):
1979
1980	indx = drawAtoms.GetSelectedRows()
1981	if indx:
1982	if len(indx) > 1:
1983	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1984	else:
1985	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1986	generalData = data['General']
1987	atomData = data['Drawing']['Atoms']
1988	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1989	atmColors = []
1990	atmTypes = []
1991	for r in indx:
1992	if atomData[r][cs+2] not in atmColors:
1993	atmColors.append(atomData[r][cs+2])
1994	atmTypes.append(atomData[r][ct])
1995	if len(atmColors) > 16:
1996	break
1997	colors = wx.ColourData()
1998	colors.SetChooseFull(True)
1999	dlg = wx.ColourDialog(G2frame)
2000	if dlg.ShowModal() == wx.ID_OK:
2001	for i in range(len(atmColors)):
2002	atmColors[i] = dlg.GetColourData().GetColour()
2003	colorDict = dict(zip(atmTypes,atmColors))
2004	for r in indx:
2005	color = colorDict[atomData[r][ct]]
2006	atomData[r][cs+2] = color
2007	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2008	attr.SetBackgroundColour(color)
2009	drawAtoms.SetAttr(r,cs+2,attr)
2010	data['Drawing']['Atoms'][r][cs+2] = color
2011	drawAtoms.ClearSelection()
2012	dlg.Destroy()
2013	G2frame.dataFrame.SetStatusText('')
2014	G2plt.PlotStructure(G2frame,data)
2015
2016	def ResetAtomColors(event):
2017	generalData = data['General']
2018	atomData = data['Drawing']['Atoms']
2019	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2020	for atom in atomData:
2021	atNum = generalData['AtomTypes'].index(atom[ct])
2022	atom[cs+2] = list(generalData['Color'][atNum])
2023	UpdateDrawAtoms()
2024	drawAtoms.ClearSelection()
2025	G2plt.PlotStructure(G2frame,data)
2026
2027	def SetViewPoint(event):
2028	indx = drawAtoms.GetSelectedRows()
2029	if indx:
2030	atomData = data['Drawing']['Atoms']
2031	cx = data['Drawing']['atomPtrs'][0]
2032	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2033	drawAtoms.ClearSelection() #do I really want to do this?
2034	G2plt.PlotStructure(G2frame,data)
2035
2036	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2037	cx = data['Drawing']['atomPtrs'][0]
2038	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2039	return False
2040	else:
2041	return True
2042
2043	def AddSymEquiv(event):
2044	indx = drawAtoms.GetSelectedRows()
2045	indx.sort()
2046	if indx:
2047	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2048	cx = colLabels.index('x')
2049	cuia = colLabels.index('I/A')
2050	cuij = cuia+2
2051	atomData = data['Drawing']['Atoms']
2052	generalData = data['General']
2053	SGData = generalData['SGData']
2054	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2055	try:
2056	if dlg.ShowModal() == wx.ID_OK:
2057	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2058	Cell = np.array(Cell)
2059	cent = SGData['SGCen'][Cent]
2060	M,T = SGData['SGOps'][Opr]
2061	for ind in indx:
2062	XYZ = np.array(atomData[ind][cx:cx+3])
2063	XYZ = np.inner(M,XYZ)+T
2064	if Inv:
2065	XYZ = -XYZ
2066	XYZ = XYZ+cent+Cell
2067	if Force:
2068	XYZ = G2spc.MoveToUnitCell(XYZ)
2069	if noDuplicate(XYZ,atomData):
2070	atom = copy.copy(atomData[ind])
2071	atom[cx:cx+3] = XYZ
2072	atomOp = atom[cx+3]
2073	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2074	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2075	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2076	if atom[cuia] == 'A':
2077	Uij = atom[cuij:cuij+6]
2078	U = G2spc.Uij2U(Uij)
2079	U = np.inner(np.inner(M,U),M)
2080	Uij = G2spc.U2Uij(U)
2081	atom[cuij:cuij+6] = Uij
2082	atomData.append(atom)
2083	finally:
2084	dlg.Destroy()
2085	UpdateDrawAtoms()
2086	drawAtoms.ClearSelection()
2087	G2plt.PlotStructure(G2frame,data)
2088
2089	def TransformSymEquiv(event):
2090	indx = drawAtoms.GetSelectedRows()
2091	indx.sort()
2092	if indx:
2093	atomData = data['Drawing']['Atoms']
2094	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2095	cx = colLabels.index('x')
2096	cuia = colLabels.index('I/A')
2097	cuij = cuia+2
2098	atomData = data['Drawing']['Atoms']
2099	generalData = data['General']
2100	SGData = generalData['SGData']
2101	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2102	try:
2103	if dlg.ShowModal() == wx.ID_OK:
2104	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2105	Cell = np.array(Cell)
2106	cent = SGData['SGCen'][Cent]
2107	M,T = SGData['SGOps'][Opr]
2108	for ind in indx:
2109	XYZ = np.array(atomData[ind][cx:cx+3])
2110	XYZ = np.inner(M,XYZ)+T
2111	if Inv:
2112	XYZ = -XYZ
2113	XYZ = XYZ+cent+Cell
2114	if Force:
2115	XYZ = G2spc.MoveToUnitCell(XYZ)
2116	atom = atomData[ind]
2117	atom[cx:cx+3] = XYZ
2118	atomOp = atom[cx+3]
2119	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2120	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2121	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2122	if atom[cuia] == 'A':
2123	Uij = atom[cuij:cuij+6]
2124	U = G2spc.Uij2U(Uij)
2125	U = np.inner(np.inner(M,U),M)
2126	Uij = G2spc.U2Uij(U)
2127	atom[cuij:cuij+6] = Uij
2128	data['Drawing']['Atoms'] = atomData
2129	finally:
2130	dlg.Destroy()
2131	UpdateDrawAtoms()
2132	drawAtoms.ClearSelection()
2133	G2plt.PlotStructure(G2frame,data)
2134
2135	def FillCoordSphere(event):
2136	generalData = data['General']
2137	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2138	radii = generalData['BondRadii']
2139	atomTypes = generalData['AtomTypes']
2140	try:
2141	indH = atomTypes.index('H')
2142	radii[indH] = 0.5
2143	except:
2144	pass
2145	indx = drawAtoms.GetSelectedRows()
2146	if indx:
2147	indx.sort()
2148	atomData = data['Drawing']['Atoms']
2149	numAtoms = len(atomData)
2150	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2151	generalData = data['General']
2152	SGData = generalData['SGData']
2153	cellArray = G2lat.CellBlock(1)
2154	wx.BeginBusyCursor()
2155	try:
2156	for ind in indx:
2157	atomA = atomData[ind]
2158	xyzA = np.array(atomA[cx:cx+3])
2159	indA = atomTypes.index(atomA[ct])
2160	for atomB in atomData[:numAtoms]:
2161	indB = atomTypes.index(atomB[ct])
2162	sumR = radii[indA]+radii[indB]
2163	xyzB = np.array(atomB[cx:cx+3])
2164	for xyz in cellArray+xyzB:
2165	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2166	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2167	if noDuplicate(xyz,atomData):
2168	oprB = atomB[cx+3]
2169	C = xyz-xyzB
2170	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2171	newAtom = atomB[:]
2172	newAtom[cx:cx+3] = xyz
2173	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2174	atomData.append(newAtom)
2175	finally:
2176	wx.EndBusyCursor()
2177	data['Drawing']['Atoms'] = atomData
2178	UpdateDrawAtoms()
2179	drawAtoms.ClearSelection()
2180	G2plt.PlotStructure(G2frame,data)
2181
2182	def FillUnitCell(event):
2183	indx = drawAtoms.GetSelectedRows()
2184	indx.sort()
2185	if indx:
2186	atomData = data['Drawing']['Atoms']
2187	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2188	cx = colLabels.index('x')
2189	cuia = colLabels.index('I/A')
2190	cuij = cuia+2
2191	generalData = data['General']
2192	SGData = generalData['SGData']
2193	wx.BeginBusyCursor()
2194	try:
2195	for ind in indx:
2196	atom = atomData[ind]
2197	XYZ = np.array(atom[cx:cx+3])
2198	if atom[cuia] == 'A':
2199	Uij = atom[cuij:cuij+6]
2200	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2201	for item in result:
2202	atom = copy.copy(atomData[ind])
2203	atom[cx:cx+3] = item[0]
2204	atom[cx+3] = str(item[2])+'+' \
2205	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2206	atom[cuij:cuij+6] = item[1]
2207	Opp = G2spc.Opposite(item[0])
2208	for xyz in Opp:
2209	if noDuplicate(xyz,atomData):
2210	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2211	cell = '1'+'+'+ \
2212	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2213	atom[cx:cx+3] = xyz
2214	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2215	atomData.append(atom[:])
2216	else:
2217	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2218	for item in result:
2219	atom = copy.copy(atomData[ind])
2220	atom[cx:cx+3] = item[0]
2221	atom[cx+3] = str(item[1])+'+' \
2222	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2223	Opp = G2spc.Opposite(item[0])
2224	for xyz in Opp:
2225	if noDuplicate(xyz,atomData):
2226	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2227	cell = '1'+'+'+ \
2228	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2229	atom[cx:cx+3] = xyz
2230	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2231	atomData.append(atom[:])
2232	data['Drawing']['Atoms'] = atomData
2233	finally:
2234	wx.EndBusyCursor()
2235	UpdateDrawAtoms()
2236	drawAtoms.ClearSelection()
2237	G2plt.PlotStructure(G2frame,data)
2238
2239	def FindBondsToo(): #works but slow for large structures - keep as reference
2240	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2241	atomData = data['Drawing']['Atoms']
2242	generalData = data['General']
2243	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2244	radii = generalData['BondRadii']
2245	atomTypes = generalData['AtomTypes']
2246	try:
2247	indH = atomTypes.index('H')
2248	radii[indH] = 0.5
2249	except:
2250	pass
2251	for atom in atomData:
2252	atom[-1] = []
2253	Atoms = []
2254	for i,atom in enumerate(atomData):
2255	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2256	for atomA in Atoms:
2257	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2258	for atomB in Atoms:
2259	Dx = atomB[1]-atomA[1]
2260	DX = np.inner(Amat,Dx)
2261	dist = np.sqrt(np.sum(DX**2))
2262	sumR = atomA[3]+atomB[3]
2263	if 0.5 < dist <= 0.85*sumR:
2264	i = atomA[0]
2265	if atomA[2] == 'polyhedra':
2266	atomData[i][-1].append(DX)
2267	elif atomB[1] != 'polyhedra':
2268	j = atomB[0]
2269	atomData[i][-1].append(Dx*atomA[3]/sumR)
2270	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2271
2272	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2273	import numpy.ma as ma
2274	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2275	hydro = data['Drawing']['showHydrogen']
2276	atomData = data['Drawing']['Atoms']
2277	generalData = data['General']
2278	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2279	radii = generalData['BondRadii']
2280	atomTypes = generalData['AtomTypes']
2281	try:
2282	indH = atomTypes.index('H')
2283	radii[indH] = 0.5
2284	except:
2285	pass
2286	for atom in atomData:
2287	atom[-2] = [] #clear out old bonds/polyhedra
2288	atom[-1] = []
2289	Indx = range(len(atomData))
2290	Atoms = []
2291	Styles = []
2292	Radii = []
2293	for atom in atomData:
2294	Atoms.append(np.array(atom[cx:cx+3]))
2295	Styles.append(atom[cs])
2296	try:
2297	if not hydro and atom[ct] == 'H':
2298	Radii.append(0.0)
2299	else:
2300	Radii.append(radii[atomTypes.index(atom[ct])])
2301	except ValueError: #changed atom type!
