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source: trunk/GSASIIphsGUI.py @ 912

Last change on this file since 912 was 912, checked in by toby, 10 years ago
Change phase data window so that user resize is tracked and saved; reorder G2phsGUI code to be easier to follow; lots more sphinx documentation
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-05-16 20:40:25 +0000 (Thu, 16 May 2013) $
5	# $Author: toby $
6	# $Revision: 912 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 912 2013-05-16 20:40:25Z toby $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	=========================
13	Module to create the GUI for display of phase information
14	in the data display window when a phase is selected.
15	(pages displayed in response to some phase tabs are done in other modules,
16	such as GSASIIddata.)
17
18	'''
19	import wx
20	import wx.grid as wg
21	import wx.lib.gridmovers as wgmove
22	import wx.wizard as wz
23	import matplotlib as mpl
24	import math
25	import copy
26	import time
27	import sys
28	import random as ran
29	import cPickle
30	import GSASIIpath
31	GSASIIpath.SetVersionNumber("$Revision: 912 $")
32	import GSASIIlattice as G2lat
33	import GSASIIspc as G2spc
34	import GSASIIElem as G2elem
35	import GSASIIElemGUI as G2elemGUI
36	import GSASIIddataGUI as G2ddG
37	import GSASIIplot as G2plt
38	import GSASIIgrid as G2gd
39	import GSASIIIO as G2IO
40	import GSASIIstruct as G2str
41	import GSASIImath as G2mth
42	import GSASIIpwd as G2pwd
43	import numpy as np
44	import numpy.linalg as nl
45	import numpy.ma as ma
46
47	VERY_LIGHT_GREY = wx.Colour(235,235,235)
48	WHITE = wx.Colour(255,255,255)
49	BLACK = wx.Colour(0,0,0)
50	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
51	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
52	# trig functions in degrees
53	sind = lambda x: np.sin(x*np.pi/180.)
54	tand = lambda x: np.tan(x*np.pi/180.)
55	cosd = lambda x: np.cos(x*np.pi/180.)
56	asind = lambda x: 180.*np.arcsin(x)/np.pi
57	acosd = lambda x: 180.*np.arccos(x)/np.pi
58
59
60	def UpdatePhaseData(G2frame,Item,data,oldPage):
61	'''Create the data display window contents when a phase is clicked on
62	in the man (data tree) window.
63	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
64	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
65	when a tree item is selected.
66
67	:param wx.frame G2frame: the main GSAS-II frame object
68
69	:param wx.TreeItemId Item: the tree item that was selected
70
71	:param dict data: all the information on the phase in a dictionary
72
73	:param int oldPage: This sets a tab to select when moving
74	from one phase to another, in which case the same tab is selected
75	to display first. This is set only when the previous data tree
76	selection is a phase, if not the value is None. The default action
77	is to bring up the General tab.
78
79	'''
80
81	#patch
82	if 'RBModels' not in data:
83	data['RBModels'] = {}
84	#end patch
85
86	global rbAtmDict
87	rbAtmDict = {}
88	if G2frame.dataDisplay:
89	G2frame.dataDisplay.Destroy()
90	PhaseName = G2frame.PatternTree.GetItemText(Item)
91	G2gd.SetDataMenuBar(G2frame)
92	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
93	G2frame.dataFrame.CreateStatusBar()
94	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
95
96	def SetupGeneral():
97	generalData = data['General']
98	atomData = data['Atoms']
99	generalData['AtomTypes'] = []
100	generalData['Isotopes'] = {}
101	# various patches
102	if 'Isotope' not in generalData:
103	generalData['Isotope'] = {}
104	if 'Data plot type' not in generalData:
105	generalData['Data plot type'] = 'Mustrain'
106	if 'POhkl' not in generalData:
107	generalData['POhkl'] = [0,0,1]
108	if 'Map' not in generalData:
109	generalData['Map'] = mapDefault
110	if 'Flip' not in generalData:
111	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
112	'k-factor':0.1,'k-Max':20.}
113	if 'doPawley' not in generalData:
114	generalData['doPawley'] = False
115	if 'Pawley dmin' not in generalData:
116	generalData['Pawley dmin'] = 1.0
117	if 'Pawley neg wt' not in generalData:
118	generalData['Pawley neg wt'] = 0.0
119	if 'MCSA controls' not in generalData:
120	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.0,0.001,0.90,1000],
121	'dmin':2.0,'Algolrithm':'Normal','Jump coeff':[0.95,0.5]} #'Normal','Random jump','Tremayne jump'
122	# end of patches
123	generalData['NoAtoms'] = {}
124	generalData['BondRadii'] = []
125	generalData['AngleRadii'] = []
126	generalData['vdWRadii'] = []
127	generalData['AtomMass'] = []
128	generalData['Color'] = []
129	generalData['Mydir'] = G2frame.dirname
130	cx,ct,cs,cia = [3,1,7,9]
131	if generalData['Type'] =='macromolecular':
132	cx,ct,cs,cia = [6,4,10,12]
133	generalData['AtomPtrs'] = [cx,ct,cs,cia]
134	for atom in atomData:
135	atom[ct] = atom[ct].lower().capitalize() #force to standard form
136	if generalData['AtomTypes'].count(atom[ct]):
137	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
138	elif atom[ct] != 'UNK':
139	Info = G2elem.GetAtomInfo(atom[ct])
140	generalData['AtomTypes'].append(atom[ct])
141	generalData['Z'] = Info['Z']
142	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
143	generalData['BondRadii'].append(Info['Drad'])
144	generalData['AngleRadii'].append(Info['Arad'])
145	generalData['vdWRadii'].append(Info['Vdrad'])
146	if atom[ct] in generalData['Isotope']:
147	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
148	else:
149	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
150	generalData['AtomMass'].append(Info['Mass'])
151	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
152	generalData['Color'].append(Info['Color'])
153	F000X = 0.
154	F000N = 0.
155	for i,elem in enumerate(generalData['AtomTypes']):
156	F000X += generalData['NoAtoms'][elem]*generalData['Z']
157	isotope = generalData['Isotope'][elem]
158	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
159	generalData['F000X'] = F000X
160	generalData['F000N'] = F000N
161
162
163	################################################################################
164	##### General phase routines
165	################################################################################
166
167	def UpdateGeneral():
168	'''Draw the controls for the General phase data subpage
169	'''
170
171	""" This is the default dictionary structure for phase data
172	(taken from GSASII.py)
173	'General':{
174	'Name':PhaseName
175	'Type':'nuclear'
176	'SGData':SGData
177	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
178	'AtomPtrs':[]
179	'Histogram list':['',]
180	'Pawley dmin':1.0,
181	'Pawley neg wt':0.0}
182	'Atoms':[]
183	'Drawing':{}
184	"""
185	# UpdateGeneral execution starts here
186	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
187	SetupGeneral()
188	generalData = data['General']
189	Map = generalData['Map']
190	Flip = generalData['Flip']
191	MCSA = generalData['MCSA controls']
192	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
193	# UpdateGeneral execution continues below
194
195	def NameSizer():
196	def OnPhaseName(event):
197	oldName = generalData['Name']
198	generalData['Name'] = NameTxt.GetValue()
199	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
200	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
201	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
202	#Hmm, need to change phase name key in Reflection Lists for each histogram
203
204	def OnPhaseType(event):
205	if not generalData['AtomTypes']: #can change only if no atoms!
206	generalData['Type'] = TypeTxt.GetValue()
207	wx.CallAfter(UpdateGeneral)
208	else:
209	TypeTxt.SetValue(generalData['Type'])
210
211	def OnSpaceGroup(event):
212	SpcGp = SGTxt.GetValue()
213	SGErr,SGData = G2spc.SpcGroup(SpcGp)
214	# try a lookup on the user-supplied name
215	if SGErr:
216	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
217	if SpGrpNorm:
218	E,SGData = G2spc.SpcGroup(SpGrpNorm)
219	if not E: SGErr = False
220	if SGErr:
221	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
222	SGTxt.SetValue(generalData['SGData']['SpGrp'])
223	msg = 'Space Group Error'
224	Style = wx.ICON_EXCLAMATION
225	else:
226	text = G2spc.SGPrint(SGData)
227	generalData['SGData'] = SGData
228	msg = 'Space Group Information'
229	Style = wx.ICON_INFORMATION
230	Text = ''
231	for line in text:
232	Text += line+'\n'
233	wx.MessageBox(Text,caption=msg,style=Style)
234	# dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc.
235	wx.CallAfter(UpdateGeneral)
236
237	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
238	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
239	NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
240	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
241	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
242	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
243	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
244	TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=phaseTypes,
245	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
246	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
247	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
248	nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
249	SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
250	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
251	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
252	return nameSizer
253
254	def CellSizer():
255
256	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
257	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
258	[['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])],
259	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
260	[True,True,True,False],[0,1,2,0])],
261	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
262	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
263	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
264	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
265	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
266	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
267	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
268	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
269	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
270
271	def OnCellRef(event):
272	generalData['Cell'][0] = cellRef.GetValue()
273
274	def OnCellChange(event):
275	SGData = generalData['SGData']
276	laue = SGData['SGLaue']
277	if laue == '2/m':
278	laue += SGData['SGUniq']
279	cell = generalData['Cell']
280	Obj = event.GetEventObject()
281	ObjId = cellList.index(Obj.GetId())
282	try:
283	value = max(1.0,float(Obj.GetValue()))
284	except ValueError:
285	if ObjId < 3: #bad cell edge - reset
286	value = controls[6+ObjId]
287	else: #bad angle
288	value = 90.
289	if laue in ['m3','m3m']:
290	cell[1] = cell[2] = cell[3] = value
291	cell[4] = cell[5] = cell[6] = 90.0
292	Obj.SetValue("%.5f"%(cell[1]))
293	elif laue in ['3R','3mR']:
294	if ObjId == 0:
295	cell[1] = cell[2] = cell[3] = value
296	Obj.SetValue("%.5f"%(cell[1]))
297	else:
298	cell[4] = cell[5] = cell[6] = value
299	Obj.SetValue("%.5f"%(cell[4]))
300	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
301	cell[4] = cell[5] = 90.
302	cell[6] = 120.
303	if laue in ['4/m','4/mmm']:
304	cell[6] = 90.
305	if ObjId == 0:
306	cell[1] = cell[2] = value
307	Obj.SetValue("%.5f"%(cell[1]))
308	else:
309	cell[3] = value
310	Obj.SetValue("%.5f"%(cell[3]))
311	elif laue in ['mmm']:
312	cell[ObjId+1] = value
313	cell[4] = cell[5] = cell[6] = 90.
314	Obj.SetValue("%.5f"%(cell[ObjId+1]))
315	elif laue in ['2/m'+'a']:
316	cell[5] = cell[6] = 90.
317	if ObjId != 3:
318	cell[ObjId+1] = value
319	Obj.SetValue("%.5f"%(cell[ObjId+1]))
320	else:
321	cell[4] = value
322	Obj.SetValue("%.3f"%(cell[4]))
323	elif laue in ['2/m'+'b']:
324	cell[4] = cell[6] = 90.
325	if ObjId != 3:
326	cell[ObjId+1] = value
327	Obj.SetValue("%.5f"%(cell[ObjId+1]))
328	else:
329	cell[5] = value
330	Obj.SetValue("%.3f"%(cell[5]))
331	elif laue in ['2/m'+'c']:
332	cell[5] = cell[6] = 90.
333	if ObjId != 3:
334	cell[ObjId+1] = value
335	Obj.SetValue("%.5f"%(cell[ObjId+1]))
336	else:
337	cell[6] = value
338	Obj.SetValue("%.3f"%(cell[6]))
339	else:
340	cell[ObjId+1] = value
341	if ObjId < 3:
342	Obj.SetValue("%.5f"%(cell[1+ObjId]))
343	else:
344	Obj.SetValue("%.3f"%(cell[1+ObjId]))
345	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
346	volVal.SetValue("%.3f"%(cell[7]))
347	density,mattCoeff = G2mth.getDensity(generalData)
348	if denSizer:
349	denSizer[1].SetValue('%.3f'%(density))
350	if denSizer[2]:
351	denSizer[2].SetValue('%.3f'%(mattCoeff))
352	generalData['Cell'] = cell
353
354	cell = generalData['Cell']
355	laue = generalData['SGData']['SGLaue']
356	if laue == '2/m':
357	laue += generalData['SGData']['SGUniq']
358	for cellGUI in cellGUIlist:
359	if laue in cellGUI[0]:
360	useGUI = cellGUI
361	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
362	if PWDR:
363	cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:')
364	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
365	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
366	cellRef.SetValue(cell[0])
367	cellList = []
368	for txt,fmt,ifEdit,Id in useGUI[2]:
369	cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
370	if ifEdit: #a,b,c,etc.
371	cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])),
372	style=wx.TE_PROCESS_ENTER)
373	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
374	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
375	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
376	cellList.append(cellVal.GetId())
377	else: #volume
378	volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY)
379	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
380	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
381	return cellSizer
382
383	def ElemSizer():
384
385	def OnIsotope(event):
386	Obj = event.GetEventObject()
387	item = Indx[Obj.GetId()]
388	isotope = Obj.GetValue()
389	generalData['Isotope'][item] = isotope
390	indx = generalData['AtomTypes'].index(item)
391	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
392	density,mattCoeff = G2mth.getDensity(generalData)
393	denSizer[1].SetValue('%.3f'%(density))
394	if denSizer[2]:
395	denSizer[2].SetValue('%.3f'%(mattCoeff))
396
397	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
398	elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
399	for elem in generalData['AtomTypes']:
400	typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY)
401	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
402	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
403	elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
404	for elem in generalData['AtomTypes']:
405	choices = generalData['Isotopes'][elem].keys()
406	isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices,
407	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
408	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
409	Indx[isoSel.GetId()] = elem
410	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
411	elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
412	for elem in generalData['AtomTypes']:
413	numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]),
414	style=wx.TE_READONLY)
415	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
416	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
417	elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
418	for wt in generalData['AtomMass']:
419	wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY)
420	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
421	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
422	elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
423	for rad in generalData['BondRadii']:
424	bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
425	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
426	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
427	elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
428	for rad in generalData['AngleRadii']:
429	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
430	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
431	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
432	elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
433	for rad in generalData['vdWRadii']:
434	elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY)
435	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
436	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
437	elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
438	for R,G,B in generalData['Color']:
439	colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY)
440	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
441	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
442	return elemSizer
443
444	def DenSizer():
445
446	mass = G2mth.getMass(generalData)
447	density,mattCoeff = G2mth.getDensity(generalData)
448	denSizer = wx.BoxSizer(wx.HORIZONTAL)
449	denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
450	denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY)
451	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
452	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
453	mattTxt = None
454	if generalData['Type'] == 'macromolecular' and mass > 0.0:
455	denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '),
456	0,wx.ALIGN_CENTER_VERTICAL)
457	mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
458	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
459	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
460	return denSizer,denTxt,mattTxt
461
462	def PawleySizer():
463
464	def OnPawleyRef(event):
465	generalData['doPawley'] = pawlRef.GetValue()
466
467	def OnPawleyVal(event):
468	try:
469	dmin = float(pawlVal.GetValue())
470	if 0.25 <= dmin <= 20.:
471	generalData['Pawley dmin'] = dmin
472	except ValueError:
473	pass
474	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
475
476	def OnPawleyNegWt(event):
477	try:
478	wt = float(pawlNegWt.GetValue())
479	if 0. <= wt <= 1.:
480	generalData['Pawley neg wt'] = wt
481	except ValueError:
482	pass
483	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
484
485	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
486	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
487	pawlRef = wx.CheckBox(dataDisplay,-1,label=' Do Pawley refinement?')
