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source: trunk/GSASIIphsGUI.py @ 1152

Last change on this file since 1152 was 1150, checked in by toby, 12 years ago
Catch phase w/o histogram error
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-11-25 03:08:18 +0000 (Mon, 25 Nov 2013) $
5	# $Author: vondreele $
6	# $Revision: 1150 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 1150 2013-11-25 03:08:18Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	-------------------------
13
14	Module to create the GUI for display of phase information
15	in the data display window when a phase is selected.
16	Phase information is stored in one or more
17	:ref:`Phase Tree Item <Phase_table>` objects.
18	Note that there are functions
19	that respond to some tabs in the phase GUI in other modules
20	(such as GSASIIddata).
21
22	'''
23	import os.path
24	import wx
25	import wx.grid as wg
26	import wx.lib.gridmovers as wgmove
27	import wx.wizard as wz
28	import wx.lib.scrolledpanel as wxscroll
29	import matplotlib as mpl
30	import math
31	import copy
32	import time
33	import sys
34	import random as ran
35	import cPickle
36	import GSASIIpath
37	GSASIIpath.SetVersionNumber("$Revision: 1150 $")
38	import GSASIIlattice as G2lat
39	import GSASIIspc as G2spc
40	import GSASIIElem as G2elem
41	import GSASIIElemGUI as G2elemGUI
42	import GSASIIddataGUI as G2ddG
43	import GSASIIplot as G2plt
44	import GSASIIgrid as G2gd
45	import GSASIIIO as G2IO
46	import GSASIIstrMain as G2stMn
47	import GSASIImath as G2mth
48	import GSASIIpwd as G2pwd
49	import GSASIIpy3 as G2py3
50	import numpy as np
51	import numpy.linalg as nl
52	import numpy.ma as ma
53
54	VERY_LIGHT_GREY = wx.Colour(235,235,235)
55	WHITE = wx.Colour(255,255,255)
56	BLACK = wx.Colour(0,0,0)
57	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
58	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
59	# trig functions in degrees
60	sind = lambda x: np.sin(x*np.pi/180.)
61	tand = lambda x: np.tan(x*np.pi/180.)
62	cosd = lambda x: np.cos(x*np.pi/180.)
63	asind = lambda x: 180.*np.arcsin(x)/np.pi
64	acosd = lambda x: 180.*np.arccos(x)/np.pi
65
66	def SetPhaseWindow(mainFrame,phasePage,mainSizer):
67	phasePage.SetSizer(mainSizer)
68	Size = mainSizer.GetMinSize()
69	Size[0] += 40
70	Size[1] = max(Size[1],430) + 35
71	phasePage.SetSize(Size)
72	phasePage.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
73	mainFrame.setSizePosLeft(Size)
74
75	def UpdatePhaseData(G2frame,Item,data,oldPage):
76	'''Create the data display window contents when a phase is clicked on
77	in the main (data tree) window.
78	Called only from :meth:`GSASIIgrid.MovePatternTreeToGrid`,
79	which in turn is called from :meth:`GSASII.GSASII.OnPatternTreeSelChanged`
80	when a tree item is selected.
81
82	:param wx.frame G2frame: the main GSAS-II frame object
83	:param wx.TreeItemId Item: the tree item that was selected
84	:param dict data: all the information on the phase in a dictionary
85	:param int oldPage: This sets a tab to select when moving
86	from one phase to another, in which case the same tab is selected
87	to display first. This is set only when the previous data tree
88	selection is a phase, if not the value is None. The default action
89	is to bring up the General tab.
90
91	'''
92
93	#patch
94	if 'RBModels' not in data:
95	data['RBModels'] = {}
96	if 'MCSA' not in data:
97	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[.8,1.2],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
98	if isinstance(data['MCSA']['Results'],dict):
99	data['MCSA']['Results'] = []
100	#end patch
101
102	global rbAtmDict
103	rbAtmDict = {}
104	if G2frame.dataDisplay:
105	G2frame.dataDisplay.Destroy()
106	PhaseName = G2frame.PatternTree.GetItemText(Item)
107	G2gd.SetDataMenuBar(G2frame)
108	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
109	G2frame.dataFrame.CreateStatusBar()
110	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
111	G2frame.dataDisplay.gridList = [] # list of all grids in notebook
112	# UpdatePhaseData execution continues below
113
114	def SetupGeneral():
115	generalData = data['General']
116	atomData = data['Atoms']
117	generalData['AtomTypes'] = []
118	generalData['Isotopes'] = {}
119	# various patches
120	if 'Isotope' not in generalData:
121	generalData['Isotope'] = {}
122	if 'Data plot type' not in generalData:
123	generalData['Data plot type'] = 'Mustrain'
124	if 'POhkl' not in generalData:
125	generalData['POhkl'] = [0,0,1]
126	if 'Map' not in generalData:
127	generalData['Map'] = mapDefault
128	if 'Flip' not in generalData:
129	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
130	'k-factor':0.1,'k-Max':20.}
131	if 'doPawley' not in generalData:
132	generalData['doPawley'] = False
133	if 'Pawley dmin' not in generalData:
134	generalData['Pawley dmin'] = 1.0
135	if 'Pawley neg wt' not in generalData:
136	generalData['Pawley neg wt'] = 0.0
137	if 'Algolrithm' in generalData.get('MCSA controls',{}) or \
138	'MCSA controls' not in generalData:
139	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.,0.001,50],
140	'dmin':2.0,'Algorithm':'fast','Jump coeff':[0.95,0.5],'boltzmann':1.0,
141	'fast parms':[1.0,1.0,1.0],'log slope':0.9,'Cycles':1,'Results':[]}
142	if 'AtomPtrs' not in generalData:
143	generalData['AtomPtrs'] = [3,1,7,9]
144	if generalData['Type'] =='macromolecular':
145	generalData['AtomPtrs'] = [6,4,10,12]
146	# end of patches
147	cx,ct,cs,cia = generalData['AtomPtrs']
148	generalData['NoAtoms'] = {}
149	generalData['BondRadii'] = []
150	generalData['AngleRadii'] = []
151	generalData['vdWRadii'] = []
152	generalData['AtomMass'] = []
153	generalData['Color'] = []
154	generalData['Mydir'] = G2frame.dirname
155	for atom in atomData:
156	atom[ct] = atom[ct].lower().capitalize() #force to standard form
157	if generalData['AtomTypes'].count(atom[ct]):
158	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
159	elif atom[ct] != 'UNK':
160	Info = G2elem.GetAtomInfo(atom[ct])
161	generalData['AtomTypes'].append(atom[ct])
162	generalData['Z'] = Info['Z']
163	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
164	generalData['BondRadii'].append(Info['Drad'])
165	generalData['AngleRadii'].append(Info['Arad'])
166	generalData['vdWRadii'].append(Info['Vdrad'])
167	if atom[ct] in generalData['Isotope']:
168	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
169	else:
170	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
171	generalData['AtomMass'].append(Info['Mass'])
172	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
173	generalData['Color'].append(Info['Color'])
174	F000X = 0.
175	F000N = 0.
176	for i,elem in enumerate(generalData['AtomTypes']):
177	F000X += generalData['NoAtoms'][elem]*generalData['Z']
178	isotope = generalData['Isotope'][elem]
179	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
180	generalData['F000X'] = F000X
181	generalData['F000N'] = F000N
182
183
184	################################################################################
185	##### General phase routines
186	################################################################################
187
188	def UpdateGeneral():
189	'''Draw the controls for the General phase data subpage
190	'''
191
192	""" This is the default dictionary structure for phase data
193	(taken from GSASII.py)
194	'General':{
195	'Name':PhaseName
196	'Type':'nuclear'
197	'SGData':SGData
198	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
199	'AtomPtrs':[]
200	'Histogram list':['',]
201	'Pawley dmin':1.0,
202	'Pawley neg wt':0.0}
203	'Atoms':[]
204	'Drawing':{}
205	"""
206	# UpdateGeneral execution starts here
207	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
208	SetupGeneral()
209	generalData = data['General']
210	Map = generalData['Map']
211	Flip = generalData['Flip']
212	MCSAdata = generalData['MCSA controls']
213	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
214	# UpdateGeneral execution continues below
215
216	def NameSizer():
217	def OnPhaseName(event):
218	oldName = generalData['Name']
219	generalData['Name'] = NameTxt.GetValue()
220	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
221	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
222	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
223	#Hmm, need to change phase name key in Reflection Lists for each histogram
224
225	def OnPhaseType(event):
226	if not generalData['AtomTypes']: #can change only if no atoms!
227	generalData['Type'] = TypeTxt.GetValue()
228	wx.CallAfter(UpdateGeneral)
229	else:
230	TypeTxt.SetValue(generalData['Type'])
231
232	def OnSpaceGroup(event):
233	SpcGp = SGTxt.GetValue()
234	SGErr,SGData = G2spc.SpcGroup(SpcGp)
235	# try a lookup on the user-supplied name
236	if SGErr:
237	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
238	if SpGrpNorm:
239	E,SGData = G2spc.SpcGroup(SpGrpNorm)
240	if not E: SGErr = False
241	if SGErr:
242	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
243	SGTxt.SetValue(generalData['SGData']['SpGrp'])
244	msg = 'Space Group Error'
245	Style = wx.ICON_EXCLAMATION
246	else:
247	text = G2spc.SGPrint(SGData)
248	generalData['SGData'] = SGData
249	msg = 'Space Group Information'
250	Style = wx.ICON_INFORMATION
251	Text = ''
252	for line in text:
253	Text += line+'\n'
254	wx.MessageBox(Text,caption=msg,style=Style)
255	wx.CallAfter(UpdateGeneral)
256
257	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
258	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
259	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
260	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
261	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
262	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
263	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
264	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
265	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
266	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
267	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
268	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
269	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
270	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
271	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
272	return nameSizer
273
274	def CellSizer():
275
276	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
277	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
278	[['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])],
279	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
280	[True,True,True,False],[0,1,2,0])],
281	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
282	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
283	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
284	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
285	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
286	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
287	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
288	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
289	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
290
291	def OnCellRef(event):
292	generalData['Cell'][0] = cellRef.GetValue()
293
294	def OnCellChange(event):
295	SGData = generalData['SGData']
296	laue = SGData['SGLaue']
297	if laue == '2/m':
298	laue += SGData['SGUniq']
299	cell = generalData['Cell']
300	Obj = event.GetEventObject()
301	ObjId = cellList.index(Obj.GetId())
302	try:
303	value = max(1.0,float(Obj.GetValue()))
304	except ValueError:
305	if ObjId < 3: #bad cell edge - reset
306	value = controls[6+ObjId]
307	else: #bad angle
308	value = 90.
309	if laue in ['m3','m3m']:
310	cell[1] = cell[2] = cell[3] = value
311	cell[4] = cell[5] = cell[6] = 90.0
312	Obj.SetValue("%.5f"%(cell[1]))
313	elif laue in ['3R','3mR']:
314	if ObjId == 0:
315	cell[1] = cell[2] = cell[3] = value
316	Obj.SetValue("%.5f"%(cell[1]))
317	else:
318	cell[4] = cell[5] = cell[6] = value
319	Obj.SetValue("%.5f"%(cell[4]))
320	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
321	cell[4] = cell[5] = 90.
322	cell[6] = 120.
323	if laue in ['4/m','4/mmm']:
324	cell[6] = 90.
325	if ObjId == 0:
326	cell[1] = cell[2] = value
327	Obj.SetValue("%.5f"%(cell[1]))
328	else:
329	cell[3] = value
330	Obj.SetValue("%.5f"%(cell[3]))
331	elif laue in ['mmm']:
332	cell[ObjId+1] = value
333	cell[4] = cell[5] = cell[6] = 90.
334	Obj.SetValue("%.5f"%(cell[ObjId+1]))
335	elif laue in ['2/m'+'a']:
336	cell[5] = cell[6] = 90.
337	if ObjId != 3:
338	cell[ObjId+1] = value
339	Obj.SetValue("%.5f"%(cell[ObjId+1]))
340	else:
341	cell[4] = value
342	Obj.SetValue("%.3f"%(cell[4]))
343	elif laue in ['2/m'+'b']:
344	cell[4] = cell[6] = 90.
345	if ObjId != 3:
346	cell[ObjId+1] = value
347	Obj.SetValue("%.5f"%(cell[ObjId+1]))
348	else:
349	cell[5] = value
350	Obj.SetValue("%.3f"%(cell[5]))
351	elif laue in ['2/m'+'c']:
352	cell[5] = cell[6] = 90.
353	if ObjId != 3:
354	cell[ObjId+1] = value
355	Obj.SetValue("%.5f"%(cell[ObjId+1]))
356	else:
357	cell[6] = value
358	Obj.SetValue("%.3f"%(cell[6]))
359	else:
360	cell[ObjId+1] = value
361	if ObjId < 3:
362	Obj.SetValue("%.5f"%(cell[1+ObjId]))
363	else:
364	Obj.SetValue("%.3f"%(cell[1+ObjId]))
365	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
366	volVal.SetValue("%.3f"%(cell[7]))
367	density,mattCoeff = G2mth.getDensity(generalData)
368	if denSizer:
369	denSizer[1].SetValue('%.3f'%(density))
370	if denSizer[2]:
371	denSizer[2].SetValue('%.3f'%(mattCoeff))
372	generalData['Cell'] = cell
373
374	cell = generalData['Cell']
375	laue = generalData['SGData']['SGLaue']
376	if laue == '2/m':
377	laue += generalData['SGData']['SGUniq']
378	for cellGUI in cellGUIlist:
379	if laue in cellGUI[0]:
380	useGUI = cellGUI
381	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
382	if PWDR:
383	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
384	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
385	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
386	cellRef.SetValue(cell[0])
387	cellList = []
388	for txt,fmt,ifEdit,Id in useGUI[2]:
389	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
390	if ifEdit: #a,b,c,etc.
391	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
392	style=wx.TE_PROCESS_ENTER)
393	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
394	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
395	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
396	cellList.append(cellVal.GetId())
397	else: #volume
398	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
399	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
400	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
401	return cellSizer
402
403	def ElemSizer():
404
405	def OnIsotope(event):
406	Obj = event.GetEventObject()
407	item = Indx[Obj.GetId()]
408	isotope = Obj.GetValue()
409	generalData['Isotope'][item] = isotope
410	indx = generalData['AtomTypes'].index(item)
411	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
412	density,mattCoeff = G2mth.getDensity(generalData)
413	denSizer[1].SetValue('%.3f'%(density))
414	if denSizer[2]:
415	denSizer[2].SetValue('%.3f'%(mattCoeff))
416
417	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
418	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
419	for elem in generalData['AtomTypes']:
420	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
421	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
422	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
423	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
424	for elem in generalData['AtomTypes']:
425	choices = generalData['Isotopes'][elem].keys()
426	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
427	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
428	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
429	Indx[isoSel.GetId()] = elem
430	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
431	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
432	for elem in generalData['AtomTypes']:
433	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
434	style=wx.TE_READONLY)
435	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
436	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
437	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
438	for wt in generalData['AtomMass']:
439	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
440	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
441	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
442	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
443	for rad in generalData['BondRadii']:
444	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
445	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
446	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
447	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
448	for rad in generalData['AngleRadii']:
449	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
450	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
451	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
452	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
453	for rad in generalData['vdWRadii']:
454	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
455	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
456	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
457	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
458	for R,G,B in generalData['Color']:
459	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
460	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
461	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
462	return elemSizer
463
464	def DenSizer():
465
466	mass = G2mth.getMass(generalData)
467	density,mattCoeff = G2mth.getDensity(generalData)
468	denSizer = wx.BoxSizer(wx.HORIZONTAL)
469	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
470	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
471	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
472	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
473	mattTxt = None
474	if generalData['Type'] == 'macromolecular' and mass > 0.0:
475	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
476	0,wx.ALIGN_CENTER_VERTICAL)
477	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
478	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
479	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
480	return denSizer,denTxt,mattTxt
481
482	def PawleySizer():
483
484	def OnPawleyRef(event):
485	generalData['doPawley'] = pawlRef.GetValue()
486
487	def OnPawleyVal(event):
488	try:
489	dmin = float(pawlVal.GetValue())
490	if 0.25 <= dmin <= 20.:
491	generalData['Pawley dmin'] = dmin
492	except ValueError:
493	pass
494	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
495
496	def OnPawleyNegWt(event):
497	try:
498	wt = float(pawlNegWt.GetValue())
499	if 0. <= wt <= 1.:
500	generalData['Pawley neg wt'] = wt
501	except ValueError:
502	pass
503	pawlNegWt.SetValue("%.4f"%(generalData['Pawley neg wt'])) #reset in case of error
504
505	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
506	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
507	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
508	pawlRef.SetValue(generalData['doPawley'])
509	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
510	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
511	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
512	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
513	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
514	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
515	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
516	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
517	pawlNegWt = wx.TextCtrl(General,value='%.4f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
518	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
519	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
520	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
521	return pawleySizer
522
523	def MapSizer():
524
525	def OnMapType(event):
526	Map['MapType'] = mapType.GetValue()
527
528	def OnRefList(event):
529	Map['RefList'] = refList.GetValue()
530
531	def OnResVal(event):
532	try:
533	res = float(mapRes.GetValue())
534	if 0.25 <= res <= 20.:
535	Map['Resolution'] = res
536	except ValueError:
537	pass
538	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
539
540	def OnCutOff(event):
541	try:
542	res = float(cutOff.GetValue())
543	if 10.0 <= res <= 100.:
544	Map['cutOff'] = res
545	except ValueError:
546	pass
547	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
548
549	#patch
550	if 'cutOff' not in Map:
551	Map['cutOff'] = 100.0
552	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','2Fo-Fc Omit','Patterson']
553	refList = data['Histograms'].keys()
554	if not generalData['AtomTypes']:
555	mapTypes = ['Patterson',]
556	Map['MapType'] = 'Patterson'
557	mapSizer = wx.BoxSizer(wx.VERTICAL)
558	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
559	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
560	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
561	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
562	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
563	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
564	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
565	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
566	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
567	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
568	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
569	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
570	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
571	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
572	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
573	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
574	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
575	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
576	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
577	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
578	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
579	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
580	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
581	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
582	return mapSizer
583
584	def FlipSizer():
585	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
586
587	def OnRefList(event):
588	Flip['RefList'] = refList.GetValue()
589
590	def OnNormElem(event):
591	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
592	if PE.ShowModal() == wx.ID_OK:
593	Flip['Norm element'] = PE.Elem.strip()
594	normElem.SetLabel(Flip['Norm element'])
595	PE.Destroy()
596
597	def OnResVal(event):
598	try:
599	res = float(flipRes.GetValue())
600	if 0.25 <= res <= 20.:
601	Flip['Resolution'] = res
602	except ValueError:
603	pass
604	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
605
606	def OnkFactor(event):
607	try:
608	res = float(kFactor.GetValue())
609	if 0.1 <= res <= 1.2:
610	Flip['k-factor'] = res
611	except ValueError:
612	pass
613	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
614
615	def OnkMax(event):
616	try:
617	res = float(kMax.GetValue())
618	if res >= 10.:
619	Flip['k-Max'] = res
620	except ValueError:
621	pass
622	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
623
624	refList = data['Histograms'].keys()
625	flipSizer = wx.BoxSizer(wx.VERTICAL)
626	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
627	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
628	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
629	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
630	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
631	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
632	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
633	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
634	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
635	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
636	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
637	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
638	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
639	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
640	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
641	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
642	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
643	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
644	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
645	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
646	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
647	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
648	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
649	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
650	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
651	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
652	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
653	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
654	return flipSizer
655
656	def MCSASizer():
657	Ind = {}
658
659	def OnRefList(event):
660	MCSAdata['Data source'] = refList.GetValue()
661
662	def OnDmin(event):
663	try:
664	val = float(dmin.GetValue())
665	if 1.0 <= val < 5.0:
666	MCSAdata['dmin'] = val
667	except ValueError:
668	pass
669	dmin.SetValue("%.3f"%(MCSAdata['dmin'])) #reset in case of error
670	MCSAdata['newDmin'] = True
671
672	def OnCycles(event):
673	MCSAdata['Cycles'] = int(cycles.GetValue())
674
675	def OnAlist(event):
676	MCSAdata['Algorithm'] = Alist.GetValue()
677	wx.CallAfter(UpdateGeneral)
678
679	def OnSlope(event):
680	try:
681	val = float(slope.GetValue())
682	if .25 <= val < 1.0:
683	MCSAdata['log slope'] = val
684	except ValueError:
685	pass
686	slope.SetValue("%.3f"%(MCSAdata['log slope'])) #reset in case of error
687
688	def OnAjump(event):
689	Obj = event.GetEventObject()
690	name,ind = Indx[Obj.GetId()]
691	try:
692	val = float(Obj.GetValue())
693	if .0 <= val <= 1.0:
694	MCSAdata[name][ind] = val
695	except ValueError:
696	pass
697	Obj.SetValue("%.3f"%(MCSAdata[name][ind]))
698
699	def OnRanStart(event):
700	MCSAdata['ranStart'] = ranStart.GetValue()
701
702	def OnAutoRan(event):
703	MCSAdata['autoRan'] = autoRan.GetValue()
704
705	def OnRanRange(event):
706	try:
707	val = float(ranRange.GetValue())/100
708	if 0.01 <= val <= 0.99:
709	MCSAdata['ranRange'] = val
710	except ValueError:
711	pass
712	ranRange.SetValue('%.1f'%(MCSAdata['ranRange']*100.))
