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source: trunk/GSASIIphsGUI.py @ 924

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