2302	Radii.append(0.20)
2303	Atoms = np.array(Atoms)
2304	Radii = np.array(Radii)
2305	IASR = zip(Indx,Atoms,Styles,Radii)
2306	for atomA in IASR:
2307	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2308	Dx = Atoms-atomA[1]
2309	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
2310	sumR = atomA[3]+Radii
2311	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2312	i = atomA[0]
2313	for j in IndB[0]:
2314	if Styles[i] == 'polyhedra':
2315	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2316	elif Styles[j] != 'polyhedra' and j > i:
2317	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2318	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2319	if Styles[i] == 'polyhedra':
2320	Bonds = atomData[i][-2]
2321	Faces = []
2322	if len(Bonds) > 2:
2323	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2324	for face in FaceGen:
2325	vol = nl.det(face)
2326	if abs(vol) > 1. or len(Bonds) == 3:
2327	if vol < 0.:
2328	face = [face[0],face[2],face[1]]
2329	face = np.array(face)
2330	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2331	norm = np.cross(face[1]-face[0],face[2]-face[0])
2332	norm /= np.sqrt(np.sum(norm**2))
2333	Faces.append([face,norm])
2334	atomData[i][-1] = Faces
2335
2336	def DrawAtomsDelete(event):
2337	indx = drawAtoms.GetSelectedRows()
2338	indx.sort()
2339	if indx:
2340	atomData = data['Drawing']['Atoms']
2341	indx.reverse()
2342	for ind in indx:
2343	del atomData[ind]
2344	UpdateDrawAtoms()
2345	drawAtoms.ClearSelection()
2346	G2plt.PlotStructure(G2frame,data)
2347	event.StopPropagation()
2348
2349	def OnReloadDrawAtoms(event):
2350	data['Drawing']['Atoms'] = []
2351	UpdateDrawAtoms()
2352	drawAtoms.ClearSelection()
2353	G2plt.PlotStructure(G2frame,data)
2354	event.StopPropagation()
2355
2356	def DrawAtomsDeleteByIDs(IDs):
2357	atomData = data['Drawing']['Atoms']
2358	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2359	indx.reverse()
2360	for ind in indx:
2361	del atomData[ind]
2362
2363	def ChangeDrawAtomsByIDs(colName,IDs,value):
2364	atomData = data['Drawing']['Atoms']
2365	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2366	if colName == 'Name':
2367	col = ct-1
2368	elif colName == 'Type':
2369	col = ct
2370	elif colName == 'I/A':
2371	col = cs
2372	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2373	for ind in indx:
2374	atomData[ind][col] = value
2375
2376	def OnDrawPlane(event):
2377	indx = drawAtoms.GetSelectedRows()
2378	if len(indx) < 4:
2379	print '**** ERROR - need 4+ atoms for plane calculation'
2380	return
2381	PlaneData = {}
2382	drawingData = data['Drawing']
2383	atomData = drawingData['Atoms']
2384	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2385	cx = colLabels.index('x')
2386	cn = colLabels.index('Name')
2387	xyz = []
2388	for i,atom in enumerate(atomData):
2389	if i in indx:
2390	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2391	generalData = data['General']
2392	PlaneData['Name'] = generalData['Name']
2393	PlaneData['Atoms'] = xyz
2394	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2395	G2stMn.BestPlane(PlaneData)
2396
2397	def OnDrawDistVP(event):
2398	# distance to view point
2399	indx = drawAtoms.GetSelectedRows()
2400	if not indx:
2401	print '***** ERROR - no atoms selected'
2402	return
2403	generalData = data['General']
2404	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2405	drawingData = data['Drawing']
2406	viewPt = np.array(drawingData['viewPoint'][0])
2407	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2408	atomDData = drawingData['Atoms']
2409	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2410	cx = colLabels.index('x')
2411	cn = colLabels.index('Name')
2412	for i in indx:
2413	atom = atomDData[i]
2414	Dx = np.array(atom[cx:cx+3])-viewPt
2415	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2416	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2417
2418	def OnDrawDAT(event):
2419	#distance, angle, torsion
2420	indx = drawAtoms.GetSelectedRows()
2421	if len(indx) not in [2,3,4]:
2422	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2423	return
2424	DATData = {}
2425	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2426	drawingData = data['Drawing']
2427	atomData = data['Atoms']
2428	atomDData = drawingData['Atoms']
2429	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2430	cx = colLabels.index('x')
2431	cn = colLabels.index('Name')
2432	cid = colLabels.index('I/A')+8
2433	xyz = []
2434	Oxyz = []
2435	DATData['Natoms'] = len(indx)
2436	for i in indx:
2437	atom = atomDData[i]
2438	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2439	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2440	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2441	DATData['Datoms'] = xyz
2442	DATData['Oatoms'] = Oxyz
2443	generalData = data['General']
2444	DATData['Name'] = generalData['Name']
2445	DATData['SGData'] = generalData['SGData']
2446	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2447	if 'pId' in data:
2448	DATData['pId'] = data['pId']
2449	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2450	G2stMn.DisAglTor(DATData)
2451
2452	################################################################################
2453	#### Draw Options page
2454	################################################################################
2455
2456	def UpdateDrawOptions():
2457	import copy
2458	import wx.lib.colourselect as wcs
2459	def SlopSizer():
2460	def OnCameraPos(event):
2461	drawingData['cameraPos'] = cameraPos.GetValue()
2462	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2463	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2464	G2plt.PlotStructure(G2frame,data)
2465
2466	def OnZclip(event):
2467	drawingData['Zclip'] = Zclip.GetValue()
2468	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2469	G2plt.PlotStructure(G2frame,data)
2470
2471	def OnZstep(event):
2472	try:
2473	step = float(Zstep.GetValue())
2474	if not (0.01 <= step <= 1.0):
2475	raise ValueError
2476	except ValueError:
2477	step = drawingData['Zstep']
2478	drawingData['Zstep'] = step
2479	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2480
2481	def OnMoveZ(event):
2482	move = MoveZ.GetValue()*drawingData['Zstep']
2483	MoveZ.SetValue(0)
2484	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2485	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2486	VD /= np.sqrt(np.sum(VD**2))
2487	VP += move*VD
2488	VP = np.inner(Bmat,VP)
2489	drawingData['viewPoint'][0] = VP
2490	panel = drawOptions.GetChildren()
2491	names = [child.GetName() for child in panel]
2492	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2493	G2plt.PlotStructure(G2frame,data)
2494
2495	def OnVdWScale(event):
2496	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2497	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2498	G2plt.PlotStructure(G2frame,data)
2499
2500	def OnEllipseProb(event):
2501	drawingData['ellipseProb'] = ellipseProb.GetValue()
2502	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2503	G2plt.PlotStructure(G2frame,data)
2504
2505	def OnBallScale(event):
2506	drawingData['ballScale'] = ballScale.GetValue()/100.