488	pawlRef.SetValue(generalData['doPawley'])
489	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
490	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
491	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
492	pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
493	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
494	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
495	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
496	pawleySizer.Add(wx.StaticText(dataDisplay,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
497	pawlNegWt = wx.TextCtrl(dataDisplay,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
498	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
499	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
500	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
501	return pawleySizer
502
503	def MapSizer():
504
505	def OnMapType(event):
506	Map['MapType'] = mapType.GetValue()
507
508	def OnRefList(event):
509	Map['RefList'] = refList.GetValue()
510
511	def OnResVal(event):
512	try:
513	res = float(mapRes.GetValue())
514	if 0.25 <= res <= 20.:
515	Map['Resolution'] = res
516	except ValueError:
517	pass
518	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
519
520	def OnCutOff(event):
521	try:
522	res = float(cutOff.GetValue())
523	if 10.0 <= res <= 100.:
524	Map['cutOff'] = res
525	except ValueError:
526	pass
527	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
528
529	#patch
530	if 'cutOff' not in Map:
531	Map['cutOff'] = 100.0
532	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
533	refList = data['Histograms'].keys()
534	if not generalData['AtomTypes']:
535	mapTypes = ['Patterson',]
536	Map['MapType'] = 'Patterson'
537	mapSizer = wx.BoxSizer(wx.VERTICAL)
538	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
539	lineSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
540	mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes,
541	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
542	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
543	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
544	lineSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
545	refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList,
546	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
547	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
548	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
549	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
550	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
551	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
552	mapRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
553	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
554	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
555	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
556	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
557	cutOff = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
558	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
559	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
560	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
561	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
562	return mapSizer
563
564	def FlipSizer():
565	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
566
567	def OnRefList(event):
568	Flip['RefList'] = refList.GetValue()
569
570	def OnNormElem(event):
571	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
572	if PE.ShowModal() == wx.ID_OK:
573	Flip['Norm element'] = PE.Elem.strip()
574	normElem.SetLabel(Flip['Norm element'])
575	PE.Destroy()
576
577	def OnResVal(event):
578	try:
579	res = float(flipRes.GetValue())
580	if 0.25 <= res <= 20.:
581	Flip['Resolution'] = res
582	except ValueError:
583	pass
584	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
585
586	def OnkFactor(event):
587	try:
588	res = float(kFactor.GetValue())
589	if 0.1 <= res <= 1.2:
590	Flip['k-factor'] = res
591	except ValueError:
592	pass
593	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
594
595	def OnkMax(event):
596	try:
597	res = float(kMax.GetValue())
598	if res >= 10.:
599	Flip['k-Max'] = res
600	except ValueError:
601	pass
602	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
603
604	refList = data['Histograms'].keys()
605	flipSizer = wx.BoxSizer(wx.VERTICAL)
606	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
607	lineSizer.Add(wx.StaticText(dataDisplay,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
608	refList = wx.ComboBox(dataDisplay,-1,value=Flip['RefList'],choices=refList,
609	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
610	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
611	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
612	lineSizer.Add(wx.StaticText(dataDisplay,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
613	normElem = wx.Button(dataDisplay,label=Flip['Norm element'],style=wx.TE_READONLY)
614	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
615	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
616	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
617	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
618	line2Sizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
619	flipRes = wx.TextCtrl(dataDisplay,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
620	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
621	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
622	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
623	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
624	kFactor = wx.TextCtrl(dataDisplay,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
625	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
626	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
627	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
628	line2Sizer.Add(wx.StaticText(dataDisplay,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
629	kMax = wx.TextCtrl(dataDisplay,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
630	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
631	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
632	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
633	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
634	return flipSizer
635
636	def MCSASizer():
637	Ind = {}
638
639	def OnRefList(event):
640	MCSA['Data source'] = refList.GetValue()
641
642	def OnDmin(event):
643	try:
644	val = float(dmin.GetValue())
645	if 1.0 <= val < 5.0:
646	MCSA['dmin'] = val
647	except ValueError:
648	pass
649	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
650
651	def OnAlist(event):
652	MCSA['Algolrithm'] = Alist.GetValue()
653	if 'Tremayne' in MCSA['Algolrithm']:
654	wx.CallAfter(UpdateGeneral)
655
656	def OnAjump(event):
657	Obj = event.GetEventObject()
658	ind = Indx[Obj.GetId()]
659	try:
660	val = float(Obj.GetValue())
661	if .0 <= val <= 1.0:
662	MCSA['Jump coeff'][ind] = val
663	except ValueError:
664	pass
665	Obj.SetValue("%.3f"%(MCSA['Jump coeff'][ind])) #reset in case of error
666
667	def OnAnneal(event):
668	Obj = event.GetEventObject()
669	ind,fmt = Indx[Obj.GetId()]
670	if ind < 3:
671	try:
672	val = float(Obj.GetValue())
673	if .0 <= val:
674	MCSA['Annealing'][ind] = val
675	except ValueError:
676	pass
677	else:
678	try:
679	val = int(Obj.GetValue())
680	if 1 <= val:
681	MCSA['Annealing'][3] = val
682	except ValueError:
683	pass
684
685	Obj.SetValue(fmt%(MCSA['Annealing'][ind])) #reset in case of error
686
687	refList = []
688	if len(data['Pawley ref']):
689	refList = ['Pawley reflections']
690	for item in data['Histograms'].keys():
691	if 'HKLF' in item:
692	refList.append(item)
693	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
694	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
695	lineSizer.Add(wx.StaticText(dataDisplay,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
696	refList = wx.ComboBox(dataDisplay,-1,value=MCSA['Data source'],choices=refList,
697	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
698	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
699	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
700	lineSizer.Add(wx.StaticText(dataDisplay,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
701	dmin = wx.TextCtrl(dataDisplay,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
702	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
703	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
704	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
705	mcsaSizer.Add(lineSizer)
706	mcsaSizer.Add((5,5),)
707	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
708	Achoice = ['Normal','Random jump','Tremayne jump']
709	line2Sizer.Add(wx.StaticText(dataDisplay,label=' MC/SA algorithm: '),0,wx.ALIGN_CENTER_VERTICAL)
710	Alist = wx.ComboBox(dataDisplay,-1,value=MCSA['Algolrithm'],choices=Achoice,
711	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
712	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
713	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
714	if 'Tremayne' in MCSA['Algolrithm']:
715	for i,name in enumerate([' A-jump: ',' B-jump: ']):
716	line2Sizer.Add(wx.StaticText(dataDisplay,label=name),0,wx.ALIGN_CENTER_VERTICAL)
717	Ajump = wx.TextCtrl(dataDisplay,-1,value='%.3f'%(MCSA['Jump coeff'][i]),style=wx.TE_PROCESS_ENTER)
718	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
719	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
720	Indx[Ajump.GetId()] = i
721	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
722	mcsaSizer.Add(line2Sizer)
723	mcsaSizer.Add((5,5),)
724	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
725	line3Sizer.Add(wx.StaticText(dataDisplay,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
726	names = [' Start temp: ',' Final temp: ',' Slope: ',' No. trials: ']
727	fmts = ['%.1f','%.5f','%.2f','%d']
728	for i,[name,fmt] in enumerate(zip(names,fmts)):
729	line3Sizer.Add(wx.StaticText(dataDisplay,label=name),0,wx.ALIGN_CENTER_VERTICAL)
730	anneal = wx.TextCtrl(dataDisplay,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
731	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
732	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
733	Indx[anneal.GetId()] = [i,fmt]
734	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
735	mcsaSizer.Add(line3Sizer)
736	return mcsaSizer
737
738	# UpdateGeneral execution continues here
739	General.DestroyChildren()
740	dataDisplay = wx.Panel(General)
741	mainSizer = wx.BoxSizer(wx.VERTICAL)
742	mainSizer.Add((5,5),0)
743	mainSizer.Add(NameSizer(),0)
744	mainSizer.Add((5,5),0)
745	mainSizer.Add(CellSizer(),0)
746	mainSizer.Add((5,5),0)
747
748	Indx = {}
749	denSizer = None
750	if len(generalData['AtomTypes']):
751	denSizer = DenSizer()
752	mainSizer.Add(denSizer[0])
753	mainSizer.Add((5,5),0)
754	mainSizer.Add(ElemSizer())
755	G2gd.HorizontalLine(mainSizer,dataDisplay)
756
757	mainSizer.Add(PawleySizer())
758	G2gd.HorizontalLine(mainSizer,dataDisplay)
759
760	mainSizer.Add(MapSizer())
761	G2gd.HorizontalLine(mainSizer,dataDisplay)
762
763	mainSizer.Add(FlipSizer())
764	G2gd.HorizontalLine(mainSizer,dataDisplay)
765
766	mainSizer.Add(MCSASizer())
767
768	dataDisplay.SetSizer(mainSizer)
769	if G2frame.dataFrame.PhaseUserSize is None:
770	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame) # get size needed by window
771	Size[1] += 35 #compensate for status bar
772	G2frame.dataFrame.setSizePosLeft(Size)
773	else:
774	G2frame.dataFrame.Update()
775	dataDisplay.SetSize(G2frame.dataFrame.GetClientSize())
776	G2frame.dataFrame.SetStatusText('')
777
778	################################################################################
779	##### Atom routines
780	################################################################################
781
782	def FillAtomsGrid(Atoms):
783	'''Display the contents of the Atoms tab
784	'''
785	def RefreshAtomGrid(event):
786
787	r,c = event.GetRow(),event.GetCol()
788	if r < 0 and c < 0:
789	for row in range(Atoms.GetNumberRows()):
790	Atoms.SelectRow(row,True)
791	if r < 0: #double click on col label! Change all atoms!
792	sel = -1
793	noSkip = True
794	if Atoms.GetColLabelValue(c) == 'refine':
795	Type = generalData['Type']
796	if Type in ['nuclear','macromolecular']:
797	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
798	elif Type in ['magnetic',]:
799	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
800	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
801	if dlg.ShowModal() == wx.ID_OK:
802	sel = dlg.GetSelections()
803	parms = ''
804	for x in sel:
805	parms += choice[x][0]
806	dlg.Destroy()
807	elif Atoms.GetColLabelValue(c) == 'I/A':
808	choice = ['Isotropic','Anisotropic']
809	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
810	if dlg.ShowModal() == wx.ID_OK:
811	sel = dlg.GetSelection()
812	parms = choice[sel][0]
813	dlg.Destroy()
814	elif Atoms.GetColLabelValue(c) == 'Type':
815	choice = generalData['AtomTypes']
816	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
817	if dlg.ShowModal() == wx.ID_OK:
818	sel = dlg.GetSelection()
819	parms = choice[sel]
820	noSkip = False
821	Atoms.ClearSelection()
822	for row in range(Atoms.GetNumberRows()):
823	if parms == atomData[row][c]:
824	Atoms.SelectRow(row,True)
825	dlg.Destroy()
826	SetupGeneral()
827	elif Atoms.GetColLabelValue(c) == 'residue':
828	choice = []
829	for r in range(Atoms.GetNumberRows()):
830	if str(atomData[r][c]) not in choice:
831	choice.append(str(atomData[r][c]))
832	choice.sort()
833	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
834	if dlg.ShowModal() == wx.ID_OK:
835	sel = dlg.GetSelection()
836	parms = choice[sel]
837	noSkip = False
838	Atoms.ClearSelection()
839	for row in range(Atoms.GetNumberRows()):
840	if parms == atomData[row][c]:
841	Atoms.SelectRow(row,True)
842	dlg.Destroy()
843	elif Atoms.GetColLabelValue(c) == 'res no':
844	choice = []
845	for r in range(Atoms.GetNumberRows()):
846	if str(atomData[r][c]) not in choice:
847	choice.append(str(atomData[r][c]))
848	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
849	if dlg.ShowModal() == wx.ID_OK:
850	sel = dlg.GetSelection()
851	parms = choice[sel]
852	noSkip = False
853	Atoms.ClearSelection()
854	for row in range(Atoms.GetNumberRows()):
855	if int(parms) == atomData[row][c]:
856	Atoms.SelectRow(row,True)
857	dlg.Destroy()
858	elif Atoms.GetColLabelValue(c) == 'chain':
859	choice = []
860	for r in range(Atoms.GetNumberRows()):
861	if atomData[r][c] not in choice:
862	choice.append(atomData[r][c])
863	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
864	if dlg.ShowModal() == wx.ID_OK:
865	sel = dlg.GetSelection()
866	parms = choice[sel]
867	noSkip = False
868	Atoms.ClearSelection()
869	for row in range(Atoms.GetNumberRows()):
870	if parms == atomData[row][c]:
871	Atoms.SelectRow(row,True)
872	dlg.Destroy()
873	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
874	pass #& then change all 'I' atoms
875	if sel >= 0 and noSkip:
876	ui = colLabels.index('U11')
877	us = colLabels.index('Uiso')
878	ss = colLabels.index('site sym')
879	for r in range(Atoms.GetNumberRows()):
880	ID = atomData[r][-1]
881	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
882	if parms == 'A': #'I' --> 'A'
883	Uiso = float(Atoms.GetCellValue(r,us))
884	sytsym = atomData[r][ss]
885	CSI = G2spc.GetCSuinel(sytsym)
886	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
887	atomData[r][us] = 0.0
888	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
889	for i in range(6):
890	ci = ui+i
891	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
892	if CSI[2][i]:
893	Atoms.SetCellStyle(r,ci,WHITE,False)
894	else: #'A' --> 'I'
895	Uij = atomData[r][ui:ui+6]
896	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
897	atomData[r][us] = Uiso
898	Atoms.SetCellStyle(r,us,WHITE,False)
899	for i in range(6):
900	ci = ui+i
901	atomData[r][ci] = 0.0
902	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
903	if not Atoms.IsReadOnly(r,c):
904	if Atoms.GetColLabelValue(c) == 'refine':
905	rbExcl = rbAtmDict.get(atomData[r][-1],'')
906	if rbExcl:
907	for excl in rbExcl:
908	atomData[r][c] = parms.replace(excl,'')
909	else:
910	atomData[r][c] = parms
911	else:
912	atomData[r][c] = parms
913	if 'Atoms' in data['Drawing']:
914	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
915	wx.CallAfter(Paint)
916
917	def ChangeAtomCell(event):
918
919	def chkUij(Uij,CSI): #needs to do something!!!