713
714	def OnAnneal(event):
715	Obj = event.GetEventObject()
716	ind,fmt = Indx[Obj.GetId()]
717	if ind == 2: #No. trials
718	try:
719	val = int(Obj.GetValue())
720	if 1 <= val:
721	MCSAdata['Annealing'][ind] = val
722	except ValueError:
723	Obj.SetValue(fmt%(MCSAdata['Annealing'][ind]))
724	else:
725	try:
726	val = float(Obj.GetValue())
727	if .0 <= val:
728	MCSAdata['Annealing'][ind] = val
729	Obj.SetValue(fmt%(MCSAdata['Annealing'][ind]))
730	except ValueError:
731	MCSAdata['Annealing'][ind] = None
732	Obj.SetValue(str(MCSAdata['Annealing'][ind]))
733
734	refList = []
735	if len(data['Pawley ref']):
736	refList = ['Pawley reflections']
737	for item in data['Histograms'].keys():
738	if 'HKLF' in item or 'PWDR' in item:
739	refList.append(item)
740	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
741	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
742	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
743	refList = wx.ComboBox(General,-1,value=MCSAdata['Data source'],choices=refList,
744	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
745	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
746	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
747	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
748	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSAdata['dmin']),style=wx.TE_PROCESS_ENTER)
749	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
750	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
751	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
752	mcsaSizer.Add(lineSizer)
753	mcsaSizer.Add((5,5),)
754	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
755	line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
756	Cchoice = ['1','2','3','6','10','20','30','60','100']
757	cycles = wx.ComboBox(General,-1,value=str(MCSAdata.get('Cycles',1)),choices=Cchoice,
758	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
759	cycles.Bind(wx.EVT_COMBOBOX,OnCycles)
760	line2Sizer.Add(cycles,0,wx.ALIGN_CENTER_VERTICAL)
761	line2Sizer.Add((5,0),)
762	ranStart = wx.CheckBox(General,-1,label=' MC/SA Refine at ')
763	ranStart.Bind(wx.EVT_CHECKBOX, OnRanStart)
764	ranStart.SetValue(MCSAdata.get('ranStart',False))
765	line2Sizer.Add(ranStart,0,wx.ALIGN_CENTER_VERTICAL)
766	ranRange = wx.TextCtrl(General,-1,value='%.1f'%(MCSAdata.get('ranRange',0.10)*100),style=wx.TE_PROCESS_ENTER)
767	ranRange.Bind(wx.EVT_TEXT_ENTER,OnRanRange)
768	ranRange.Bind(wx.EVT_KILL_FOCUS,OnRanRange)
769	line2Sizer.Add(ranRange,0,wx.ALIGN_CENTER_VERTICAL)
770	line2Sizer.Add(wx.StaticText(General,label='% of ranges. '),0,wx.ALIGN_CENTER_VERTICAL)
771	# autoRan = wx.CheckBox(General,-1,label=' Do auto range reduction? ')
772	# autoRan.Bind(wx.EVT_CHECKBOX, OnAutoRan)
773	# autoRan.SetValue(MCSAdata.get('autoRan',False))
774	# line2Sizer.Add(autoRan,0,wx.ALIGN_CENTER_VERTICAL)
775	mcsaSizer.Add(line2Sizer)
776	mcsaSizer.Add((5,5),)
777	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
778	Achoice = ['log','fast'] #these work
779	# Achoice = ['log','fast','cauchy','boltzmann']
780	line3Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
781	Alist = wx.ComboBox(General,-1,value=MCSAdata['Algorithm'],choices=Achoice,
782	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
783	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
784	line3Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
785	if MCSAdata['Algorithm'] in ['fast','boltzmann','cauchy']:
786	Names = [' A-jump: ',' B-jump: ']
787	parms = 'Jump coeff'
788	if MCSAdata['Algorithm'] in ['boltzmann','cauchy']:
789	Names = [' A-jump: ']
790	elif 'fast' in MCSAdata['Algorithm']:
791	Names = [' quench: ',' m-factor: ',' n-factor: ']
792	parms = 'fast parms'
793	for i,name in enumerate(Names):
794	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
795	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSAdata[parms][i]),style=wx.TE_PROCESS_ENTER)
796	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
797	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
798	Indx[Ajump.GetId()] = [parms,i]
799	line3Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
800	elif 'log' in MCSAdata['Algorithm']:
801	line3Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
802	slope = wx.TextCtrl(General,-1,value='%.3f'%(MCSAdata['log slope']),style=wx.TE_PROCESS_ENTER)
803	slope.Bind(wx.EVT_TEXT_ENTER,OnSlope)
804	slope.Bind(wx.EVT_KILL_FOCUS,OnSlope)
805	line3Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
806	mcsaSizer.Add(line3Sizer)
807	mcsaSizer.Add((5,5),)
808	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
809	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
810	names = [' Start temp: ',' Final temp: ',' No. trials: ']
811	fmts = ['%.1f','%.5f','%d']
812	for i,[name,fmt] in enumerate(zip(names,fmts)):
813	if MCSAdata['Annealing'][i]:
814	text = fmt%(MCSAdata['Annealing'][i])
815	else:
816	text = 'None'
817	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
818	anneal = wx.TextCtrl(General,-1,value=text,style=wx.TE_PROCESS_ENTER)
819	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
820	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
821	Indx[anneal.GetId()] = [i,fmt]
822	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
823	mcsaSizer.Add(line3Sizer)
824	return mcsaSizer
825
826	# UpdateGeneral execution continues here
827	if General.GetSizer():
828	General.GetSizer().Clear(True)
829	mainSizer = wx.BoxSizer(wx.VERTICAL)
830	mainSizer.Add((5,5),0)
831	mainSizer.Add(NameSizer(),0)
832	mainSizer.Add((5,5),0)
833	mainSizer.Add(CellSizer(),0)
834	mainSizer.Add((5,5),0)
835
836	Indx = {}
837	denSizer = None
838	if len(generalData['AtomTypes']):
839	denSizer = DenSizer()
840	mainSizer.Add(denSizer[0])
841	mainSizer.Add((5,5),0)
842	mainSizer.Add(ElemSizer())
843	G2gd.HorizontalLine(mainSizer,General)
844
845	mainSizer.Add(PawleySizer())
846	G2gd.HorizontalLine(mainSizer,General)
847
848	mainSizer.Add(MapSizer())
849	G2gd.HorizontalLine(mainSizer,General)
850
851	mainSizer.Add(FlipSizer())
852	G2gd.HorizontalLine(mainSizer,General)
853
854	mainSizer.Add(MCSASizer())
855	SetPhaseWindow(G2frame.dataFrame,General,mainSizer)
856	G2frame.dataFrame.SetStatusText('')
857
858	################################################################################
859	##### Atom routines
860	################################################################################
861
862	def FillAtomsGrid(Atoms):
863	'''Display the contents of the Atoms tab
864	'''
865	def RefreshAtomGrid(event):
866
867	r,c = event.GetRow(),event.GetCol()
868	if r < 0 and c < 0:
869	for row in range(Atoms.GetNumberRows()):
870	Atoms.SelectRow(row,True)
871	if r < 0: #double click on col label! Change all atoms!
872	sel = -1
873	noSkip = True
874	if Atoms.GetColLabelValue(c) == 'refine':
875	Type = generalData['Type']
876	if Type in ['nuclear','macromolecular']:
877	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
878	elif Type in ['magnetic',]:
879	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
880	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
881	if dlg.ShowModal() == wx.ID_OK:
882	sel = dlg.GetSelections()
883	parms = ''
884	for x in sel:
885	parms += choice[x][0]
886	dlg.Destroy()
887	elif Atoms.GetColLabelValue(c) == 'I/A':
888	choice = ['Isotropic','Anisotropic']
889	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
890	if dlg.ShowModal() == wx.ID_OK:
891	sel = dlg.GetSelection()
892	parms = choice[sel][0]
893	dlg.Destroy()
894	elif Atoms.GetColLabelValue(c) == 'Type':
895	choice = generalData['AtomTypes']
896	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
897	if dlg.ShowModal() == wx.ID_OK:
898	sel = dlg.GetSelection()
899	parms = choice[sel]
900	noSkip = False
901	Atoms.ClearSelection()
902	for row in range(Atoms.GetNumberRows()):
903	if parms == atomData[row][c]:
904	Atoms.SelectRow(row,True)
905	dlg.Destroy()
906	SetupGeneral()
907	elif Atoms.GetColLabelValue(c) == 'residue':
908	choice = []
909	for r in range(Atoms.GetNumberRows()):
910	if str(atomData[r][c]) not in choice:
911	choice.append(str(atomData[r][c]))
912	choice.sort()
913	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
914	if dlg.ShowModal() == wx.ID_OK:
915	sel = dlg.GetSelection()
916	parms = choice[sel]
917	noSkip = False
918	Atoms.ClearSelection()
919	for row in range(Atoms.GetNumberRows()):
920	if parms == atomData[row][c]:
921	Atoms.SelectRow(row,True)
922	dlg.Destroy()
923	elif Atoms.GetColLabelValue(c) == 'res no':
924	choice = []
925	for r in range(Atoms.GetNumberRows()):
926	if str(atomData[r][c]) not in choice:
927	choice.append(str(atomData[r][c]))
928	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
929	if dlg.ShowModal() == wx.ID_OK:
930	sel = dlg.GetSelection()
931	parms = choice[sel]
932	noSkip = False
933	Atoms.ClearSelection()
934	for row in range(Atoms.GetNumberRows()):
935	if int(parms) == atomData[row][c]:
936	Atoms.SelectRow(row,True)
937	dlg.Destroy()
938	elif Atoms.GetColLabelValue(c) == 'chain':
939	choice = []
940	for r in range(Atoms.GetNumberRows()):
941	if atomData[r][c] not in choice:
942	choice.append(atomData[r][c])
943	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
944	if dlg.ShowModal() == wx.ID_OK:
945	sel = dlg.GetSelection()
946	parms = choice[sel]
947	noSkip = False
948	Atoms.ClearSelection()
949	for row in range(Atoms.GetNumberRows()):
950	if parms == atomData[row][c]:
951	Atoms.SelectRow(row,True)
952	dlg.Destroy()
953	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
954	pass #& then change all 'I' atoms
955	if sel >= 0 and noSkip:
956	ui = colLabels.index('U11')
957	us = colLabels.index('Uiso')
958	ss = colLabels.index('site sym')
959	for r in range(Atoms.GetNumberRows()):
960	ID = atomData[r][-1]
961	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
962	if parms == 'A': #'I' --> 'A'
963	Uiso = float(Atoms.GetCellValue(r,us))
964	sytsym = atomData[r][ss]
965	CSI = G2spc.GetCSuinel(sytsym)
966	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
967	atomData[r][us] = 0.0
968	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
969	for i in range(6):
970	ci = ui+i
971	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
972	if CSI[2][i]:
973	Atoms.SetCellStyle(r,ci,WHITE,False)
974	else: #'A' --> 'I'
975	Uij = atomData[r][ui:ui+6]
976	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
977	atomData[r][us] = Uiso
978	Atoms.SetCellStyle(r,us,WHITE,False)
979	for i in range(6):
980	ci = ui+i
981	atomData[r][ci] = 0.0
982	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
983	if not Atoms.IsReadOnly(r,c):
984	if Atoms.GetColLabelValue(c) == 'refine':
985	rbExcl = rbAtmDict.get(atomData[r][-1],'')
986	if rbExcl:
987	for excl in rbExcl:
988	atomData[r][c] = parms.replace(excl,'')
989	else:
990	atomData[r][c] = parms
991	else:
992	atomData[r][c] = parms
993	if 'Atoms' in data['Drawing']:
994	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
995	wx.CallAfter(Paint)
996
997	def ChangeAtomCell(event):
998
999	def chkUij(Uij,CSI): #needs to do something!!!
1000	return Uij
1001
1002	r,c = event.GetRow(),event.GetCol()
1003	if r >= 0 and c >= 0:
1004	ID = atomData[r][-1]
1005	if Atoms.GetColLabelValue(c) in ['x','y','z']:
1006	ci = colLabels.index('x')
1007	XYZ = atomData[r][ci:ci+3]
1008	if None in XYZ:
1009	XYZ = [0,0,0]
1010	SScol = colLabels.index('site sym')
1011	Mulcol = colLabels.index('mult')
1012	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1013	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
1014	atomData[r][SScol] = Sytsym
1015	atomData[r][Mulcol] = Mult
1016	if atomData[r][colLabels.index('I/A')] == 'A':
1017	ui = colLabels.index('U11')
1018	CSI = G2spc.GetCSuinel(Sytsym)
1019	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
1020	for i in range(6):
1021	ci = i+ui
1022	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1023	if CSI[2][i]:
1024	Atoms.SetCellStyle(r,ci,WHITE,False)
1025	SetupGeneral()
1026	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
1027	if atomData[r][c] == 'I':
1028	Uij = atomData[r][c+2:c+8]
1029	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
1030	Atoms.SetCellStyle(r,c+1,WHITE,False)
1031	Atoms.SetCellTextColour(r,c+1,BLACK)
1032	for i in range(6):
1033	ci = i+colLabels.index('U11')
1034	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1035	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
1036	atomData[r][ci] = 0.0
1037	else:
1038	value = atomData[r][c+1]
1039	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1040	atomData[r][c+1] = 0.0
1041	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
1042	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
1043	for i in range(6):
1044	ci = i+colLabels.index('U11')
1045	atomData[r][ci] = value*CSI[3][i]
1046	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
1047	Atoms.SetCellTextColour(r,ci,BLACK)
1048	if CSI[2][i]:
1049	Atoms.SetCellStyle(r,ci,WHITE,False)
1050	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
1051	value = atomData[r][c]
1052	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
1053	iUij = CSI[0][c-colLabels.index('U11')]
1054	for i in range(6):
1055	if iUij == CSI[0][i]:
1056	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
1057	elif Atoms.GetColLabelValue(c) == 'refine':
1058	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
1059	if 'Atoms' in data['Drawing']:
1060	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1061	wx.CallAfter(Paint)
1062
1063	def AtomTypeSelect(event):
1064	r,c = event.GetRow(),event.GetCol()
1065	if Atoms.GetColLabelValue(c) == 'Type':
1066	PE = G2elemGUI.PickElement(G2frame)
1067	if PE.ShowModal() == wx.ID_OK:
1068	if PE.Elem != 'None':
1069	atomData[r][c] = PE.Elem.strip()
1070	name = atomData[r][c]
1071	if len(name) in [2,4]:
1072	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1073	else:
1074	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1075	PE.Destroy()
1076	SetupGeneral()
1077	wx.CallAfter(Paint)
1078	value = Atoms.GetCellValue(r,c)
1079	atomData[r][c] = value
1080	ID = atomData[r][-1]
1081	if 'Atoms' in data['Drawing']:
1082	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1083	SetupGeneral()
1084	else:
1085	event.Skip()
1086
1087	def RowSelect(event):
1088	r,c = event.GetRow(),event.GetCol()
1089	if not event.AltDown():
1090	Atoms.frm = -1
1091	G2frame.dataFrame.SetStatusText('')
1092	if r < 0 and c < 0:
1093	if Atoms.IsSelection():
1094	Atoms.ClearSelection()
1095	elif c < 0: #only row clicks
1096	if event.ControlDown():
1097	if r in Atoms.GetSelectedRows():
1098	Atoms.DeselectRow(r)
1099	else:
1100	Atoms.SelectRow(r,True)
1101	elif event.ShiftDown():
1102	indxs = Atoms.GetSelectedRows()
1103	Atoms.ClearSelection()
1104	ibeg = 0
1105	if indxs:
1106	ibeg = indxs[-1]
1107	for row in range(ibeg,r+1):
1108	Atoms.SelectRow(row,True)
1109	elif event.AltDown():
1110	if atomData[r][-1] in rbAtmDict:
1111	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1112	Atoms.frm = -1
1113	Atoms.ClearSelection()
1114	else:
1115	if Atoms.frm < 0: #pick atom to be moved
1116	Atoms.frm = r
1117	Atoms.SelectRow(r,True)
1118	n = colLabels.index('Name')
1119	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1120	else: #move it
1121	item = atomData.pop(Atoms.frm)
1122	atomData.insert(r,item)
1123	Atoms.frm = -1
1124	G2frame.dataFrame.SetStatusText('')
1125	wx.CallAfter(Paint)
1126	else:
1127	Atoms.ClearSelection()
1128	Atoms.SelectRow(r,True)
1129
1130	def ChangeSelection(event):
1131	r,c = event.GetRow(),event.GetCol()
1132	if r < 0 and c < 0:
1133	Atoms.ClearSelection()
1134	if c < 0:
1135	if r in Atoms.GetSelectedRows():
1136	Atoms.DeselectRow(r)
1137	else:
1138	Atoms.SelectRow(r,True)
1139	if r < 0:
1140	if c in Atoms.GetSelectedCols():
1141	Atoms.DeselectCol(c)
1142	else:
1143	Atoms.SelectCol(c,True)
1144
1145	def Paint():
1146
1147	table = []
1148	rowLabels = []
1149	for i,atom in enumerate(atomData):
1150	table.append(atom)
1151	rowLabels.append(str(i))
1152	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1153	Atoms.SetTable(atomTable, True)
1154	Atoms.frm = -1
1155	colType = colLabels.index('Type')
1156	colR = colLabels.index('refine')
1157	colSS = colLabels.index('site sym')
1158	colX = colLabels.index('x')
1159	colIA = colLabels.index('I/A')
1160	colU11 = colLabels.index('U11')
1161	colUiso = colLabels.index('Uiso')
1162	attr = wx.grid.GridCellAttr()
1163	attr.IncRef() #fix from Jim Hester
1164	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1165	for c in range(colX,colX+3):
1166	Atoms.SetColAttr(c, attr)
1167	for i in range(colU11-1,colU11+6):
1168	Atoms.SetColSize(i,50)
1169	for row in range(Atoms.GetNumberRows()):
1170	atId = atomData[row][-1]
1171	rbExcl = rbAtmDict.get(atId,'')
1172	Atoms.SetReadOnly(row,colSS,True) #site sym
1173	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1174	if Atoms.GetCellValue(row,colIA) == 'A':
1175	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1176	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1177	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1178	for i in range(6):
1179	ci = colU11+i
1180	Atoms.SetCellTextColour(row,ci,BLACK)
1181	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1182	if CSI[2][i] and 'U' not in rbExcl:
1183	Atoms.SetCellStyle(row,ci,WHITE,False)
1184	else:
1185	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1186	Atoms.SetCellTextColour(row,colUiso,BLACK)
1187	if 'U' in rbExcl:
1188	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1189	for i in range(6):
1190	ci = colU11+i
1191	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1192	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1193	if 'X' in rbExcl:
1194	for c in range(0,colX+3):
1195	if c != colR:
1196	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1197	Atoms.AutoSizeColumns(False)
1198
1199	# FillAtomsGrid executable code starts here
1200	generalData = data['General']
1201	atomData = data['Atoms']
1202	DData = data['Drawing']
1203	resRBData = data['RBModels'].get('Residue',[])
1204	vecRBData = data['RBModels'].get('Vector',[])
1205	rbAtmDict = {}
1206	for rbObj in resRBData+vecRBData:
1207	exclList = ['X' for i in range(len(rbObj['Ids']))]
1208	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1209	if rbObj['ThermalMotion'][0] != 'None':
1210	for id in rbObj['Ids']:
1211	rbAtmDict[id] += 'U'
1212	# exclList will be 'x' or 'xu' if TLS used in RB
1213	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1214	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1215	if atomData:
1216	for item in Items:
1217	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1218	else:
1219	for item in Items:
1220	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1221	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1222	if 'showABC' in data['Drawing']:
1223	for item in Items:
1224	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1225	else:
1226	for item in Items:
1227	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1228
1229	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1230	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1231	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1232	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1233	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1234	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1235	if generalData['Type'] == 'magnetic':
1236	colLabels += ['Mx','My','Mz']