2507	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2508	G2plt.PlotStructure(G2frame,data)
2509
2510	def OnBondRadius(event):
2511	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2512	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2513	G2plt.PlotStructure(G2frame,data)
2514
2515	def OnContourLevel(event):
2516	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2517	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2518	G2plt.PlotStructure(G2frame,data)
2519
2520	def OnMapSize(event):
2521	drawingData['mapSize'] = mapSize.GetValue()/10.
2522	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2523	G2plt.PlotStructure(G2frame,data)
2524
2525
2526	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2527	slideSizer = wx.FlexGridSizer(7,2)
2528	slideSizer.AddGrowableCol(1,1)
2529
2530	cameraPosTxt = wx.StaticText(drawOptions,-1,
2531	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2532	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2533	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2534	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2535	cameraPos.SetRange(10,500)
2536	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2537	G2frame.dataDisplay.cameraSlider = cameraPos
2538	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2539
2540	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2541	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2542	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2543	Zclip.SetRange(1,99)
2544	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2545	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2546
2547	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2548	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2549	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2550	style=wx.TE_PROCESS_ENTER)
2551	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2552	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2553	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2554	slideSizer.Add(ZstepSizer)
2555	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2556	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2557	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2558	MoveZ.SetValue(0)
2559	MoveZ.SetRange(-1,1)
2560	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2561	MoveSizer.Add(MoveZ)
2562	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2563
2564	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2565	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2566	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2567	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2568	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2569
2570	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2571	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2572	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2573	ellipseProb.SetRange(1,99)
2574	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2575	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2576
2577	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2578	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2579	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2580	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2581	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2582
2583	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2584	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2585	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2586	bondRadius.SetRange(1,25)
2587	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2588	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2589
2590	if generalData['Map']['rhoMax']:
2591	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2592	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2593	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2594	contourLevel.SetRange(1,100)
2595	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2596	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2597	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2598	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2599	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2600	mapSize.SetRange(1,100)
2601	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2602	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2603
2604	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2605	slopSizer.Add((10,5),0)
2606	slopSizer.SetMinSize(wx.Size(350,10))
2607	return slopSizer
2608
2609	def ShowSizer():
2610
2611	def OnBackColor(event):
2612	drawingData['backColor'] = event.GetValue()
2613	G2plt.PlotStructure(G2frame,data)
2614
2615	def OnShowABC(event):
2616	drawingData['showABC'] = showABC.GetValue()
2617	G2plt.PlotStructure(G2frame,data)
2618
2619	def OnShowUnitCell(event):
2620	drawingData['unitCellBox'] = unitCellBox.GetValue()
2621	G2plt.PlotStructure(G2frame,data)
2622
2623	def OnShowHyd(event):
2624	drawingData['showHydrogen'] = showHydrogen.GetValue()
2625	FindBondsDraw()
2626	G2plt.PlotStructure(G2frame,data)
2627
2628	def OnShowRB(event):
2629	drawingData['showRigidBodies'] = showRB.GetValue()
2630	FindBondsDraw()
2631	G2plt.PlotStructure(G2frame,data)
2632
2633	def OnViewPoint(event):
2634	Obj = event.GetEventObject()
2635	viewPt = Obj.GetValue().split()
2636	try:
2637	VP = [float(viewPt[i]) for i in range(3)]
2638	except (ValueError,IndexError):
2639	VP = drawingData['viewPoint'][0]
2640	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2641	drawingData['viewPoint'][0] = VP
2642	G2plt.PlotStructure(G2frame,data)
2643
2644	def OnViewDir(event):
2645	Obj = event.GetEventObject()
2646	viewDir = Obj.GetValue().split()
2647	try:
2648	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2649	VD = np.array([float(viewDir[i]) for i in range(3)])
2650	VC = np.inner(Amat,VD)
2651	VC /= np.sqrt(np.sum(VC**2))
2652	V = np.array(drawingData['viewDir'])
2653	VB = np.inner(Amat,V)
2654	VB /= np.sqrt(np.sum(VB**2))
2655	VX = np.cross(VC,VB)
2656	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2657	QV = G2mth.AVdeg2Q(A,VX)
2658	Q = drawingData['Quaternion']
2659	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2660	except (ValueError,IndexError):
2661	VD = drawingData['viewDir']
2662	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2663	drawingData['viewDir'] = VD
2664	G2plt.PlotStructure(G2frame,data)
2665
2666	showSizer = wx.BoxSizer(wx.VERTICAL)
2667	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2668	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2669	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2670	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2671	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2672	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2673	VD = drawingData['viewDir']
2674	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2675	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2676	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2677	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2678	G2frame.dataDisplay.viewDir = viewDir
2679	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2680	showSizer.Add(lineSizer)
2681	showSizer.Add((0,5),0)
2682
2683	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2684	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2685	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2686	showABC.SetValue(drawingData['showABC'])
2687	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2688	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2689	VP = drawingData['viewPoint'][0]
2690	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2691	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2692	G2frame.dataDisplay.viewPoint = viewPoint
2693	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2694	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2695	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2696	showSizer.Add(lineSizer)
2697	showSizer.Add((0,5),0)
2698
2699	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2700
2701	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2702	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2703	unitCellBox.SetValue(drawingData['unitCellBox'])
2704	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2705
2706	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2707	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2708	showHydrogen.SetValue(drawingData['showHydrogen'])
2709	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2710
2711	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2712	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2713	showRB.SetValue(drawingData['showRigidBodies'])
2714	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2715
2716	showSizer.Add(line2Sizer)
2717	return showSizer
2718
2719	def RadSizer():
2720
2721	def OnSizeHatoms(event):
2722	try:
2723	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2724	except ValueError:
2725	value = 0.5
2726	drawingData['sizeH'] = value
2727	sizeH.SetValue("%.2f"%(value))
2728	G2plt.PlotStructure(G2frame,data)
2729
2730	def OnRadFactor(event):
2731	try:
2732	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2733	except ValueError:
2734	value = 0.85
2735	drawingData['radiusFactor'] = value
2736	radFactor.SetValue("%.2f"%(value))
2737	FindBondsDraw()
2738	G2plt.PlotStructure(G2frame,data)
2739
2740	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2741	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2742	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2743	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2744	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2745	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2746
2747	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2748	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2749	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2750	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2751	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2752	return radSizer
2753
2754	# UpdateDrawOptions exectable code starts here
2755	generalData = data['General']
2756	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2757	SetupDrawingData()
2758	drawingData = data['Drawing']
2759	if generalData['Type'] == 'nuclear':
2760	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2761	elif generalData['Type'] == 'macromolecular':
2762	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2763
2764	G2frame.dataFrame.SetStatusText('')
2765	if drawOptions.GetSizer():
2766	drawOptions.GetSizer().Clear(True)
2767	mainSizer = wx.BoxSizer(wx.VERTICAL)
2768	mainSizer.Add((5,5),0)
2769	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2770	mainSizer.Add((5,5),0)
2771	mainSizer.Add(SlopSizer(),0)
2772	mainSizer.Add((5,5),0)
2773	mainSizer.Add(ShowSizer(),0,)
2774	mainSizer.Add((5,5),0)
2775	mainSizer.Add(RadSizer(),0,)
2776
2777	drawOptions.SetSizer(mainSizer)
2778	#if G2frame.dataFrame.PhaseUserSize is None:
2779	if True: # Bob wants this tab to always resize -- let's try that.