920	return Uij
921
922	r,c = event.GetRow(),event.GetCol()
923	if r >= 0 and c >= 0:
924	ID = atomData[r][-1]
925	if Atoms.GetColLabelValue(c) in ['x','y','z']:
926	ci = colLabels.index('x')
927	XYZ = atomData[r][ci:ci+3]
928	if None in XYZ:
929	XYZ = [0,0,0]
930	SScol = colLabels.index('site sym')
931	Mulcol = colLabels.index('mult')
932	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
933	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
934	atomData[r][SScol] = Sytsym
935	atomData[r][Mulcol] = Mult
936	if atomData[r][colLabels.index('I/A')] == 'A':
937	ui = colLabels.index('U11')
938	CSI = G2spc.GetCSuinel(Sytsym)
939	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
940	for i in range(6):
941	ci = i+ui
942	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
943	if CSI[2][i]:
944	Atoms.SetCellStyle(r,ci,WHITE,False)
945	SetupGeneral()
946	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
947	if atomData[r][c] == 'I':
948	Uij = atomData[r][c+2:c+8]
949	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
950	Atoms.SetCellStyle(r,c+1,WHITE,False)
951	Atoms.SetCellTextColour(r,c+1,BLACK)
952	for i in range(6):
953	ci = i+colLabels.index('U11')
954	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
955	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
956	atomData[r][ci] = 0.0
957	else:
958	value = atomData[r][c+1]
959	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
960	atomData[r][c+1] = 0.0
961	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
962	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
963	for i in range(6):
964	ci = i+colLabels.index('U11')
965	atomData[r][ci] = value*CSI[3][i]
966	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
967	Atoms.SetCellTextColour(r,ci,BLACK)
968	if CSI[2][i]:
969	Atoms.SetCellStyle(r,ci,WHITE,False)
970	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
971	value = atomData[r][c]
972	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
973	iUij = CSI[0][c-colLabels.index('U11')]
974	for i in range(6):
975	if iUij == CSI[0][i]:
976	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
977	elif Atoms.GetColLabelValue(c) == 'refine':
978	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
979	if 'Atoms' in data['Drawing']:
980	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
981	wx.CallAfter(Paint)
982
983	def AtomTypeSelect(event):
984	r,c = event.GetRow(),event.GetCol()
985	if Atoms.GetColLabelValue(c) == 'Type':
986	PE = G2elemGUI.PickElement(G2frame)
987	if PE.ShowModal() == wx.ID_OK:
988	if PE.Elem != 'None':
989	atomData[r][c] = PE.Elem.strip()
990	name = atomData[r][c]
991	if len(name) in [2,4]:
992	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
993	else:
994	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
995	PE.Destroy()
996	SetupGeneral()
997	wx.CallAfter(Paint)
998	value = Atoms.GetCellValue(r,c)
999	atomData[r][c] = value
1000	ID = atomData[r][-1]
1001	if 'Atoms' in data['Drawing']:
1002	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1003	SetupGeneral()
1004	else:
1005	event.Skip()
1006
1007	def RowSelect(event):
1008	r,c = event.GetRow(),event.GetCol()
1009	if not event.AltDown():
1010	Atoms.frm = -1
1011	G2frame.dataFrame.SetStatusText('')
1012	if r < 0 and c < 0:
1013	if Atoms.IsSelection():
1014	Atoms.ClearSelection()
1015	elif c < 0: #only row clicks
1016	if event.ControlDown():
1017	if r in Atoms.GetSelectedRows():
1018	Atoms.DeselectRow(r)
1019	else:
1020	Atoms.SelectRow(r,True)
1021	elif event.ShiftDown():
1022	indxs = Atoms.GetSelectedRows()
1023	Atoms.ClearSelection()
1024	ibeg = 0
1025	if indxs:
1026	ibeg = indxs[-1]
1027	for row in range(ibeg,r+1):
1028	Atoms.SelectRow(row,True)
1029	elif event.AltDown():
1030	if atomData[r][-1] in rbAtmDict:
1031	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1032	Atoms.frm = -1
1033	Atoms.ClearSelection()
1034	else:
1035	if Atoms.frm < 0: #pick atom to be moved
1036	Atoms.frm = r
1037	Atoms.SelectRow(r,True)
1038	n = colLabels.index('Name')
1039	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1040	else: #move it
1041	item = atomData.pop(Atoms.frm)
1042	atomData.insert(r,item)
1043	Atoms.frm = -1
1044	G2frame.dataFrame.SetStatusText('')
1045	wx.CallAfter(Paint)
1046	else:
1047	Atoms.ClearSelection()
1048	Atoms.SelectRow(r,True)
1049
1050	def ChangeSelection(event):
1051	r,c = event.GetRow(),event.GetCol()
1052	if r < 0 and c < 0:
1053	Atoms.ClearSelection()
1054	if c < 0:
1055	if r in Atoms.GetSelectedRows():
1056	Atoms.DeselectRow(r)
1057	else:
1058	Atoms.SelectRow(r,True)
1059	if r < 0:
1060	if c in Atoms.GetSelectedCols():
1061	Atoms.DeselectCol(c)
1062	else:
1063	Atoms.SelectCol(c,True)
1064
1065	def Paint():
1066
1067	table = []
1068	rowLabels = []
1069	for i,atom in enumerate(atomData):
1070	table.append(atom)
1071	rowLabels.append(str(i))
1072	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1073	Atoms.SetTable(atomTable, True)
1074	Atoms.frm = -1
1075	colType = colLabels.index('Type')
1076	colR = colLabels.index('refine')
1077	colSS = colLabels.index('site sym')
1078	colX = colLabels.index('x')
1079	colIA = colLabels.index('I/A')
1080	colU11 = colLabels.index('U11')
1081	colUiso = colLabels.index('Uiso')
1082	attr = wx.grid.GridCellAttr()
1083	attr.IncRef() #fix from Jim Hester
1084	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1085	for c in range(colX,colX+3):
1086	Atoms.SetColAttr(c, attr)
1087	for i in range(colU11-1,colU11+6):
1088	Atoms.SetColSize(i,50)
1089	for row in range(Atoms.GetNumberRows()):
1090	atId = atomData[row][-1]
1091	rbExcl = rbAtmDict.get(atId,'')
1092	Atoms.SetReadOnly(row,colSS,True) #site sym
1093	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1094	if Atoms.GetCellValue(row,colIA) == 'A':
1095	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1096	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1097	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1098	for i in range(6):
1099	ci = colU11+i
1100	Atoms.SetCellTextColour(row,ci,BLACK)
1101	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1102	if CSI[2][i] and 'U' not in rbExcl:
1103	Atoms.SetCellStyle(row,ci,WHITE,False)
1104	else:
1105	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1106	Atoms.SetCellTextColour(row,colUiso,BLACK)
1107	if 'U' in rbExcl:
1108	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1109	for i in range(6):
1110	ci = colU11+i
1111	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1112	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1113	if 'X' in rbExcl:
1114	for c in range(0,colX+3):
1115	if c != colR:
1116	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1117	Atoms.AutoSizeColumns(False)
1118
1119	# FillAtomsGrid executable code starts here
1120	generalData = data['General']
1121	atomData = data['Atoms']
1122	DData = data['Drawing']
1123	resRBData = data['RBModels'].get('Residue',[])
1124	vecRBData = data['RBModels'].get('Vector',[])
1125	rbAtmDict = {}
1126	for rbObj in resRBData+vecRBData:
1127	exclList = ['X' for i in range(len(rbObj['Ids']))]
1128	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1129	if rbObj['ThermalMotion'][0] != 'None':
1130	for id in rbObj['Ids']:
1131	rbAtmDict[id] += 'U'
1132	# exclList will be 'x' or 'xu' if TLS used in RB
1133	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1134	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1135	if atomData:
1136	for item in Items:
1137	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1138	else:
1139	for item in Items:
1140	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1141	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1142	if 'showABC' in data['Drawing']:
1143	for item in Items:
1144	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1145	else:
1146	for item in Items:
1147	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1148
1149	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1150	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1151	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1152	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1153	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1154	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1155	if generalData['Type'] == 'magnetic':
1156	colLabels += ['Mx','My','Mz']
1157	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1158	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1159	elif generalData['Type'] == 'macromolecular':
1160	colLabels = ['res no','residue','chain'] + colLabels
1161	Types = [wg.GRID_VALUE_STRING,
1162	wg.GRID_VALUE_CHOICE+AAchoice,
1163	wg.GRID_VALUE_STRING] + Types
1164	elif generalData['Type'] == 'modulated':
1165	Types += []
1166	colLabels += []
1167	SGData = data['General']['SGData']
1168	G2frame.dataFrame.SetStatusText('')
1169	if SGData['SGPolax']:
1170	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1171	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1172	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1173	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1174	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1175	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1176	Atoms.SetMargins(0,0)
1177	if G2frame.dataFrame.PhaseUserSize is None:
1178	G2frame.dataFrame.setSizePosLeft([700,300])
1179	else:
1180	G2frame.dataFrame.Update()
1181	Paint()
1182
1183	def OnAtomAdd(event):
1184	AtomAdd(0,0,0)
1185	FillAtomsGrid(Atoms)
1186	event.StopPropagation()
1187
1188	def OnAtomViewAdd(event):
1189	try:
1190	drawData = data['Drawing']
1191	x,y,z = drawData['viewPoint'][0]
1192	AtomAdd(x,y,z)
1193	except:
1194	AtomAdd(0,0,0)
1195	FillAtomsGrid(Atoms)
1196	event.StopPropagation()
1197
1198	def AtomAdd(x,y,z,El='H',Name='UNK'):
1199	atomData = data['Atoms']
1200	generalData = data['General']
1201	Ncol = Atoms.GetNumberCols()
1202	atId = ran.randint(0,sys.maxint)
1203	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1204	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1205	if generalData['Type'] == 'macromolecular':
1206	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1207	elif generalData['Type'] == 'nuclear':
1208	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1209	elif generalData['Type'] == 'magnetic':
1210	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1211	SetupGeneral()
1212	if 'Atoms' in data['Drawing']:
1213	DrawAtomAdd(data['Drawing'],atomData[-1])
1214	G2plt.PlotStructure(G2frame,data)
1215
1216	def OnAtomInsert(event):
1217	AtomInsert(0,0,0)
1218	FillAtomsGrid(Atoms)
1219	event.StopPropagation()
1220
1221	def OnAtomViewInsert(event):
1222	if 'Drawing' in data:
1223	drawData = data['Drawing']
1224	x,y,z = drawData['viewPoint'][0]
1225	AtomAdd(x,y,z)
1226	FillAtomsGrid(Atoms)
1227	event.StopPropagation()
1228
1229	def OnRBAppend(event): #unfinished!
1230	rbData = G2frame.PatternTree.GetItemPyData(
1231	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1232	general = data['General']
1233	atomData = data['Atoms']
1234	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
1235	rbNames = {}
1236	for rbVec in rbData['Vector']:
1237	if rbVec != 'AtInfo':
1238	rbNames[rbData['Vector'][rbVec]['RBname']] = ['Vector',rbVec]
1239	for rbRes in rbData['Residue']:
1240	if rbRes != 'AtInfo':
1241	rbNames[rbData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
1242	if not rbNames:
1243	print '** ERROR - no rigid bodies defined **'
1244	return
1245
1246	def OnAtomMove(event):
1247	drawData = data['Drawing']
1248	atomData = data['Atoms']
1249	x,y,z = drawData['viewPoint'][0]
1250	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1251	cx = colLabels.index('x')
1252	indx = Atoms.GetSelectedRows()
1253	if len(indx) != 1:
1254	print '** ERROR - only one atom can be moved **'
1255	elif atomData[indx[0]][-1] in rbAtmDict:
1256	print '** ERROR - Atoms in rigid bodies can not be moved **'
1257	else:
1258	atomData[indx[0]][cx:cx+3] = [x,y,z]
1259	SetupGeneral()
1260	FillAtomsGrid(Atoms)
1261	ID = atomData[indx[0]][-1]
1262	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1263	G2plt.PlotStructure(G2frame,data)
1264	event.StopPropagation()
1265
1266	def DrawAtomsReplaceByID(drawingData,atom,ID):
1267	IDs = [ID,]
1268	atomData = drawingData['Atoms']
1269	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1270	for ind in indx:
1271	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1272
1273	def MakeDrawAtom(atom,oldatom=None):
1274	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1275	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1276	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1277	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1278	generalData = data['General']
1279	SGData = generalData['SGData']
1280	if generalData['Type'] == 'nuclear':
1281	if oldatom:
1282	opr = oldatom[5]
1283	if atom[9] == 'A':
1284	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1285	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1286	else:
1287	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1288	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1289	else:
1290	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1291	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1292	ct,cs = [1,8] #type & color
1293	elif generalData['Type'] == 'macromolecular':
1294	try:
1295	oneLetter = AA3letter.index(atom[1])
1296	except ValueError:
1297	oneLetter = -1
1298	atomInfo = [[atom[1].strip()+atom[0],]+
1299	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1300	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1301	ct,cs = [4,11] #type & color
1302	elif generalData['Type'] == 'magnetic':
1303	if oldatom:
1304	atomInfo = [atom[:2]+oldatom[3:]][0]
1305	else:
1306	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1307	ct,cs = [1,8] #type & color
1308	# elif generalData['Type'] == 'modulated':
1309	# ????? for future
1310	atNum = generalData['AtomTypes'].index(atom[ct])
1311	atomInfo[cs] = list(generalData['Color'][atNum])
1312	return atomInfo
1313
1314	def AtomInsert(x,y,z):
1315	indx = Atoms.GetSelectedRows()
1316	if indx:
1317	indx = indx[0]
1318	atomData = data['Atoms']
1319	generalData = data['General']
1320	Ncol = Atoms.GetNumberCols()
1321	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1322	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1323	atId = ran.randint(0,sys.maxint)
1324	if generalData['Type'] == 'macromolecular':
1325	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1326	elif generalData['Type'] == 'nuclear':
1327	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1328	elif generalData['Type'] == 'magnetic':
1329	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])
1330	SetupGeneral()
1331
1332	def AtomDelete(event):
1333	indx = Atoms.GetSelectedRows()
1334	IDs = []
1335	if indx:
1336	atomData = data['Atoms']
1337	indx.reverse()
1338	for ind in indx:
1339	atom = atomData[ind]
1340	if atom[-1] in rbAtmDict:
1341	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1342	else:
1343	IDs.append(atom[-1])
1344	del atomData[ind]
1345	if 'Atoms' in data['Drawing']:
1346	DrawAtomsDeleteByIDs(IDs)
1347	wx.CallAfter(FillAtomsGrid,Atoms)
1348	G2plt.PlotStructure(G2frame,data)
1349	SetupGeneral()
1350	event.StopPropagation()
1351
1352	def AtomRefine(event):
1353	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1354	c = colLabels.index('refine')
1355	indx = Atoms.GetSelectedRows()
1356	if indx:
1357	atomData = data['Atoms']
1358	generalData = data['General']
1359	Type = generalData['Type']
1360	if Type in ['nuclear','macromolecular']:
1361	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1362	elif Type == 'magnetic':
1363	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1364	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1365	if dlg.ShowModal() == wx.ID_OK:
1366	sel = dlg.GetSelections()
1367	parms = ''
1368	for x in sel:
1369	parms += choice[x][0]
1370	for r in indx:
1371	if not Atoms.IsReadOnly(r,c):
1372	atomData[r][c] = parms
1373	Atoms.ForceRefresh()
1374	dlg.Destroy()
1375
1376	def AtomModify(event):
1377	indx = Atoms.GetSelectedRows()
1378	if indx:
1379	atomData = data['Atoms']
1380	generalData = data['General']
1381	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1382	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1383	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1384	parm = ''
1385	if dlg.ShowModal() == wx.ID_OK:
1386	sel = dlg.GetSelection()
1387	parm = choices[sel]
1388	cid = colLabels.index(parm)
1389	dlg.Destroy()
1390	if parm in ['Type']:
1391	dlg = G2elemGUI.PickElement(G2frame)
1392	if dlg.ShowModal() == wx.ID_OK:
1393	if dlg.Elem not in ['None']:
1394	El = dlg.Elem.strip()
1395	for r in indx:
1396	if not Atoms.IsReadOnly(r,cid):
1397	atomData[r][cid] = El
1398	if len(El) in [2,4]:
1399	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1400	else:
1401	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1402	SetupGeneral()
1403	if 'Atoms' in data['Drawing']:
1404	for r in indx:
1405	ID = atomData[r][-1]
1406	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1407	FillAtomsGrid(Atoms)
1408	dlg.Destroy()
1409	elif parm in ['Name',]:
1410	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1411	wx.YES_NO \| wx.ICON_QUESTION)
1412	try:
1413	result = dlg.ShowModal()
1414	if result == wx.ID_YES:
1415	for r in indx:
1416	if not Atoms.IsReadOnly(r,cid+1):
1417	El = atomData[r][cid+1]
1418	if len(El) in [2,4]:
1419	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1420	else:
1421	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1422	FillAtomsGrid(Atoms)
1423	finally:
1424	dlg.Destroy()
1425
1426	elif parm in ['I/A']:
1427	choices = ['Isotropic','Anisotropic']
1428	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1429	if dlg.ShowModal() == wx.ID_OK:
1430	sel = dlg.GetSelection()
1431	parm = choices[sel][0]
1432	for r in indx:
1433	if not Atoms.IsReadOnly(r,cid):
1434	atomData[r][cid] = parm
1435	FillAtomsGrid(Atoms)
1436	dlg.Destroy()
1437	elif parm in ['frac','Uiso']:
1438	limits = [0.,1.]
1439	val = 1.0
1440	if parm in ['Uiso']:
1441	limits = [0.,0.25]
1442	val = 0.01
1443	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1444	if dlg.ShowModal() == wx.ID_OK:
1445	parm = dlg.GetValue()
1446	for r in indx:
1447	if not Atoms.IsReadOnly(r,cid):
1448	atomData[r][cid] = parm
1449	SetupGeneral()
1450	FillAtomsGrid(Atoms)
1451	dlg.Destroy()
1452	elif parm in ['x','y','z']:
1453	limits = [-1.,1.]
1454	val = 0.
1455	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1456	if dlg.ShowModal() == wx.ID_OK:
1457	parm = dlg.GetValue()
1458	for r in indx:
1459	if not Atoms.IsReadOnly(r,cid):
1460	atomData[r][cid] += parm
1461	SetupGeneral()
1462	FillAtomsGrid(Atoms)
1463	dlg.Destroy()
1464
1465	def AtomTransform(event):
1466	indx = Atoms.GetSelectedRows()
1467	if indx:
1468	generalData = data['General']
1469	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1470	cx = colLabels.index('x')
1471	cuia = colLabels.index('I/A')
1472	cuij = colLabels.index('U11')
1473	css = colLabels.index('site sym')
1474	atomData = data['Atoms']
1475	generalData = data['General']
1476	SGData = generalData['SGData']
1477	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1478	New = False
1479	try:
1480	if dlg.ShowModal() == wx.ID_OK:
1481	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1482	Cell = np.array(Cell)
1483	cent = SGData['SGCen'][Cent]
1484	M,T = SGData['SGOps'][Opr]
1485	for ind in indx:
1486	XYZ = np.array(atomData[ind][cx:cx+3])
1487	XYZ = np.inner(M,XYZ)+T
1488	if Inv:
1489	XYZ = -XYZ
1490	XYZ = XYZ+cent+Cell
1491	if Force:
1492	XYZ = G2spc.MoveToUnitCell(XYZ)
1493	if New:
1494	atom = copy.copy(atomData[ind])
1495	else:
1496	atom = atomData[ind]
1497	atom[cx:cx+3] = XYZ
1498	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1499	if atom[cuia] == 'A':
1500	Uij = atom[cuij:cuij+6]
1501	U = G2spc.Uij2U(Uij)
1502	U = np.inner(np.inner(M,U),M)
1503	Uij = G2spc.U2Uij(U)
1504	atom[cuij:cuij+6] = Uij
1505	if New:
1506	atomData.append(atom)
1507	finally:
1508	dlg.Destroy()
1509	Atoms.ClearSelection()
1510	if New:
1511	FillAtomsGrid(Atoms)
1512	else:
1513	Atoms.ForceRefresh()
1514
1515	def OnDistAngle(event):
1516	indx = Atoms.GetSelectedRows()
1517	Oxyz = []
1518	xyz = []
1519	DisAglData = {}
1520	DisAglCtls = {}
1521	if indx:
1522	generalData = data['General']
1523	DisAglData['OrigIndx'] = indx
1524	if 'DisAglCtls' in generalData:
1525	DisAglCtls = generalData['DisAglCtls']
1526	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1527	if dlg.ShowModal() == wx.ID_OK:
1528	DisAglCtls = dlg.GetData()
1529	dlg.Destroy()
1530	generalData['DisAglCtls'] = DisAglCtls
1531	atomData = data['Atoms']
1532	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1533	cx = colLabels.index('x')
1534	cn = colLabels.index('Name')
1535	for i,atom in enumerate(atomData):
1536	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1537	if i in indx:
1538	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1539	DisAglData['OrigAtoms'] = Oxyz
1540	DisAglData['TargAtoms'] = xyz
1541	generalData = data['General']
1542	DisAglData['SGData'] = generalData['SGData']
1543	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1544	if 'pId' in data:
1545	DisAglData['pId'] = data['pId']
1546	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1547	try:
1548	G2str.DistAngle(DisAglCtls,DisAglData)
1549	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1550	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1551
1552	def OnReImport(event):
1553	print 'reimport atoms from file to be developed'
1554	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1555	rdlist = G2frame.OnImportGeneric(reqrdr,
1556	G2frame.ImportPhaseReaderlist,
1557	'phase')
1558	if len(rdlist) == 0: return
1559	# for now rdlist is only expected to have one element
1560	# for now always use the first phase for when multiple phases are ever implemented
1561	# but it would be better to loop until we find a phase that matches the one in data
1562	for rd in rdlist:
1563	# rd contains all info for a phase
1564	PhaseName = rd.Phase['General']['Name']
1565	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1566	print rd.Phase['Atoms']
1567	return
1568
1569	################################################################################
1570	#Structure drawing GUI stuff
1571	################################################################################
1572
1573	def SetupDrawingData():
1574	generalData = data['General']
1575	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1576	atomData = data['Atoms']
1577	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1578	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1579	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1580	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1581	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1582	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1583	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1584	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1585	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1586	'bondList':{},'viewDir':[1,0,0]}
1587	V0 = np.array([0,0,1])
1588	V = np.inner(Amat,V0)
1589	V /= np.sqrt(np.sum(V**2))
1590	A = np.arccos(np.sum(V*V0))
1591	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1592	try:
1593	drawingData = data['Drawing']
1594	except KeyError:
1595	data['Drawing'] = {}
1596	drawingData = data['Drawing']
1597	if not drawingData: #fill with defaults if empty
1598	drawingData.update(defaultDrawing)
1599	if 'Zstep' not in drawingData:
1600	drawingData['Zstep'] = 0.5
1601	if 'contourLevel' not in drawingData:
1602	drawingData['contourLevel'] = 1.