1237	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1238	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1239	elif generalData['Type'] == 'macromolecular':
1240	colLabels = ['res no','residue','chain'] + colLabels
1241	Types = [wg.GRID_VALUE_STRING,
1242	wg.GRID_VALUE_CHOICE+AAchoice,
1243	wg.GRID_VALUE_STRING] + Types
1244	elif generalData['Type'] == 'modulated':
1245	Types += []
1246	colLabels += []
1247	SGData = data['General']['SGData']
1248	G2frame.dataFrame.SetStatusText('')
1249	if SGData['SGPolax']:
1250	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1251	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1252	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1253	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1254	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1255	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1256	Atoms.SetMargins(0,0)
1257
1258	G2frame.dataFrame.setSizePosLeft([700,300])
1259	Paint()
1260
1261	def OnAtomAdd(event):
1262	AtomAdd(0,0,0)
1263	FillAtomsGrid(Atoms)
1264	event.StopPropagation()
1265	if data['Drawing']:
1266	G2plt.PlotStructure(G2frame,data)
1267
1268	def OnAtomViewAdd(event):
1269	try:
1270	drawData = data['Drawing']
1271	x,y,z = drawData['viewPoint'][0]
1272	AtomAdd(x,y,z)
1273	except:
1274	AtomAdd(0,0,0)
1275	FillAtomsGrid(Atoms)
1276	event.StopPropagation()
1277	G2plt.PlotStructure(G2frame,data)
1278
1279	def AtomAdd(x,y,z,El='H',Name='UNK'):
1280	atomData = data['Atoms']
1281	generalData = data['General']
1282	Ncol = Atoms.GetNumberCols()
1283	atId = ran.randint(0,sys.maxint)
1284	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1285	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1286	if generalData['Type'] == 'macromolecular':
1287	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1288	elif generalData['Type'] == 'nuclear':
1289	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1290	elif generalData['Type'] == 'magnetic':
1291	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1292	SetupGeneral()
1293	if 'Atoms' in data['Drawing']:
1294	DrawAtomAdd(data['Drawing'],atomData[-1])
1295
1296	def OnAtomInsert(event):
1297	AtomInsert(0,0,0)
1298	FillAtomsGrid(Atoms)
1299	event.StopPropagation()
1300	G2plt.PlotStructure(G2frame,data)
1301
1302	def OnAtomViewInsert(event):
1303	if 'Drawing' in data:
1304	drawData = data['Drawing']
1305	x,y,z = drawData['viewPoint'][0]
1306	AtomAdd(x,y,z)
1307	FillAtomsGrid(Atoms)
1308	event.StopPropagation()
1309
1310	def OnAtomMove(event):
1311	drawData = data['Drawing']
1312	atomData = data['Atoms']
1313	x,y,z = drawData['viewPoint'][0]
1314	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1315	cx = colLabels.index('x')
1316	indx = Atoms.GetSelectedRows()
1317	if len(indx) != 1:
1318	print '** ERROR - only one atom can be moved **'
1319	elif atomData[indx[0]][-1] in rbAtmDict:
1320	print '** ERROR - Atoms in rigid bodies can not be moved **'
1321	else:
1322	atomData[indx[0]][cx:cx+3] = [x,y,z]
1323	SetupGeneral()
1324	FillAtomsGrid(Atoms)
1325	ID = atomData[indx[0]][-1]
1326	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1327	G2plt.PlotStructure(G2frame,data)
1328	event.StopPropagation()
1329
1330	def DrawAtomsReplaceByID(drawingData,atom,ID):
1331	IDs = [ID,]
1332	atomData = drawingData['Atoms']
1333	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1334	for ind in indx:
1335	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1336
1337	def MakeDrawAtom(atom,oldatom=None):
1338	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1339	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1340	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1341	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1342	generalData = data['General']
1343	SGData = generalData['SGData']
1344	if generalData['Type'] == 'nuclear':
1345	if oldatom:
1346	opr = oldatom[5]
1347	if atom[9] == 'A':
1348	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1349	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1350	else:
1351	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1352	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1353	else:
1354	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1355	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1356	ct,cs = [1,8] #type & color
1357	elif generalData['Type'] == 'macromolecular':
1358	try:
1359	oneLetter = AA3letter.index(atom[1])
1360	except ValueError:
1361	oneLetter = -1
1362	atomInfo = [[atom[1].strip()+atom[0],]+
1363	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1364	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1365	ct,cs = [4,11] #type & color
1366	elif generalData['Type'] == 'magnetic':
1367	if oldatom:
1368	atomInfo = [atom[:2]+oldatom[3:]][0]
1369	else:
1370	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1371	ct,cs = [1,8] #type & color
1372	# elif generalData['Type'] == 'modulated':
1373	# ????? for future
1374	atNum = generalData['AtomTypes'].index(atom[ct])
1375	atomInfo[cs] = list(generalData['Color'][atNum])
1376	return atomInfo
1377
1378	def AtomInsert(x,y,z):
1379	indx = Atoms.GetSelectedRows()
1380	if indx:
1381	indx = indx[0]
1382	atomData = data['Atoms']
1383	generalData = data['General']
1384	Ncol = Atoms.GetNumberCols()
1385	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1386	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1387	atId = ran.randint(0,sys.maxint)
1388	if generalData['Type'] == 'macromolecular':
1389	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1390	elif generalData['Type'] == 'nuclear':
1391	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1392	elif generalData['Type'] == 'magnetic':
1393	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])
1394	SetupGeneral()
1395
1396	def AtomDelete(event):
1397	indx = Atoms.GetSelectedRows()
1398	IDs = []
1399	if indx:
1400	atomData = data['Atoms']
1401	indx.reverse()
1402	for ind in indx:
1403	atom = atomData[ind]
1404	if atom[-1] in rbAtmDict:
1405	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1406	else:
1407	IDs.append(atom[-1])
1408	del atomData[ind]
1409	if 'Atoms' in data['Drawing']:
1410	DrawAtomsDeleteByIDs(IDs)
1411	wx.CallAfter(FillAtomsGrid,Atoms)
1412	G2plt.PlotStructure(G2frame,data)
1413	SetupGeneral()
1414	event.StopPropagation()
1415
1416	def AtomRefine(event):
1417	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1418	c = colLabels.index('refine')
1419	indx = Atoms.GetSelectedRows()
1420	if indx:
1421	atomData = data['Atoms']
1422	generalData = data['General']
1423	Type = generalData['Type']
1424	if Type in ['nuclear','macromolecular']:
1425	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1426	elif Type == 'magnetic':
1427	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1428	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1429	if dlg.ShowModal() == wx.ID_OK:
1430	sel = dlg.GetSelections()
1431	parms = ''
1432	for x in sel:
1433	parms += choice[x][0]
1434	for r in indx:
1435	if not Atoms.IsReadOnly(r,c):
1436	atomData[r][c] = parms
1437	Atoms.ForceRefresh()
1438	dlg.Destroy()
1439
1440	def AtomModify(event):
1441	indx = Atoms.GetSelectedRows()
1442	if indx:
1443	atomData = data['Atoms']
1444	generalData = data['General']
1445	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1446	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1447	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1448	parm = ''
1449	if dlg.ShowModal() == wx.ID_OK:
1450	sel = dlg.GetSelection()
1451	parm = choices[sel]
1452	cid = colLabels.index(parm)
1453	dlg.Destroy()
1454	if parm in ['Type']:
1455	dlg = G2elemGUI.PickElement(G2frame)
1456	if dlg.ShowModal() == wx.ID_OK:
1457	if dlg.Elem not in ['None']:
1458	El = dlg.Elem.strip()
1459	for r in indx:
1460	if not Atoms.IsReadOnly(r,cid):
1461	atomData[r][cid] = El
1462	if len(El) in [2,4]:
1463	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1464	else:
1465	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1466	SetupGeneral()
1467	if 'Atoms' in data['Drawing']:
1468	for r in indx:
1469	ID = atomData[r][-1]
1470	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1471	FillAtomsGrid(Atoms)
1472	dlg.Destroy()
1473	elif parm in ['Name',]:
1474	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1475	wx.YES_NO \| wx.ICON_QUESTION)
1476	try:
1477	result = dlg.ShowModal()
1478	if result == wx.ID_YES:
1479	for r in indx:
1480	if not Atoms.IsReadOnly(r,cid+1):
1481	El = atomData[r][cid+1]
1482	if len(El) in [2,4]:
1483	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1484	else:
1485	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1486	FillAtomsGrid(Atoms)
1487	finally:
1488	dlg.Destroy()
1489
1490	elif parm in ['I/A']:
1491	choices = ['Isotropic','Anisotropic']
1492	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1493	if dlg.ShowModal() == wx.ID_OK:
1494	sel = dlg.GetSelection()
1495	parm = choices[sel][0]
1496	for r in indx:
1497	if not Atoms.IsReadOnly(r,cid):
1498	atomData[r][cid] = parm
1499	FillAtomsGrid(Atoms)
1500	dlg.Destroy()
1501	elif parm in ['frac','Uiso']:
1502	limits = [0.,1.]
1503	val = 1.0
1504	if parm in ['Uiso']:
1505	limits = [0.,0.25]
1506	val = 0.01
1507	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1508	if dlg.ShowModal() == wx.ID_OK:
1509	parm = dlg.GetValue()
1510	for r in indx:
1511	if not Atoms.IsReadOnly(r,cid):
1512	atomData[r][cid] = parm
1513	SetupGeneral()
1514	FillAtomsGrid(Atoms)
1515	dlg.Destroy()
1516	elif parm in ['x','y','z']:
1517	limits = [-1.,1.]
1518	val = 0.
1519	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1520	if dlg.ShowModal() == wx.ID_OK:
1521	parm = dlg.GetValue()
1522	for r in indx:
1523	if not Atoms.IsReadOnly(r,cid):
1524	atomData[r][cid] += parm
1525	SetupGeneral()
1526	FillAtomsGrid(Atoms)
1527	dlg.Destroy()
1528
1529	def AtomTransform(event):
1530	indx = Atoms.GetSelectedRows()
1531	if indx:
1532	generalData = data['General']
1533	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1534	cx = colLabels.index('x')
1535	cuia = colLabels.index('I/A')
1536	cuij = colLabels.index('U11')
1537	css = colLabels.index('site sym')
1538	atomData = data['Atoms']
1539	generalData = data['General']
1540	SGData = generalData['SGData']
1541	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1542	New = False
1543	try:
1544	if dlg.ShowModal() == wx.ID_OK:
1545	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1546	Cell = np.array(Cell)
1547	cent = SGData['SGCen'][Cent]
1548	M,T = SGData['SGOps'][Opr]
1549	for ind in indx:
1550	XYZ = np.array(atomData[ind][cx:cx+3])
1551	XYZ = np.inner(M,XYZ)+T
1552	if Inv:
1553	XYZ = -XYZ
1554	XYZ = XYZ+cent+Cell
1555	if Force:
1556	XYZ = G2spc.MoveToUnitCell(XYZ)
1557	if New:
1558	atom = copy.copy(atomData[ind])
1559	else:
1560	atom = atomData[ind]
1561	atom[cx:cx+3] = XYZ
1562	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1563	if atom[cuia] == 'A':
1564	Uij = atom[cuij:cuij+6]
1565	U = G2spc.Uij2U(Uij)
1566	U = np.inner(np.inner(M,U),M)
1567	Uij = G2spc.U2Uij(U)
1568	atom[cuij:cuij+6] = Uij
1569	if New:
1570	atomData.append(atom)
1571	finally:
1572	dlg.Destroy()
1573	Atoms.ClearSelection()
1574	if New:
1575	FillAtomsGrid(Atoms)
1576	else:
1577	Atoms.ForceRefresh()
1578
1579	def OnDistAnglePrt(event):
1580	'save distances and angles to a file'
1581	fp = file(os.path.abspath(os.path.splitext(G2frame.GSASprojectfile
1582	)[0]+'.disagl'),'w')
1583	OnDistAngle(event,fp=fp)
1584	fp.close()
1585
1586	def OnDistAngle(event,fp=None):
1587	'Compute distances and angles'
1588	indx = Atoms.GetSelectedRows()
1589	Oxyz = []
1590	xyz = []
1591	DisAglData = {}
1592	DisAglCtls = {}
1593	if indx:
1594	generalData = data['General']
1595	DisAglData['OrigIndx'] = indx
1596	if 'DisAglCtls' in generalData:
1597	DisAglCtls = generalData['DisAglCtls']
1598	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1599	if dlg.ShowModal() == wx.ID_OK:
1600	DisAglCtls = dlg.GetData()
1601	else:
1602	dlg.Destroy()
1603	return
1604	dlg.Destroy()
1605	generalData['DisAglCtls'] = DisAglCtls
1606	atomData = data['Atoms']
1607	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1608	cx = colLabels.index('x')
1609	cn = colLabels.index('Name')
1610	for i,atom in enumerate(atomData):
1611	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1612	if i in indx:
1613	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1614	DisAglData['OrigAtoms'] = Oxyz
1615	DisAglData['TargAtoms'] = xyz
1616	generalData = data['General']
1617	DisAglData['SGData'] = generalData['SGData']
1618	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1619	if 'pId' in data:
1620	DisAglData['pId'] = data['pId']
1621	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1622	try:
1623	if fp:
1624	G2stMn.PrintDistAngle(DisAglCtls,DisAglData,fp)
1625	else:
1626	G2stMn.PrintDistAngle(DisAglCtls,DisAglData)
1627	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1628	G2frame.ErrorDialog('Distance/Angle calculation','try again but do "Reset" to fill in missing atom types')
1629	else:
1630	print "select one or more rows of atoms"
1631	G2frame.ErrorDialog('Select atom',"select one or more rows of atoms then redo")
1632
1633	def OnIsoDistortCalc(event):
1634	'''Compute the ISODISTORT mode values from the current coordinates.
1635	Called in response to the (Phase/Atoms tab) AtomCompute
1636	"Compute ISODISPLACE mode values" menu item, which should be enabled
1637	only when Phase['ISODISTORT'] is defined.
1638	'''
1639	if 'ISODISTORT' not in data:
1640	raise Exception,"Should not happen: 'ISODISTORT' not in data"
1641	if len(data.get('Histograms',[])) == 0:
1642	G2frame.ErrorDialog(
1643	'No data',
1644	'Sorry, this computation requires that a histogram first be added to the phase'
1645	)
1646	return
1647	def _onClose(event):
1648	dlg.EndModal(wx.ID_CANCEL)
1649
1650	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree() # init for constraint
1651	ISO = data['ISODISTORT']
1652	parmDict,varyList = G2frame.MakeLSParmDict()
1653	deltaList = []
1654	for gv,Ilbl in zip(ISO['G2VarList'],ISO['IsoVarList']):
1655	dvar = gv.varname()
1656	var = dvar.replace('::dA','::A')
1657	albl = Ilbl[:Ilbl.rfind('_')]
1658	v = Ilbl[Ilbl.rfind('_')+1:]
1659	pval = ISO['ParentStructure'][albl][['dx','dy','dz'].index(v)]
1660	if var in parmDict:
1661	cval = parmDict[var][0]
1662	else:
1663	G2frame.ErrorDialog('Atom not found',"No value found for parameter "+str(var))
1664	return
1665	deltaList.append(cval-pval)
1666	modeVals = np.inner(ISO['Var2ModeMatrix'],deltaList)
1667	dlg = wx.Dialog(G2frame,wx.ID_ANY,'ISODISPLACE mode values',#size=(630,400),
1668	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER)
1669	mainSizer = wx.BoxSizer(wx.VERTICAL)
1670	mainSizer.Add(wx.StaticText(dlg,wx.ID_ANY,
1671	'ISODISTORT mode computation for cordinates in phase '+
1672	str(data['General'].get('Name'))))
1673	aSizer = wx.BoxSizer(wx.HORIZONTAL)
1674	panel1 = wxscroll.ScrolledPanel(
1675	dlg, wx.ID_ANY,#size=(100,200),
1676	style = wx.TAB_TRAVERSAL\|wx.SUNKEN_BORDER)
1677	subSizer1 = wx.FlexGridSizer(rows=1,cols=2,hgap=5,vgap=2)
1678	panel2 = wxscroll.ScrolledPanel(
1679	dlg, wx.ID_ANY,#size=(100,200),
1680	style = wx.TAB_TRAVERSAL\|wx.SUNKEN_BORDER)
1681	subSizer2 = wx.FlexGridSizer(rows=1,cols=2,hgap=5,vgap=2)
1682	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,'Parameter name'))
1683	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,'value '),0,wx.ALIGN_RIGHT)
1684	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,' Mode name '))
1685	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,'value '),0,wx.ALIGN_RIGHT)
1686
1687	for lbl,xyz,var,val in zip(ISO['IsoVarList'],deltaList,ISO['IsoModeList'],modeVals):
1688	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,str(lbl)))
1689	try:
1690	value = G2py3.FormatValue(xyz)
1691	except TypeError:
1692	value = str(xyz)
1693	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
1694	#subSizer.Add((10,-1))
1695	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,str(var)))
1696	try:
1697	value = G2py3.FormatValue(val)
1698	except TypeError:
1699	value = str(val)
1700	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
1701	# finish up ScrolledPanel
1702	panel1.SetSizer(subSizer1)
1703	panel2.SetSizer(subSizer2)
1704	panel1.SetAutoLayout(1)
1705	panel1.SetupScrolling()
1706	panel2.SetAutoLayout(1)
1707	panel2.SetupScrolling()
1708	# Allow window to be enlarged but not made smaller
1709	dlg.SetSizer(mainSizer)
1710	w1,l1 = subSizer1.GetSize()
1711	w2,l2 = subSizer2.GetSize()
1712	panel1.SetMinSize((w1+10,200))
1713	panel2.SetMinSize((w2+20,200))
1714	aSizer.Add(panel1,1, wx.ALL\|wx.EXPAND,1)
1715	aSizer.Add(panel2,2, wx.ALL\|wx.EXPAND,1)
1716	mainSizer.Add(aSizer,1, wx.ALL\|wx.EXPAND,1)
1717
1718	# make OK button
1719	btnsizer = wx.BoxSizer(wx.HORIZONTAL)
1720	btn = wx.Button(dlg, wx.ID_CLOSE)
1721	btn.Bind(wx.EVT_BUTTON,_onClose)
1722	btnsizer.Add(btn)
1723	mainSizer.Add(btnsizer, 0, wx.ALIGN_CENTER\|wx.ALL, 5)
1724
1725	mainSizer.Fit(dlg)
1726	dlg.SetMinSize(dlg.GetSize())
1727	dlg.ShowModal()
1728	dlg.Destroy()
1729
1730
1731	def OnReImport(event):
1732	generalData = data['General']
1733	cx,ct,cs,cia = generalData['AtomPtrs']
1734	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1735	rdlist = G2frame.OnImportGeneric(reqrdr,
1736	G2frame.ImportPhaseReaderlist,'phase')
1737	if len(rdlist) == 0: return
1738	# rdlist is only expected to have one element
1739	rd = rdlist[0]
1740	G2frame.OnFileSave(event)
1741	# rd contains all info for a phase
1742	PhaseName = rd.Phase['General']['Name']
1743	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1744	atomData = data['Atoms']
1745	atomNames = []
1746	for atom in atomData:
1747	atomNames.append(atom[:ct+1])
1748	for atom in rd.Phase['Atoms']:
1749	try:
1750	idx = atomNames.index(atom[:ct+1])
1751	atomData[idx][:-1] = atom[:-1]
1752	except ValueError:
1753	print atom[:ct+1], 'not in Atom array; not updated'
1754	wx.CallAfter(FillAtomsGrid,Atoms)
1755
1756
1757	################################################################################
1758	#Structure drawing GUI stuff
1759	################################################################################
1760
1761	def SetupDrawingData():
1762	generalData = data['General']
1763	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1764	atomData = data['Atoms']
1765	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1766	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1767	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1768	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1769	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1770	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1771	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1772	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1773	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1774	'bondList':{},'viewDir':[1,0,0]}
1775	V0 = np.array([0,0,1])
1776	V = np.inner(Amat,V0)
1777	V /= np.sqrt(np.sum(V**2))
1778	A = np.arccos(np.sum(V*V0))
1779	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1780	try:
1781	drawingData = data['Drawing']
1782	except KeyError:
1783	data['Drawing'] = {}
1784	drawingData = data['Drawing']
1785	if not drawingData: #fill with defaults if empty
1786	drawingData.update(defaultDrawing)
1787	if 'Zstep' not in drawingData:
1788	drawingData['Zstep'] = 0.5
1789	if 'contourLevel' not in drawingData:
1790	drawingData['contourLevel'] = 1.