2780	Size = mainSizer.Fit(G2frame.dataFrame)
2781	# Size[0] = max(Size[0]+35,400) # leave some extra room and don't get too small
2782	Size[0] += 35 #compensate for scroll bar
2783	Size[1] = max(Size[1]+35,350) #compensate for status bar
2784	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2785	G2frame.dataFrame.setSizePosLeft(Size)
2786	else:
2787	Size = G2frame.dataFrame.PhaseUserSize
2788	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2789	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
2790	drawOptions.SetVirtualSize(Size)
2791	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2792	G2frame.dataFrame.Update()
2793	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2794
2795	################################################################################
2796	#### Texture routines
2797	################################################################################
2798
2799	def UpdateTexture():
2800	def SetSHCoef():
2801	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2802	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2803	SHCoeff = textureData['SH Coeff'][1]
2804	for cofName in SHCoeff:
2805	if cofName in cofNames:
2806	newSHCoef[cofName] = SHCoeff[cofName]
2807	return newSHCoef
2808
2809	def OnShOrder(event):
2810	Obj = event.GetEventObject()
2811	textureData['Order'] = int(Obj.GetValue())
2812	textureData['SH Coeff'][1] = SetSHCoef()
2813	wx.CallAfter(UpdateTexture)
2814	G2plt.PlotTexture(G2frame,data)
2815
2816	def OnShModel(event):
2817	Obj = event.GetEventObject()
2818	textureData['Model'] = Obj.GetValue()
2819	textureData['SH Coeff'][1] = SetSHCoef()
2820	wx.CallAfter(UpdateTexture)
2821	G2plt.PlotTexture(G2frame,data)
2822
2823	def OnSHRefine(event):
2824	Obj = event.GetEventObject()
2825	textureData['SH Coeff'][0] = Obj.GetValue()
2826
2827	def OnSHShow(event):
2828	Obj = event.GetEventObject()
2829	textureData['SHShow'] = Obj.GetValue()
2830	wx.CallAfter(UpdateTexture)
2831
2832	def OnProjSel(event):
2833	Obj = event.GetEventObject()
2834	G2frame.Projection = Obj.GetValue()
2835	G2plt.PlotTexture(G2frame,data)
2836
2837	def OnColorSel(event):
2838	Obj = event.GetEventObject()
2839	G2frame.ContourColor = Obj.GetValue()
2840	G2plt.PlotTexture(G2frame,data)
2841
2842	def OnAngRef(event):
2843	Obj = event.GetEventObject()
2844	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2845
2846	def OnAngValue(event):
2847	Obj = event.GetEventObject()
2848	try:
2849	value = float(Obj.GetValue())
2850	except ValueError:
2851	value = textureData[valIndx[Obj.GetId()]][1]
2852	Obj.SetValue('%8.2f'%(value))
2853	textureData[valIndx[Obj.GetId()]][1] = value
2854
2855	def OnODFValue(event):
2856	Obj = event.GetEventObject()
2857	try:
2858	value = float(Obj.GetValue())
2859	except ValueError:
2860	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2861	Obj.SetValue('%8.3f'%(value))
2862	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2863	G2plt.PlotTexture(G2frame,data)
2864
2865	def OnPfType(event):
2866	Obj = event.GetEventObject()
2867	textureData['PlotType'] = Obj.GetValue()
2868	wx.CallAfter(UpdateTexture)
2869	G2plt.PlotTexture(G2frame,data)
2870
2871	def OnPFValue(event):
2872	Obj = event.GetEventObject()
2873	Saxis = Obj.GetValue().split()
2874	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2875	try:
2876	hkl = [int(Saxis[i]) for i in range(3)]
2877	except (ValueError,IndexError):
2878	hkl = textureData['PFhkl']
2879	if not np.any(np.array(hkl)): #can't be all zeros!
2880	hkl = textureData['PFhkl']
2881	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2882	textureData['PFhkl'] = hkl
2883	else:
2884	try:
2885	xyz = [float(Saxis[i]) for i in range(3)]
2886	except (ValueError,IndexError):
2887	xyz = textureData['PFxyz']
2888	if not np.any(np.array(xyz)): #can't be all zeros!
2889	xyz = textureData['PFxyz']
2890	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2891	textureData['PFxyz'] = xyz
2892	G2plt.PlotTexture(G2frame,data)
2893
2894	# UpdateTexture executable starts here
2895	G2frame.dataFrame.SetStatusText('')
2896	generalData = data['General']
2897	SGData = generalData['SGData']
2898	try:
2899	textureData = generalData['SH Texture']
2900	except KeyError: #fix old files!
2901	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2902	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2903	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2904	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2905	if 'SHShow' not in textureData: #another fix
2906	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2907	try: #another fix!
2908	x = textureData['PlotType']
2909	except KeyError:
2910	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2911	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2912	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2913	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2914	G2frame.dataFrame.RefineTexture.Enable(True)
2915	shAngles = ['omega','chi','phi']
2916	if Texture.GetSizer():
2917	Texture.GetSizer().Clear(True)
2918	mainSizer = wx.BoxSizer(wx.VERTICAL)
2919	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2920	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2921	titleSizer.Add(wx.StaticText(Texture,-1,
2922	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2923	0,wx.ALIGN_CENTER_VERTICAL)
2924	mainSizer.Add(titleSizer,0)
2925	mainSizer.Add((0,5),0)
2926	shSizer = wx.FlexGridSizer(1,6,5,5)
2927	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2928	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2929	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2930	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2931	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2932	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2933	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2934	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2935	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2936	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2937	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2938	shRef.SetValue(textureData['SH Coeff'][0])
2939	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2940	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2941	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2942	shShow.SetValue(textureData['SHShow'])
2943	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2944	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2945	mainSizer.Add(shSizer,0,0)
2946	mainSizer.Add((0,5),0)
2947	PTSizer = wx.FlexGridSizer(2,4,5,5)
2948	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2949	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2950	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2951	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2952	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2953	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2954	if 'Axial' not in textureData['PlotType']:
2955	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2956	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2957	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2958	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2959	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2960	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2961	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2962	PH = textureData['PFhkl']
2963	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2964	else:
2965	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2966	PX = textureData['PFxyz']
2967	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2968	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2969	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2970	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2971	if 'Axial' not in textureData['PlotType']:
2972	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2973	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2974	choice.sort()
2975	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2976	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2977	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2978	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2979	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2980	mainSizer.Add((0,5),0)
2981	if textureData['SHShow']:
2982	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2983	mainSizer.Add((0,5),0)
2984	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2985	ODFIndx = {}
2986	ODFkeys = textureData['SH Coeff'][1].keys()
2987	ODFkeys.sort()
2988	for item in ODFkeys:
2989	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2990	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2991	ODFIndx[ODFval.GetId()] = item
2992	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2993	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2994	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2995	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2996	mainSizer.Add((0,5),0)
2997	mainSizer.Add((0,5),0)
2998	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2999	mainSizer.Add((0,5),0)
3000	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3001	angIndx = {}
3002	valIndx = {}
3003	for item in ['Sample omega','Sample chi','Sample phi']:
3004	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3005	angRef.SetValue(textureData[item][0])
3006	angIndx[angRef.GetId()] = item
3007	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3008	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3009	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3010	valIndx[angVal.GetId()] = item
3011	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3012	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3013	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3014	angSizer.Add((5,0),0)
3015	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3016	Texture.SetSizer(mainSizer,True)
3017	if G2frame.dataFrame.PhaseUserSize is None:
3018	mainSizer.Fit(G2frame.dataFrame)
3019	Size = mainSizer.GetMinSize()
3020	Size[0] += 40
3021	Size[1] = max(Size[1],250) + 35
3022	Texture.SetSize(Size)
3023	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3024	Size[1] = min(Size[1],450)
3025	G2frame.dataFrame.setSizePosLeft(Size)
3026	else:
3027	Size = G2frame.dataFrame.PhaseUserSize
3028	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3029	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3030	G2frame.dataFrame.Update()
3031	################################################################################
3032	##### DData routines - GUI stuff in GSASIIddataGUI.py
3033	################################################################################
3034
3035	def OnHklfAdd(event):
3036	UseList = data['Histograms']
3037	keyList = UseList.keys()
3038	TextList = []
3039	if G2frame.PatternTree.GetCount():
3040	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3041	while item:
3042	name = G2frame.PatternTree.GetItemText(item)
3043	if name not in keyList and 'HKLF' in name:
3044	TextList.append(name)
3045	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3046	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3047	try:
3048	if dlg.ShowModal() == wx.ID_OK:
3049	result = dlg.GetSelections()
3050	for i in result:
3051	histoName = TextList[i]
3052	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3053	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3054	'Extinction':['Lorentzian','None',
3055	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3056	wx.BeginBusyCursor()
3057	UpdateHKLFdata(histoName)
3058	wx.EndBusyCursor()
3059	data['Histograms'] = UseList
3060	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3061	finally:
3062	dlg.Destroy()
3063
3064	def UpdateHKLFdata(histoName):
3065	generalData = data['General']
3066	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3067	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3068	SGData = generalData['SGData']
3069	Cell = generalData['Cell'][1:7]
3070	G,g = G2lat.cell2Gmat(Cell)
3071	for ref in reflData:
3072	H = ref[:3]
3073	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3074	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3075	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3076
3077	def OnPwdrAdd(event):
3078	generalData = data['General']
3079	SGData = generalData['SGData']
3080	UseList = data['Histograms']
3081	newList = []
3082	NShkl = len(G2spc.MustrainNames(SGData))
3083	NDij = len(G2spc.HStrainNames(SGData))
3084	keyList = UseList.keys()
3085	TextList = ['All PWDR']
3086	if G2frame.PatternTree.GetCount():
3087	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3088	while item:
3089	name = G2frame.PatternTree.GetItemText(item)
3090	if name not in keyList and 'PWDR' in name:
3091	TextList.append(name)
3092	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3093	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3094	try:
3095	if dlg.ShowModal() == wx.ID_OK:
3096	result = dlg.GetSelections()
3097	for i in result: newList.append(TextList[i])
3098	if 'All PWDR' in newList:
3099	newList = TextList[1:]
3100	for histoName in newList:
3101	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3102	UseList[histoName] = {'Histogram':histoName,'Show':False,
3103	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3104	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3105	[1.,1.,1.,0.,0.,0.],6*[False,]],
3106	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3107	NShkl[0.01,],NShkl[False,]],
3108	'HStrain':[NDij[0.0,],NDij[False,]],
3109	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3110	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3111	refList[generalData['Name']] = []
3112	data['Histograms'] = UseList
3113	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3114	finally:
3115	dlg.Destroy()
3116
3117	def OnDataDelete(event):
3118	UseList = data['Histograms']
3119	keyList = ['All',]+UseList.keys()
3120	keyList.sort()
3121	DelList = []
3122	if UseList:
3123	DelList = []
3124	dlg = wx.MultiChoiceDialog(G2frame,
3125	'Which histogram to delete from this phase?', 'Delete histogram',
3126	keyList, wx.CHOICEDLG_STYLE)
3127	try:
3128	if dlg.ShowModal() == wx.ID_OK:
3129	result = dlg.GetSelections()
3130	for i in result:
3131	DelList.append(keyList[i])
3132	if 'All' in DelList:
3133	DelList = keyList[1:]
3134	for i in DelList:
3135	del UseList[i]
3136	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3137	finally:
3138	dlg.Destroy()
3139
3140	################################################################################
3141	##### Rigid bodies
3142	################################################################################
3143
3144	def FillRigidBodyGrid(refresh=True):
3145	'''Fill the Rigid Body Phase information tab page.