1603	if 'viewDir' not in drawingData:
1604	drawingData['viewDir'] = [0,0,1]
1605	if 'Quaternion' not in drawingData:
1606	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1607	if 'showRigidBodies' not in drawingData:
1608	drawingData['showRigidBodies'] = True
1609	cx,ct,cs,ci = [0,0,0,0]
1610	if generalData['Type'] == 'nuclear':
1611	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1612	elif generalData['Type'] == 'macromolecular':
1613	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1614	elif generalData['Type'] == 'magnetic':
1615	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1616	# elif generalData['Type'] == 'modulated':
1617	# ????? for future
1618	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1619	if not drawingData.get('Atoms'):
1620	for atom in atomData:
1621	DrawAtomAdd(drawingData,atom)
1622	data['Drawing'] = drawingData
1623
1624	def DrawAtomAdd(drawingData,atom):
1625	drawingData['Atoms'].append(MakeDrawAtom(atom))
1626
1627	def OnRestraint(event):
1628	indx = drawAtoms.GetSelectedRows()
1629	restData = G2frame.PatternTree.GetItemPyData(
1630	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1631	drawingData = data['Drawing']
1632	generalData = data['General']
1633	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1634	cx,ct,cs,ci = drawingData['atomPtrs']
1635	atomData = drawingData['Atoms']
1636	atNames = []
1637	atXYZ = []
1638	atSymOp = []
1639	atIndx = []
1640	for item in indx:
1641	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1642	atSymOp.append(atomData[item][cs-1])
1643	atIndx.append(atomData[item][ci])
1644	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1645	try:
1646	bondData = restData[PhaseName]['Bond']
1647	except KeyError:
1648	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1649	restData[PhaseName] = {}
1650	restData[PhaseName]['Bond'] = bondData
1651	dist = G2mth.getRestDist(atXYZ,Amat)
1652	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1653	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1654	try:
1655	angleData = restData[PhaseName]['Angle']
1656	except KeyError:
1657	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1658	restData[PhaseName] = {}
1659	restData[PhaseName]['Angle'] = angleData
1660	angle = G2mth.getRestAngle(atXYZ,Amat)
1661	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1662	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1663	try:
1664	planeData = restData[PhaseName]['Plane']
1665	except KeyError:
1666	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1667	restData[PhaseName] = {}
1668	restData[PhaseName]['Plane'] = planeData
1669	plane = G2mth.getRestPlane(atXYZ,Amat)
1670	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1671	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1672	try:
1673	chiralData = restData[PhaseName]['Chiral']
1674	except KeyError:
1675	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1676	restData[PhaseName] = {}
1677	restData[PhaseName]['Chiral'] = chiralData
1678	volume = G2mth.getRestChiral(atXYZ,Amat)
1679	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1680	else:
1681	print '**** ERROR wrong number of atoms selected for this restraint'
1682	return
1683	G2frame.PatternTree.SetItemPyData(
1684	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1685
1686	def OnDefineRB(event):
1687	indx = drawAtoms.GetSelectedRows()
1688	indx.sort()
1689	RBData = G2frame.PatternTree.GetItemPyData(
1690	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1691	drawingData = data['Drawing']
1692	generalData = data['General']
1693	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1694	cx,ct,cs,ci = drawingData['atomPtrs']
1695	atomData = drawingData['Atoms']
1696	rbXYZ = []
1697	rbType = []
1698	atNames = []
1699	AtInfo = RBData['Residue']['AtInfo']
1700	for i,item in enumerate(indx):
1701	rbtype = atomData[item][ct]
1702	atNames.append(rbtype+str(i))
1703	rbType.append(rbtype)
1704	if rbtype not in AtInfo:
1705	Info = G2elem.GetAtomInfo(rbtype)
1706	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1707	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1708	rbXYZ = np.array(rbXYZ)
1709	rbXYZ -= rbXYZ[0]
1710	rbId = ran.randint(0,sys.maxint)
1711	rbName = 'UNKRB'
1712	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1713	'Edit rigid body name',rbName ,style=wx.OK)
1714	if dlg.ShowModal() == wx.ID_OK:
1715	rbName = dlg.GetValue()
1716	dlg.Destroy()
1717	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1718	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1719	RBData['RBIds']['Residue'].append(rbId)
1720	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1721
1722	################################################################################
1723	##### Atom draw routines
1724	################################################################################
1725
1726	def UpdateDrawAtoms(atomStyle=''):
1727	def RefreshAtomGrid(event):
1728	def SetChoice(name,c,n=0):
1729	choice = []
1730	for r in range(len(atomData)):
1731	if n:
1732	srchStr = str(atomData[r][c][:n])
1733	else:
1734	srchStr = str(atomData[r][c])
1735	if srchStr not in choice:
1736	if n:
1737	choice.append(str(atomData[r][c][:n]))
1738	else:
1739	choice.append(str(atomData[r][c]))
1740	choice.sort()
1741
1742	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1743	if dlg.ShowModal() == wx.ID_OK:
1744	sel = dlg.GetSelections()
1745	parms = []
1746	for x in sel:
1747	parms.append(choice[x])
1748	noSkip = False
1749	drawAtoms.ClearSelection()
1750	drawingData['selectedAtoms'] = []
1751	for row in range(len(atomData)):
1752	test = atomData[row][c]
1753	if n:
1754	test = test[:n]
1755	if test in parms:
1756	drawAtoms.SelectRow(row,True)
1757	drawingData['selectedAtoms'].append(row)
1758	G2plt.PlotStructure(G2frame,data)
1759	dlg.Destroy()
1760
1761	r,c = event.GetRow(),event.GetCol()
1762	if r < 0 and c < 0:
1763	for row in range(drawAtoms.GetNumberRows()):
1764	drawingData['selectedAtoms'].append(row)
1765	drawAtoms.SelectRow(row,True)
1766	elif r < 0: #dclick on col label
1767	sel = -1
1768	Parms = False
1769	noSkip = True
1770	if drawAtoms.GetColLabelValue(c) == 'Style':
1771	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1772	if dlg.ShowModal() == wx.ID_OK:
1773	sel = dlg.GetSelection()
1774	parms = styleChoice[sel]
1775	for r in range(len(atomData)):
1776	atomData[r][c] = parms
1777	drawAtoms.SetCellValue(r,c,parms)
1778	FindBondsDraw()
1779	G2plt.PlotStructure(G2frame,data)
1780	dlg.Destroy()
1781	elif drawAtoms.GetColLabelValue(c) == 'Label':
1782	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1783	if dlg.ShowModal() == wx.ID_OK:
1784	sel = dlg.GetSelection()
1785	parms = labelChoice[sel]
1786	for r in range(len(atomData)):
1787	atomData[r][c] = parms
1788	drawAtoms.SetCellValue(r,c,parms)
1789	dlg.Destroy()
1790	elif drawAtoms.GetColLabelValue(c) == 'Color':
1791	dlg = wx.ColourDialog(G2frame)
1792	if dlg.ShowModal() == wx.ID_OK:
1793	color = dlg.GetColourData().GetColour()
1794	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1795	attr.SetReadOnly(True)
1796	attr.SetBackgroundColour(color)
1797	for r in range(len(atomData)):
1798	atomData[r][c] = color
1799	drawingData['Atoms'][r][c] = color
1800	drawAtoms.SetAttr(r,c,attr)
1801	UpdateDrawAtoms()
1802	dlg.Destroy()
1803	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1804	SetChoice('Residue',c,3)
1805	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1806	SetChoice('1-letter',c,1)
1807	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1808	SetChoice('Chain',c)
1809	elif drawAtoms.GetColLabelValue(c) == 'Name':
1810	SetChoice('Name',c)
1811	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1812	SetChoice('Name',c)
1813	elif drawAtoms.GetColLabelValue(c) == 'Type':
1814	SetChoice('Type',c)
1815	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1816	drawAtoms.ClearSelection()
1817	else:
1818	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1819	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1820	FindBondsDraw()
1821	elif drawAtoms.GetColLabelValue(c) == 'Color':
1822	dlg = wx.ColourDialog(G2frame)
1823	if dlg.ShowModal() == wx.ID_OK:
1824	color = dlg.GetColourData().GetColour()
1825	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1826	attr.SetReadOnly(True)
1827	attr.SetBackgroundColour(color)
1828	atomData[r][c] = color
1829	drawingData['Atoms'][r][c] = color
1830	drawAtoms.SetAttr(i,cs+2,attr)
1831	dlg.Destroy()
1832	UpdateDrawAtoms()
1833	G2plt.PlotStructure(G2frame,data)
1834
1835	def RowSelect(event):
1836	r,c = event.GetRow(),event.GetCol()
1837	if r < 0 and c < 0:
1838	if drawAtoms.IsSelection():
1839	drawAtoms.ClearSelection()
1840	elif c < 0: #only row clicks
1841	if event.ControlDown():
1842	if r in drawAtoms.GetSelectedRows():
1843	drawAtoms.DeselectRow(r)
1844	else:
1845	drawAtoms.SelectRow(r,True)
1846	elif event.ShiftDown():
1847	indxs = drawAtoms.GetSelectedRows()
1848	drawAtoms.ClearSelection()
1849	ibeg = 0
1850	if indxs:
1851	ibeg = indxs[-1]
1852	for row in range(ibeg,r+1):
1853	drawAtoms.SelectRow(row,True)
1854	else:
1855	drawAtoms.ClearSelection()
1856	drawAtoms.SelectRow(r,True)
1857	drawingData['selectedAtoms'] = []
1858	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1859	G2plt.PlotStructure(G2frame,data)
1860
1861	# UpdateDrawAtoms executable code starts here
1862	G2frame.dataFrame.SetStatusText('')
1863	generalData = data['General']
1864	SetupDrawingData()
1865	drawingData = data['Drawing']
1866	cx,ct,cs,ci = drawingData['atomPtrs']
1867	atomData = drawingData['Atoms']
1868	if atomStyle:
1869	for atom in atomData:
1870	atom[cs] = atomStyle
1871	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1872	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1873	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1874	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1875	labelChoice = [' ','type','name','number']
1876	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1877	if generalData['Type'] == 'macromolecular':
1878	colLabels = ['Residue','1-letter','Chain'] + colLabels
1879	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1880	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1881	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1882	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1883	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1884	# elif generalData['Type'] == 'modulated':
1885	# Types += []
1886	# colLabels += []
1887	table = []
1888	rowLabels = []
1889	for i,atom in enumerate(drawingData['Atoms']):
1890	table.append(atom[:colLabels.index('I/A')+1])
1891	rowLabels.append(str(i))
1892
1893	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1894	drawAtoms.SetTable(atomTable, True)
1895	drawAtoms.SetMargins(0,0)
1896	drawAtoms.AutoSizeColumns(True)
1897	drawAtoms.SetColSize(colLabels.index('Style'),80)
1898	drawAtoms.SetColSize(colLabels.index('Color'),50)
1899	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1900	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1901	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1902	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1903	for i,atom in enumerate(drawingData['Atoms']):
1904	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1905	attr.SetReadOnly(True)
1906	attr.SetBackgroundColour(atom[cs+2])
1907	drawAtoms.SetAttr(i,cs+2,attr)
1908	drawAtoms.SetCellValue(i,cs+2,'')
1909	indx = drawingData['selectedAtoms']
1910	if indx:
1911	for r in range(len(atomData)):
1912	if r in indx:
1913	drawAtoms.SelectRow(r)
1914	for c in range(len(colLabels)):
1915	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1916	attr.SetReadOnly(True)
1917	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1918	if colLabels[c] not in ['Style','Label','Color']:
1919	drawAtoms.SetColAttr(c,attr)
1920	if G2frame.dataFrame.PhaseUserSize is None:
1921	G2frame.dataFrame.setSizePosLeft([600,300])
1922	else:
1923	G2frame.dataFrame.Update()
1924
1925	FindBondsDraw()
1926	drawAtoms.ClearSelection()
1927	G2plt.PlotStructure(G2frame,data)
1928
1929	def DrawAtomStyle(event):
1930	indx = drawAtoms.GetSelectedRows()
1931	if indx:
1932	generalData = data['General']
1933	atomData = data['Drawing']['Atoms']
1934	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1935	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1936	if generalData['Type'] == 'macromolecular':
1937	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1938	'backbone','ribbons','schematic']
1939	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1940	if dlg.ShowModal() == wx.ID_OK:
1941	sel = dlg.GetSelection()
1942	parms = styleChoice[sel]
1943	for r in indx:
1944	atomData[r][cs] = parms
1945	drawAtoms.SetCellValue(r,cs,parms)
1946	dlg.Destroy()
1947	FindBondsDraw()
1948	drawAtoms.ClearSelection()
1949	G2plt.PlotStructure(G2frame,data)
1950
1951	def DrawAtomLabel(event):
1952	indx = drawAtoms.GetSelectedRows()
1953	if indx:
1954	generalData = data['General']
1955	atomData = data['Drawing']['Atoms']
1956	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1957	styleChoice = [' ','type','name','number']
1958	if generalData['Type'] == 'macromolecular':
1959	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1960	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1961	if dlg.ShowModal() == wx.ID_OK:
1962	sel = dlg.GetSelection()
1963	parms = styleChoice[sel]
1964	for r in indx:
1965	atomData[r][cs+1] = parms
1966	drawAtoms.SetCellValue(r,cs+1,parms)
1967	dlg.Destroy()
1968	drawAtoms.ClearSelection()
1969	G2plt.PlotStructure(G2frame,data)
1970
1971	def DrawAtomColor(event):
1972
1973	indx = drawAtoms.GetSelectedRows()
1974	if indx:
1975	if len(indx) > 1:
1976	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1977	else:
1978	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1979	generalData = data['General']
1980	atomData = data['Drawing']['Atoms']
1981	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1982	atmColors = []
1983	atmTypes = []
1984	for r in indx:
1985	if atomData[r][cs+2] not in atmColors:
1986	atmColors.append(atomData[r][cs+2])
1987	atmTypes.append(atomData[r][ct])
1988	if len(atmColors) > 16:
1989	break
1990	colors = wx.ColourData()
1991	colors.SetChooseFull(True)
1992	dlg = wx.ColourDialog(G2frame)
1993	if dlg.ShowModal() == wx.ID_OK:
1994	for i in range(len(atmColors)):
1995	atmColors[i] = dlg.GetColourData().GetColour()
1996	colorDict = dict(zip(atmTypes,atmColors))
1997	for r in indx:
1998	color = colorDict[atomData[r][ct]]
1999	atomData[r][cs+2] = color
2000	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2001	attr.SetBackgroundColour(color)
2002	drawAtoms.SetAttr(r,cs+2,attr)
2003	data['Drawing']['Atoms'][r][cs+2] = color
2004	drawAtoms.ClearSelection()
2005	dlg.Destroy()
2006	G2frame.dataFrame.SetStatusText('')
2007	G2plt.PlotStructure(G2frame,data)
2008
2009	def ResetAtomColors(event):
2010	generalData = data['General']
2011	atomData = data['Drawing']['Atoms']
2012	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2013	for atom in atomData:
2014	atNum = generalData['AtomTypes'].index(atom[ct])
2015	atom[cs+2] = list(generalData['Color'][atNum])
2016	UpdateDrawAtoms()
2017	drawAtoms.ClearSelection()
2018	G2plt.PlotStructure(G2frame,data)
2019
2020	def SetViewPoint(event):
2021	indx = drawAtoms.GetSelectedRows()
2022	if indx:
2023	atomData = data['Drawing']['Atoms']
2024	cx = data['Drawing']['atomPtrs'][0]
2025	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2026	drawAtoms.ClearSelection() #do I really want to do this?