1791	if 'viewDir' not in drawingData:
1792	drawingData['viewDir'] = [0,0,1]
1793	if 'Quaternion' not in drawingData:
1794	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1795	if 'showRigidBodies' not in drawingData:
1796	drawingData['showRigidBodies'] = True
1797	cx,ct,cs,ci = [0,0,0,0]
1798	if generalData['Type'] == 'nuclear':
1799	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1800	elif generalData['Type'] == 'macromolecular':
1801	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1802	elif generalData['Type'] == 'magnetic':
1803	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1804	# elif generalData['Type'] == 'modulated':
1805	# ????? for future
1806	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1807	if not drawingData.get('Atoms'):
1808	for atom in atomData:
1809	DrawAtomAdd(drawingData,atom)
1810	data['Drawing'] = drawingData
1811
1812	def DrawAtomAdd(drawingData,atom):
1813	drawingData['Atoms'].append(MakeDrawAtom(atom))
1814
1815	def OnRestraint(event):
1816	indx = drawAtoms.GetSelectedRows()
1817	restData = G2frame.PatternTree.GetItemPyData(
1818	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1819	drawingData = data['Drawing']
1820	generalData = data['General']
1821	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1822	cx,ct,cs,ci = drawingData['atomPtrs']
1823	atomData = drawingData['Atoms']
1824	atNames = []
1825	atXYZ = []
1826	atSymOp = []
1827	atIndx = []
1828	for item in indx:
1829	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1830	atSymOp.append(atomData[item][cs-1])
1831	atIndx.append(atomData[item][ci])
1832	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1833	try:
1834	bondData = restData[PhaseName]['Bond']
1835	except KeyError:
1836	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1837	restData[PhaseName] = {}
1838	restData[PhaseName]['Bond'] = bondData
1839	dist = G2mth.getRestDist(atXYZ,Amat)
1840	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1841	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1842	try:
1843	angleData = restData[PhaseName]['Angle']
1844	except KeyError:
1845	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1846	restData[PhaseName] = {}
1847	restData[PhaseName]['Angle'] = angleData
1848	angle = G2mth.getRestAngle(atXYZ,Amat)
1849	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1850	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1851	try:
1852	planeData = restData[PhaseName]['Plane']
1853	except KeyError:
1854	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1855	restData[PhaseName] = {}
1856	restData[PhaseName]['Plane'] = planeData
1857	plane = G2mth.getRestPlane(atXYZ,Amat)
1858	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1859	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1860	try:
1861	chiralData = restData[PhaseName]['Chiral']
1862	except KeyError:
1863	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1864	restData[PhaseName] = {}
1865	restData[PhaseName]['Chiral'] = chiralData
1866	volume = G2mth.getRestChiral(atXYZ,Amat)
1867	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1868	else:
1869	print '**** ERROR wrong number of atoms selected for this restraint'
1870	return
1871	G2frame.PatternTree.SetItemPyData(
1872	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1873
1874	def OnDefineRB(event):
1875	indx = drawAtoms.GetSelectedRows()
1876	indx.sort()
1877	RBData = G2frame.PatternTree.GetItemPyData(
1878	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1879	drawingData = data['Drawing']
1880	generalData = data['General']
1881	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1882	cx,ct,cs,ci = drawingData['atomPtrs']
1883	atomData = drawingData['Atoms']
1884	rbXYZ = []
1885	rbType = []
1886	atNames = []
1887	AtInfo = RBData['Residue']['AtInfo']
1888	for i,item in enumerate(indx):
1889	rbtype = atomData[item][ct]
1890	atNames.append(rbtype+str(i))
1891	rbType.append(rbtype)
1892	if rbtype not in AtInfo:
1893	Info = G2elem.GetAtomInfo(rbtype)
1894	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1895	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1896	rbXYZ = np.array(rbXYZ)
1897	rbXYZ -= rbXYZ[0]
1898	rbId = ran.randint(0,sys.maxint)
1899	rbName = 'UNKRB'
1900	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1901	'Edit rigid body name',rbName ,style=wx.OK)
1902	if dlg.ShowModal() == wx.ID_OK:
1903	rbName = dlg.GetValue()
1904	dlg.Destroy()
1905	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1906	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1907	RBData['RBIds']['Residue'].append(rbId)
1908	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1909
1910	################################################################################
1911	##### Atom draw routines
1912	################################################################################
1913
1914	def UpdateDrawAtoms(atomStyle=''):
1915	def RefreshAtomGrid(event):
1916	def SetChoice(name,c,n=0):
1917	choice = []
1918	for r in range(len(atomData)):
1919	if n:
1920	srchStr = str(atomData[r][c][:n])
1921	else:
1922	srchStr = str(atomData[r][c])
1923	if srchStr not in choice:
1924	if n:
1925	choice.append(str(atomData[r][c][:n]))
1926	else:
1927	choice.append(str(atomData[r][c]))
1928	choice.sort()
1929
1930	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1931	if dlg.ShowModal() == wx.ID_OK:
1932	sel = dlg.GetSelections()
1933	parms = []
1934	for x in sel:
1935	parms.append(choice[x])
1936	noSkip = False
1937	drawAtoms.ClearSelection()
1938	drawingData['selectedAtoms'] = []
1939	for row in range(len(atomData)):
1940	test = atomData[row][c]
1941	if n:
1942	test = test[:n]
1943	if test in parms:
1944	drawAtoms.SelectRow(row,True)
1945	drawingData['selectedAtoms'].append(row)
1946	G2plt.PlotStructure(G2frame,data)
1947	dlg.Destroy()
1948
1949	r,c = event.GetRow(),event.GetCol()
1950	if r < 0 and c < 0:
1951	for row in range(drawAtoms.GetNumberRows()):
1952	drawingData['selectedAtoms'].append(row)
1953	drawAtoms.SelectRow(row,True)
1954	elif r < 0: #dclick on col label
1955	sel = -1
1956	Parms = False
1957	noSkip = True
1958	if drawAtoms.GetColLabelValue(c) == 'Style':
1959	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1960	if dlg.ShowModal() == wx.ID_OK:
1961	sel = dlg.GetSelection()
1962	parms = styleChoice[sel]
1963	for r in range(len(atomData)):
1964	atomData[r][c] = parms
1965	drawAtoms.SetCellValue(r,c,parms)
1966	FindBondsDraw()
1967	G2plt.PlotStructure(G2frame,data)
1968	dlg.Destroy()
1969	elif drawAtoms.GetColLabelValue(c) == 'Label':
1970	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1971	if dlg.ShowModal() == wx.ID_OK:
1972	sel = dlg.GetSelection()
1973	parms = labelChoice[sel]
1974	for r in range(len(atomData)):
1975	atomData[r][c] = parms
1976	drawAtoms.SetCellValue(r,c,parms)
1977	dlg.Destroy()
1978	elif drawAtoms.GetColLabelValue(c) == 'Color':
1979	dlg = wx.ColourDialog(G2frame)
1980	if dlg.ShowModal() == wx.ID_OK:
1981	color = dlg.GetColourData().GetColour()
1982	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1983	attr.SetReadOnly(True)
1984	attr.SetBackgroundColour(color)
1985	for r in range(len(atomData)):
1986	atomData[r][c] = color
1987	drawingData['Atoms'][r][c] = color
1988	drawAtoms.SetAttr(r,c,attr)
1989	UpdateDrawAtoms()
1990	dlg.Destroy()
1991	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1992	SetChoice('Residue',c,3)
1993	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1994	SetChoice('1-letter',c,1)
1995	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1996	SetChoice('Chain',c)
1997	elif drawAtoms.GetColLabelValue(c) == 'Name':
1998	SetChoice('Name',c)
1999	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
2000	SetChoice('Name',c)
2001	elif drawAtoms.GetColLabelValue(c) == 'Type':
2002	SetChoice('Type',c)
2003	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
2004	drawAtoms.ClearSelection()
2005	else:
2006	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
2007	atomData[r][c] = drawAtoms.GetCellValue(r,c)
2008	FindBondsDraw()
2009	elif drawAtoms.GetColLabelValue(c) == 'Color':
2010	dlg = wx.ColourDialog(G2frame)
2011	if dlg.ShowModal() == wx.ID_OK:
2012	color = dlg.GetColourData().GetColour()
2013	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2014	attr.SetReadOnly(True)
2015	attr.SetBackgroundColour(color)
2016	atomData[r][c] = color
2017	drawingData['Atoms'][r][c] = color
2018	drawAtoms.SetAttr(i,cs+2,attr)
2019	dlg.Destroy()
2020	UpdateDrawAtoms()
2021	G2plt.PlotStructure(G2frame,data)
2022
2023	def RowSelect(event):
2024	r,c = event.GetRow(),event.GetCol()
2025	if r < 0 and c < 0:
2026	if drawAtoms.IsSelection():
2027	drawAtoms.ClearSelection()
2028	elif c < 0: #only row clicks
2029	if event.ControlDown():
2030	if r in drawAtoms.GetSelectedRows():
2031	drawAtoms.DeselectRow(r)
2032	else:
2033	drawAtoms.SelectRow(r,True)
2034	elif event.ShiftDown():
2035	indxs = drawAtoms.GetSelectedRows()
2036	drawAtoms.ClearSelection()
2037	ibeg = 0
2038	if indxs:
2039	ibeg = indxs[-1]
2040	for row in range(ibeg,r+1):
2041	drawAtoms.SelectRow(row,True)
2042	else:
2043	drawAtoms.ClearSelection()
2044	drawAtoms.SelectRow(r,True)
2045	drawingData['selectedAtoms'] = []
2046	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
2047	G2plt.PlotStructure(G2frame,data)
2048
2049	# UpdateDrawAtoms executable code starts here
2050	G2frame.dataFrame.SetStatusText('')
2051	generalData = data['General']
2052	SetupDrawingData()
2053	drawingData = data['Drawing']
2054	cx,ct,cs,ci = drawingData['atomPtrs']
2055	atomData = drawingData['Atoms']
2056	if atomStyle:
2057	for atom in atomData:
2058	atom[cs] = atomStyle
2059	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
2060	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
2061	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
2062	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
2063	labelChoice = [' ','type','name','number']
2064	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
2065	if generalData['Type'] == 'macromolecular':
2066	colLabels = ['Residue','1-letter','Chain'] + colLabels
2067	Types = 3*[wg.GRID_VALUE_STRING,]+Types
2068	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
2069	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
2070	labelChoice = [' ','type','name','number','residue','1-letter','chain']
2071	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
2072	# elif generalData['Type'] == 'modulated':
2073	# Types += []
2074	# colLabels += []
2075	table = []
2076	rowLabels = []
2077	for i,atom in enumerate(drawingData['Atoms']):
2078	table.append(atom[:colLabels.index('I/A')+1])
2079	rowLabels.append(str(i))
2080
2081	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2082	drawAtoms.SetTable(atomTable, True)
2083	drawAtoms.SetMargins(0,0)
2084	drawAtoms.AutoSizeColumns(True)
2085	drawAtoms.SetColSize(colLabels.index('Style'),80)
2086	drawAtoms.SetColSize(colLabels.index('Color'),50)
2087	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
2088	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
2089	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
2090	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2091	for i,atom in enumerate(drawingData['Atoms']):
2092	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2093	attr.SetReadOnly(True)
2094	attr.SetBackgroundColour(atom[cs+2])
2095	drawAtoms.SetAttr(i,cs+2,attr)
2096	drawAtoms.SetCellValue(i,cs+2,'')
2097	indx = drawingData['selectedAtoms']
2098	if indx:
2099	for r in range(len(atomData)):
2100	if r in indx:
2101	drawAtoms.SelectRow(r)
2102	for c in range(len(colLabels)):
2103	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2104	attr.SetReadOnly(True)
2105	attr.SetBackgroundColour(VERY_LIGHT_GREY)
2106	if colLabels[c] not in ['Style','Label','Color']:
2107	drawAtoms.SetColAttr(c,attr)
2108	G2frame.dataFrame.setSizePosLeft([600,300])
2109
2110	FindBondsDraw()
2111	drawAtoms.ClearSelection()
2112	# G2plt.PlotStructure(G2frame,data)
2113
2114	def DrawAtomStyle(event):
2115	indx = drawAtoms.GetSelectedRows()
2116	if indx:
2117	generalData = data['General']
2118	atomData = data['Drawing']['Atoms']
2119	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2120	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
2121	if generalData['Type'] == 'macromolecular':
2122	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
2123	'backbone','ribbons','schematic']
2124	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
2125	if dlg.ShowModal() == wx.ID_OK:
2126	sel = dlg.GetSelection()
2127	parms = styleChoice[sel]
2128	for r in indx:
2129	atomData[r][cs] = parms
2130	drawAtoms.SetCellValue(r,cs,parms)
2131	dlg.Destroy()
2132	FindBondsDraw()
2133	drawAtoms.ClearSelection()
2134	G2plt.PlotStructure(G2frame,data)
2135
2136	def DrawAtomLabel(event):
2137	indx = drawAtoms.GetSelectedRows()
2138	if indx:
2139	generalData = data['General']
2140	atomData = data['Drawing']['Atoms']
2141	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2142	styleChoice = [' ','type','name','number']
2143	if generalData['Type'] == 'macromolecular':
2144	styleChoice = [' ','type','name','number','residue','1-letter','chain']
2145	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
2146	if dlg.ShowModal() == wx.ID_OK:
2147	sel = dlg.GetSelection()
2148	parms = styleChoice[sel]
2149	for r in indx:
2150	atomData[r][cs+1] = parms
2151	drawAtoms.SetCellValue(r,cs+1,parms)
2152	dlg.Destroy()
2153	drawAtoms.ClearSelection()
2154	G2plt.PlotStructure(G2frame,data)
2155
2156	def DrawAtomColor(event):
2157
2158	indx = drawAtoms.GetSelectedRows()
2159	if indx:
2160	if len(indx) > 1:
2161	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
2162	else:
2163	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
2164	generalData = data['General']
2165	atomData = data['Drawing']['Atoms']
2166	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2167	atmColors = []
2168	atmTypes = []
2169	for r in indx:
2170	if atomData[r][cs+2] not in atmColors:
2171	atmColors.append(atomData[r][cs+2])
2172	atmTypes.append(atomData[r][ct])
2173	if len(atmColors) > 16:
2174	break
2175	colors = wx.ColourData()
2176	colors.SetChooseFull(True)
2177	dlg = wx.ColourDialog(G2frame)
2178	if dlg.ShowModal() == wx.ID_OK:
2179	for i in range(len(atmColors)):
2180	atmColors[i] = dlg.GetColourData().GetColour()
2181	colorDict = dict(zip(atmTypes,atmColors))
2182	for r in indx:
2183	color = colorDict[atomData[r][ct]]
2184	atomData[r][cs+2] = color
2185	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2186	attr.SetBackgroundColour(color)
2187	drawAtoms.SetAttr(r,cs+2,attr)
2188	data['Drawing']['Atoms'][r][cs+2] = color
2189	drawAtoms.ClearSelection()
2190	dlg.Destroy()
2191	G2frame.dataFrame.SetStatusText('')
2192	G2plt.PlotStructure(G2frame,data)
2193
2194	def ResetAtomColors(event):
2195	generalData = data['General']
2196	atomData = data['Drawing']['Atoms']
2197	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2198	for atom in atomData:
2199	atNum = generalData['AtomTypes'].index(atom[ct])
2200	atom[cs+2] = list(generalData['Color'][atNum])
2201	UpdateDrawAtoms()
2202	drawAtoms.ClearSelection()
2203	G2plt.PlotStructure(G2frame,data)
2204
2205	def SetViewPoint(event):
2206	indx = drawAtoms.GetSelectedRows()
2207	if indx:
2208	atomData = data['Drawing']['Atoms']
2209	cx = data['Drawing']['atomPtrs'][0]
2210	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2211	drawAtoms.ClearSelection() #do I really want to do this?