3146	Note that the page is a ScrolledWindow, not a Grid
3147	'''
3148	def OnThermSel(event): #needs to be seen by VecRbSizer!
3149	Obj = event.GetEventObject()
3150	RBObj = Indx[Obj.GetId()]
3151	val = Obj.GetValue()
3152	if val == 'Uiso':
3153	RBObj['ThermalMotion'][0] = 'Uiso'
3154	elif val == 'T':
3155	RBObj['ThermalMotion'][0] = 'T'
3156	elif val == 'TL':
3157	RBObj['ThermalMotion'][0] = 'TL'
3158	elif val == 'TLS':
3159	RBObj['ThermalMotion'][0] = 'TLS'
3160	wx.CallAfter(FillRigidBodyGrid,True)
3161
3162	def ThermDataSizer(RBObj):
3163
3164	def OnThermval(event):
3165	Obj = event.GetEventObject()
3166	item = Indx[Obj.GetId()]
3167	try:
3168	val = float(Obj.GetValue())
3169	RBObj['ThermalMotion'][1][item] = val
3170	except ValueError:
3171	pass
3172	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3173	G2plt.PlotStructure(G2frame,data)
3174
3175	def OnTLSRef(event):
3176	Obj = event.GetEventObject()
3177	item = Indx[Obj.GetId()]
3178	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3179
3180	thermSizer = wx.FlexGridSizer(1,9,5,5)
3181	model = RBObj['ThermalMotion']
3182	if model[0] == 'Uiso':
3183	names = ['Uiso',]
3184	elif 'T' in model[0]:
3185	names = ['T11','T22','T33','T12','T13','T23']
3186	if 'L' in model[0]:
3187	names += ['L11','L22','L33','L12','L13','L23']
3188	if 'S' in model[0]:
3189	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3190	for i,name in enumerate(names):
3191	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3192	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3193	style=wx.TE_PROCESS_ENTER)
3194	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3195	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3196	Indx[thermVal.GetId()] = i
3197	thermSizer.Add(thermVal)
3198	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3199	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3200	Tcheck.SetValue(model[2][i])
3201	Indx[Tcheck.GetId()] = i
3202	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3203	return thermSizer
3204
3205	def LocationSizer(RBObj,rbType):
3206
3207	def OnOrigRef(event):
3208	RBObj['Orig'][1] = Ocheck.GetValue()
3209
3210	def OnOrienRef(event):
3211	RBObj['Orient'][1] = Qcheck.GetValue()
3212
3213	def OnOrigX(event):
3214	Obj = event.GetEventObject()
3215	item = Indx[Obj.GetId()]
3216	try:
3217	val = float(Obj.GetValue())
3218	RBObj['Orig'][0][item] = val
3219	Obj.SetValue('%8.5f'%(val))
3220	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3221	for i,id in enumerate(RBObj['Ids']):
3222	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3223	data['Drawing']['Atoms'] = []
3224	UpdateDrawAtoms(atomStyle)
3225	G2plt.PlotStructure(G2frame,data)
3226	except ValueError:
3227	pass
3228
3229	def OnOrien(event):
3230	Obj = event.GetEventObject()
3231	item = Indx[Obj.GetId()]
3232	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3233	V = np.inner(Bmat,V)
3234	try:
3235	val = float(Obj.GetValue())
3236	if item:
3237	V[item-1] = val
3238	else:
3239	A = val
3240	Obj.SetValue('%8.5f'%(val))
3241	V = np.inner(Amat,V)
3242	Q = G2mth.AVdeg2Q(A,V)
3243	if not any(Q):
3244	raise ValueError
3245	RBObj['Orient'][0] = Q
3246	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3247	for i,id in enumerate(RBObj['Ids']):
3248	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3249	data['Drawing']['Atoms'] = []
3250	UpdateDrawAtoms(atomStyle)
3251	G2plt.PlotStructure(G2frame,data)
3252	except ValueError:
3253	pass
3254
3255	topSizer = wx.FlexGridSizer(2,6,5,5)
3256	Orig = RBObj['Orig'][0]
3257	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3258	Orien = [Orien,]
3259	Orien.extend(OrienV/nl.norm(OrienV))
3260	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3261	for ix,x in enumerate(Orig):
3262	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3263	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3264	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3265	Indx[origX.GetId()] = ix
3266	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3267	topSizer.Add((5,0),)
3268	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3269	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3270	Ocheck.SetValue(RBObj['Orig'][1])
3271	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3272	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3273	for ix,x in enumerate(Orien):
3274	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3275	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3276	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3277	Indx[orien.GetId()] = ix
3278	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3279	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3280	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3281	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3282	Qcheck.SetValue(RBObj['Orient'][1])
3283	topSizer.Add(Qcheck)
3284	return topSizer
3285
3286	def ResrbSizer(RBObj):
3287	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3288
3289	def OnTorsionRef(event):
3290	Obj = event.GetEventObject()
3291	item = Indx[Obj.GetId()]
3292	RBObj['Torsions'][item][1] = Obj.GetValue()
3293
3294	def OnTorsion(event):
3295	Obj = event.GetEventObject()
3296	item = Indx[Obj.GetId()]
3297	try:
3298	val = float(Obj.GetValue())
3299	RBObj['Torsions'][item][0] = val
3300	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3301	for i,id in enumerate(RBObj['Ids']):
3302	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3303	except ValueError:
3304	pass
3305	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3306	data['Drawing']['Atoms'] = []
3307	UpdateDrawAtoms(atomStyle)
3308	drawAtoms.ClearSelection()
3309	G2plt.PlotStructure(G2frame,data)
3310
3311	def OnDelResRB(event):
3312	Obj = event.GetEventObject()
3313	RBId = Indx[Obj.GetId()]
3314	RBData['Residue'][RBId]['useCount'] -= 1
3315	RBObjs = data['RBModels']['Residue']
3316	for rbObj in RBObjs:
3317	if RBId == rbObj['RBId']:
3318	data['RBModels']['Residue'].remove(rbObj)
3319	G2plt.PlotStructure(G2frame,data)
3320	wx.CallAfter(FillRigidBodyGrid,True)
3321
3322	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3323	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3324	topLine = wx.BoxSizer(wx.HORIZONTAL)
3325	topLine.Add(wx.StaticText(RigidBodies,-1,
3326	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3327	rbId = RBObj['RBId']
3328	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3329	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3330	Indx[delRB.GetId()] = rbId
3331	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3332	resrbSizer.Add(topLine)
3333	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3334	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3335	torSizer = wx.FlexGridSizer(1,6,5,5)
3336	for itors,tors in enumerate(RBObj['Torsions']):
3337	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3338	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3339	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3340	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3341	Indx[torsTxt.GetId()] = itors
3342	torSizer.Add(torsTxt)
3343	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3344	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3345	torCheck.SetValue(tors[1])
3346	Indx[torCheck.GetId()] = itors
3347	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3348	resrbSizer.Add(torSizer)
3349	tchoice = ['None','Uiso','T','TL','TLS']
3350	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3351	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3352	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3353	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3354	Indx[thermSel.GetId()] = RBObj
3355	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3356	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3357	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3358	resrbSizer.Add(thermSizer)
3359	if RBObj['ThermalMotion'][0] != 'None':
3360	resrbSizer.Add(ThermDataSizer(RBObj))
3361	return resrbSizer
3362
3363	def VecrbSizer(RBObj):
3364	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3365
3366	def OnDelVecRB(event):
3367	Obj = event.GetEventObject()
3368	RBId = Indx[Obj.GetId()]
3369	RBData['Vector'][RBId]['useCount'] -= 1
3370	RBObjs = data['RBModels']['Vector']
3371	for rbObj in RBObjs:
3372	if RBId == rbObj['RBId']:
3373	data['RBModels']['Vector'].remove(rbObj)
3374	G2plt.PlotStructure(G2frame,data)
3375	wx.CallAfter(FillRigidBodyGrid,True)
3376
3377	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3378	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3379	topLine = wx.BoxSizer(wx.HORIZONTAL)
3380	topLine.Add(wx.StaticText(RigidBodies,-1,
3381	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3382	rbId = RBObj['RBId']
3383	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3384	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3385	Indx[delRB.GetId()] = rbId
3386	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3387	vecrbSizer.Add(topLine)
3388	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3389	tchoice = ['None','Uiso','T','TL','TLS']
3390	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3391	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3392	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3393	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3394	Indx[thermSel.GetId()] = RBObj
3395	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3396	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3397	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3398	vecrbSizer.Add(thermSizer)