2027	G2plt.PlotStructure(G2frame,data)
2028
2029	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2030	cx = data['Drawing']['atomPtrs'][0]
2031	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2032	return False
2033	else:
2034	return True
2035
2036	def AddSymEquiv(event):
2037	indx = drawAtoms.GetSelectedRows()
2038	indx.sort()
2039	if indx:
2040	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2041	cx = colLabels.index('x')
2042	cuia = colLabels.index('I/A')
2043	cuij = cuia+2
2044	atomData = data['Drawing']['Atoms']
2045	generalData = data['General']
2046	SGData = generalData['SGData']
2047	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2048	try:
2049	if dlg.ShowModal() == wx.ID_OK:
2050	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2051	Cell = np.array(Cell)
2052	cent = SGData['SGCen'][Cent]
2053	M,T = SGData['SGOps'][Opr]
2054	for ind in indx:
2055	XYZ = np.array(atomData[ind][cx:cx+3])
2056	XYZ = np.inner(M,XYZ)+T
2057	if Inv:
2058	XYZ = -XYZ
2059	XYZ = XYZ+cent+Cell
2060	if Force:
2061	XYZ = G2spc.MoveToUnitCell(XYZ)
2062	if noDuplicate(XYZ,atomData):
2063	atom = copy.copy(atomData[ind])
2064	atom[cx:cx+3] = XYZ
2065	atomOp = atom[cx+3]
2066	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2067	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2068	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2069	if atom[cuia] == 'A':
2070	Uij = atom[cuij:cuij+6]
2071	U = G2spc.Uij2U(Uij)
2072	U = np.inner(np.inner(M,U),M)
2073	Uij = G2spc.U2Uij(U)
2074	atom[cuij:cuij+6] = Uij
2075	atomData.append(atom)
2076	finally:
2077	dlg.Destroy()
2078	UpdateDrawAtoms()
2079	drawAtoms.ClearSelection()
2080	G2plt.PlotStructure(G2frame,data)
2081
2082	def TransformSymEquiv(event):
2083	indx = drawAtoms.GetSelectedRows()
2084	indx.sort()
2085	if indx:
2086	atomData = data['Drawing']['Atoms']
2087	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2088	cx = colLabels.index('x')
2089	cuia = colLabels.index('I/A')
2090	cuij = cuia+2
2091	atomData = data['Drawing']['Atoms']
2092	generalData = data['General']
2093	SGData = generalData['SGData']
2094	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2095	try:
2096	if dlg.ShowModal() == wx.ID_OK:
2097	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2098	Cell = np.array(Cell)
2099	cent = SGData['SGCen'][Cent]
2100	M,T = SGData['SGOps'][Opr]
2101	for ind in indx:
2102	XYZ = np.array(atomData[ind][cx:cx+3])
2103	XYZ = np.inner(M,XYZ)+T
2104	if Inv:
2105	XYZ = -XYZ
2106	XYZ = XYZ+cent+Cell
2107	if Force:
2108	XYZ = G2spc.MoveToUnitCell(XYZ)
2109	atom = atomData[ind]
2110	atom[cx:cx+3] = XYZ
2111	atomOp = atom[cx+3]
2112	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2113	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2114	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2115	if atom[cuia] == 'A':
2116	Uij = atom[cuij:cuij+6]
2117	U = G2spc.Uij2U(Uij)
2118	U = np.inner(np.inner(M,U),M)
2119	Uij = G2spc.U2Uij(U)
2120	atom[cuij:cuij+6] = Uij
2121	data['Drawing']['Atoms'] = atomData
2122	finally:
2123	dlg.Destroy()
2124	UpdateDrawAtoms()
2125	drawAtoms.ClearSelection()
2126	G2plt.PlotStructure(G2frame,data)
2127
2128	def FillCoordSphere(event):
2129	generalData = data['General']
2130	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2131	radii = generalData['BondRadii']
2132	atomTypes = generalData['AtomTypes']
2133	try:
2134	indH = atomTypes.index('H')
2135	radii[indH] = 0.5
2136	except:
2137	pass
2138	indx = drawAtoms.GetSelectedRows()
2139	if indx:
2140	indx.sort()
2141	atomData = data['Drawing']['Atoms']
2142	numAtoms = len(atomData)
2143	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2144	generalData = data['General']
2145	SGData = generalData['SGData']
2146	cellArray = G2lat.CellBlock(1)
2147	wx.BeginBusyCursor()
2148	try:
2149	for ind in indx:
2150	atomA = atomData[ind]
2151	xyzA = np.array(atomA[cx:cx+3])
2152	indA = atomTypes.index(atomA[ct])
2153	for atomB in atomData[:numAtoms]:
2154	indB = atomTypes.index(atomB[ct])
2155	sumR = radii[indA]+radii[indB]
2156	xyzB = np.array(atomB[cx:cx+3])
2157	for xyz in cellArray+xyzB:
2158	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2159	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2160	if noDuplicate(xyz,atomData):
2161	oprB = atomB[cx+3]
2162	C = xyz-xyzB
2163	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2164	newAtom = atomB[:]
2165	newAtom[cx:cx+3] = xyz
2166	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2167	atomData.append(newAtom)
2168	finally:
2169	wx.EndBusyCursor()
2170	data['Drawing']['Atoms'] = atomData
2171	UpdateDrawAtoms()
2172	drawAtoms.ClearSelection()
2173	G2plt.PlotStructure(G2frame,data)
2174
2175	def FillUnitCell(event):
2176	indx = drawAtoms.GetSelectedRows()
2177	indx.sort()
2178	if indx:
2179	atomData = data['Drawing']['Atoms']
2180	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2181	cx = colLabels.index('x')
2182	cuia = colLabels.index('I/A')
2183	cuij = cuia+2
2184	generalData = data['General']
2185	SGData = generalData['SGData']
2186	wx.BeginBusyCursor()
2187	try:
2188	for ind in indx:
2189	atom = atomData[ind]
2190	XYZ = np.array(atom[cx:cx+3])
2191	if atom[cuia] == 'A':
2192	Uij = atom[cuij:cuij+6]
2193	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2194	for item in result:
2195	atom = copy.copy(atomData[ind])
2196	atom[cx:cx+3] = item[0]
2197	atom[cx+3] = str(item[2])+'+' \
2198	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2199	atom[cuij:cuij+6] = item[1]
2200	Opp = G2spc.Opposite(item[0])
2201	for xyz in Opp:
2202	if noDuplicate(xyz,atomData):
2203	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2204	cell = '1'+'+'+ \
2205	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2206	atom[cx:cx+3] = xyz
2207	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2208	atomData.append(atom[:])
2209	else:
2210	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2211	for item in result:
2212	atom = copy.copy(atomData[ind])
2213	atom[cx:cx+3] = item[0]
2214	atom[cx+3] = str(item[1])+'+' \
2215	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2216	Opp = G2spc.Opposite(item[0])
2217	for xyz in Opp:
2218	if noDuplicate(xyz,atomData):
2219	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2220	cell = '1'+'+'+ \
2221	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2222	atom[cx:cx+3] = xyz
2223	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2224	atomData.append(atom[:])
2225	data['Drawing']['Atoms'] = atomData
2226	finally:
2227	wx.EndBusyCursor()
2228	UpdateDrawAtoms()
2229	drawAtoms.ClearSelection()
2230	G2plt.PlotStructure(G2frame,data)
2231
2232	def FindBondsToo(): #works but slow for large structures - keep as reference
2233	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2234	atomData = data['Drawing']['Atoms']
2235	generalData = data['General']
2236	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2237	radii = generalData['BondRadii']
2238	atomTypes = generalData['AtomTypes']
2239	try:
2240	indH = atomTypes.index('H')
2241	radii[indH] = 0.5
2242	except:
2243	pass
2244	for atom in atomData:
2245	atom[-1] = []
2246	Atoms = []
2247	for i,atom in enumerate(atomData):
2248	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2249	for atomA in Atoms:
2250	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2251	for atomB in Atoms:
2252	Dx = atomB[1]-atomA[1]
2253	DX = np.inner(Amat,Dx)
2254	dist = np.sqrt(np.sum(DX**2))
2255	sumR = atomA[3]+atomB[3]
2256	if 0.5 < dist <= 0.85*sumR:
2257	i = atomA[0]
2258	if atomA[2] == 'polyhedra':
2259	atomData[i][-1].append(DX)
2260	elif atomB[1] != 'polyhedra':
2261	j = atomB[0]
2262	atomData[i][-1].append(Dx*atomA[3]/sumR)
2263	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2264
2265	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2266	import numpy.ma as ma
2267	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2268	hydro = data['Drawing']['showHydrogen']
2269	atomData = data['Drawing']['Atoms']
2270	generalData = data['General']
2271	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2272	radii = generalData['BondRadii']
2273	atomTypes = generalData['AtomTypes']
2274	try:
2275	indH = atomTypes.index('H')
2276	radii[indH] = 0.5
2277	except:
2278	pass
2279	for atom in atomData:
2280	atom[-2] = [] #clear out old bonds/polyhedra
2281	atom[-1] = []
2282	Indx = range(len(atomData))
2283	Atoms = []
2284	Styles = []
2285	Radii = []
2286	for atom in atomData:
2287	Atoms.append(np.array(atom[cx:cx+3]))
2288	Styles.append(atom[cs])
2289	try:
2290	if not hydro and atom[ct] == 'H':
2291	Radii.append(0.0)
2292	else:
2293	Radii.append(radii[atomTypes.index(atom[ct])])
2294	except ValueError: #changed atom type!
2295	Radii.append(0.20)
2296	Atoms = np.array(Atoms)
2297	Radii = np.array(Radii)
2298	IASR = zip(Indx,Atoms,Styles,Radii)
2299	for atomA in IASR:
2300	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2301	Dx = Atoms-atomA[1]
2302	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
2303	sumR = atomA[3]+Radii
2304	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2305	i = atomA[0]
2306	for j in IndB[0]:
2307	if Styles[i] == 'polyhedra':
2308	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2309	elif Styles[j] != 'polyhedra' and j > i:
2310	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2311	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2312	if Styles[i] == 'polyhedra':
2313	Bonds = atomData[i][-2]
2314	Faces = []
2315	if len(Bonds) > 2:
2316	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2317	for face in FaceGen:
2318	vol = nl.det(face)
2319	if abs(vol) > 1. or len(Bonds) == 3:
2320	if vol < 0.:
2321	face = [face[0],face[2],face[1]]
2322	face = np.array(face)
2323	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2324	norm = np.cross(face[1]-face[0],face[2]-face[0])
2325	norm /= np.sqrt(np.sum(norm**2))
2326	Faces.append([face,norm])
2327	atomData[i][-1] = Faces
2328
2329	def DrawAtomsDelete(event):
2330	indx = drawAtoms.GetSelectedRows()
2331	indx.sort()
2332	if indx:
2333	atomData = data['Drawing']['Atoms']
2334	indx.reverse()
2335	for ind in indx:
2336	del atomData[ind]
2337	UpdateDrawAtoms()
2338	drawAtoms.ClearSelection()
2339	G2plt.PlotStructure(G2frame,data)
2340	event.StopPropagation()
2341
2342	def OnReloadDrawAtoms(event):
2343	data['Drawing']['Atoms'] = []
2344	UpdateDrawAtoms()
2345	drawAtoms.ClearSelection()
2346	G2plt.PlotStructure(G2frame,data)
2347	event.StopPropagation()
2348
2349	def DrawAtomsDeleteByIDs(IDs):
2350	atomData = data['Drawing']['Atoms']
2351	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2352	indx.reverse()
2353	for ind in indx:
2354	del atomData[ind]
2355
2356	def ChangeDrawAtomsByIDs(colName,IDs,value):
2357	atomData = data['Drawing']['Atoms']
2358	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2359	if colName == 'Name':
2360	col = ct-1
2361	elif colName == 'Type':
2362	col = ct
2363	elif colName == 'I/A':
2364	col = cs
2365	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2366	for ind in indx:
2367	atomData[ind][col] = value
2368
2369	def OnDrawPlane(event):
2370	indx = drawAtoms.GetSelectedRows()
2371	if len(indx) < 4:
2372	print '**** ERROR - need 4+ atoms for plane calculation'
2373	return
2374	PlaneData = {}
2375	drawingData = data['Drawing']
2376	atomData = drawingData['Atoms']
2377	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2378	cx = colLabels.index('x')
2379	cn = colLabels.index('Name')
2380	xyz = []
2381	for i,atom in enumerate(atomData):
2382	if i in indx:
2383	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2384	generalData = data['General']
2385	PlaneData['Name'] = generalData['Name']
2386	PlaneData['Atoms'] = xyz
2387	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2388	G2str.BestPlane(PlaneData)
2389
2390	def OnDrawDistVP(event):
2391	# distance to view point
2392	indx = drawAtoms.GetSelectedRows()
2393	if not indx:
2394	print '***** ERROR - no atoms selected'
2395	return
2396	generalData = data['General']
2397	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2398	drawingData = data['Drawing']
2399	viewPt = np.array(drawingData['viewPoint'][0])
2400	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2401	atomDData = drawingData['Atoms']
2402	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2403	cx = colLabels.index('x')
2404	cn = colLabels.index('Name')
2405	for i in indx:
2406	atom = atomDData[i]
2407	Dx = np.array(atom[cx:cx+3])-viewPt
2408	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2409	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2410
2411	def OnDrawDAT(event):
2412	#distance, angle, torsion
2413	indx = drawAtoms.GetSelectedRows()
2414	if len(indx) not in [2,3,4]:
2415	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2416	return
2417	DATData = {}
2418	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2419	drawingData = data['Drawing']
2420	atomData = data['Atoms']
2421	atomDData = drawingData['Atoms']
2422	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2423	cx = colLabels.index('x')
2424	cn = colLabels.index('Name')
2425	cid = colLabels.index('I/A')+8
2426	xyz = []
2427	Oxyz = []
2428	DATData['Natoms'] = len(indx)
2429	for i in indx:
2430	atom = atomDData[i]
2431	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2432	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2433	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2434	DATData['Datoms'] = xyz
2435	DATData['Oatoms'] = Oxyz
2436	generalData = data['General']
2437	DATData['Name'] = generalData['Name']
2438	DATData['SGData'] = generalData['SGData']
2439	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2440	if 'pId' in data:
2441	DATData['pId'] = data['pId']
2442	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2443	G2str.DisAglTor(DATData)
2444
2445	################################################################################
2446	#### Draw Options page
2447	################################################################################
2448
2449	def UpdateDrawOptions():
2450	import copy
2451	import wx.lib.colourselect as wcs
2452	def SlopSizer():
2453	def OnCameraPos(event):
2454	drawingData['cameraPos'] = cameraPos.GetValue()
2455	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2456	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2457	G2plt.PlotStructure(G2frame,data)
2458
2459	def OnZclip(event):
2460	drawingData['Zclip'] = Zclip.GetValue()
2461	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2462	G2plt.PlotStructure(G2frame,data)
2463
2464	def OnZstep(event):
2465	try:
2466	step = float(Zstep.GetValue())
2467	if not (0.01 <= step <= 1.0):
2468	raise ValueError
2469	except ValueError:
2470	step = drawingData['Zstep']
2471	drawingData['Zstep'] = step
2472	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2473
2474	def OnMoveZ(event):
2475	move = MoveZ.GetValue()*drawingData['Zstep']
2476	MoveZ.SetValue(0)
2477	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2478	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2479	VD /= np.sqrt(np.sum(VD**2))
2480	VP += move*VD
2481	VP = np.inner(Bmat,VP)
2482	drawingData['viewPoint'][0] = VP
2483	panel = dataDisplay.GetChildren()
2484	names = [child.GetName() for child in panel]
2485	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2486	G2plt.PlotStructure(G2frame,data)
2487
2488	def OnVdWScale(event):
2489	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2490	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2491	G2plt.PlotStructure(G2frame,data)
2492
2493	def OnEllipseProb(event):
2494	drawingData['ellipseProb'] = ellipseProb.GetValue()
2495	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2496	G2plt.PlotStructure(G2frame,data)
2497
2498	def OnBallScale(event):
2499	drawingData['ballScale'] = ballScale.GetValue()/100.
2500	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2501	G2plt.PlotStructure(G2frame,data)
2502
2503	def OnBondRadius(event):
2504	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2505	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2506	G2plt.PlotStructure(G2frame,data)
2507
2508	def OnContourLevel(event):
2509	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2510	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2511	G2plt.PlotStructure(G2frame,data)
2512
2513	def OnMapSize(event):
2514	drawingData['mapSize'] = mapSize.GetValue()/10.
2515	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2516	G2plt.PlotStructure(G2frame,data)
2517
2518
2519	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2520	slideSizer = wx.FlexGridSizer(7,2)
2521	slideSizer.AddGrowableCol(1,1)
2522
2523	cameraPosTxt = wx.StaticText(dataDisplay,-1,
2524	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2525	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2526	cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2527	cameraPos.SetRange(10,500)
2528	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2529	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2530
2531	ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2532	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2533	Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2534	Zclip.SetRange(1,99)
2535	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2536	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2537
2538	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2539	ZstepSizer.Add(wx.StaticText(dataDisplay,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2540	Zstep = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['Zstep']),
2541	style=wx.TE_PROCESS_ENTER)
2542	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2543	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2544	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2545	slideSizer.Add(ZstepSizer)
2546	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2547	MoveSizer.Add(wx.StaticText(dataDisplay,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2548	MoveZ = wx.SpinButton(dataDisplay,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2549	MoveZ.SetValue(0)
2550	MoveZ.SetRange(-1,1)
2551	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2552	MoveSizer.Add(MoveZ)
2553	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2554
2555	vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2556	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2557	vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2558	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2559	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2560
2561	ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2562	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2563	ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2564	ellipseProb.SetRange(1,99)
2565	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2566	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2567
2568	ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2569	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2570	ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2571	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2572	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2573
2574	bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2575	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2576	bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2577	bondRadius.SetRange(1,25)
2578	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2579	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2580
2581	if generalData['Map']['rhoMax']:
2582	contourLevelTxt = wx.StaticText(dataDisplay,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2583	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2584	contourLevel = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2585	contourLevel.SetRange(1,100)
2586	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2587	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2588	mapSizeTxt = wx.StaticText(dataDisplay,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2589	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2590	mapSize = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2591	mapSize.SetRange(1,100)
2592	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2593	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2594
2595	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2596	slopSizer.Add((10,5),0)
2597	slopSizer.SetMinSize(wx.Size(350,10))
2598	return slopSizer
2599
2600	def ShowSizer():
2601
2602	def OnBackColor(event):
2603	drawingData['backColor'] = event.GetValue()
2604	G2plt.PlotStructure(G2frame,data)
2605
2606	def OnShowABC(event):
2607	drawingData['showABC'] = showABC.GetValue()
2608	G2plt.PlotStructure(G2frame,data)
2609
2610	def OnShowUnitCell(event):
2611	drawingData['unitCellBox'] = unitCellBox.GetValue()
2612	G2plt.PlotStructure(G2frame,data)
2613
2614	def OnShowHyd(event):
2615	drawingData['showHydrogen'] = showHydrogen.GetValue()
2616	FindBondsDraw()
2617	G2plt.PlotStructure(G2frame,data)
2618
2619	def OnShowRB(event):
2620	drawingData['showRigidBodies'] = showRB.GetValue()
2621	FindBondsDraw()
2622	G2plt.PlotStructure(G2frame,data)
2623
2624	def OnViewPoint(event):
2625	Obj = event.GetEventObject()
2626	viewPt = Obj.GetValue().split()
2627	try:
2628	VP = [float(viewPt[i]) for i in range(3)]
2629	except (ValueError,IndexError):
2630	VP = drawingData['viewPoint'][0]
2631	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2632	drawingData['viewPoint'][0] = VP
2633	G2plt.PlotStructure(G2frame,data)
2634
2635	def OnViewDir(event):
2636	Obj = event.GetEventObject()
2637	viewDir = Obj.GetValue().split()
2638	try:
2639	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2640	VD = np.array([float(viewDir[i]) for i in range(3)])
2641	VC = np.inner(Amat,VD)
2642	VC /= np.sqrt(np.sum(VC**2))
2643	V = np.array(drawingData['viewDir'])
2644	VB = np.inner(Amat,V)
2645	VB /= np.sqrt(np.sum(VB**2))
2646	VX = np.cross(VC,VB)
2647	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2648	QV = G2mth.AVdeg2Q(A,VX)
2649	Q = drawingData['Quaternion']
2650	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2651	except (ValueError,IndexError):
2652	VD = drawingData['viewDir']
2653	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2654	drawingData['viewDir'] = VD
2655	G2plt.PlotStructure(G2frame,data)
2656
2657	showSizer = wx.BoxSizer(wx.VERTICAL)
2658	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2659	lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2660	backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2661	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2662	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2663	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2664	VD = drawingData['viewDir']
2665	viewDir = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2666	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2667	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2668	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2669	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2670	showSizer.Add(lineSizer)
2671	showSizer.Add((0,5),0)
2672
2673	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2674	showABC = wx.CheckBox(dataDisplay,-1,label=' Show view point?')