2212	G2plt.PlotStructure(G2frame,data)
2213
2214	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2215	cx = data['Drawing']['atomPtrs'][0]
2216	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2217	return False
2218	else:
2219	return True
2220
2221	def AddSymEquiv(event):
2222	indx = drawAtoms.GetSelectedRows()
2223	indx.sort()
2224	if indx:
2225	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2226	cx = colLabels.index('x')
2227	cuia = colLabels.index('I/A')
2228	cuij = cuia+2
2229	atomData = data['Drawing']['Atoms']
2230	generalData = data['General']
2231	SGData = generalData['SGData']
2232	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2233	try:
2234	if dlg.ShowModal() == wx.ID_OK:
2235	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2236	Cell = np.array(Cell)
2237	cent = SGData['SGCen'][Cent]
2238	M,T = SGData['SGOps'][Opr]
2239	for ind in indx:
2240	XYZ = np.array(atomData[ind][cx:cx+3])
2241	XYZ = np.inner(M,XYZ)+T
2242	if Inv:
2243	XYZ = -XYZ
2244	XYZ = XYZ+cent+Cell
2245	if Force:
2246	XYZ = G2spc.MoveToUnitCell(XYZ)
2247	if noDuplicate(XYZ,atomData):
2248	atom = copy.copy(atomData[ind])
2249	atom[cx:cx+3] = XYZ
2250	atomOp = atom[cx+3]
2251	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2252	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2253	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2254	if atom[cuia] == 'A':
2255	Uij = atom[cuij:cuij+6]
2256	U = G2spc.Uij2U(Uij)
2257	U = np.inner(np.inner(M,U),M)
2258	Uij = G2spc.U2Uij(U)
2259	atom[cuij:cuij+6] = Uij
2260	atomData.append(atom)
2261	finally:
2262	dlg.Destroy()
2263	UpdateDrawAtoms()
2264	drawAtoms.ClearSelection()
2265	G2plt.PlotStructure(G2frame,data)
2266
2267	def TransformSymEquiv(event):
2268	indx = drawAtoms.GetSelectedRows()
2269	indx.sort()
2270	if indx:
2271	atomData = data['Drawing']['Atoms']
2272	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2273	cx = colLabels.index('x')
2274	cuia = colLabels.index('I/A')
2275	cuij = cuia+2
2276	atomData = data['Drawing']['Atoms']
2277	generalData = data['General']
2278	SGData = generalData['SGData']
2279	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2280	try:
2281	if dlg.ShowModal() == wx.ID_OK:
2282	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2283	Cell = np.array(Cell)
2284	cent = SGData['SGCen'][Cent]
2285	M,T = SGData['SGOps'][Opr]
2286	for ind in indx:
2287	XYZ = np.array(atomData[ind][cx:cx+3])
2288	XYZ = np.inner(M,XYZ)+T
2289	if Inv:
2290	XYZ = -XYZ
2291	XYZ = XYZ+cent+Cell
2292	if Force:
2293	XYZ = G2spc.MoveToUnitCell(XYZ)
2294	atom = atomData[ind]
2295	atom[cx:cx+3] = XYZ
2296	atomOp = atom[cx+3]
2297	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2298	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2299	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2300	if atom[cuia] == 'A':
2301	Uij = atom[cuij:cuij+6]
2302	U = G2spc.Uij2U(Uij)
2303	U = np.inner(np.inner(M,U),M)
2304	Uij = G2spc.U2Uij(U)
2305	atom[cuij:cuij+6] = Uij
2306	data['Drawing']['Atoms'] = atomData
2307	finally:
2308	dlg.Destroy()
2309	UpdateDrawAtoms()
2310	drawAtoms.ClearSelection()
2311	G2plt.PlotStructure(G2frame,data)
2312
2313	def FillCoordSphere(event):
2314	generalData = data['General']
2315	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2316	radii = generalData['BondRadii']
2317	atomTypes = generalData['AtomTypes']
2318	try:
2319	indH = atomTypes.index('H')
2320	radii[indH] = 0.5
2321	except:
2322	pass
2323	indx = drawAtoms.GetSelectedRows()
2324	if indx:
2325	indx.sort()
2326	atomData = data['Drawing']['Atoms']
2327	numAtoms = len(atomData)
2328	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2329	generalData = data['General']
2330	SGData = generalData['SGData']
2331	cellArray = G2lat.CellBlock(1)
2332	wx.BeginBusyCursor()
2333	try:
2334	for ind in indx:
2335	atomA = atomData[ind]
2336	xyzA = np.array(atomA[cx:cx+3])
2337	indA = atomTypes.index(atomA[ct])
2338	for atomB in atomData[:numAtoms]:
2339	indB = atomTypes.index(atomB[ct])
2340	sumR = radii[indA]+radii[indB]
2341	xyzB = np.array(atomB[cx:cx+3])
2342	for xyz in cellArray+xyzB:
2343	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2344	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2345	if noDuplicate(xyz,atomData):
2346	oprB = atomB[cx+3]
2347	C = xyz-xyzB
2348	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2349	newAtom = atomB[:]
2350	newAtom[cx:cx+3] = xyz
2351	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2352	atomData.append(newAtom)
2353	finally:
2354	wx.EndBusyCursor()
2355	data['Drawing']['Atoms'] = atomData
2356	UpdateDrawAtoms()
2357	drawAtoms.ClearSelection()
2358	G2plt.PlotStructure(G2frame,data)
2359
2360	def FillUnitCell(event):
2361	indx = drawAtoms.GetSelectedRows()
2362	indx.sort()
2363	if indx:
2364	atomData = data['Drawing']['Atoms']
2365	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2366	cx = colLabels.index('x')
2367	cuia = colLabels.index('I/A')
2368	cuij = cuia+2
2369	generalData = data['General']
2370	SGData = generalData['SGData']
2371	wx.BeginBusyCursor()
2372	try:
2373	for ind in indx:
2374	atom = atomData[ind]
2375	XYZ = np.array(atom[cx:cx+3])
2376	if atom[cuia] == 'A':
2377	Uij = atom[cuij:cuij+6]
2378	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2379	for item in result:
2380	atom = copy.copy(atomData[ind])
2381	atom[cx:cx+3] = item[0]
2382	atom[cx+3] = str(item[2])+'+' \
2383	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2384	atom[cuij:cuij+6] = item[1]
2385	Opp = G2spc.Opposite(item[0])
2386	for xyz in Opp:
2387	if noDuplicate(xyz,atomData):
2388	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2389	cell = '1'+'+'+ \
2390	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2391	atom[cx:cx+3] = xyz
2392	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2393	atomData.append(atom[:])
2394	else:
2395	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2396	for item in result:
2397	atom = copy.copy(atomData[ind])
2398	atom[cx:cx+3] = item[0]
2399	atom[cx+3] = str(item[1])+'+' \
2400	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2401	Opp = G2spc.Opposite(item[0])
2402	for xyz in Opp:
2403	if noDuplicate(xyz,atomData):
2404	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2405	cell = '1'+'+'+ \
2406	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2407	atom[cx:cx+3] = xyz
2408	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2409	atomData.append(atom[:])
2410	data['Drawing']['Atoms'] = atomData
2411	finally:
2412	wx.EndBusyCursor()
2413	UpdateDrawAtoms()
2414	drawAtoms.ClearSelection()
2415	G2plt.PlotStructure(G2frame,data)
2416
2417	def FindBondsToo(): #works but slow for large structures - keep as reference
2418	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2419	atomData = data['Drawing']['Atoms']
2420	generalData = data['General']
2421	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2422	radii = generalData['BondRadii']
2423	atomTypes = generalData['AtomTypes']
2424	try:
2425	indH = atomTypes.index('H')
2426	radii[indH] = 0.5
2427	except:
2428	pass
2429	for atom in atomData:
2430	atom[-1] = []
2431	Atoms = []
2432	for i,atom in enumerate(atomData):
2433	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2434	for atomA in Atoms:
2435	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2436	for atomB in Atoms:
2437	Dx = atomB[1]-atomA[1]
2438	DX = np.inner(Amat,Dx)
2439	dist = np.sqrt(np.sum(DX**2))
2440	sumR = atomA[3]+atomB[3]
2441	if 0.5 < dist <= 0.85*sumR:
2442	i = atomA[0]
2443	if atomA[2] == 'polyhedra':
2444	atomData[i][-1].append(DX)
2445	elif atomB[1] != 'polyhedra':
2446	j = atomB[0]
2447	atomData[i][-1].append(Dx*atomA[3]/sumR)
2448	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2449
2450	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2451	import numpy.ma as ma
2452	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2453	hydro = data['Drawing']['showHydrogen']
2454	atomData = data['Drawing']['Atoms']
2455	generalData = data['General']
2456	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2457	radii = generalData['BondRadii']
2458	atomTypes = generalData['AtomTypes']
2459	try:
2460	indH = atomTypes.index('H')
2461	radii[indH] = 0.5
2462	except:
2463	pass
2464	for atom in atomData:
2465	atom[-2] = [] #clear out old bonds/polyhedra
2466	atom[-1] = []
2467	Indx = range(len(atomData))
2468	Atoms = []
2469	Styles = []
2470	Radii = []
2471	for atom in atomData:
2472	Atoms.append(np.array(atom[cx:cx+3]))
2473	Styles.append(atom[cs])
2474	try:
2475	if not hydro and atom[ct] == 'H':
2476	Radii.append(0.0)
2477	else:
2478	Radii.append(radii[atomTypes.index(atom[ct])])
2479	except ValueError: #changed atom type!
2480	Radii.append(0.20)
2481	Atoms = np.array(Atoms)
2482	Radii = np.array(Radii)
2483	IASR = zip(Indx,Atoms,Styles,Radii)
2484	for atomA in IASR:
2485	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2486	Dx = Atoms-atomA[1]
2487	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
2488	sumR = atomA[3]+Radii
2489	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2490	i = atomA[0]
2491	for j in IndB[0]:
2492	if Styles[i] == 'polyhedra':
2493	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2494	elif Styles[j] != 'polyhedra' and j > i:
2495	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2496	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2497	if Styles[i] == 'polyhedra':
2498	Bonds = atomData[i][-2]
2499	Faces = []
2500	if len(Bonds) > 2:
2501	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2502	for face in FaceGen:
2503	vol = nl.det(face)
2504	if abs(vol) > 1. or len(Bonds) == 3:
2505	if vol < 0.:
2506	face = [face[0],face[2],face[1]]
2507	face = np.array(face)
2508	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2509	norm = np.cross(face[1]-face[0],face[2]-face[0])
2510	norm /= np.sqrt(np.sum(norm**2))
2511	Faces.append([face,norm])
2512	atomData[i][-1] = Faces
2513
2514	def DrawAtomsDelete(event):
2515	indx = drawAtoms.GetSelectedRows()
2516	indx.sort()
2517	if indx:
2518	atomData = data['Drawing']['Atoms']
2519	indx.reverse()
2520	for ind in indx:
2521	del atomData[ind]
2522	UpdateDrawAtoms()
2523	drawAtoms.ClearSelection()
2524	G2plt.PlotStructure(G2frame,data)
2525	event.StopPropagation()
2526
2527	def OnReloadDrawAtoms(event):
2528	data['Drawing']['Atoms'] = []
2529	UpdateDrawAtoms()
2530	drawAtoms.ClearSelection()
2531	G2plt.PlotStructure(G2frame,data)
2532	event.StopPropagation()
2533
2534	def DrawAtomsDeleteByIDs(IDs):
2535	atomData = data['Drawing']['Atoms']
2536	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2537	indx.reverse()
2538	for ind in indx:
2539	del atomData[ind]
2540
2541	def ChangeDrawAtomsByIDs(colName,IDs,value):
2542	atomData = data['Drawing']['Atoms']
2543	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2544	if colName == 'Name':
2545	col = ct-1
2546	elif colName == 'Type':
2547	col = ct
2548	elif colName == 'I/A':
2549	col = cs
2550	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2551	for ind in indx:
2552	atomData[ind][col] = value
2553
2554	def OnDrawPlane(event):
2555	indx = drawAtoms.GetSelectedRows()
2556	if len(indx) < 4:
2557	print '**** ERROR - need 4+ atoms for plane calculation'
2558	return
2559	PlaneData = {}
2560	drawingData = data['Drawing']
2561	atomData = drawingData['Atoms']
2562	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2563	cx = colLabels.index('x')
2564	cn = colLabels.index('Name')
2565	xyz = []
2566	for i,atom in enumerate(atomData):
2567	if i in indx:
2568	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2569	generalData = data['General']
2570	PlaneData['Name'] = generalData['Name']
2571	PlaneData['Atoms'] = xyz
2572	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2573	G2stMn.BestPlane(PlaneData)
2574
2575	def OnDrawDistVP(event):
2576	# distance to view point
2577	indx = drawAtoms.GetSelectedRows()
2578	if not indx:
2579	print '***** ERROR - no atoms selected'
2580	return
2581	generalData = data['General']
2582	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2583	drawingData = data['Drawing']
2584	viewPt = np.array(drawingData['viewPoint'][0])
2585	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2586	atomDData = drawingData['Atoms']
2587	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2588	cx = colLabels.index('x')
2589	cn = colLabels.index('Name')
2590	for i in indx:
2591	atom = atomDData[i]
2592	Dx = np.array(atom[cx:cx+3])-viewPt
2593	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2594	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2595
2596	def OnDrawDAT(event):
2597	#distance, angle, torsion
2598	indx = drawAtoms.GetSelectedRows()
2599	if len(indx) not in [2,3,4]:
2600	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2601	return
2602	DATData = {}
2603	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2604	drawingData = data['Drawing']
2605	atomData = data['Atoms']
2606	atomDData = drawingData['Atoms']
2607	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2608	cx = colLabels.index('x')
2609	cn = colLabels.index('Name')
2610	cid = colLabels.index('I/A')+8
2611	xyz = []
2612	Oxyz = []
2613	DATData['Natoms'] = len(indx)
2614	for i in indx:
2615	atom = atomDData[i]
2616	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2617	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2618	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2619	DATData['Datoms'] = xyz
2620	DATData['Oatoms'] = Oxyz
2621	generalData = data['General']
2622	DATData['Name'] = generalData['Name']
2623	DATData['SGData'] = generalData['SGData']
2624	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2625	if 'pId' in data:
2626	DATData['pId'] = data['pId']
2627	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2628	G2stMn.DisAglTor(DATData)
2629
2630	################################################################################
2631	#### Draw Options page
2632	################################################################################
2633
2634	def UpdateDrawOptions():
2635	import copy
2636	import wx.lib.colourselect as wcs
2637	def SlopSizer():
2638	def OnCameraPos(event):
2639	drawingData['cameraPos'] = cameraPos.GetValue()
2640	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2641	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2642	G2plt.PlotStructure(G2frame,data)
2643
2644	def OnZclip(event):
2645	drawingData['Zclip'] = Zclip.GetValue()
2646	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2647	G2plt.PlotStructure(G2frame,data)
2648
2649	def OnZstep(event):
2650	try:
2651	step = float(Zstep.GetValue())
2652	if not (0.01 <= step <= 1.0):
2653	raise ValueError
2654	except ValueError:
2655	step = drawingData['Zstep']
2656	drawingData['Zstep'] = step
2657	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2658
2659	def OnMoveZ(event):
2660	move = MoveZ.GetValue()*drawingData['Zstep']
2661	MoveZ.SetValue(0)
2662	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2663	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2664	VD /= np.sqrt(np.sum(VD**2))
2665	VP += move*VD
2666	VP = np.inner(Bmat,VP)
2667	drawingData['viewPoint'][0] = VP
2668	panel = drawOptions.GetChildren()
2669	names = [child.GetName() for child in panel]
2670	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2671	G2plt.PlotStructure(G2frame,data)
2672
2673	def OnVdWScale(event):
2674	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2675	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2676	G2plt.PlotStructure(G2frame,data)
2677
2678	def OnEllipseProb(event):
2679	drawingData['ellipseProb'] = ellipseProb.GetValue()
2680	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2681	G2plt.PlotStructure(G2frame,data)
2682
2683	def OnBallScale(event):
2684	drawingData['ballScale'] = ballScale.GetValue()/100.
2685	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2686	G2plt.PlotStructure(G2frame,data)
2687
2688	def OnBondRadius(event):
2689	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2690	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2691	G2plt.PlotStructure(G2frame,data)
2692
2693	def OnContourLevel(event):
2694	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2695	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2696	G2plt.PlotStructure(G2frame,data)
2697
2698	def OnMapSize(event):
2699	drawingData['mapSize'] = mapSize.GetValue()/10.
2700	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2701	G2plt.PlotStructure(G2frame,data)
2702
2703
2704	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2705	slideSizer = wx.FlexGridSizer(7,2)
2706	slideSizer.AddGrowableCol(1,1)
2707
2708	cameraPosTxt = wx.StaticText(drawOptions,-1,
2709	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2710	G2frame.dataDisplay.cameraPosTxt = cameraPosTxt
2711	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2712	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2713	cameraPos.SetRange(10,500)
2714	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2715	G2frame.dataDisplay.cameraSlider = cameraPos
2716	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2717
2718	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2719	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2720	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2721	Zclip.SetRange(1,99)
2722	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2723	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2724
2725	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2726	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2727	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2728	style=wx.TE_PROCESS_ENTER)
2729	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2730	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2731	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2732	slideSizer.Add(ZstepSizer)
2733	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2734	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2735	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2736	MoveZ.SetValue(0)
2737	MoveZ.SetRange(-1,1)
2738	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2739	MoveSizer.Add(MoveZ)
2740	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2741
2742	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2743	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2744	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2745	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2746	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2747
2748	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2749	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2750	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2751	ellipseProb.SetRange(1,99)
2752	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2753	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2754
2755	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2756	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2757	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2758	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2759	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2760
2761	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2762	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2763	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2764	bondRadius.SetRange(1,25)
2765	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2766	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2767
2768	if generalData['Map']['rhoMax']:
2769	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2770	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2771	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2772	contourLevel.SetRange(1,100)
2773	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2774	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2775	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2776	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2777	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2778	mapSize.SetRange(1,100)
2779	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2780	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2781
2782	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2783	slopSizer.Add((10,5),0)
2784	slopSizer.SetMinSize(wx.Size(350,10))
2785	return slopSizer
2786
2787	def ShowSizer():
2788
2789	def OnBackColor(event):
2790	drawingData['backColor'] = event.GetValue()
2791	G2plt.PlotStructure(G2frame,data)
2792
2793	def OnShowABC(event):
2794	drawingData['showABC'] = showABC.GetValue()
2795	G2plt.PlotStructure(G2frame,data)
2796
2797	def OnShowUnitCell(event):
2798	drawingData['unitCellBox'] = unitCellBox.GetValue()
2799	G2plt.PlotStructure(G2frame,data)
2800
2801	def OnShowHyd(event):
2802	drawingData['showHydrogen'] = showHydrogen.GetValue()
2803	FindBondsDraw()
2804	G2plt.PlotStructure(G2frame,data)
2805
2806	def OnShowRB(event):
2807	drawingData['showRigidBodies'] = showRB.GetValue()
2808	FindBondsDraw()
2809	G2plt.PlotStructure(G2frame,data)
2810
2811	def OnViewPoint(event):
2812	Obj = event.GetEventObject()
2813	viewPt = Obj.GetValue().split()
2814	try:
2815	VP = [float(viewPt[i]) for i in range(3)]
2816	except (ValueError,IndexError):
2817	VP = drawingData['viewPoint'][0]
2818	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2819	drawingData['viewPoint'][0] = VP
2820	G2plt.PlotStructure(G2frame,data)
2821
2822	def OnViewDir(event):
2823	Obj = event.GetEventObject()
2824	viewDir = Obj.GetValue().split()
2825	try:
2826	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2827	VD = np.array([float(viewDir[i]) for i in range(3)])
2828	VC = np.inner(Amat,VD)
2829	VC /= np.sqrt(np.sum(VC**2))
2830	V = np.array(drawingData['viewDir'])
2831	VB = np.inner(Amat,V)
2832	VB /= np.sqrt(np.sum(VB**2))
2833	VX = np.cross(VC,VB)
2834	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2835	QV = G2mth.AVdeg2Q(A,VX)
2836	Q = drawingData['Quaternion']
2837	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2838	except (ValueError,IndexError):
2839	VD = drawingData['viewDir']
2840	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2841	drawingData['viewDir'] = VD
2842	G2plt.PlotStructure(G2frame,data)
2843
2844	showSizer = wx.BoxSizer(wx.VERTICAL)
2845	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2846	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2847	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2848	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2849	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2850	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2851	VD = drawingData['viewDir']
2852	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2853	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2854	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2855	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2856	G2frame.dataDisplay.viewDir = viewDir
2857	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2858	showSizer.Add(lineSizer)
2859	showSizer.Add((0,5),0)
2860
2861	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2862	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2863	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2864	showABC.SetValue(drawingData['showABC'])
2865	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2866	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2867	VP = drawingData['viewPoint'][0]
2868	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2869	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2870	G2frame.dataDisplay.viewPoint = viewPoint
2871	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2872	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2873	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2874	showSizer.Add(lineSizer)
2875	showSizer.Add((0,5),0)
2876
2877	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2878
2879	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2880	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2881	unitCellBox.SetValue(drawingData['unitCellBox'])
2882	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2883
2884	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2885	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2886	showHydrogen.SetValue(drawingData['showHydrogen'])
2887	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2888
2889	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2890	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2891	showRB.SetValue(drawingData['showRigidBodies'])
2892	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2893
2894	showSizer.Add(line2Sizer)
2895	return showSizer
2896
2897	def RadSizer():
2898
2899	def OnSizeHatoms(event):
2900	try:
2901	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2902	except ValueError:
2903	value = 0.5
2904	drawingData['sizeH'] = value
2905	sizeH.SetValue("%.2f"%(value))
2906	G2plt.PlotStructure(G2frame,data)
2907
2908	def OnRadFactor(event):
2909	try:
2910	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2911	except ValueError:
2912	value = 0.85
2913	drawingData['radiusFactor'] = value
2914	radFactor.SetValue("%.2f"%(value))
2915	FindBondsDraw()
2916	G2plt.PlotStructure(G2frame,data)
2917
2918	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2919	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2920	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2921	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2922	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2923	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2924
2925	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2926	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2927	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2928	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2929	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2930	return radSizer
2931
2932	# UpdateDrawOptions exectable code starts here
2933	generalData = data['General']
2934	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2935	SetupDrawingData()
2936	drawingData = data['Drawing']
2937	if generalData['Type'] == 'nuclear':
2938	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2939	elif generalData['Type'] == 'macromolecular':
2940	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2941
2942	G2frame.dataFrame.SetStatusText('')
2943	if drawOptions.GetSizer():
2944	drawOptions.GetSizer().Clear(True)
2945	mainSizer = wx.BoxSizer(wx.VERTICAL)
2946	mainSizer.Add((5,5),0)
2947	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2948	mainSizer.Add((5,5),0)
2949	mainSizer.Add(SlopSizer(),0)
2950	mainSizer.Add((5,5),0)
2951	mainSizer.Add(ShowSizer(),0,)
2952	mainSizer.Add((5,5),0)
2953	mainSizer.Add(RadSizer(),0,)
2954	SetPhaseWindow(G2frame.dataFrame,drawOptions,mainSizer)
2955
2956	################################################################################
2957	#### Texture routines
2958	################################################################################
2959
2960	def UpdateTexture():
2961	def SetSHCoef():
2962	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2963	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2964	SHCoeff = textureData['SH Coeff'][1]
2965	for cofName in SHCoeff:
2966	if cofName in cofNames:
2967	newSHCoef[cofName] = SHCoeff[cofName]
2968	return newSHCoef
2969
2970	def OnShOrder(event):
2971	Obj = event.GetEventObject()
2972	textureData['Order'] = int(Obj.GetValue())
2973	textureData['SH Coeff'][1] = SetSHCoef()
2974	wx.CallAfter(UpdateTexture)
2975	G2plt.PlotTexture(G2frame,data)
2976
2977	def OnShModel(event):
2978	Obj = event.GetEventObject()
2979	textureData['Model'] = Obj.GetValue()
2980	textureData['SH Coeff'][1] = SetSHCoef()
2981	wx.CallAfter(UpdateTexture)
2982	G2plt.PlotTexture(G2frame,data)
2983
2984	def OnSHRefine(event):
2985	Obj = event.GetEventObject()
2986	textureData['SH Coeff'][0] = Obj.GetValue()
2987
2988	def OnSHShow(event):
2989	Obj = event.GetEventObject()
2990	textureData['SHShow'] = Obj.GetValue()
2991	wx.CallAfter(UpdateTexture)
2992
2993	def OnProjSel(event):
2994	Obj = event.GetEventObject()
2995	G2frame.Projection = Obj.GetValue()
2996	G2plt.PlotTexture(G2frame,data)
2997
2998	def OnColorSel(event):
2999	Obj = event.GetEventObject()
3000	G2frame.ContourColor = Obj.GetValue()
3001	G2plt.PlotTexture(G2frame,data)
3002
3003	def OnAngRef(event):
3004	Obj = event.GetEventObject()
3005	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
3006
3007	def OnAngValue(event):
3008	Obj = event.GetEventObject()
3009	try:
3010	value = float(Obj.GetValue())
3011	except ValueError:
3012	value = textureData[valIndx[Obj.GetId()]][1]
3013	Obj.SetValue('%8.2f'%(value))
3014	textureData[valIndx[Obj.GetId()]][1] = value
3015
3016	def OnODFValue(event):
3017	Obj = event.GetEventObject()
3018	try:
3019	value = float(Obj.GetValue())
3020	except ValueError:
3021	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
3022	Obj.SetValue('%8.3f'%(value))
3023	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
3024	G2plt.PlotTexture(G2frame,data)
3025
3026	def OnPfType(event):
3027	Obj = event.GetEventObject()
3028	textureData['PlotType'] = Obj.GetValue()
3029	wx.CallAfter(UpdateTexture)
3030	G2plt.PlotTexture(G2frame,data)
3031
3032	def OnPFValue(event):
3033	Obj = event.GetEventObject()
3034	Saxis = Obj.GetValue().split()
3035	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
3036	try:
3037	hkl = [int(Saxis[i]) for i in range(3)]
3038	except (ValueError,IndexError):
3039	hkl = textureData['PFhkl']
3040	if not np.any(np.array(hkl)): #can't be all zeros!