3399	if RBObj['ThermalMotion'][0] != 'None':
3400	vecrbSizer.Add(ThermDataSizer(RBObj))
3401	return vecrbSizer
3402
3403	# FillRigidBodyGrid executable code starts here
3404	if refresh:
3405	RigidBodies.DestroyChildren()
3406	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3407	general = data['General']
3408	cx = general['AtomPtrs'][0]
3409	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3410	RBData = G2frame.PatternTree.GetItemPyData(
3411	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3412	Indx = {}
3413	atomStyle = 'balls & sticks'
3414	if 'macro' in general['Type']:
3415	atomStyle = 'sticks'
3416	G2frame.dataFrame.SetStatusText('')
3417	mainSizer = wx.BoxSizer(wx.VERTICAL)
3418	if not data['RBModels']:
3419	mainSizer.Add((5,5),0)
3420	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3421	mainSizer.Add((5,5),0)
3422	if 'Residue' in data['RBModels']:
3423	mainSizer.Add((5,5),0)
3424	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3425	mainSizer.Add((5,5),0)
3426	for RBObj in data['RBModels']['Residue']:
3427	mainSizer.Add(ResrbSizer(RBObj))
3428	if 'Vector' in data['RBModels']:
3429	mainSizer.Add((5,5),0)
3430	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3431	mainSizer.Add((5,5),0)
3432	for RBObj in data['RBModels']['Vector']:
3433	mainSizer.Add(VecrbSizer(RBObj))
3434
3435	RigidBodies.SetSizer(mainSizer)
3436	if G2frame.dataFrame.PhaseUserSize is None:
3437	mainSizer.FitInside(G2frame.dataFrame)
3438	Size = mainSizer.GetMinSize()
3439	Size[0] += 40
3440	Size[1] = max(Size[1],290) + 35
3441	RigidBodies.SetSize(Size)
3442	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3443	Size[1] = min(Size[1],450)
3444	G2frame.dataFrame.setSizePosLeft(Size)
3445	else:
3446	Size = G2frame.dataFrame.PhaseUserSize
3447	RigidBodies.SetSize(Size)
3448	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3449	G2frame.dataFrame.Update()
3450
3451	def OnRBCopyParms(event):
3452	RBObjs = []
3453	for rbType in ['Vector','Residue']:
3454	RBObjs += data['RBModels'].get(rbType,[])
3455	if not len(RBObjs):
3456	print '** ERROR - no rigid bodies defined **'
3457	return
3458	if len(RBObjs) == 1:
3459	print '** INFO - only one rigid body defined; nothing to copy to **'
3460	return
3461	Source = []
3462	sourceRB = {}
3463	for RBObj in RBObjs:
3464	Source.append(RBObj['RBname'])
3465	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3466	if dlg.ShowModal() == wx.ID_OK:
3467	sel = dlg.GetSelection()
3468	name = Source[sel]
3469	for item in ['Orig','Orient','ThermalMotion']:
3470	sourceRB.update({item:RBObjs[sel][item],})
3471	dlg.Destroy()
3472	if not sourceRB:
3473	return
3474	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3475	if dlg.ShowModal() == wx.ID_OK:
3476	sel = dlg.GetSelections()
3477	for x in sel:
3478	RBObjs[x].update(copy.copy(sourceRB))
3479	G2plt.PlotStructure(G2frame,data)
3480	wx.CallAfter(FillRigidBodyGrid(True))
3481
3482	def OnRBAssign(event):
3483
3484	G2frame.dataFrame.SetStatusText('')
3485	RBData = G2frame.PatternTree.GetItemPyData(
3486	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3487	rbNames = {}
3488	for rbVec in RBData['Vector']:
3489	if rbVec != 'AtInfo':
3490	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3491	for rbRes in RBData['Residue']:
3492	if rbRes != 'AtInfo':
3493	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3494	if not rbNames:
3495	print '** ERROR - no rigid bodies defined **'
3496	return
3497	general = data['General']
3498	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3499	cx,ct = general['AtomPtrs'][:2]
3500	atomData = data['Atoms']
3501	Indx = {}
3502	atInd = [-1,-1,-1]
3503	data['testRBObj'] = {}
3504
3505	def Draw():
3506
3507	def OnOk(event):
3508	rbType = data['testRBObj']['rbType']
3509	RBObjs = data['RBModels'].get(rbType,[])
3510	rbObj = data['testRBObj']['rbObj']
3511	rbId = rbObj['RBId']
3512	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3513	Ids = []
3514	dmax = 0.0
3515	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3516	for xyz in newXYZ:
3517	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3518	dmax = max(dmax,np.min(dist))
3519	id = np.argmin(dist)
3520	Ids.append(atomData[id][-1])
3521	atomData[id][cx:cx+3] = xyz
3522	if dmax > 0.5:
3523	print '** WARNING - some atoms not found or misidentified **'
3524	print '** check torsion angles & try again **'
3525	OkBtn.SetLabel('Not Ready')
3526	OkBtn.Enable(False)
3527	return
3528	rbObj['Ids'] = Ids
3529	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3530	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3531	RBObjs.append(rbObj)
3532	data['RBModels'][rbType] = RBObjs
3533	RBData[rbType][rbId]['useCount'] += 1
3534	del data['testRBObj']
3535	G2plt.PlotStructure(G2frame,data)
3536	FillRigidBodyGrid(True)
3537
3538	def OnCancel(event):
3539	del data['testRBObj']
3540	FillRigidBodyGrid(True)
3541
3542	def OnRBSel(event):
3543	selection = rbSel.GetValue()
3544	rbType,rbId = rbNames[selection]
3545	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3546	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3547	data['testRBObj']['rbType'] = rbType
3548	data['testRBObj']['rbData'] = RBData
3549	data['testRBObj']['Sizers'] = {}
3550	rbRef = RBData[rbType][rbId]['rbRef']
3551	data['testRBObj']['rbRef'] = rbRef
3552	refType = []
3553	refName = []
3554	for ref in rbRef[:3]:
3555	reftype = data['testRBObj']['rbAtTypes'][ref]
3556	refType.append(reftype)
3557	refName.append(reftype+' '+str(rbRef[0]))
3558	atNames,AtNames = fillAtNames(refType,atomData,ct)
3559	data['testRBObj']['atNames'] = atNames
3560	data['testRBObj']['AtNames'] = AtNames
3561	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3562	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3563	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3564	data['testRBObj']['torAtms'] = []
3565	for item in RBData[rbType][rbId].get('rbSeq',[]):
3566	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3567	data['testRBObj']['torAtms'].append([-1,-1,-1])
3568	Draw()
3569
3570	def fillAtNames(refType,atomData,ct):
3571	atNames = [{},{},{}]
3572	AtNames = {}
3573	for iatm,atom in enumerate(atomData):
3574	AtNames[atom[ct-1]] = iatm
3575	for i,reftype in enumerate(refType):
3576	if atom[ct] == reftype:
3577	atNames[i][atom[ct-1]] = iatm
3578	return atNames,AtNames
3579
3580	def OnAtOrigPick(event):
3581	Obj = event.GetEventObject()
3582	item = Indx[Obj.GetId()]
3583	atName = Obj.GetValue()
3584	rbType = data['testRBObj']['rbType']
3585	atInd[0] = atNames[item][atName]
3586	if 'Vector' in rbType:
3587	rbObj = data['testRBObj']['rbObj']
3588	rbId = rbObj['RBId']
3589	rbRef = data['testRBObj']['rbRef']
3590	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3591	nref = atNames[item][atName]
3592	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3593	Nxyz = np.array(atomData[nref][cx:cx+3])
3594	Orig = Nxyz-Oxyz
3595	data['testRBObj']['rbObj']['Orig'][0] = Orig
3596	else:
3597	Orig = atomData[atNames[item][atName]][cx:cx+3]
3598	data['testRBObj']['rbObj']['Orig'][0] = Orig
3599	for x,item in zip(Orig,Xsizers):
3600	item.SetLabel('%10.5f'%(x))
3601	G2plt.PlotStructure(G2frame,data)
3602
3603	def OnAtQPick(event):
3604	Obj = event.GetEventObject()
3605	item = Indx[Obj.GetId()]
3606	atName = Obj.GetValue()
3607	atInd[item] = atNames[item][atName]
3608	if any([x<0 for x in atInd]):
3609	return
3610	OkBtn.SetLabel('OK')
3611	OkBtn.Enable(True)
3612	rbType = data['testRBObj']['rbType']
3613	rbObj = data['testRBObj']['rbObj']
3614	rbId = rbObj['RBId']
3615	rbRef = data['testRBObj']['rbRef']
3616	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3617	rbOrig = rbXYZ[rbRef[0]]
3618	VAR = rbXYZ[rbRef[1]]-rbOrig
3619	VBR = rbXYZ[rbRef[2]]-rbOrig
3620	if rbType == 'Vector':
3621	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3622	else:
3623	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3624	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3625	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3626	VCC = np.cross(VAR,VAC)
3627	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3628	VAR = G2mth.prodQVQ(QuatA,VAR)
3629	VBR = G2mth.prodQVQ(QuatA,VBR)
3630	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3631	QuatC = G2mth.prodQQ(QuatB,QuatA)
3632	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3633	for x,item in zip(QuatC,Osizers):
3634	item.SetLabel('%10.4f'%(x))
3635	if rbType == 'Vector':
3636	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3637	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3638	Orig = Nxyz-Oxyz
3639	data['testRBObj']['rbObj']['Orig'][0] = Orig
3640	for x,item in zip(Orig,Xsizers):
3641	item.SetLabel('%10.5f'%(x))
3642	G2plt.PlotStructure(G2frame,data)
3643
3644	def OnTorAngle(event):
3645	OkBtn.SetLabel('OK')
3646	OkBtn.Enable(True)
3647	Obj = event.GetEventObject()
3648	[tor,torSlide] = Indx[Obj.GetId()]
3649	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3650	try:
3651	value = float(Obj.GetValue())
3652	except ValueError:
3653	value = Tors[0]
3654	Tors[0] = value
3655	Obj.SetValue('%8.3f'%(value))
3656	torSlide.SetValue(int(value*10))
3657	G2plt.PlotStructure(G2frame,data)
3658
3659	def OnTorSlide(event):
3660	OkBtn.SetLabel('OK')
3661	OkBtn.Enable(True)
3662	Obj = event.GetEventObject()
3663	tor,ang = Indx[Obj.GetId()]
3664	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3665	val = float(Obj.GetValue())/10.