2675	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2676	showABC.SetValue(drawingData['showABC'])
2677	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2678	lineSizer.Add(wx.StaticText(dataDisplay,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2679	VP = drawingData['viewPoint'][0]
2680	viewPoint = wx.TextCtrl(dataDisplay,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2681	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2682	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2683	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2684	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2685	showSizer.Add(lineSizer)
2686	showSizer.Add((0,5),0)
2687
2688	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2689
2690	unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?')
2691	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2692	unitCellBox.SetValue(drawingData['unitCellBox'])
2693	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2694
2695	showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?')
2696	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2697	showHydrogen.SetValue(drawingData['showHydrogen'])
2698	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2699
2700	showRB = wx.CheckBox(dataDisplay,-1,label=' Show rigid Bodies?')
2701	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2702	showRB.SetValue(drawingData['showRigidBodies'])
2703	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2704
2705	showSizer.Add(line2Sizer)
2706	return showSizer
2707
2708	def RadSizer():
2709
2710	def OnSizeHatoms(event):
2711	try:
2712	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2713	except ValueError:
2714	value = 0.5
2715	drawingData['sizeH'] = value
2716	sizeH.SetValue("%.2f"%(value))
2717	G2plt.PlotStructure(G2frame,data)
2718
2719	def OnRadFactor(event):
2720	try:
2721	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2722	except ValueError:
2723	value = 0.85
2724	drawingData['radiusFactor'] = value
2725	radFactor.SetValue("%.2f"%(value))
2726	FindBondsDraw()
2727	G2plt.PlotStructure(G2frame,data)
2728
2729	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2730	radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2731	sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2732	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2733	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2734	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2735
2736	radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2737	radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2738	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2739	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2740	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2741	return radSizer
2742
2743	# UpdateDrawOptions exectable code starts here
2744	generalData = data['General']
2745	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2746	SetupDrawingData()
2747	drawingData = data['Drawing']
2748	if generalData['Type'] == 'nuclear':
2749	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2750	elif generalData['Type'] == 'macromolecular':
2751	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2752
2753	G2frame.dataFrame.SetStatusText('')
2754	drawOptions.DestroyChildren()
2755	dataDisplay = wx.Panel(drawOptions)
2756	mainSizer = wx.BoxSizer(wx.VERTICAL)
2757	mainSizer.Add((5,5),0)
2758	mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2759	mainSizer.Add((5,5),0)
2760	mainSizer.Add(SlopSizer(),0)
2761	mainSizer.Add((5,5),0)
2762	mainSizer.Add(ShowSizer(),0,)
2763	mainSizer.Add((5,5),0)
2764	mainSizer.Add(RadSizer(),0,)
2765
2766	dataDisplay.SetSizer(mainSizer)
2767	if G2frame.dataFrame.PhaseUserSize is None:
2768	Size = mainSizer.Fit(G2frame.dataFrame)
2769	Size[1] += 35 #compensate for status bar
2770	G2frame.dataFrame.setSizePosLeft(Size)
2771	else:
2772	G2frame.dataFrame.Update()
2773	dataDisplay.SetSize(G2frame.dataFrame.GetClientSize())
2774
2775	################################################################################
2776	#### Texture routines
2777	################################################################################
2778
2779	def UpdateTexture():
2780	def SetSHCoef():
2781	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2782	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2783	SHCoeff = textureData['SH Coeff'][1]
2784	for cofName in SHCoeff:
2785	if cofName in cofNames:
2786	newSHCoef[cofName] = SHCoeff[cofName]
2787	return newSHCoef
2788
2789	def OnShOrder(event):
2790	Obj = event.GetEventObject()
2791	textureData['Order'] = int(Obj.GetValue())
2792	textureData['SH Coeff'][1] = SetSHCoef()
2793	wx.CallAfter(UpdateTexture)
2794	G2plt.PlotTexture(G2frame,data)
2795
2796	def OnShModel(event):
2797	Obj = event.GetEventObject()
2798	textureData['Model'] = Obj.GetValue()
2799	textureData['SH Coeff'][1] = SetSHCoef()
2800	wx.CallAfter(UpdateTexture)
2801	G2plt.PlotTexture(G2frame,data)
2802
2803	def OnSHRefine(event):
2804	Obj = event.GetEventObject()
2805	textureData['SH Coeff'][0] = Obj.GetValue()
2806
2807	def OnSHShow(event):
2808	Obj = event.GetEventObject()
2809	textureData['SHShow'] = Obj.GetValue()
2810	wx.CallAfter(UpdateTexture)
2811
2812	def OnProjSel(event):
2813	Obj = event.GetEventObject()
2814	G2frame.Projection = Obj.GetValue()
2815	G2plt.PlotTexture(G2frame,data)
2816
2817	def OnColorSel(event):
2818	Obj = event.GetEventObject()
2819	G2frame.ContourColor = Obj.GetValue()
2820	G2plt.PlotTexture(G2frame,data)
2821
2822	def OnAngRef(event):
2823	Obj = event.GetEventObject()
2824	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2825
2826	def OnAngValue(event):
2827	Obj = event.GetEventObject()
2828	try:
2829	value = float(Obj.GetValue())
2830	except ValueError:
2831	value = textureData[valIndx[Obj.GetId()]][1]
2832	Obj.SetValue('%8.2f'%(value))
2833	textureData[valIndx[Obj.GetId()]][1] = value
2834
2835	def OnODFValue(event):
2836	Obj = event.GetEventObject()
2837	try:
2838	value = float(Obj.GetValue())
2839	except ValueError:
2840	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2841	Obj.SetValue('%8.3f'%(value))
2842	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2843	G2plt.PlotTexture(G2frame,data)
2844
2845	def OnPfType(event):
2846	Obj = event.GetEventObject()
2847	textureData['PlotType'] = Obj.GetValue()
2848	wx.CallAfter(UpdateTexture)
2849	G2plt.PlotTexture(G2frame,data)
2850
2851	def OnPFValue(event):
2852	Obj = event.GetEventObject()
2853	Saxis = Obj.GetValue().split()
2854	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2855	try:
2856	hkl = [int(Saxis[i]) for i in range(3)]
2857	except (ValueError,IndexError):
2858	hkl = textureData['PFhkl']
2859	if not np.any(np.array(hkl)): #can't be all zeros!
2860	hkl = textureData['PFhkl']
2861	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2862	textureData['PFhkl'] = hkl
2863	else:
2864	try:
2865	xyz = [float(Saxis[i]) for i in range(3)]
2866	except (ValueError,IndexError):
2867	xyz = textureData['PFxyz']
2868	if not np.any(np.array(xyz)): #can't be all zeros!
2869	xyz = textureData['PFxyz']
2870	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2871	textureData['PFxyz'] = xyz
2872	G2plt.PlotTexture(G2frame,data)
2873
2874	# UpdateTexture executable starts here
2875	G2frame.dataFrame.SetStatusText('')
2876	generalData = data['General']
2877	SGData = generalData['SGData']
2878	try:
2879	textureData = generalData['SH Texture']
2880	except KeyError: #fix old files!
2881	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2882	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2883	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2884	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2885	if 'SHShow' not in textureData: #another fix
2886	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2887	try: #another fix!
2888	x = textureData['PlotType']
2889	except KeyError:
2890	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2891	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2892	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2893	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2894	G2frame.dataFrame.RefineTexture.Enable(True)
2895	shAngles = ['omega','chi','phi']
2896	if Texture.GetSizer():
2897	Texture.GetSizer().Clear(True)
2898	mainSizer = wx.BoxSizer(wx.VERTICAL)
2899	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2900	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2901	titleSizer.Add(wx.StaticText(Texture,-1,
2902	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2903	0,wx.ALIGN_CENTER_VERTICAL)
2904	mainSizer.Add(titleSizer,0)
2905	mainSizer.Add((0,5),0)
2906	shSizer = wx.FlexGridSizer(1,6,5,5)
2907	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2908	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2909	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2910	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2911	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2912	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2913	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2914	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2915	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2916	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2917	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2918	shRef.SetValue(textureData['SH Coeff'][0])
2919	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2920	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2921	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2922	shShow.SetValue(textureData['SHShow'])
2923	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2924	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2925	mainSizer.Add(shSizer,0,0)
2926	mainSizer.Add((0,5),0)
2927	PTSizer = wx.FlexGridSizer(2,4,5,5)
2928	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2929	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2930	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2931	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2932	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2933	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2934	if 'Axial' not in textureData['PlotType']:
2935	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2936	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2937	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2938	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2939	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2940	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2941	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2942	PH = textureData['PFhkl']
2943	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2944	else:
2945	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2946	PX = textureData['PFxyz']
2947	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2948	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2949	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2950	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2951	if 'Axial' not in textureData['PlotType']:
2952	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2953	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2954	choice.sort()
2955	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2956	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2957	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2958	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2959	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2960	mainSizer.Add((0,5),0)
2961	if textureData['SHShow']:
2962	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2963	mainSizer.Add((0,5),0)
2964	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2965	ODFIndx = {}
2966	ODFkeys = textureData['SH Coeff'][1].keys()
2967	ODFkeys.sort()
2968	for item in ODFkeys:
2969	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2970	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2971	ODFIndx[ODFval.GetId()] = item
2972	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2973	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2974	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2975	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2976	mainSizer.Add((0,5),0)
2977	mainSizer.Add((0,5),0)
2978	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2979	mainSizer.Add((0,5),0)
2980	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2981	angIndx = {}
2982	valIndx = {}
2983	for item in ['Sample omega','Sample chi','Sample phi']:
2984	angRef = wx.CheckBox(Texture,-1,label=item+': ')
2985	angRef.SetValue(textureData[item][0])
2986	angIndx[angRef.GetId()] = item
2987	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
2988	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
2989	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
2990	valIndx[angVal.GetId()] = item
2991	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
2992	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
2993	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
2994	angSizer.Add((5,0),0)
2995	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
2996	Texture.SetSizer(mainSizer,True)
2997	if G2frame.dataFrame.PhaseUserSize is None:
2998	mainSizer.Fit(G2frame.dataFrame)
2999	Size = mainSizer.GetMinSize()
3000	Size[0] += 40
3001	Size[1] = max(Size[1],250) + 35
3002	Texture.SetSize(Size)
3003	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3004	Size[1] = min(Size[1],450)
3005	G2frame.dataFrame.setSizePosLeft(Size)
3006	else:
3007	Size = G2frame.dataFrame.PhaseUserSize
3008	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3009	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3010	G2frame.dataFrame.Update()
3011	################################################################################
3012	##### DData routines - GUI stuff in GSASIIddataGUI.py
3013	################################################################################
3014
3015	def OnHklfAdd(event):
3016	UseList = data['Histograms']
3017	keyList = UseList.keys()
3018	TextList = []
3019	if G2frame.PatternTree.GetCount():
3020	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3021	while item:
3022	name = G2frame.PatternTree.GetItemText(item)
3023	if name not in keyList and 'HKLF' in name:
3024	TextList.append(name)
3025	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3026	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3027	try:
3028	if dlg.ShowModal() == wx.ID_OK:
3029	result = dlg.GetSelections()
3030	for i in result:
3031	histoName = TextList[i]
3032	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3033	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3034	'Extinction':['Lorentzian','None',
3035	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3036	wx.BeginBusyCursor()
3037	UpdateHKLFdata(histoName)
3038	wx.EndBusyCursor()
3039	data['Histograms'] = UseList
3040	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3041	finally:
3042	dlg.Destroy()
3043
3044	def UpdateHKLFdata(histoName):
3045	generalData = data['General']
3046	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3047	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3048	SGData = generalData['SGData']
3049	Cell = generalData['Cell'][1:7]
3050	G,g = G2lat.cell2Gmat(Cell)
3051	for ref in reflData:
3052	H = ref[:3]
3053	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3054	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3055	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3056
3057	def OnPwdrAdd(event):
3058	generalData = data['General']
3059	SGData = generalData['SGData']
3060	UseList = data['Histograms']
3061	newList = []
3062	NShkl = len(G2spc.MustrainNames(SGData))
3063	NDij = len(G2spc.HStrainNames(SGData))
3064	keyList = UseList.keys()
3065	TextList = ['All PWDR']
3066	if G2frame.PatternTree.GetCount():
3067	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3068	while item:
3069	name = G2frame.PatternTree.GetItemText(item)
3070	if name not in keyList and 'PWDR' in name:
3071	TextList.append(name)
3072	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3073	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3074	try:
3075	if dlg.ShowModal() == wx.ID_OK:
3076	result = dlg.GetSelections()
3077	for i in result: newList.append(TextList[i])
3078	if 'All PWDR' in newList:
3079	newList = TextList[1:]
3080	for histoName in newList:
3081	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3082	UseList[histoName] = {'Histogram':histoName,'Show':False,
3083	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3084	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3085	[1.,1.,1.,0.,0.,0.],6*[False,]],
3086	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3087	NShkl[0.01,],NShkl[False,]],
3088	'HStrain':[NDij[0.0,],NDij[False,]],
3089	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3090	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3091	refList[generalData['Name']] = []
3092	data['Histograms'] = UseList
3093	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3094	finally:
3095	dlg.Destroy()
3096
3097	def OnDataDelete(event):
3098	UseList = data['Histograms']
3099	keyList = ['All',]+UseList.keys()
3100	keyList.sort()
3101	DelList = []
3102	if UseList:
3103	DelList = []
3104	dlg = wx.MultiChoiceDialog(G2frame,
3105	'Which histogram to delete from this phase?', 'Delete histogram',
3106	keyList, wx.CHOICEDLG_STYLE)
3107	try:
3108	if dlg.ShowModal() == wx.ID_OK:
3109	result = dlg.GetSelections()
3110	for i in result:
3111	DelList.append(keyList[i])
3112	if 'All' in DelList:
3113	DelList = keyList[1:]
3114	for i in DelList:
3115	del UseList[i]
3116	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3117	finally:
3118	dlg.Destroy()
3119
3120	################################################################################
3121	##### Rigid bodies
3122	################################################################################
3123
3124	def FillRigidBodyGrid(refresh=True):
3125	'''Fill the Rigid Body Phase information tab page.
3126	Note that the page is a ScrolledWindow, not a Grid
3127	'''
3128	def OnThermSel(event): #needs to be seen by VecRbSizer!