3041	hkl = textureData['PFhkl']
3042	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
3043	textureData['PFhkl'] = hkl
3044	else:
3045	try:
3046	xyz = [float(Saxis[i]) for i in range(3)]
3047	except (ValueError,IndexError):
3048	xyz = textureData['PFxyz']
3049	if not np.any(np.array(xyz)): #can't be all zeros!
3050	xyz = textureData['PFxyz']
3051	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
3052	textureData['PFxyz'] = xyz
3053	G2plt.PlotTexture(G2frame,data)
3054
3055	# UpdateTexture executable starts here
3056	G2frame.dataFrame.SetStatusText('')
3057	generalData = data['General']
3058	SGData = generalData['SGData']
3059	try:
3060	textureData = generalData['SH Texture']
3061	except KeyError: #fix old files!
3062	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
3063	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
3064	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
3065	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
3066	if 'SHShow' not in textureData: #another fix
3067	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
3068	try: #another fix!
3069	x = textureData['PlotType']
3070	except KeyError:
3071	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
3072	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
3073	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
3074	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequential results'):
3075	G2frame.dataFrame.RefineTexture.Enable(True)
3076	shAngles = ['omega','chi','phi']
3077	if Texture.GetSizer():
3078	Texture.GetSizer().Clear(True)
3079	mainSizer = wx.BoxSizer(wx.VERTICAL)
3080	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
3081	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
3082	titleSizer.Add(wx.StaticText(Texture,-1,
3083	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
3084	0,wx.ALIGN_CENTER_VERTICAL)
3085	mainSizer.Add(titleSizer,0)
3086	mainSizer.Add((0,5),0)
3087	shSizer = wx.FlexGridSizer(1,6,5,5)
3088	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
3089	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
3090	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3091	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
3092	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
3093	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
3094	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
3095	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3096	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
3097	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
3098	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
3099	shRef.SetValue(textureData['SH Coeff'][0])
3100	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
3101	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
3102	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
3103	shShow.SetValue(textureData['SHShow'])
3104	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
3105	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
3106	mainSizer.Add(shSizer,0,0)
3107	mainSizer.Add((0,5),0)
3108	PTSizer = wx.FlexGridSizer(2,4,5,5)
3109	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
3110	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
3111	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
3112	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3113	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
3114	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
3115	if 'Axial' not in textureData['PlotType']:
3116	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
3117	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
3118	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3119	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
3120	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
3121	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
3122	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
3123	PH = textureData['PFhkl']
3124	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
3125	else:
3126	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
3127	PX = textureData['PFxyz']
3128	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
3129	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
3130	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
3131	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
3132	if 'Axial' not in textureData['PlotType']:
3133	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
3134	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3135	choice.sort()
3136	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
3137	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3138	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
3139	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
3140	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
3141	mainSizer.Add((0,5),0)
3142	if textureData['SHShow']:
3143	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
3144	mainSizer.Add((0,5),0)
3145	ODFSizer = wx.FlexGridSizer(2,8,2,2)
3146	ODFIndx = {}
3147	ODFkeys = textureData['SH Coeff'][1].keys()
3148	ODFkeys.sort()
3149	for item in ODFkeys:
3150	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
3151	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
3152	ODFIndx[ODFval.GetId()] = item
3153	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
3154	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
3155	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
3156	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
3157	mainSizer.Add((0,5),0)
3158	mainSizer.Add((0,5),0)
3159	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
3160	mainSizer.Add((0,5),0)
3161	angSizer = wx.BoxSizer(wx.HORIZONTAL)
3162	angIndx = {}
3163	valIndx = {}
3164	for item in ['Sample omega','Sample chi','Sample phi']:
3165	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3166	angRef.SetValue(textureData[item][0])
3167	angIndx[angRef.GetId()] = item
3168	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3169	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3170	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3171	valIndx[angVal.GetId()] = item
3172	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3173	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3174	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3175	angSizer.Add((5,0),0)
3176	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3177	SetPhaseWindow(G2frame.dataFrame,Texture,mainSizer)
3178
3179	################################################################################
3180	##### DData routines - GUI stuff in GSASIIddataGUI.py
3181	################################################################################
3182
3183	def OnHklfAdd(event):
3184	UseList = data['Histograms']
3185	keyList = UseList.keys()
3186	TextList = []
3187	if G2frame.PatternTree.GetCount():
3188	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3189	while item:
3190	name = G2frame.PatternTree.GetItemText(item)
3191	if name not in keyList and 'HKLF' in name:
3192	TextList.append(name)
3193	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3194	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3195	try:
3196	if dlg.ShowModal() == wx.ID_OK:
3197	result = dlg.GetSelections()
3198	for i in result:
3199	histoName = TextList[i]
3200	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3201	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3202	'Extinction':['Lorentzian','None',
3203	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3204	wx.BeginBusyCursor()
3205	UpdateHKLFdata(histoName)
3206	wx.EndBusyCursor()
3207	data['Histograms'] = UseList
3208	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3209	finally:
3210	dlg.Destroy()
3211
3212	def UpdateHKLFdata(histoName):
3213	generalData = data['General']
3214	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3215	refDict,reflData = G2frame.PatternTree.GetItemPyData(Id)
3216	SGData = generalData['SGData']
3217	Cell = generalData['Cell'][1:7]
3218	G,g = G2lat.cell2Gmat(Cell)
3219	for iref,ref in enumerate(reflData['RefList']):
3220	H = list(ref[:3])
3221	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3222	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
3223	G2frame.PatternTree.SetItemPyData(Id,[refDict,reflData])
3224
3225	def OnPwdrAdd(event):
3226	generalData = data['General']
3227	SGData = generalData['SGData']
3228	UseList = data['Histograms']
3229	newList = []
3230	NShkl = len(G2spc.MustrainNames(SGData))
3231	NDij = len(G2spc.HStrainNames(SGData))
3232	keyList = UseList.keys()
3233	TextList = ['All PWDR']
3234	if G2frame.PatternTree.GetCount():
3235	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3236	while item:
3237	name = G2frame.PatternTree.GetItemText(item)
3238	if name not in keyList and 'PWDR' in name:
3239	TextList.append(name)
3240	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3241	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3242	try:
3243	if dlg.ShowModal() == wx.ID_OK:
3244	result = dlg.GetSelections()
3245	for i in result: newList.append(TextList[i])
3246	if 'All PWDR' in newList:
3247	newList = TextList[1:]
3248	for histoName in newList:
3249	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3250	UseList[histoName] = {'Histogram':histoName,'Show':False,
3251	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3252	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3253	[1.,1.,1.,0.,0.,0.],6*[False,]],
3254	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3255	NShkl[0.01,],NShkl[False,]],
3256	'HStrain':[NDij[0.0,],NDij[False,]],
3257	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3258	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3259	refList[generalData['Name']] = []
3260	data['Histograms'] = UseList
3261	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3262	finally:
3263	dlg.Destroy()
3264
3265	def OnDataDelete(event):
3266	UseList = data['Histograms']
3267	keyList = ['All',]+UseList.keys()
3268	keyList.sort()
3269	DelList = []
3270	if UseList:
3271	DelList = []
3272	dlg = wx.MultiChoiceDialog(G2frame,
3273	'Which histogram to delete from this phase?', 'Delete histogram',
3274	keyList, wx.CHOICEDLG_STYLE)
3275	try:
3276	if dlg.ShowModal() == wx.ID_OK:
3277	result = dlg.GetSelections()
3278	for i in result:
3279	DelList.append(keyList[i])
3280	if 'All' in DelList:
3281	DelList = keyList[1:]
3282	for i in DelList:
3283	del UseList[i]
3284	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3285	finally:
3286	dlg.Destroy()
3287
3288	################################################################################
3289	##### Rigid bodies
3290	################################################################################
3291
3292	def FillRigidBodyGrid(refresh=True):
3293	'''Fill the Rigid Body Phase information tab page.
3294	Note that the page is a ScrolledWindow, not a Grid
3295	'''
3296	def OnThermSel(event): #needs to be seen by VecRbSizer!
3297	Obj = event.GetEventObject()
3298	RBObj = Indx[Obj.GetId()]
3299	val = Obj.GetValue()
3300	Ttype = 'A'
3301	if val == 'Uiso':
3302	Ttype = 'I'
3303	RBObj['ThermalMotion'][0] = 'Uiso'
3304	elif val == 'T':
3305	RBObj['ThermalMotion'][0] = 'T'
3306	elif val == 'TL':
3307	RBObj['ThermalMotion'][0] = 'TL'
3308	elif val == 'TLS':
3309	RBObj['ThermalMotion'][0] = 'TLS'
3310	wx.CallAfter(FillRigidBodyGrid,True)
3311	if val != 'None':
3312	cia = data['General']['AtomPtrs'][3]
3313	for i,id in enumerate(RBObj['Ids']):
3314	data['Atoms'][AtLookUp[id]][cia] = Ttype
3315	G2plt.PlotStructure(G2frame,data)
3316
3317	def ThermDataSizer(RBObj,rbType):
3318
3319	def OnThermval(event):
3320	Obj = event.GetEventObject()
3321	item = Indx[Obj.GetId()]
3322	try:
3323	val = float(Obj.GetValue())
3324	RBObj['ThermalMotion'][1][item] = val
3325	except ValueError:
3326	pass
3327	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3328	Cart = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[1]
3329	Uout = G2mth.UpdateRBUIJ(Bmat,Cart,RBObj)
3330	cia = data['General']['AtomPtrs'][3]
3331	for i,id in enumerate(RBObj['Ids']):
3332	if Uout[i][0] == 'I':
3333	data['Atoms'][AtLookUp[id]][cia+1] = Uout[i][1]
3334	else:
3335	data['Atoms'][AtLookUp[id]][cia+2:cia+8] = Uout[i][2:8]
3336	G2plt.PlotStructure(G2frame,data)
3337
3338	def OnTLSRef(event):
3339	Obj = event.GetEventObject()
3340	item = Indx[Obj.GetId()]
3341	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3342
3343	thermSizer = wx.FlexGridSizer(1,9,5,5)
3344	model = RBObj['ThermalMotion']
3345	if model[0] == 'Uiso':
3346	names = ['Uiso',]
3347	elif 'T' in model[0]:
3348	names = ['T11','T22','T33','T12','T13','T23']
3349	if 'L' in model[0]:
3350	names += ['L11','L22','L33','L12','L13','L23']
3351	if 'S' in model[0]:
3352	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3353	for i,name in enumerate(names):
3354	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3355	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3356	style=wx.TE_PROCESS_ENTER)
3357	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3358	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3359	Indx[thermVal.GetId()] = i
3360	thermSizer.Add(thermVal)
3361	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3362	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3363	Tcheck.SetValue(model[2][i])
3364	Indx[Tcheck.GetId()] = i
3365	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3366	return thermSizer
3367
3368	def LocationSizer(RBObj,rbType):
3369
3370	def OnOrigRef(event):
3371	RBObj['Orig'][1] = Ocheck.GetValue()
3372
3373	def OnOrienRef(event):
3374	RBObj['Orient'][1] = Qcheck.GetValue()
3375
3376	def OnOrigX(event):
3377	Obj = event.GetEventObject()
3378	item = Indx[Obj.GetId()]
3379	try:
3380	val = float(Obj.GetValue())
3381	RBObj['Orig'][0][item] = val
3382	Obj.SetValue('%8.5f'%(val))
3383	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3384	for i,id in enumerate(RBObj['Ids']):
3385	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3386	data['Drawing']['Atoms'] = []
3387	UpdateDrawAtoms(atomStyle)
3388	G2plt.PlotStructure(G2frame,data)
3389	except ValueError:
3390	pass
3391
3392	def OnOrien(event):
3393	Obj = event.GetEventObject()
3394	item = Indx[Obj.GetId()]
3395	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3396	V = np.inner(Bmat,V)
3397	try:
3398	val = float(Obj.GetValue())
3399	if item:
3400	V[item-1] = val
3401	else:
3402	A = val
3403	Obj.SetValue('%8.5f'%(val))
3404	V = np.inner(Amat,V)
3405	Q = G2mth.AVdeg2Q(A,V)
3406	if not any(Q):
3407	raise ValueError
3408	RBObj['Orient'][0] = Q
3409	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3410	for i,id in enumerate(RBObj['Ids']):
3411	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3412	data['Drawing']['Atoms'] = []
3413	UpdateDrawAtoms(atomStyle)
3414	G2plt.PlotStructure(G2frame,data)
3415	except ValueError:
3416	pass
3417
3418	topSizer = wx.FlexGridSizer(2,6,5,5)
3419	Orig = RBObj['Orig'][0]
3420	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3421	Orien = [Orien,]
3422	Orien.extend(OrienV/nl.norm(OrienV))
3423	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3424	for ix,x in enumerate(Orig):
3425	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3426	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3427	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3428	Indx[origX.GetId()] = ix
3429	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3430	topSizer.Add((5,0),)
3431	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3432	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3433	Ocheck.SetValue(RBObj['Orig'][1])
3434	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3435	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3436	for ix,x in enumerate(Orien):
3437	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3438	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3439	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3440	Indx[orien.GetId()] = ix
3441	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3442	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3443	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3444	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3445	Qcheck.SetValue(RBObj['Orient'][1])
3446	topSizer.Add(Qcheck)
3447	return topSizer
3448
3449	def ResrbSizer(RBObj):
3450	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3451
3452	def OnTorsionRef(event):
3453	Obj = event.GetEventObject()
3454	item = Indx[Obj.GetId()]
3455	RBObj['Torsions'][item][1] = Obj.GetValue()
3456
3457	def OnTorsion(event):
3458	Obj = event.GetEventObject()
3459	item = Indx[Obj.GetId()]
3460	try:
3461	val = float(Obj.GetValue())
3462	RBObj['Torsions'][item][0] = val
3463	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3464	for i,id in enumerate(RBObj['Ids']):
3465	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3466	except ValueError:
3467	pass
3468	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3469	data['Drawing']['Atoms'] = []
3470	UpdateDrawAtoms(atomStyle)
3471	drawAtoms.ClearSelection()
3472	G2plt.PlotStructure(G2frame,data)
3473
3474	def OnDelResRB(event):
3475	Obj = event.GetEventObject()
3476	RBId = Indx[Obj.GetId()]
3477	RBData['Residue'][RBId]['useCount'] -= 1
3478	RBObjs = data['RBModels']['Residue']
3479	for rbObj in RBObjs:
3480	if RBId == rbObj['RBId']:
3481	data['RBModels']['Residue'].remove(rbObj)
3482	G2plt.PlotStructure(G2frame,data)
3483	wx.CallAfter(FillRigidBodyGrid,True)
3484
3485	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3486	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3487	topLine = wx.BoxSizer(wx.HORIZONTAL)
3488	topLine.Add(wx.StaticText(RigidBodies,-1,
3489	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3490	rbId = RBObj['RBId']
3491	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3492	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3493	Indx[delRB.GetId()] = rbId
3494	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3495	resrbSizer.Add(topLine)
3496	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3497	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3498	torSizer = wx.FlexGridSizer(1,6,5,5)
3499	for itors,tors in enumerate(RBObj['Torsions']):
3500	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3501	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3502	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3503	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3504	Indx[torsTxt.GetId()] = itors
3505	torSizer.Add(torsTxt)
3506	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3507	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3508	torCheck.SetValue(tors[1])
3509	Indx[torCheck.GetId()] = itors
3510	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3511	resrbSizer.Add(torSizer)
3512	tchoice = ['None','Uiso','T','TL','TLS']
3513	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3514	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3515	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3516	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3517	Indx[thermSel.GetId()] = RBObj
3518	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3519	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3520	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3521	resrbSizer.Add(thermSizer)
3522	if RBObj['ThermalMotion'][0] != 'None':
3523	resrbSizer.Add(ThermDataSizer(RBObj,'Residue'))
3524	return resrbSizer
3525
3526	def VecrbSizer(RBObj):
3527	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3528