3666	Tors[0] = val
3667	ang.SetValue('%8.3f'%(val))
3668	G2plt.PlotStructure(G2frame,data)
3669
3670	if len(data['testRBObj']):
3671	G2plt.PlotStructure(G2frame,data)
3672
3673	RigidBodies.DestroyChildren()
3674	mainSizer = wx.BoxSizer(wx.VERTICAL)
3675	mainSizer.Add((5,5),0)
3676	if data['testRBObj']:
3677	Xsizers = []
3678	Osizers = []
3679	rbObj = data['testRBObj']['rbObj']
3680	rbName = rbObj['RBname']
3681	rbId = rbObj['RBId']
3682	Orig = rbObj['Orig'][0]
3683	Orien = rbObj['Orient'][0]
3684	rbRef = data['testRBObj']['rbRef']
3685	Torsions = rbObj['Torsions']
3686	refName = []
3687	for ref in rbRef:
3688	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3689	atNames = data['testRBObj']['atNames']
3690	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3691	0,wx.ALIGN_CENTER_VERTICAL)
3692	mainSizer.Add((5,5),0)
3693	OriSizer = wx.FlexGridSizer(1,5,5,5)
3694	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3695	for ix,x in enumerate(Orig):
3696	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3697	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3698	Xsizers.append(origX)
3699	OriSizer.Add((5,0),)
3700	if len(atomData):
3701	choice = atNames[0].keys()
3702	choice.sort()
3703	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3704	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3705	for ix,x in enumerate(Orien):
3706	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3707	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3708	Osizers.append(orien)
3709	data['testRBObj']['Sizers']['Osizers'] = Osizers
3710	mainSizer.Add(OriSizer)
3711	mainSizer.Add((5,5),0)
3712	RefSizer = wx.FlexGridSizer(1,7,5,5)
3713	if len(atomData):
3714	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3715	for i in [0,1,2]:
3716	choice = ['',]+atNames[i].keys()
3717	choice.sort()
3718	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3719	atPick = wx.ComboBox(RigidBodies,-1,value='',
3720	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3721	if i:
3722	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3723	else:
3724	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3725	Indx[atPick.GetId()] = i
3726	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3727	mainSizer.Add(RefSizer)
3728	mainSizer.Add((5,5),0)
3729	if Torsions:
3730	AtNames = data['testRBObj']['AtNames']
3731	rbAtTypes = data['testRBObj']['rbAtTypes']
3732	rbSeq = RBData['Residue'][rbId]['rbSeq']
3733	TorSizer = wx.FlexGridSizer(1,4)
3734	TorSizer.AddGrowableCol(1,1)
3735	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3736	torName = ''
3737	for item in [seq[0],seq[1],seq[3][0]]:
3738	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3739	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3740	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3741	torSlide.SetRange(0,3600)
3742	torSlide.SetValue(int(torsion[0]*10.))
3743	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3744	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3745	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3746	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3747	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3748	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3749	Indx[torSlide.GetId()] = [t,ang]
3750	Indx[ang.GetId()] = [t,torSlide]
3751	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3752	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3753	else:
3754	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3755	else:
3756	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3757	mainSizer.Add((5,5),0)
3758	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3759	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3760	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3761	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3762	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3763	topSizer.Add((5,5),0)
3764	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3765	mainSizer.Add(topSizer)
3766
3767	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3768	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3769	OkBtn.Enable(False)
3770	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3771	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3772	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3773	btnSizer.Add((20,20),1)
3774	btnSizer.Add(OkBtn)
3775	btnSizer.Add(CancelBtn)
3776	btnSizer.Add((20,20),1)
3777	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3778	RigidBodies.SetSizer(mainSizer)
3779	Size = mainSizer.Fit(RigidBodies)
3780	Size[0] += 40
3781	Size[1] = min(max(Size[1],290) + 35,560)
3782	RigidBodies.SetSize(Size)
3783	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3784	G2frame.dataFrame.setSizePosLeft(Size)
3785	Draw()
3786
3787	def OnAutoFindResRB(event):
3788	RBData = G2frame.PatternTree.GetItemPyData(
3789	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3790	rbKeys = RBData['Residue'].keys()
3791	rbKeys.remove('AtInfo')
3792	if not len(rbKeys):
3793	print '** ERROR - no residue rigid bodies are defined **'
3794	return
3795	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3796	RBIds = dict(zip(RBNames,rbKeys))
3797	general = data['General']
3798	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3799	Atoms = data['Atoms']
3800	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3801	if 'macro' not in general['Type']:
3802	print '** ERROR - this phase is not a macromolecule **'
3803	return
3804	if not len(Atoms):
3805	print '** ERROR - this phase has no atoms **'
3806	return
3807	RBObjs = []
3808	cx,ct = general['AtomPtrs'][:2]
3809	iatm = 0
3810	wx.BeginBusyCursor()
3811	try:
3812	while iatm < len(Atoms):
3813	atom = Atoms[iatm]
3814	res = atom[1].strip()
3815	numChain = ' %s %s'%(atom[0],atom[2])
3816	if res not in RBIds or atom[ct-1] == 'OXT':
3817	iatm += 1
3818	continue #skip for OXT, water molecules, etc.
3819	rbRes = RBData['Residue'][RBIds[res]]
3820	rbRef = rbRes['rbRef']
3821	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3822	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3823	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3824	rbAtoms = []
3825	rbIds = []
3826	for iratm in range(len(rbRes['atNames'])):
3827	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3828	rbIds.append(Atoms[iatm][20])
3829	iatm += 1 #puts this at beginning of next residue?
3830	Orig = rbAtoms[rbRef[0]]
3831	rbObj['RBId'] = RBIds[res]
3832	rbObj['Ids'] = rbIds
3833	rbObj['Orig'] = [Orig,False]
3834	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3835	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3836	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3837	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3838	VCC = np.cross(VAR,VAC)
3839	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3840	VAR = G2mth.prodQVQ(QuatA,VAR)
3841	VBR = G2mth.prodQVQ(QuatA,VBR)
3842	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3843	QuatC = G2mth.prodQQ(QuatB,QuatA)
3844	rbObj['Orient'] = [QuatC,' ']
3845	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3846	SXYZ = []
3847	TXYZ = []
3848	rbObj['Torsions'] = []
3849	for i,xyz in enumerate(rbRes['rbXYZ']):
3850	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3851	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3852	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3853	VBR = SXYZ[Oatm]-SXYZ[Patm]
3854	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3855	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3856	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3857	ang = 180.*D/np.pi
3858	rbObj['Torsions'].append([ang,False])
3859	for ride in Riders:
3860	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3861	rbRes['useCount'] += 1
3862	RBObjs.append(rbObj)
3863	data['RBModels']['Residue'] = RBObjs
3864	for RBObj in RBObjs:
3865	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3866	for i,id in enumerate(RBObj['Ids']):
3867	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3868	finally:
3869	wx.EndBusyCursor()
3870	wx.CallAfter(FillRigidBodyGrid,True)
3871
3872	def OnRBRemoveAll(event):
3873	data['RBModels']['Residue'] = []
3874	data['RBModels']['Vector'] = []
3875	RBData = G2frame.PatternTree.GetItemPyData(
3876	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3877	for RBType in ['Vector','Residue']:
3878	for rbId in RBData[RBType]:
3879	RBData[RBType][rbId]['useCount'] = 0
3880	FillRigidBodyGrid(True)
3881
3882	def OnGlobalResRBRef(event):
3883	RBObjs = data['RBModels']['Residue']
3884	names = ['Origin','Orient. angle','Full Orient.']