3129	Obj = event.GetEventObject()
3130	RBObj = Indx[Obj.GetId()]
3131	val = Obj.GetValue()
3132	if val == 'Uiso':
3133	RBObj['ThermalMotion'][0] = 'Uiso'
3134	elif val == 'T':
3135	RBObj['ThermalMotion'][0] = 'T'
3136	elif val == 'TL':
3137	RBObj['ThermalMotion'][0] = 'TL'
3138	elif val == 'TLS':
3139	RBObj['ThermalMotion'][0] = 'TLS'
3140	wx.CallAfter(FillRigidBodyGrid,True)
3141
3142	def ThermDataSizer(RBObj):
3143
3144	def OnThermval(event):
3145	Obj = event.GetEventObject()
3146	item = Indx[Obj.GetId()]
3147	try:
3148	val = float(Obj.GetValue())
3149	RBObj['ThermalMotion'][1][item] = val
3150	except ValueError:
3151	pass
3152	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3153	G2plt.PlotStructure(G2frame,data)
3154
3155	def OnTLSRef(event):
3156	Obj = event.GetEventObject()
3157	item = Indx[Obj.GetId()]
3158	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3159
3160	thermSizer = wx.FlexGridSizer(1,9,5,5)
3161	model = RBObj['ThermalMotion']
3162	if model[0] == 'Uiso':
3163	names = ['Uiso',]
3164	elif 'T' in model[0]:
3165	names = ['T11','T22','T33','T12','T13','T23']
3166	if 'L' in model[0]:
3167	names += ['L11','L22','L33','L12','L13','L23']
3168	if 'S' in model[0]:
3169	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3170	for i,name in enumerate(names):
3171	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3172	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3173	style=wx.TE_PROCESS_ENTER)
3174	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3175	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3176	Indx[thermVal.GetId()] = i
3177	thermSizer.Add(thermVal)
3178	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3179	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3180	Tcheck.SetValue(model[2][i])
3181	Indx[Tcheck.GetId()] = i
3182	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3183	return thermSizer
3184
3185	def LocationSizer(RBObj,rbType):
3186
3187	def OnOrigRef(event):
3188	RBObj['Orig'][1] = Ocheck.GetValue()
3189
3190	def OnOrienRef(event):
3191	RBObj['Orient'][1] = Qcheck.GetValue()
3192
3193	def OnOrigX(event):
3194	Obj = event.GetEventObject()
3195	item = Indx[Obj.GetId()]
3196	try:
3197	val = float(Obj.GetValue())
3198	RBObj['Orig'][0][item] = val
3199	Obj.SetValue('%8.5f'%(val))
3200	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3201	for i,id in enumerate(RBObj['Ids']):
3202	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3203	data['Drawing']['Atoms'] = []
3204	UpdateDrawAtoms(atomStyle)
3205	G2plt.PlotStructure(G2frame,data)
3206	except ValueError:
3207	pass
3208
3209	def OnOrien(event):
3210	Obj = event.GetEventObject()
3211	item = Indx[Obj.GetId()]
3212	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3213	V = np.inner(Bmat,V)
3214	try:
3215	val = float(Obj.GetValue())
3216	if item:
3217	V[item-1] = val
3218	else:
3219	A = val
3220	Obj.SetValue('%8.5f'%(val))
3221	V = np.inner(Amat,V)
3222	Q = G2mth.AVdeg2Q(A,V)
3223	if not any(Q):
3224	raise ValueError
3225	RBObj['Orient'][0] = Q
3226	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3227	for i,id in enumerate(RBObj['Ids']):
3228	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3229	data['Drawing']['Atoms'] = []
3230	UpdateDrawAtoms(atomStyle)
3231	G2plt.PlotStructure(G2frame,data)
3232	except ValueError:
3233	pass
3234
3235	topSizer = wx.FlexGridSizer(2,6,5,5)
3236	Orig = RBObj['Orig'][0]
3237	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3238	Orien = [Orien,]
3239	Orien.extend(OrienV/nl.norm(OrienV))
3240	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3241	for ix,x in enumerate(Orig):
3242	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3243	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3244	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3245	Indx[origX.GetId()] = ix
3246	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3247	topSizer.Add((5,0),)
3248	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3249	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3250	Ocheck.SetValue(RBObj['Orig'][1])
3251	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3252	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3253	for ix,x in enumerate(Orien):
3254	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3255	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3256	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3257	Indx[orien.GetId()] = ix
3258	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3259	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3260	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3261	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3262	Qcheck.SetValue(RBObj['Orient'][1])
3263	topSizer.Add(Qcheck)
3264	return topSizer
3265
3266	def ResrbSizer(RBObj):
3267	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3268
3269	def OnTorsionRef(event):
3270	Obj = event.GetEventObject()
3271	item = Indx[Obj.GetId()]
3272	RBObj['Torsions'][item][1] = Obj.GetValue()
3273
3274	def OnTorsion(event):
3275	Obj = event.GetEventObject()
3276	item = Indx[Obj.GetId()]
3277	try:
3278	val = float(Obj.GetValue())
3279	RBObj['Torsions'][item][0] = val
3280	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3281	for i,id in enumerate(RBObj['Ids']):
3282	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3283	except ValueError:
3284	pass
3285	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3286	data['Drawing']['Atoms'] = []
3287	UpdateDrawAtoms(atomStyle)
3288	drawAtoms.ClearSelection()
3289	G2plt.PlotStructure(G2frame,data)
3290
3291	def OnDelResRB(event):
3292	Obj = event.GetEventObject()
3293	RBId = Indx[Obj.GetId()]
3294	RBData['Residue'][RBId]['useCount'] -= 1
3295	RBObjs = data['RBModels']['Residue']
3296	for rbObj in RBObjs:
3297	if RBId == rbObj['RBId']:
3298	data['RBModels']['Residue'].remove(rbObj)
3299	G2plt.PlotStructure(G2frame,data)
3300	wx.CallAfter(FillRigidBodyGrid,True)
3301
3302	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3303	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3304	topLine = wx.BoxSizer(wx.HORIZONTAL)
3305	topLine.Add(wx.StaticText(RigidBodies,-1,
3306	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3307	rbId = RBObj['RBId']
3308	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3309	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3310	Indx[delRB.GetId()] = rbId
3311	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3312	resrbSizer.Add(topLine)
3313	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3314	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3315	torSizer = wx.FlexGridSizer(1,6,5,5)
3316	for itors,tors in enumerate(RBObj['Torsions']):
3317	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3318	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3319	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3320	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3321	Indx[torsTxt.GetId()] = itors
3322	torSizer.Add(torsTxt)
3323	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3324	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3325	torCheck.SetValue(tors[1])
3326	Indx[torCheck.GetId()] = itors
3327	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3328	resrbSizer.Add(torSizer)
3329	tchoice = ['None','Uiso','T','TL','TLS']
3330	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3331	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3332	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3333	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3334	Indx[thermSel.GetId()] = RBObj
3335	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3336	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3337	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3338	resrbSizer.Add(thermSizer)
3339	if RBObj['ThermalMotion'][0] != 'None':
3340	resrbSizer.Add(ThermDataSizer(RBObj))
3341	return resrbSizer
3342
3343	def VecrbSizer(RBObj):
3344	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3345
3346	def OnDelVecRB(event):
3347	Obj = event.GetEventObject()
3348	RBId = Indx[Obj.GetId()]
3349	RBData['Vector'][RBId]['useCount'] -= 1
3350	RBObjs = data['RBModels']['Vector']
3351	for rbObj in RBObjs:
3352	if RBId == rbObj['RBId']:
3353	data['RBModels']['Vector'].remove(rbObj)
3354	G2plt.PlotStructure(G2frame,data)
3355	wx.CallAfter(FillRigidBodyGrid,True)
3356
3357	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3358	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3359	topLine = wx.BoxSizer(wx.HORIZONTAL)
3360	topLine.Add(wx.StaticText(RigidBodies,-1,
3361	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3362	rbId = RBObj['RBId']
3363	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3364	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3365	Indx[delRB.GetId()] = rbId
3366	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3367	vecrbSizer.Add(topLine)
3368	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3369	tchoice = ['None','Uiso','T','TL','TLS']
3370	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3371	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3372	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3373	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3374	Indx[thermSel.GetId()] = RBObj
3375	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3376	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3377	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3378	vecrbSizer.Add(thermSizer)
3379	if RBObj['ThermalMotion'][0] != 'None':
3380	vecrbSizer.Add(ThermDataSizer(RBObj))
3381	return vecrbSizer
3382
3383	# FillRigidBodyGrid executable code starts here
3384	if refresh:
3385	RigidBodies.DestroyChildren()
3386	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3387	general = data['General']
3388	cx = general['AtomPtrs'][0]
3389	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3390	RBData = G2frame.PatternTree.GetItemPyData(
3391	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3392	Indx = {}
3393	atomStyle = 'balls & sticks'
3394	if 'macro' in general['Type']:
3395	atomStyle = 'sticks'
3396	G2frame.dataFrame.SetStatusText('')
3397	mainSizer = wx.BoxSizer(wx.VERTICAL)
3398	if not data['RBModels']:
3399	mainSizer.Add((5,5),0)
3400	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3401	mainSizer.Add((5,5),0)
3402	if 'Residue' in data['RBModels']:
3403	mainSizer.Add((5,5),0)
3404	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3405	mainSizer.Add((5,5),0)
3406	for RBObj in data['RBModels']['Residue']:
3407	mainSizer.Add(ResrbSizer(RBObj))
3408	if 'Vector' in data['RBModels']:
3409	mainSizer.Add((5,5),0)
3410	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3411	mainSizer.Add((5,5),0)
3412	for RBObj in data['RBModels']['Vector']:
3413	mainSizer.Add(VecrbSizer(RBObj))
3414
3415	RigidBodies.SetSizer(mainSizer)
3416	if G2frame.dataFrame.PhaseUserSize is None:
3417	mainSizer.FitInside(G2frame.dataFrame)
3418	Size = mainSizer.GetMinSize()
3419	Size[0] += 40
3420	Size[1] = max(Size[1],290) + 35
3421	RigidBodies.SetSize(Size)
3422	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3423	Size[1] = min(Size[1],450)
3424	G2frame.dataFrame.setSizePosLeft(Size)
3425	else:
3426	Size = G2frame.dataFrame.PhaseUserSize
3427	RigidBodies.SetSize(Size)
3428	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3429	G2frame.dataFrame.Update()
3430
3431	def OnRBCopyParms(event):
3432	RBObjs = []
3433	for rbType in ['Vector','Residue']:
3434	RBObjs += data['RBModels'].get(rbType,[])
3435	if not len(RBObjs):
3436	print '** ERROR - no rigid bodies defined **'
3437	return
3438	if len(RBObjs) == 1:
3439	print '** INFO - only one rigid body defined; nothing to copy to **'
3440	return
3441	Source = []
3442	sourceRB = {}
3443	for RBObj in RBObjs:
3444	Source.append(RBObj['RBname'])
3445	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3446	if dlg.ShowModal() == wx.ID_OK:
3447	sel = dlg.GetSelection()
3448	name = Source[sel]
3449	for item in ['Orig','Orient','ThermalMotion']:
3450	sourceRB.update({item:RBObjs[sel][item],})
3451	dlg.Destroy()
3452	if not sourceRB:
3453	return
3454	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3455	if dlg.ShowModal() == wx.ID_OK:
3456	sel = dlg.GetSelections()
3457	for x in sel:
3458	RBObjs[x].update(copy.copy(sourceRB))
3459	G2plt.PlotStructure(G2frame,data)
3460	wx.CallAfter(FillRigidBodyGrid(True))
3461
3462	def OnRBAssign(event):
3463
3464	G2frame.dataFrame.SetStatusText('')
3465	RBData = G2frame.PatternTree.GetItemPyData(
3466	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3467	rbNames = {}
3468	for rbVec in RBData['Vector']:
3469	if rbVec != 'AtInfo':
3470	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3471	for rbRes in RBData['Residue']:
3472	if rbRes != 'AtInfo':
3473	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3474	if not rbNames:
3475	print '** ERROR - no rigid bodies defined **'
3476	return
3477	general = data['General']
3478	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3479	cx,ct = general['AtomPtrs'][:2]
3480	atomData = data['Atoms']
3481	Indx = {}
3482	atInd = [-1,-1,-1]
3483	data['testRBObj'] = {}
3484
3485	def Draw():
3486
3487	def OnOk(event):
3488	rbType = data['testRBObj']['rbType']
3489	RBObjs = data['RBModels'].get(rbType,[])
3490	rbObj = data['testRBObj']['rbObj']
3491	rbId = rbObj['RBId']
3492	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3493	Ids = []
3494	dmax = 0.0
3495	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3496	for xyz in newXYZ:
3497	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3498	dmax = max(dmax,np.min(dist))
3499	id = np.argmin(dist)
3500	Ids.append(atomData[id][-1])
3501	atomData[id][cx:cx+3] = xyz
3502	if dmax > 0.5:
3503	print '** WARNING - some atoms not found or misidentified **'
3504	print '** check torsion angles & try again **'
3505	OkBtn.SetLabel('Not Ready')
3506	OkBtn.Enable(False)
3507	return
3508	rbObj['Ids'] = Ids
3509	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3510	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3511	RBObjs.append(rbObj)
3512	data['RBModels'][rbType] = RBObjs
3513	RBData[rbType][rbId]['useCount'] += 1
3514	del data['testRBObj']
3515	G2plt.PlotStructure(G2frame,data)
3516	FillRigidBodyGrid(True)
3517
3518	def OnCancel(event):
3519	del data['testRBObj']
3520	FillRigidBodyGrid(True)
3521
3522	def OnRBSel(event):
3523	selection = rbSel.GetValue()
3524	rbType,rbId = rbNames[selection]
3525	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3526	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3527	data['testRBObj']['rbType'] = rbType
3528	data['testRBObj']['rbData'] = RBData
3529	data['testRBObj']['Sizers'] = {}
3530	rbRef = RBData[rbType][rbId]['rbRef']
3531	data['testRBObj']['rbRef'] = rbRef
3532	refType = []
3533	refName = []
3534	for ref in rbRef[:3]:
3535	reftype = data['testRBObj']['rbAtTypes'][ref]
3536	refType.append(reftype)
3537	refName.append(reftype+' '+str(rbRef[0]))
3538	atNames,AtNames = fillAtNames(refType,atomData,ct)
3539	data['testRBObj']['atNames'] = atNames
3540	data['testRBObj']['AtNames'] = AtNames
3541	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3542	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3543	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3544	data['testRBObj']['torAtms'] = []
3545	for item in RBData[rbType][rbId].get('rbSeq',[]):
3546	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3547	data['testRBObj']['torAtms'].append([-1,-1,-1])
3548	Draw()
3549
3550	def fillAtNames(refType,atomData,ct):
3551	atNames = [{},{},{}]
3552	AtNames = {}
3553	for iatm,atom in enumerate(atomData):
3554	AtNames[atom[ct-1]] = iatm
3555	for i,reftype in enumerate(refType):
3556	if atom[ct] == reftype:
3557	atNames[i][atom[ct-1]] = iatm
3558	return atNames,AtNames
3559
3560	def OnAtOrigPick(event):
3561	Obj = event.GetEventObject()
3562	item = Indx[Obj.GetId()]
3563	atName = Obj.GetValue()
3564	rbType = data['testRBObj']['rbType']
3565	atInd[0] = atNames[item][atName]
3566	if 'Vector' in rbType:
3567	rbObj = data['testRBObj']['rbObj']
3568	rbId = rbObj['RBId']
3569	rbRef = data['testRBObj']['rbRef']
3570	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3571	nref = atNames[item][atName]
3572	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3573	Nxyz = np.array(atomData[nref][cx:cx+3])
3574	Orig = Nxyz-Oxyz
3575	data['testRBObj']['rbObj']['Orig'][0] = Orig
3576	else:
3577	Orig = atomData[atNames[item][atName]][cx:cx+3]
3578	data['testRBObj']['rbObj']['Orig'][0] = Orig
3579	for x,item in zip(Orig,Xsizers):
3580	item.SetLabel('%10.5f'%(x))
3581	G2plt.PlotStructure(G2frame,data)
3582
3583	def OnAtQPick(event):
3584	Obj = event.GetEventObject()
3585	item = Indx[Obj.GetId()]
3586	atName = Obj.GetValue()
3587	atInd[item] = atNames[item][atName]
3588	if any([x<0 for x in atInd]):
3589	return
3590	OkBtn.SetLabel('OK')
3591	OkBtn.Enable(True)
3592	rbType = data['testRBObj']['rbType']
3593	rbObj = data['testRBObj']['rbObj']
3594	rbId = rbObj['RBId']
3595	rbRef = data['testRBObj']['rbRef']
3596	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3597	rbOrig = rbXYZ[rbRef[0]]
3598	VAR = rbXYZ[rbRef[1]]-rbOrig
3599	VBR = rbXYZ[rbRef[2]]-rbOrig
3600	if rbType == 'Vector':
3601	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3602	else:
3603	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3604	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3605	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3606	VCC = np.cross(VAR,VAC)
3607	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3608	VAR = G2mth.prodQVQ(QuatA,VAR)
3609	VBR = G2mth.prodQVQ(QuatA,VBR)
3610	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3611	QuatC = G2mth.prodQQ(QuatB,QuatA)
3612	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3613	for x,item in zip(QuatC,Osizers):
3614	item.SetLabel('%10.4f'%(x))
3615	if rbType == 'Vector':
3616	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3617	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3618	Orig = Nxyz-Oxyz
3619	data['testRBObj']['rbObj']['Orig'][0] = Orig
3620	for x,item in zip(Orig,Xsizers):
3621	item.SetLabel('%10.5f'%(x))
3622	G2plt.PlotStructure(G2frame,data)
3623
3624	def OnTorAngle(event):
3625	OkBtn.SetLabel('OK')
3626	OkBtn.Enable(True)
3627	Obj = event.GetEventObject()
3628	[tor,torSlide] = Indx[Obj.GetId()]
3629	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3630	try:
3631	value = float(Obj.GetValue())
3632	except ValueError:
3633	value = Tors[0]
3634	Tors[0] = value
3635	Obj.SetValue('%8.3f'%(value))
3636	torSlide.SetValue(int(value*10))
3637	G2plt.PlotStructure(G2frame,data)
3638
3639	def OnTorSlide(event):
3640	OkBtn.SetLabel('OK')
3641	OkBtn.Enable(True)
3642	Obj = event.GetEventObject()
3643	tor,ang = Indx[Obj.GetId()]
3644	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3645	val = float(Obj.GetValue())/10.