3529	def OnDelVecRB(event):
3530	Obj = event.GetEventObject()
3531	RBId = Indx[Obj.GetId()]
3532	RBData['Vector'][RBId]['useCount'] -= 1
3533	RBObjs = data['RBModels']['Vector']
3534	for rbObj in RBObjs:
3535	if RBId == rbObj['RBId']:
3536	data['RBModels']['Vector'].remove(rbObj)
3537	G2plt.PlotStructure(G2frame,data)
3538	wx.CallAfter(FillRigidBodyGrid,True)
3539
3540	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3541	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3542	topLine = wx.BoxSizer(wx.HORIZONTAL)
3543	topLine.Add(wx.StaticText(RigidBodies,-1,
3544	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3545	rbId = RBObj['RBId']
3546	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3547	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3548	Indx[delRB.GetId()] = rbId
3549	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3550	vecrbSizer.Add(topLine)
3551	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3552	tchoice = ['None','Uiso','T','TL','TLS']
3553	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3554	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3555	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3556	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3557	Indx[thermSel.GetId()] = RBObj
3558	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3559	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3560	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3561	vecrbSizer.Add(thermSizer)
3562	if RBObj['ThermalMotion'][0] != 'None':
3563	vecrbSizer.Add(ThermDataSizer(RBObj,'Vector'))
3564	return vecrbSizer
3565
3566	# FillRigidBodyGrid executable code starts here
3567	if refresh:
3568	RigidBodies.DestroyChildren()
3569	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3570	general = data['General']
3571	cx = general['AtomPtrs'][0]
3572	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3573	RBData = G2frame.PatternTree.GetItemPyData(
3574	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3575	Indx = {}
3576	atomStyle = 'balls & sticks'
3577	if 'macro' in general['Type']:
3578	atomStyle = 'sticks'
3579	G2frame.dataFrame.SetStatusText('')
3580	mainSizer = wx.BoxSizer(wx.VERTICAL)
3581	if not data['RBModels']:
3582	mainSizer.Add((5,5),0)
3583	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3584	mainSizer.Add((5,5),0)
3585	if 'Residue' in data['RBModels']:
3586	mainSizer.Add((5,5),0)
3587	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3588	mainSizer.Add((5,5),0)
3589	for RBObj in data['RBModels']['Residue']:
3590	mainSizer.Add(ResrbSizer(RBObj))
3591	if 'Vector' in data['RBModels']:
3592	mainSizer.Add((5,5),0)
3593	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3594	mainSizer.Add((5,5),0)
3595	for RBObj in data['RBModels']['Vector']:
3596	mainSizer.Add(VecrbSizer(RBObj))
3597
3598	SetPhaseWindow(G2frame.dataFrame,RigidBodies,mainSizer)
3599
3600	def OnRBCopyParms(event):
3601	RBObjs = []
3602	for rbType in ['Vector','Residue']:
3603	RBObjs += data['RBModels'].get(rbType,[])
3604	if not len(RBObjs):
3605	print '** ERROR - no rigid bodies defined **'
3606	return
3607	if len(RBObjs) == 1:
3608	print '** INFO - only one rigid body defined; nothing to copy to **'
3609	return
3610	Source = []
3611	sourceRB = {}
3612	for RBObj in RBObjs:
3613	Source.append(RBObj['RBname'])
3614	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3615	if dlg.ShowModal() == wx.ID_OK:
3616	sel = dlg.GetSelection()
3617	name = Source[sel]
3618	for item in ['Orig','Orient','ThermalMotion']:
3619	sourceRB.update({item:RBObjs[sel][item],})
3620	dlg.Destroy()
3621	if not sourceRB:
3622	return
3623	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3624	if dlg.ShowModal() == wx.ID_OK:
3625	sel = dlg.GetSelections()
3626	for x in sel:
3627	RBObjs[x].update(copy.copy(sourceRB))
3628	G2plt.PlotStructure(G2frame,data)
3629	wx.CallAfter(FillRigidBodyGrid(True))
3630
3631	def OnRBAssign(event):
3632
3633	G2frame.dataFrame.SetStatusText('')
3634	RBData = G2frame.PatternTree.GetItemPyData(
3635	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3636	rbNames = {}
3637	for rbVec in RBData['Vector']:
3638	if rbVec != 'AtInfo':
3639	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3640	for rbRes in RBData['Residue']:
3641	if rbRes != 'AtInfo':
3642	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3643	if not rbNames:
3644	print '** ERROR - no rigid bodies defined **'
3645	return
3646	general = data['General']
3647	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3648	cx,ct = general['AtomPtrs'][:2]
3649	atomData = data['Atoms']
3650	Indx = {}
3651	atInd = [-1,-1,-1]
3652	data['testRBObj'] = {}
3653
3654	def Draw():
3655
3656	def OnOk(event):
3657	rbType = data['testRBObj']['rbType']
3658	RBObjs = data['RBModels'].get(rbType,[])
3659	rbObj = data['testRBObj']['rbObj']
3660	rbId = rbObj['RBId']
3661	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3662	Ids = []
3663	dmax = 0.0
3664	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3665	for xyz in newXYZ:
3666	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3667	dmax = max(dmax,np.min(dist))
3668	id = np.argmin(dist)
3669	Ids.append(atomData[id][-1])
3670	atomData[id][cx:cx+3] = xyz
3671	if dmax > 1.0:
3672	print '** WARNING - some atoms not found or misidentified **'
3673	print '** check torsion angles & try again **'
3674	OkBtn.SetLabel('Not Ready')
3675	OkBtn.Enable(False)
3676	return
3677	rbObj['Ids'] = Ids
3678	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3679	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3680	RBObjs.append(rbObj)
3681	data['RBModels'][rbType] = RBObjs
3682	RBData[rbType][rbId]['useCount'] += 1
3683	del data['testRBObj']
3684	G2plt.PlotStructure(G2frame,data)
3685	FillRigidBodyGrid(True)
3686
3687	def OnCancel(event):
3688	del data['testRBObj']
3689	FillRigidBodyGrid(True)
3690
3691	def OnRBSel(event):
3692	selection = rbSel.GetValue()
3693	rbType,rbId = rbNames[selection]
3694	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3695	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3696	data['testRBObj']['rbType'] = rbType
3697	data['testRBObj']['rbData'] = RBData
3698	data['testRBObj']['Sizers'] = {}
3699	rbRef = RBData[rbType][rbId]['rbRef']
3700	data['testRBObj']['rbRef'] = rbRef
3701	refType = []
3702	refName = []
3703	for ref in rbRef[:3]:
3704	reftype = data['testRBObj']['rbAtTypes'][ref]
3705	refType.append(reftype)
3706	refName.append(reftype+' '+str(rbRef[0]))
3707	atNames,AtNames = fillAtNames(refType,atomData,ct)
3708	data['testRBObj']['atNames'] = atNames
3709	data['testRBObj']['AtNames'] = AtNames
3710	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3711	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3712	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3713	data['testRBObj']['torAtms'] = []
3714	for item in RBData[rbType][rbId].get('rbSeq',[]):
3715	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3716	data['testRBObj']['torAtms'].append([-1,-1,-1])
3717	Draw()
3718
3719	def fillAtNames(refType,atomData,ct):
3720	atNames = [{},{},{}]
3721	AtNames = {}
3722	for iatm,atom in enumerate(atomData):
3723	AtNames[atom[ct-1]] = iatm
3724	for i,reftype in enumerate(refType):
3725	if atom[ct] == reftype:
3726	atNames[i][atom[ct-1]] = iatm
3727	return atNames,AtNames
3728
3729	def OnAtOrigPick(event):
3730	Obj = event.GetEventObject()
3731	item = Indx[Obj.GetId()]
3732	atName = Obj.GetValue()
3733	rbType = data['testRBObj']['rbType']
3734	atInd[0] = atNames[item][atName]
3735	if 'Vector' in rbType:
3736	rbObj = data['testRBObj']['rbObj']
3737	rbId = rbObj['RBId']
3738	rbRef = data['testRBObj']['rbRef']
3739	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3740	nref = atNames[item][atName]
3741	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3742	Nxyz = np.array(atomData[nref][cx:cx+3])
3743	Orig = Nxyz-Oxyz
3744	data['testRBObj']['rbObj']['Orig'][0] = Orig
3745	else:
3746	Orig = atomData[atNames[item][atName]][cx:cx+3]
3747	data['testRBObj']['rbObj']['Orig'][0] = Orig
3748	for x,item in zip(Orig,Xsizers):
3749	item.SetLabel('%10.5f'%(x))
3750	G2plt.PlotStructure(G2frame,data)
3751
3752	def OnAtQPick(event):
3753	Obj = event.GetEventObject()
3754	item = Indx[Obj.GetId()]
3755	atName = Obj.GetValue()
3756	atInd[item] = atNames[item][atName]
3757	if any([x<0 for x in atInd]):
3758	return
3759	OkBtn.SetLabel('OK')
3760	OkBtn.Enable(True)
3761	rbType = data['testRBObj']['rbType']
3762	rbObj = data['testRBObj']['rbObj']
3763	rbId = rbObj['RBId']
3764	rbRef = data['testRBObj']['rbRef']
3765	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3766	rbOrig = rbXYZ[rbRef[0]]
3767	VAR = rbXYZ[rbRef[1]]-rbOrig
3768	VBR = rbXYZ[rbRef[2]]-rbOrig
3769	if rbType == 'Vector':
3770	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3771	else:
3772	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3773	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3774	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3775	VCC = np.cross(VAR,VAC)
3776	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3777	VAR = G2mth.prodQVQ(QuatA,VAR)
3778	VBR = G2mth.prodQVQ(QuatA,VBR)
3779	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3780	QuatC = G2mth.prodQQ(QuatB,QuatA)
3781	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3782	for x,item in zip(QuatC,Osizers):
3783	item.SetLabel('%10.4f'%(x))
3784	if rbType == 'Vector':
3785	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3786	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3787	Orig = Nxyz-Oxyz
3788	data['testRBObj']['rbObj']['Orig'][0] = Orig
3789	for x,item in zip(Orig,Xsizers):
3790	item.SetLabel('%10.5f'%(x))
3791	G2plt.PlotStructure(G2frame,data)
3792
3793	def OnTorAngle(event):
3794	OkBtn.SetLabel('OK')
3795	OkBtn.Enable(True)
3796	Obj = event.GetEventObject()
3797	[tor,torSlide] = Indx[Obj.GetId()]
3798	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3799	try:
3800	value = float(Obj.GetValue())
3801	except ValueError:
3802	value = Tors[0]
3803	Tors[0] = value
3804	Obj.SetValue('%8.3f'%(value))
3805	torSlide.SetValue(int(value*10))
3806	G2plt.PlotStructure(G2frame,data)
3807
3808	def OnTorSlide(event):
3809	OkBtn.SetLabel('OK')
3810	OkBtn.Enable(True)
3811	Obj = event.GetEventObject()
3812	tor,ang = Indx[Obj.GetId()]
3813	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3814	val = float(Obj.GetValue())/10.
3815	Tors[0] = val
3816	ang.SetValue('%8.3f'%(val))
3817	G2plt.PlotStructure(G2frame,data)
3818
3819	if len(data['testRBObj']):
3820	G2plt.PlotStructure(G2frame,data)
3821
3822	RigidBodies.DestroyChildren()
3823	mainSizer = wx.BoxSizer(wx.VERTICAL)
3824	mainSizer.Add((5,5),0)
3825	if data['testRBObj']:
3826	Xsizers = []
3827	Osizers = []
3828	rbObj = data['testRBObj']['rbObj']
3829	rbName = rbObj['RBname']
3830	rbId = rbObj['RBId']
3831	Orig = rbObj['Orig'][0]
3832	Orien = rbObj['Orient'][0]
3833	rbRef = data['testRBObj']['rbRef']
3834	Torsions = rbObj['Torsions']
3835	refName = []
3836	for ref in rbRef:
3837	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3838	atNames = data['testRBObj']['atNames']
3839	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3840	0,wx.ALIGN_CENTER_VERTICAL)
3841	mainSizer.Add((5,5),0)
3842	OriSizer = wx.FlexGridSizer(1,5,5,5)
3843	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3844	for ix,x in enumerate(Orig):
3845	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3846	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3847	Xsizers.append(origX)
3848	OriSizer.Add((5,0),)
3849	if len(atomData):
3850	choice = atNames[0].keys()
3851	choice.sort()
3852	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3853	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3854	for ix,x in enumerate(Orien):
3855	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3856	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3857	Osizers.append(orien)
3858	data['testRBObj']['Sizers']['Osizers'] = Osizers
3859	mainSizer.Add(OriSizer)
3860	mainSizer.Add((5,5),0)
3861	RefSizer = wx.FlexGridSizer(1,7,5,5)
3862	if len(atomData):
3863	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3864	for i in [0,1,2]:
3865	choice = ['',]+atNames[i].keys()
3866	choice.sort()
3867	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3868	atPick = wx.ComboBox(RigidBodies,-1,value='',
3869	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3870	if i:
3871	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3872	else:
3873	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3874	Indx[atPick.GetId()] = i
3875	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3876	mainSizer.Add(RefSizer)
3877	mainSizer.Add((5,5),0)
3878	if Torsions:
3879	AtNames = data['testRBObj']['AtNames']
3880	rbAtTypes = data['testRBObj']['rbAtTypes']
3881	rbSeq = RBData['Residue'][rbId]['rbSeq']
3882	TorSizer = wx.FlexGridSizer(1,4)
3883	TorSizer.AddGrowableCol(1,1)
3884	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3885	torName = ''
3886	for item in [seq[0],seq[1],seq[3][0]]:
3887	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3888	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3889	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3890	torSlide.SetRange(0,3600)
3891	torSlide.SetValue(int(torsion[0]*10.))
3892	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3893	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3894	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3895	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3896	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3897	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3898	Indx[torSlide.GetId()] = [t,ang]
3899	Indx[ang.GetId()] = [t,torSlide]
3900	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3901	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3902	else:
3903	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3904	else:
3905	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3906	mainSizer.Add((5,5),0)
3907	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3908	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3909	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3910	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3911	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3912	topSizer.Add((5,5),0)
3913	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3914	mainSizer.Add(topSizer)
3915
3916	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3917	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3918	OkBtn.Enable(False)
3919	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3920	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3921	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3922	btnSizer.Add((20,20),1)
3923	btnSizer.Add(OkBtn)
3924	btnSizer.Add(CancelBtn)
3925	btnSizer.Add((20,20),1)
3926	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3927	SetPhaseWindow(G2frame.dataFrame,RigidBodies,mainSizer)
3928	Draw()
3929
3930	def OnAutoFindResRB(event):
3931	RBData = G2frame.PatternTree.GetItemPyData(
3932	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3933	rbKeys = RBData['Residue'].keys()
3934	rbKeys.remove('AtInfo')
3935	if not len(rbKeys):
3936	print '** ERROR - no residue rigid bodies are defined **'
3937	return
3938	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3939	RBIds = dict(zip(RBNames,rbKeys))
3940	general = data['General']
3941	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3942	Atoms = data['Atoms']
3943	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3944	if 'macro' not in general['Type']:
3945	print '** ERROR - this phase is not a macromolecule **'
3946	return
3947	if not len(Atoms):
3948	print '** ERROR - this phase has no atoms **'
3949	return
3950	RBObjs = []
3951	cx,ct = general['AtomPtrs'][:2]
3952	iatm = 0
3953	wx.BeginBusyCursor()
3954	try:
3955	while iatm < len(Atoms):
3956	atom = Atoms[iatm]
3957	res = atom[1].strip()
3958	numChain = ' %s %s'%(atom[0],atom[2])
3959	if res not in RBIds or atom[ct-1] == 'OXT':
3960	iatm += 1
3961	continue #skip for OXT, water molecules, etc.
3962	rbRes = RBData['Residue'][RBIds[res]]
3963	rbRef = rbRes['rbRef']
3964	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3965	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3966	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3967	rbAtoms = []
3968	rbIds = []
3969	for iratm in range(len(rbRes['atNames'])):
3970	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3971	rbIds.append(Atoms[iatm][20])
3972	iatm += 1 #puts this at beginning of next residue?
3973	Orig = rbAtoms[rbRef[0]]
3974	rbObj['RBId'] = RBIds[res]
3975	rbObj['Ids'] = rbIds
3976	rbObj['Orig'] = [Orig,False]
3977	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3978	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3979	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3980	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3981	VCC = np.cross(VAR,VAC)
3982	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3983	VAR = G2mth.prodQVQ(QuatA,VAR)
3984	VBR = G2mth.prodQVQ(QuatA,VBR)
3985	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3986	QuatC = G2mth.prodQQ(QuatB,QuatA)
3987	rbObj['Orient'] = [QuatC,' ']
3988	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3989	SXYZ = []
3990	TXYZ = []
3991	rbObj['Torsions'] = []
3992	for i,xyz in enumerate(rbRes['rbXYZ']):
3993	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3994	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3995	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3996	VBR = SXYZ[Oatm]-SXYZ[Patm]
3997	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3998	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3999	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
4000	ang = 180.*D/np.pi
4001	rbObj['Torsions'].append([ang,False])
4002	for ride in Riders:
4003	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
4004	rbRes['useCount'] += 1
4005	RBObjs.append(rbObj)
4006	data['RBModels']['Residue'] = RBObjs
4007	for RBObj in RBObjs:
4008	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
4009	for i,id in enumerate(RBObj['Ids']):
4010	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
4011	finally:
4012	wx.EndBusyCursor()
4013	wx.CallAfter(FillRigidBodyGrid,True)
4014
4015	def OnRBRemoveAll(event):
4016	data['RBModels']['Residue'] = []
4017	data['RBModels']['Vector'] = []
4018	RBData = G2frame.PatternTree.GetItemPyData(
4019	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
4020	for RBType in ['Vector','Residue']:
4021	for rbId in RBData[RBType]:
4022	RBData[RBType][rbId]['useCount'] = 0
4023	FillRigidBodyGrid(True)
4024
4025	def OnGlobalResRBTherm(event):
4026	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
4027	RBObjs = data['RBModels']['Residue']
4028	names = ['None','Uiso','T','TL','TLS']
4029	cia = data['General']['AtomPtrs'][3]
4030	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue thermal motion model',names)
4031	if dlg.ShowModal() == wx.ID_OK:
4032	sel = dlg.GetSelection()
4033	parm = names[sel]
4034	Ttype = 'A'
4035	if parm == 'Uiso':
4036	Ttype = 'I'
4037	for rbObj in RBObjs:
4038	rbObj['ThermalMotion'][0] = parm
4039	if parm != 'None':
4040	for i,id in enumerate(rbObj['Ids']):
4041	data['Atoms'][AtLookUp[id]][cia] = Ttype
4042	dlg.Destroy()
4043	wx.CallAfter(FillRigidBodyGrid,True)
4044
4045	def OnGlobalResRBRef(event):
4046	RBObjs = data['RBModels']['Residue']
4047	names = ['Origin','Orient. angle','Full Orient.']