3885	nTor = 0
3886	for rbObj in RBObjs:
3887	nTor = max(nTor,len(rbObj['Torsions']))
3888	names += ['Torsion '+str(i) for i in range(nTor)]
3889	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3890	if dlg.ShowModal() == wx.ID_OK:
3891	sel = dlg.GetSelections()
3892	parms = []
3893	for x in sel:
3894	parms.append(names[x])
3895	wx.BeginBusyCursor()
3896	try:
3897	for rbObj in RBObjs:
3898	if 'Origin' in parms:
3899	rbObj['Orig'][1] = True
3900	else:
3901	rbObj['Orig'][1] = False
3902	if 'Full Orient.' in parms:
3903	rbObj['Orient'][1] = 'AV'
3904	elif 'Orient. angle' in parms:
3905	rbObj['Orient'][1] = 'A'
3906	else:
3907	rbObj['Orient'][1] = ' '
3908	for i in range(len(rbObj['Torsions'])):
3909	if 'Torsion '+str(i) in parms:
3910	rbObj['Torsions'][i][1] = True
3911	else:
3912	rbObj['Torsions'][i][1] = False
3913	finally:
3914	wx.EndBusyCursor()
3915	FillRigidBodyGrid()
3916
3917	################################################################################
3918	##### MC/SA routines
3919	################################################################################
3920
3921	def UpdateMCSA(refresh=True):
3922	Indx = {}
3923
3924	def OnPosRef(event):
3925	Obj = event.GetEventObject()
3926	model,item,ix = Indx[Obj.GetId()]
3927	model[item][1][ix] = Obj.GetValue()
3928
3929	def OnPosVal(event):
3930	Obj = event.GetEventObject()
3931	model,item,ix = Indx[Obj.GetId()]
3932	try:
3933	model[item][0][ix] = float(Obj.GetValue())
3934	except ValueError:
3935	pass
3936	Obj.SetValue("%.4f"%(model[item][0][ix]))
3937	G2plt.PlotStructure(G2frame,data)
3938
3939	def OnPosRange(event):
3940	Obj = event.GetEventObject()
3941	model,item,ix = Indx[Obj.GetId()]
3942	Range = Obj.GetValue().split()
3943	try:
3944	rmin,rmax = [float(Range[i]) for i in range(2)]
3945	if rmin >= rmax:
3946	raise ValueError
3947	except (ValueError,IndexError):
3948	rmin,rmax = model[item][2][ix]
3949	model[item][2][ix] = [rmin,rmax]
3950	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
3951
3952	def atomSizer(model):
3953
3954	atomsizer = wx.FlexGridSizer(1,7,5,5)
3955	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
3956	for ix,item in enumerate(['x','y','z']):
3957	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
3958	posRef.SetValue(model['Pos'][1][ix])
3959	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
3960	Indx[posRef.GetId()] = [model,'Pos',ix]
3961	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
3962	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
3963	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
3964	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
3965	Indx[posVal.GetId()] = [model,'Pos',ix]
3966	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
3967	atomsizer.Add((5,5),0)
3968	for ix,item in enumerate(['x','y','z']):
3969	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
3970	rmin,rmax = model['Pos'][2][ix]
3971	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
3972	Indx[posRange.GetId()] = [model,'Pos',ix]
3973	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
3974	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
3975	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
3976	return atomsizer
3977
3978	def rbSizer(model):
3979
3980	def OnOrVar(event):
3981	Obj = event.GetEventObject()
3982	model = Indx[Obj.GetId()]
3983	model['Ovar'] = Obj.GetValue()
3984
3985	def OnOriVal(event):
3986	Obj = event.GetEventObject()
3987	model,ix = Indx[Obj.GetId()]
3988	A,V = G2mth.Q2AVdeg(model['Ori'][0])
3989	# V = np.inner(Bmat,V)
3990	if ix:
3991	Anew = A
3992	Vec = Obj.GetValue().split()
3993	try:
3994	Vnew = [float(Vec[i]) for i in range(3)]
3995	except ValueError:
3996	Vnew = V
3997	else:
3998	Vnew = V
3999	try:
4000	Anew = float(Obj.GetValue())
4001	except ValueError:
4002	Anew = A
4003	# V = np.inner(Amat,V)
4004	Q = G2mth.AVdeg2Q(Anew,Vnew)
4005	model['Ori'][0] = Q
4006	G2plt.PlotStructure(G2frame,data)
4007	UpdateMCSA()
4008
4009	def OnMolCent(event):
4010	Obj = event.GetEventObject()
4011	model = Indx[Obj.GetId()]
4012	model['MolCent'][1] = Obj.GetValue()
4013	if model['MolCent'][1]:
4014	G2mth.SetMolCent(model,RBData)
4015	G2plt.PlotStructure(G2frame,data)
4016
4017	rbsizer = wx.BoxSizer(wx.VERTICAL)
4018	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4019	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4020	for ix,item in enumerate(['x','y','z']):
4021	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4022	posRef.SetValue(model['Pos'][1][ix])
4023	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4024	Indx[posRef.GetId()] = [model,'Pos',ix]
4025	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4026	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4027	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4028	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4029	Indx[posVal.GetId()] = [model,'Pos',ix]
4030	rbsizer1.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4031	molcent = wx.CheckBox(MCSA,-1,label=' Use mol. center? ')
4032	molcent.SetValue(model['MolCent'][1])
4033	molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
4034	Indx[molcent.GetId()] = model
4035	rbsizer1.Add(molcent,0,wx.ALIGN_CENTER_VERTICAL)
4036	for ix,item in enumerate(['x','y','z']):
4037	rbsizer1.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4038	rmin,rmax = model['Pos'][2][ix]
4039	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4040	Indx[posRange.GetId()] = [model,'Pos',ix]
4041	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4042	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4043	rbsizer1.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4044
4045	rbsizer2 = wx.FlexGridSizer(1,6,5,5)
4046	Orien,OrienV = G2mth.Q2AVdeg(model['Ori'][0])
4047	Ori = [Orien,]+list(OrienV)
4048	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4049	angVal = wx.TextCtrl(MCSA,-1,'%.5f'%(Ori[0]),style=wx.TE_PROCESS_ENTER)
4050	angVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4051	angVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4052	Indx[angVal.GetId()] = [model,0]
4053	rbsizer2.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
4054	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4055	vecVal = wx.TextCtrl(MCSA,-1,'%.3f %.3f %.3f'%(Ori[1],Ori[2],Ori[3]),style=wx.TE_PROCESS_ENTER)
4056	vecVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4057	vecVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4058	Indx[vecVal.GetId()] = [model,1]
4059	rbsizer2.Add(vecVal,0,wx.ALIGN_CENTER_VERTICAL)
4060	rbsizer2.Add(wx.StaticText(MCSA,-1,' Vary? '),0,wx.ALIGN_CENTER_VERTICAL)
4061	choice = [' ','A','AV']
4062	orvar = wx.ComboBox(MCSA,-1,value=model['Ovar'],choices=choice,
4063	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
4064	orvar.Bind(wx.EVT_COMBOBOX, OnOrVar)
4065	Indx[orvar.GetId()] = model
4066	rbsizer2.Add(orvar,0,wx.ALIGN_CENTER_VERTICAL)
4067	rbsizer2.Add(wx.StaticText(MCSA,-1,' Range: Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4068	Rge = model['Ori'][2]
4069	angRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(Rge[0][0],Rge[0][1]),style=wx.TE_PROCESS_ENTER)
4070	Indx[angRange.GetId()] = [model,'Ori',0]
4071	angRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4072	angRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4073	rbsizer2.Add(angRange,0,wx.ALIGN_CENTER_VERTICAL)
4074	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4075	for io,item in enumerate(['Oi','Oj','Ok']):
4076	rmin,rmax = Rge[io+1]
4077	vecRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f '%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4078	Indx[vecRange.GetId()] = [model,'Ori',io+1]
4079	vecRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4080	vecRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4081	rbsizer2.Add(vecRange,0,wx.ALIGN_CENTER_VERTICAL)
4082	rbsizer.Add(rbsizer1)
4083	rbsizer.Add(rbsizer2)
4084	if model['Type'] == 'Residue':
4085	rbsizer3 = wx.FlexGridSizer(1,8,5,5)
4086	for it,tor in enumerate(model['Tor'][0]):
4087	name = 'Tor('+str(it)+')'
4088	torRef = wx.CheckBox(MCSA,-1,label=' %s: '%(name))
4089	torRef.SetValue(model['Tor'][1][it])
4090	torRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4091	Indx[torRef.GetId()] = [model,'Tor',it]
4092	rbsizer3.Add(torRef,0,wx.ALIGN_CENTER_VERTICAL)
4093	torVal = wx.TextCtrl(MCSA,-1,'%.4f'%(tor),style=wx.TE_PROCESS_ENTER)
4094	torVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4095	torVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4096	Indx[torVal.GetId()] = [model,'Tor',it]
4097	rbsizer3.Add(torVal,0,wx.ALIGN_CENTER_VERTICAL)
4098