3646	Tors[0] = val
3647	ang.SetValue('%8.3f'%(val))
3648	G2plt.PlotStructure(G2frame,data)
3649
3650	if len(data['testRBObj']):
3651	G2plt.PlotStructure(G2frame,data)
3652
3653	RigidBodies.DestroyChildren()
3654	mainSizer = wx.BoxSizer(wx.VERTICAL)
3655	mainSizer.Add((5,5),0)
3656	if data['testRBObj']:
3657	Xsizers = []
3658	Osizers = []
3659	rbObj = data['testRBObj']['rbObj']
3660	rbName = rbObj['RBname']
3661	rbId = rbObj['RBId']
3662	Orig = rbObj['Orig'][0]
3663	Orien = rbObj['Orient'][0]
3664	rbRef = data['testRBObj']['rbRef']
3665	Torsions = rbObj['Torsions']
3666	refName = []
3667	for ref in rbRef:
3668	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3669	atNames = data['testRBObj']['atNames']
3670	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3671	0,wx.ALIGN_CENTER_VERTICAL)
3672	mainSizer.Add((5,5),0)
3673	OriSizer = wx.FlexGridSizer(1,5,5,5)
3674	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3675	for ix,x in enumerate(Orig):
3676	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3677	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3678	Xsizers.append(origX)
3679	OriSizer.Add((5,0),)
3680	if len(atomData):
3681	choice = atNames[0].keys()
3682	choice.sort()
3683	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3684	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3685	for ix,x in enumerate(Orien):
3686	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3687	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3688	Osizers.append(orien)
3689	data['testRBObj']['Sizers']['Osizers'] = Osizers
3690	mainSizer.Add(OriSizer)
3691	mainSizer.Add((5,5),0)
3692	RefSizer = wx.FlexGridSizer(1,7,5,5)
3693	if len(atomData):
3694	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3695	for i in [0,1,2]:
3696	choice = ['',]+atNames[i].keys()
3697	choice.sort()
3698	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3699	atPick = wx.ComboBox(RigidBodies,-1,value='',
3700	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3701	if i:
3702	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3703	else:
3704	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3705	Indx[atPick.GetId()] = i
3706	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3707	mainSizer.Add(RefSizer)
3708	mainSizer.Add((5,5),0)
3709	if Torsions:
3710	AtNames = data['testRBObj']['AtNames']
3711	rbAtTypes = data['testRBObj']['rbAtTypes']
3712	rbSeq = RBData['Residue'][rbId]['rbSeq']
3713	TorSizer = wx.FlexGridSizer(1,4)
3714	TorSizer.AddGrowableCol(1,1)
3715	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3716	torName = ''
3717	for item in [seq[0],seq[1],seq[3][0]]:
3718	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3719	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3720	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3721	torSlide.SetRange(0,3600)
3722	torSlide.SetValue(int(torsion[0]*10.))
3723	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3724	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3725	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3726	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3727	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3728	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3729	Indx[torSlide.GetId()] = [t,ang]
3730	Indx[ang.GetId()] = [t,torSlide]
3731	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3732	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3733	else:
3734	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3735	else:
3736	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3737	mainSizer.Add((5,5),0)
3738	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3739	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3740	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3741	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3742	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3743	topSizer.Add((5,5),0)
3744	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3745	mainSizer.Add(topSizer)
3746
3747	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3748	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3749	OkBtn.Enable(False)
3750	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3751	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3752	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3753	btnSizer.Add((20,20),1)
3754	btnSizer.Add(OkBtn)
3755	btnSizer.Add(CancelBtn)
3756	btnSizer.Add((20,20),1)
3757	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3758	RigidBodies.SetSizer(mainSizer)
3759	Size = mainSizer.Fit(RigidBodies)
3760	Size[0] += 40
3761	Size[1] = min(max(Size[1],290) + 35,560)
3762	RigidBodies.SetSize(Size)
3763	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3764	G2frame.dataFrame.setSizePosLeft(Size)
3765	Draw()
3766
3767	def OnAutoFindResRB(event):
3768	RBData = G2frame.PatternTree.GetItemPyData(
3769	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3770	rbKeys = RBData['Residue'].keys()
3771	rbKeys.remove('AtInfo')
3772	if not len(rbKeys):
3773	print '** ERROR - no residue rigid bodies are defined **'
3774	return
3775	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3776	RBIds = dict(zip(RBNames,rbKeys))
3777	general = data['General']
3778	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3779	Atoms = data['Atoms']
3780	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3781	if 'macro' not in general['Type']:
3782	print '** ERROR - this phase is not a macromolecule **'
3783	return
3784	if not len(Atoms):
3785	print '** ERROR - this phase has no atoms **'
3786	return
3787	RBObjs = []
3788	cx,ct = general['AtomPtrs'][:2]
3789	iatm = 0
3790	wx.BeginBusyCursor()
3791	try:
3792	while iatm < len(Atoms):
3793	atom = Atoms[iatm]
3794	res = atom[1].strip()
3795	numChain = ' %s %s'%(atom[0],atom[2])
3796	if res not in RBIds or atom[ct-1] == 'OXT':
3797	iatm += 1
3798	continue #skip for OXT, water molecules, etc.
3799	rbRes = RBData['Residue'][RBIds[res]]
3800	rbRef = rbRes['rbRef']
3801	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3802	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3803	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3804	rbAtoms = []
3805	rbIds = []
3806	for iratm in range(len(rbRes['atNames'])):
3807	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3808	rbIds.append(Atoms[iatm][20])
3809	iatm += 1 #puts this at beginning of next residue?
3810	Orig = rbAtoms[rbRef[0]]
3811	rbObj['RBId'] = RBIds[res]
3812	rbObj['Ids'] = rbIds
3813	rbObj['Orig'] = [Orig,False]
3814	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3815	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3816	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3817	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3818	VCC = np.cross(VAR,VAC)
3819	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3820	VAR = G2mth.prodQVQ(QuatA,VAR)
3821	VBR = G2mth.prodQVQ(QuatA,VBR)
3822	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3823	QuatC = G2mth.prodQQ(QuatB,QuatA)
3824	rbObj['Orient'] = [QuatC,' ']
3825	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3826	SXYZ = []
3827	TXYZ = []
3828	rbObj['Torsions'] = []
3829	for i,xyz in enumerate(rbRes['rbXYZ']):
3830	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3831	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3832	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3833	VBR = SXYZ[Oatm]-SXYZ[Patm]
3834	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3835	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3836	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3837	ang = 180.*D/np.pi
3838	rbObj['Torsions'].append([ang,False])
3839	for ride in Riders:
3840	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3841	rbRes['useCount'] += 1
3842	RBObjs.append(rbObj)
3843	data['RBModels']['Residue'] = RBObjs
3844	for RBObj in RBObjs:
3845	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3846	for i,id in enumerate(RBObj['Ids']):
3847	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3848	finally:
3849	wx.EndBusyCursor()
3850	wx.CallAfter(FillRigidBodyGrid,True)
3851
3852	def OnRBRemoveAll(event):
3853	data['RBModels']['Residue'] = []
3854	data['RBModels']['Vector'] = []
3855	RBData = G2frame.PatternTree.GetItemPyData(
3856	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3857	for RBType in ['Vector','Residue']:
3858	for rbId in RBData[RBType]:
3859	RBData[RBType][rbId]['useCount'] = 0
3860	FillRigidBodyGrid(True)
3861
3862	def OnGlobalResRBRef(event):
3863	RBObjs = data['RBModels']['Residue']
3864	names = ['Origin','Orient. angle','Full Orient.']
3865	nTor = 0
3866	for rbObj in RBObjs:
3867	nTor = max(nTor,len(rbObj['Torsions']))
3868	names += ['Torsion '+str(i) for i in range(nTor)]
3869	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3870	if dlg.ShowModal() == wx.ID_OK:
3871	sel = dlg.GetSelections()
3872	parms = []
3873	for x in sel:
3874	parms.append(names[x])
3875	wx.BeginBusyCursor()
3876	try:
3877	for rbObj in RBObjs:
3878	if 'Origin' in parms:
3879	rbObj['Orig'][1] = True
3880	else:
3881	rbObj['Orig'][1] = False
3882	if 'Full Orient.' in parms:
3883	rbObj['Orient'][1] = 'AV'
3884	elif 'Orient. angle' in parms:
3885	rbObj['Orient'][1] = 'A'
3886	else:
3887	rbObj['Orient'][1] = ' '
3888	for i in range(len(rbObj['Torsions'])):
3889	if 'Torsion '+str(i) in parms:
3890	rbObj['Torsions'][i][1] = True
3891	else:
3892	rbObj['Torsions'][i][1] = False
3893	finally:
3894	wx.EndBusyCursor()
3895	FillRigidBodyGrid()
3896
3897
3898	################################################################################
3899	##### Pawley routines
3900	################################################################################
3901
3902	def FillPawleyReflectionsGrid():
3903	def KeyEditPawleyGrid(event):
3904	colList = G2frame.PawleyRefl.GetSelectedCols()
3905	PawleyPeaks = data['Pawley ref']
3906	if event.GetKeyCode() == wx.WXK_RETURN:
3907	event.Skip(True)
3908	elif event.GetKeyCode() == wx.WXK_CONTROL:
3909	event.Skip(True)
3910	elif event.GetKeyCode() == wx.WXK_SHIFT:
3911	event.Skip(True)
3912	elif colList:
3913	G2frame.PawleyRefl.ClearSelection()
3914	key = event.GetKeyCode()
3915	for col in colList:
3916	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3917	if key == 89: #'Y'
3918	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3919	elif key == 78: #'N'
3920	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3921	FillPawleyReflectionsGrid()
3922
3923	# FillPawleyReflectionsGrid executable starts here
3924	G2frame.dataFrame.SetStatusText('')
3925	if 'Pawley ref' in data:
3926	PawleyPeaks = data['Pawley ref']
3927	rowLabels = []
3928	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3929	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3930	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3931	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3932	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3933	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3934	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3935	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3936	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3937	if c in [5,6]:
3938	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3939	else:
3940	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3941	G2frame.PawleyRefl.SetMargins(0,0)
3942	G2frame.PawleyRefl.AutoSizeColumns(False)
3943	if G2frame.dataFrame.PhaseUserSize is None:
3944	G2frame.dataFrame.setSizePosLeft([500,300])
3945	else:
3946	G2frame.dataFrame.Update()
3947
3948	def OnPawleyLoad(event):
3949	generalData = data['General']
3950	dmin = generalData['Pawley dmin']
3951	cell = generalData['Cell'][1:7]
3952	A = G2lat.cell2A(cell)
3953	SGData = generalData['SGData']
3954	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3955	PawleyPeaks = []
3956	wx.BeginBusyCursor()
3957	try:
3958	for h,k,l,d in HKLd:
3959	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3960	if not ext:
3961	mul *= 2 #for powder multiplicity
3962	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3963	finally:
3964	wx.EndBusyCursor()
3965	data['Pawley ref'] = PawleyPeaks
3966	FillPawleyReflectionsGrid()
3967
3968	def OnPawleyEstimate(event):
3969	try:
3970	Refs = data['Pawley ref']
3971	Histograms = data['Histograms']
3972	except KeyError:
3973	print '** Error - no histograms defined for this phase **'
3974	return
3975	HistoNames = Histograms.keys()
3976	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3977	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3978	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
3979	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3980	wave = G2mth.getWave(Inst)
3981	posCorr = Inst['Zero'][1]
3982	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
3983
3984	wx.BeginBusyCursor()
3985	try:
3986	for ref in Refs:
3987	pos = 2.0asind(wave/(2.0ref[4]))
3988	if 'Bragg' in Sample['Type']:
3989	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
3990	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
3991	else: #Debye-Scherrer - simple but maybe not right
3992	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
3993	indx = np.searchsorted(xdata[0],pos)
3994	try:
3995	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
3996	dx = xdata[0][indx+1]-xdata[0][indx]
3997	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
3998	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
3999	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
4000	ref[6] /= (Lorenzpolaref[3])
4001	except IndexError:
4002	pass
4003	finally:
4004	wx.EndBusyCursor()
4005	FillPawleyReflectionsGrid()
4006
4007	def OnPawleyUpdate(event):
4008	try:
4009	Refs = data['Pawley ref']
4010	Histograms = data['Histograms']
4011	except KeyError:
4012	print '** Error - no histograms defined for this phase **'
4013	return
4014	HistoNames = Histograms.keys()
4015	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4016	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4017
4018	wx.BeginBusyCursor()
4019	try:
4020	for iref,ref in enumerate(Refs):
4021	try:
4022	if refData[iref][9] < 0.:
4023	ref[6] = abs(refData[iref][9])
4024	ref[7] = 1.0
4025	except IndexError:
4026	pass
4027	finally:
4028	wx.EndBusyCursor()
4029	FillPawleyReflectionsGrid()
4030
4031	def OnPawleyDelete(event): #doesn't work
4032	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
4033	wx.YES_NO \| wx.ICON_QUESTION)
4034	try:
4035	result = dlg.ShowModal()
4036	if result == wx.ID_YES:
4037	Refs = data['Pawley ref']
4038	Ind = G2frame.PawleyRefl.GetSelectedRows()
4039	Ind.sort()
4040	Ind.reverse()
4041	for ind in Ind:
4042	Refs = np.delete(Refs,ind,0)
4043	data['Pawley ref'] = Refs
4044	FillPawleyReflectionsGrid()
4045	finally:
4046	dlg.Destroy()
4047
4048	################################################################################
4049	##### Fourier routines
4050	################################################################################
4051
4052	def FillMapPeaksGrid():
4053
4054	def RowSelect(event):
4055	r,c = event.GetRow(),event.GetCol()
4056	if r < 0 and c < 0:
4057	if MapPeaks.IsSelection():
4058	MapPeaks.ClearSelection()
4059	else:
4060	for row in range(MapPeaks.GetNumberRows()):
4061	MapPeaks.SelectRow(row,True)
4062
4063	elif c < 0: #only row clicks
4064	if event.ControlDown():
4065	if r in MapPeaks.GetSelectedRows():
4066	MapPeaks.DeselectRow(r)
4067	else:
4068	MapPeaks.SelectRow(r,True)
4069	elif event.ShiftDown():
4070	indxs = MapPeaks.GetSelectedRows()
4071	MapPeaks.ClearSelection()
4072	ibeg = 0
4073	if indxs:
4074	ibeg = indxs[-1]
4075	for row in range(ibeg,r+1):
4076	MapPeaks.SelectRow(row,True)
4077	else:
4078	MapPeaks.ClearSelection()
4079	MapPeaks.SelectRow(r,True)
4080	elif r < 0: #a column pick
4081	mapPeaks = data['Map Peaks']
4082	c = event.GetCol()
4083	if colLabels[c] == 'mag':
4084	mapPeaks = G2mth.sortArray(mapPeaks,c,reverse=True)
4085	elif colLabels[c] in ['x','y','z','dzero']:
4086	mapPeaks = G2mth.sortArray(mapPeaks,c)
4087	else:
4088	return
4089	data['Map Peaks'] = mapPeaks
4090	wx.CallAfter(FillMapPeaksGrid)
4091	G2plt.PlotStructure(G2frame,data)
4092
4093	if G2frame.dataFrame.PhaseUserSize is None:
4094	G2frame.dataFrame.setSizePosLeft([450,300])
4095	else:
4096	G2frame.dataFrame.Update()
4097	G2frame.dataFrame.SetStatusText('')
4098	if 'Map Peaks' in data:
4099	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4100	mapPeaks = data['Map Peaks']
4101	rowLabels = []
4102	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4103	colLabels = ['mag','x','y','z','dzero']
4104	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4105	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4106	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4107	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4108	for r in range(MapPeaks.GetNumberRows()):
4109	for c in range(MapPeaks.GetNumberCols()):
4110	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4111	MapPeaks.SetMargins(0,0)
4112	MapPeaks.AutoSizeColumns(False)
4113
4114	def OnPeaksMove(event):
4115	if 'Map Peaks' in data:
4116	mapPeaks = np.array(data['Map Peaks'])
4117	peakMax = np.max(mapPeaks.T[0])
4118	Ind = MapPeaks.GetSelectedRows()
4119	for ind in Ind:
4120	mag,x,y,z,d = mapPeaks[ind]
4121	AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
4122
4123	def OnPeaksClear(event):
4124	data['Map Peaks'] = []
4125	FillMapPeaksGrid()
4126	G2plt.PlotStructure(G2frame,data)
4127
4128	def OnPeaksDelete(event):
4129	if 'Map Peaks' in data:
4130	mapPeaks = data['Map Peaks']
4131	Ind = MapPeaks.GetSelectedRows()
4132	Ind.sort()
4133	Ind.reverse()
4134	for ind in Ind:
4135	mapPeaks = np.delete(mapPeaks,ind,0)
4136	data['Map Peaks'] = mapPeaks
4137	FillMapPeaksGrid()
4138	G2plt.PlotStructure(G2frame,data)
4139
4140	def OnPeaksEquiv(event):
4141	if 'Map Peaks' in data:
4142	mapPeaks = data['Map Peaks']
4143	Ind = MapPeaks.GetSelectedRows()
4144	if Ind:
4145	wx.BeginBusyCursor()
4146	try:
4147	Ind = G2mth.PeaksEquiv(data,Ind)
4148	for r in range(MapPeaks.GetNumberRows()):
4149	if r in Ind:
4150	MapPeaks.SelectRow(r,addToSelected=True)
4151	else:
4152	MapPeaks.DeselectRow(r)
4153	finally:
4154	wx.EndBusyCursor()
4155	G2plt.PlotStructure(G2frame,data)
4156
4157	def OnShowBonds(event):
4158	generalData = data['General'