4048	nTor = 0
4049	for rbObj in RBObjs:
4050	nTor = max(nTor,len(rbObj['Torsions']))
4051	names += ['Torsion '+str(i) for i in range(nTor)]
4052	if np.any([rbObj['ThermalMotion'][0] == 'Uiso' for rbObj in RBObjs]):
4053	names += ['Uiso',]
4054	if np.any([rbObj['ThermalMotion'][0] == 'TLS' for rbObj in RBObjs]):
4055	names += ['Tii','Tij','Lii','Lij','Sij']
4056	elif np.any([rbObj['ThermalMotion'][0] == 'TL' for rbObj in RBObjs]):
4057	names += ['Tii','Tij','Lii','Lij']
4058	elif np.any([rbObj['ThermalMotion'][0] == 'T' for rbObj in RBObjs]):
4059	names += ['Tii','Tij']
4060
4061	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
4062	if dlg.ShowModal() == wx.ID_OK:
4063	sel = dlg.GetSelections()
4064	parms = []
4065	for x in sel:
4066	parms.append(names[x])
4067	wx.BeginBusyCursor()
4068	try:
4069	for rbObj in RBObjs:
4070	if 'Origin' in parms:
4071	rbObj['Orig'][1] = True
4072	else:
4073	rbObj['Orig'][1] = False
4074	if 'Full Orient.' in parms:
4075	rbObj['Orient'][1] = 'AV'
4076	elif 'Orient. angle' in parms:
4077	rbObj['Orient'][1] = 'A'
4078	else:
4079	rbObj['Orient'][1] = ' '
4080	for i in range(len(rbObj['Torsions'])):
4081	if 'Torsion '+str(i) in parms:
4082	rbObj['Torsions'][i][1] = True
4083	else:
4084	rbObj['Torsions'][i][1] = False
4085	if rbObj['ThermalMotion'][0] == 'Uiso':
4086	if 'Uiso' in parms:
4087	rbObj['ThermalMotion'][2][0] = True
4088	else:
4089	rbObj['ThermalMotion'][2][0] = False
4090	elif 'T' in rbObj['ThermalMotion'][0]:
4091	if 'Tii' in parms:
4092	rbObj['ThermalMotion'][2][0:2] = [True,True,True]
4093	else:
4094	rbObj['ThermalMotion'][2][0:2] = [False,False,False]
4095	if 'Tij' in parms:
4096	rbObj['ThermalMotion'][2][3:6] = [True,True,True]
4097	else:
4098	rbObj['ThermalMotion'][2][3:6] = [False,False,False]
4099	elif 'L' in rbObj['ThermalMotion'][0]:
4100	if 'Lii' in parms:
4101	rbObj['ThermalMotion'][2][6:9] = [True,True,True]
4102	else:
4103	rbObj['ThermalMotion'][2][6:9] = [False,False,False]
4104	if 'Lij' in parms:
4105	rbObj['ThermalMotion'][2][9:12] = [True,True,True]
4106	else:
4107	rbObj['ThermalMotion'][2][9:12] = [False,False,False]
4108	elif 'S' in rbObj['ThermalMotion'][0]:
4109	if 'Sij' in parms:
4110	rbObj['ThermalMotion'][2][12:20] = [True,True,True,True,True,True,True,True]
4111	else:
4112	rbObj['ThermalMotion'][2][12:20] = [False,False,False,False,False,False,False,False]
4113	finally:
4114	wx.EndBusyCursor()
4115	FillRigidBodyGrid()
4116
4117	################################################################################
4118	##### MC/SA routines
4119	################################################################################
4120
4121	def UpdateMCSA(Scroll=0):
4122	Indx = {}
4123
4124	def OnPosRef(event):
4125	Obj = event.GetEventObject()
4126	model,item,ix = Indx[Obj.GetId()]
4127	model[item][1][ix] = Obj.GetValue()
4128
4129	def OnPosVal(event):
4130	Obj = event.GetEventObject()
4131	model,item,ix = Indx[Obj.GetId()]
4132	try:
4133	model[item][0][ix] = float(Obj.GetValue())
4134	except ValueError:
4135	pass
4136	Obj.SetValue("%.4f"%(model[item][0][ix]))
4137	G2plt.PlotStructure(G2frame,data)
4138
4139	def OnPosRange(event):
4140	Obj = event.GetEventObject()
4141	model,item,ix = Indx[Obj.GetId()]
4142	Range = Obj.GetValue().split()
4143	try:
4144	rmin,rmax = [float(Range[i]) for i in range(2)]
4145	if rmin >= rmax:
4146	raise ValueError
4147	except (ValueError,IndexError):
4148	rmin,rmax = model[item][2][ix]
4149	model[item][2][ix] = [rmin,rmax]
4150	Obj.SetValue('%.3f %.3f'%(rmin,rmax))
4151
4152	def atomSizer(model):
4153
4154	atomsizer = wx.FlexGridSizer(1,7,5,5)
4155	atomsizer.Add(wx.StaticText(MCSA,-1,' Atom: '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4156	for ix,item in enumerate(['x','y','z']):
4157	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4158	posRef.SetValue(model['Pos'][1][ix])
4159	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4160	Indx[posRef.GetId()] = [model,'Pos',ix]
4161	atomsizer.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4162	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4163	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4164	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4165	Indx[posVal.GetId()] = [model,'Pos',ix]
4166	atomsizer.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4167	atomsizer.Add((5,5),0)
4168	for ix,item in enumerate(['x','y','z']):
4169	atomsizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4170	rmin,rmax = model['Pos'][2][ix]
4171	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4172	Indx[posRange.GetId()] = [model,'Pos',ix]
4173	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4174	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4175	atomsizer.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4176	return atomsizer
4177
4178	def rbSizer(model):
4179
4180	def OnOrVar(event):
4181	Obj = event.GetEventObject()
4182	model = Indx[Obj.GetId()]
4183	model['Ovar'] = Obj.GetValue()
4184
4185	def OnOriVal(event):
4186	Obj = event.GetEventObject()
4187	model,ix,ObjA,ObjV = Indx[Obj.GetId()]
4188	A = model['Ori'][0][0]
4189	V = model['Ori'][0][1:]
4190	if ix:
4191	Anew = A
4192	Vec = ObjV.GetValue().split()
4193	try:
4194	Vnew = [float(Vec[i]) for i in range(3)]
4195	except ValueError:
4196	Vnew = V
4197	else:
4198	Vnew = V
4199	try:
4200	Anew = float(ObjA.GetValue())
4201	if not Anew: #==0.0!
4202	Anew = 360.
4203	except ValueError:
4204	Anew = A
4205	Q = G2mth.AVdeg2Q(Anew,Vnew)
4206	A,V = G2mth.Q2AVdeg(Q)
4207	model['Ori'][0][0] = A
4208	model['Ori'][0][1:] = V
4209	if ix:
4210	ObjV.SetValue('%.3f %.3f %.3f'%(V[0],V[1],V[2]))
4211	else:
4212	ObjA.SetValue('%.5f'%(A))
4213	ObjV.SetValue('%.3f %.3f %.3f'%(V[0],V[1],V[2]))
4214	G2plt.PlotStructure(G2frame,data)
4215	# UpdateMCSA()
4216
4217	def OnMolCent(event):
4218	Obj = event.GetEventObject()
4219	model = Indx[Obj.GetId()]
4220	model['MolCent'][1] = Obj.GetValue()
4221	if model['MolCent'][1]:
4222	G2mth.SetMolCent(model,RBData)
4223	G2plt.PlotStructure(G2frame,data)
4224
4225	rbsizer = wx.BoxSizer(wx.VERTICAL)
4226	rbsizer1 = wx.FlexGridSizer(1,7,5,5)
4227	rbsizer1.Add(wx.StaticText(MCSA,-1,model['Type']+': '+model['name']+': '),0,wx.ALIGN_CENTER_VERTICAL)
4228	for ix,item in enumerate(['x','y','z']):
4229	posRef = wx.CheckBox(MCSA,-1,label=item+': ')
4230	posRef.SetValue(model['Pos'][1][ix])
4231	posRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4232	Indx[posRef.GetId()] = [model,'Pos',ix]
4233	rbsizer1.Add(posRef,0,wx.ALIGN_CENTER_VERTICAL)
4234	posVal = wx.TextCtrl(MCSA,-1,'%.4f'%(model['Pos'][0][ix]),style=wx.TE_PROCESS_ENTER)
4235	posVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4236	posVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4237	Indx[posVal.GetId()] = [model,'Pos',ix]
4238	rbsizer1.Add(posVal,0,wx.ALIGN_CENTER_VERTICAL)
4239	molcent = wx.CheckBox(MCSA,-1,label=' Use mol. center? ')
4240	molcent.SetValue(model['MolCent'][1])
4241	molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
4242	Indx[molcent.GetId()] = model
4243	rbsizer1.Add(molcent,0,wx.ALIGN_CENTER_VERTICAL)
4244	for ix,item in enumerate(['x','y','z']):
4245	rbsizer1.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4246	rmin,rmax = model['Pos'][2][ix]
4247	posRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4248	Indx[posRange.GetId()] = [model,'Pos',ix]
4249	posRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4250	posRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4251	rbsizer1.Add(posRange,0,wx.ALIGN_CENTER_VERTICAL)
4252
4253	rbsizer2 = wx.FlexGridSizer(1,6,5,5)
4254	Ori = model['Ori'][0]
4255	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4256	angVal = wx.TextCtrl(MCSA,-1,'%.5f'%(Ori[0]),style=wx.TE_PROCESS_ENTER)
4257	angVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4258	angVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4259	rbsizer2.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
4260	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4261	vecVal = wx.TextCtrl(MCSA,-1,'%.3f %.3f %.3f'%(Ori[1],Ori[2],Ori[3]),style=wx.TE_PROCESS_ENTER)
4262	vecVal.Bind(wx.EVT_TEXT_ENTER,OnOriVal)
4263	vecVal.Bind(wx.EVT_KILL_FOCUS,OnOriVal)
4264	Indx[angVal.GetId()] = [model,0,angVal,vecVal]
4265	Indx[vecVal.GetId()] = [model,1,angVal,vecVal]
4266	rbsizer2.Add(vecVal,0,wx.ALIGN_CENTER_VERTICAL)
4267	rbsizer2.Add(wx.StaticText(MCSA,-1,' Vary? '),0,wx.ALIGN_CENTER_VERTICAL)
4268	choice = [' ','A','AV']
4269	orvar = wx.ComboBox(MCSA,-1,value=model['Ovar'],choices=choice,
4270	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
4271	orvar.Bind(wx.EVT_COMBOBOX, OnOrVar)
4272	Indx[orvar.GetId()] = model
4273	rbsizer2.Add(orvar,0,wx.ALIGN_CENTER_VERTICAL)
4274	rbsizer2.Add(wx.StaticText(MCSA,-1,' Range: Oa: '),0,wx.ALIGN_CENTER_VERTICAL)
4275	Rge = model['Ori'][2]
4276	angRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(Rge[0][0],Rge[0][1]),style=wx.TE_PROCESS_ENTER)
4277	Indx[angRange.GetId()] = [model,'Ori',0]
4278	angRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4279	angRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4280	rbsizer2.Add(angRange,0,wx.ALIGN_CENTER_VERTICAL)
4281	rbsizer2.Add(wx.StaticText(MCSA,-1,'Oi,Oj,Ok: '),0,wx.ALIGN_CENTER_VERTICAL)
4282	for io,item in enumerate(['Oi','Oj','Ok']):
4283	rmin,rmax = Rge[io+1]
4284	vecRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f '%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4285	Indx[vecRange.GetId()] = [model,'Ori',io+1]
4286	vecRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4287	vecRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4288	rbsizer2.Add(vecRange,0,wx.ALIGN_CENTER_VERTICAL)
4289	rbsizer.Add(rbsizer1)
4290	rbsizer.Add(rbsizer2)
4291	if model['Type'] == 'Residue':
4292	atNames = RBData['Residue'][model['RBId']]['atNames']
4293	rbsizer.Add(wx.StaticText(MCSA,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
4294	rbsizer3 = wx.FlexGridSizer(1,8,5,5)
4295	for it,tor in enumerate(model['Tor'][0]):
4296	iBeg,iFin = RBData['Residue'][model['RBId']]['rbSeq'][it][:2]
4297	name = atNames[iBeg]+'-'+atNames[iFin]
4298	torRef = wx.CheckBox(MCSA,-1,label=' %s: '%(name))
4299	torRef.SetValue(model['Tor'][1][it])
4300	torRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
4301	Indx[torRef.GetId()] = [model,'Tor',it]
4302	rbsizer3.Add(torRef,0,wx.ALIGN_CENTER_VERTICAL)
4303	torVal = wx.TextCtrl(MCSA,-1,'%.4f'%(tor),style=wx.TE_PROCESS_ENTER)
4304	torVal.Bind(wx.EVT_TEXT_ENTER,OnPosVal)
4305	torVal.Bind(wx.EVT_KILL_FOCUS,OnPosVal)
4306	Indx[torVal.GetId()] = [model,'Tor',it]
4307	rbsizer3.Add(torVal,0,wx.ALIGN_CENTER_VERTICAL)
4308	rbsizer3.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4309	rmin,rmax = model['Tor'][2][it]
4310	torRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4311	Indx[torRange.GetId()] = [model,'Tor',it]
4312	torRange.Bind(wx.EVT_TEXT_ENTER,OnPosRange)
4313	torRange.Bind(wx.EVT_KILL_FOCUS,OnPosRange)
4314	rbsizer3.Add(torRange,0,wx.ALIGN_CENTER_VERTICAL)
4315	rbsizer.Add(rbsizer3)
4316
4317	return rbsizer
4318
4319	def MDSizer(POData):
4320
4321	def OnPORef(event):
4322	POData['Coef'][1] = poRef.GetValue()
4323
4324	def OnPOVal(event):
4325	try:
4326	mdVal = float(poVal.GetValue())
4327	if mdVal > 0:
4328	POData['Coef'][0] = mdVal
4329	except ValueError:
4330	pass
4331	poVal.SetValue("%.3f"%(POData['Coef'][0]))
4332
4333	def OnPORange(event):
4334	Range = poRange.GetValue().split()
4335	try:
4336	rmin,rmax = [float(Range[i]) for i in range(2)]
4337	if 0. < rmin < rmax:
4338	pass
4339	else:
4340	raise ValueError
4341	except (ValueError,IndexError):
4342	rmin,rmax = POData['Coef'][2]
4343	POData['Coef'][2] = [rmin,rmax]
4344	poRange.SetValue('%.3f %.3f'%(rmin,rmax))
4345
4346	def OnPOAxis(event):
4347	Saxis = poAxis.GetValue().split()
4348	try:
4349	hkl = [int(Saxis[i]) for i in range(3)]
4350	except (ValueError,IndexError):
4351	hkl = POData['axis']
4352	if not np.any(np.array(hkl)):
4353	hkl = POData['axis']
4354	POData['axis'] = hkl
4355	h,k,l = hkl
4356	poAxis.SetValue('%3d %3d %3d'%(h,k,l))
4357
4358	poSizer = wx.BoxSizer(wx.HORIZONTAL)
4359	poRef = wx.CheckBox(MCSA,-1,label=' March-Dollase ratio: ')
4360	poRef.SetValue(POData['Coef'][1])
4361	poRef.Bind(wx.EVT_CHECKBOX,OnPORef)
4362	poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL)
4363	poVal = wx.TextCtrl(MCSA,-1,'%.3f'%(POData['Coef'][0]),style=wx.TE_PROCESS_ENTER)
4364	poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal)
4365	poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal)
4366	poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL)
4367	poSizer.Add(wx.StaticText(MCSA,-1,' Range: '),0,wx.ALIGN_CENTER_VERTICAL)
4368	rmin,rmax = POData['Coef'][2]
4369	poRange = wx.TextCtrl(MCSA,-1,'%.3f %.3f'%(rmin,rmax),style=wx.TE_PROCESS_ENTER)
4370	poRange.Bind(wx.EVT_TEXT_ENTER,OnPORange)
4371	poRange.Bind(wx.EVT_KILL_FOCUS,OnPORange)
4372	poSizer.Add(poRange,0,wx.ALIGN_CENTER_VERTICAL)
4373	poSizer.Add(wx.StaticText(MCSA,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL)
4374	h,k,l = POData['axis']
4375	poAxis = wx.TextCtrl(MCSA,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER)
4376	poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis)
4377	poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis)
4378	poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL)
4379	return poSizer
4380
4381	def ResultsSizer(Results):
4382
4383	def OnCellChange(event):
4384	r,c = event.GetRow(),event.GetCol()
4385	if c == 0:
4386	for row in range(resultsGrid.GetNumberRows()):
4387	resultsTable.SetValue(row,c,False)
4388	Results[row][0] = False
4389	result = Results[r]
4390	Models = data['MCSA']['Models']
4391	SetSolution(result,Models)
4392	Results[r][0] = True
4393	resultsTable.SetValue(r,0,True)
4394	G2plt.PlotStructure(G2frame,data)
4395	wx.CallAfter(UpdateMCSA,MCSA.GetScrollPos(wx.VERTICAL))
4396	resultsGrid.ForceRefresh()
4397	elif c == 1:
4398	if Results[r][1]:
4399	Results[r][1] = False
4400	else:
4401	Results[r][1] = True
4402	resultsTable.SetValue(r,c,Results[r][1])
4403	resultsGrid.ForceRefresh()
4404
4405	resultsSizer = wx.BoxSizer(wx.VERTICAL)
4406	maxVary = 0
4407	resultVals = []
4408	for result in Results:
4409	maxVary = max(maxVary,len(result[-1]))
4410	resultVals.append(result[:-1])
4411	rowLabels = []
4412	for i in range(len(Results)): rowLabels.append(str(i))
4413	colLabels = ['Select','Keep','Residual','Tmin',]
4414	for item in result[-1]: colLabels.append(item) #from last result from for loop above
4415	Types = [wg.GRID_VALUE_BOOL,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,4',
4416	wg.GRID_VALUE_FLOAT+':10,4',]+maxVary*[wg.GRID_VALUE_FLOAT+':10,5',]
4417	resultsTable = G2gd.Table(resultVals,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4418	resultsGrid = G2gd.GSGrid(MCSA)
4419	resultsGrid.SetTable(resultsTable, True)
4420	resultsGrid.Bind(wg.EVT_GRID_CELL_LEFT_CLICK, OnCellChange)
4421	resultsGrid.AutoSizeColumns(True)
4422	for r in range(resultsGrid.GetNumberRows()):
4423	for c in range(resultsGrid.GetNumberCols()):
4424	if c in [0,1]:
4425	resultsGrid.SetReadOnly(r,c,isReadOnly=False)
4426	else:
4427	resultsGrid.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4428	resultsSizer.Add(resultsGrid)
4429	return resultsSizer
4430
4431	# UpdateMCSA executable code starts here
4432	MCSA.DestroyChildren()
4433	general = data['General']
4434	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
4435	RBData = G2frame.PatternTree.GetItemPyData(
4436	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
4437	Indx = {}
4438	atomStyle = 'balls & sticks'
4439	if 'macro' in general['Type']:
4440	atomStyle = 'sticks'
4441	G2frame.dataFrame.SetStatusText('')
4442	mainSizer = wx.BoxSizer(wx.VERTICAL)
4443	if not data['MCSA']['Models']:
4444	mainSizer.Add((5,5),0)
4445	mainSizer.Add(wx.StaticText(MCSA,-1,'No MC/SA models:'),0,wx.ALIGN_CENTER_VERTICAL)
4446	mainSizer.Add((5,5),0)
4447	else:
4448	mainSizer.Add((5,5),0)
4449	mainSizer.Add(wx.StaticText(MCSA,-1,'MC/SA models:'),0,wx.ALIGN_CENTER_VERTICAL)
4450	mainSizer.Add((5,5),0)
4451	for model in data['MCSA']['Models']:
4452	Xsize = 500
4453	if model['Type'] == 'MD':
4454	mainSizer.Add(MDSizer(model))
4455	elif model['Type'] == 'Atom':
4456	Asizer = atomSizer(model)
4457	mainSizer.Add(Asizer)
4458	Xsize = max(Asizer.GetMinSize()[0],Xsize)
4459	else:
4460	Rsizer = rbSizer(model)
4461	mainSizer.Add(Rsizer)
4462	Xsize = max(Rsizer.GetMinSize()[0],Xsize)
4463	G2gd.HorizontalLine(mainSizer,MCSA)
4464
4465	if not data['MCSA']['Results']:
4466	mainSizer.Add((5,5),0)
4467	mainSizer.Add(wx.StaticText(MCSA,-1,'No MC/SA results:'),0,wx.ALIGN_CENTER_VERTICAL)
4468	mainSizer.Add((5,5),0)
4469	else:
4470	mainSizer.Add((5,5),0)
4471	mainSizer.Add(wx.StaticText(MCSA,-1,'MC/SA results:'),0,wx.ALIGN_CENTER_VERTICAL)
4472	mainSizer.Add((5,5),0)
4473	Results = data['MCSA']['Results']
4474	mainSizer.Add(ResultsSizer(Results))
4475
4476	SetPhaseWindow(G2frame.dataFrame,MCSA,mainSizer)
4477	Size = MCSA.GetSize()
4478	Size[0] = Xsize+40
4479	G2frame.dataFrame.SetSize(Size)
4480	MCSA.Scroll(0,Scroll)
4481
4482	def SetSolution(result,Models):
4483	for key,val in zip(result[-1],result[4:-1]):
4484	vals = key.split(':')
4485	nObj,name = int(vals[0]),vals[1]
4486	if 'A' in name:
4487	ind = ['Ax','Ay','Az'].index(name)
4488	Models[nObj]['Pos'][0][ind] = val
4489	elif 'Q' in name:
4490	ind = ['Qa','Qi','Qj','Qk'].index(name)
4491	Models[nObj]['Ori'][0][ind] = val
4492	elif 'P' in name:
4493	ind = ['Px','Py','Pz'].index(name)
4494	Models[nObj]['Pos'][0][ind] = val
4495	elif 'T' in name:
4496	tnum = int(name.split('Tor')[1])
4497	Models[nObj]['Tor'][0][tnum] = val
4498	else: #March Dollase
4499	Models[0]['Coef'][0] = val
4500
4501	def OnRunMultiMCSA(event):
4502	RunMCSA('multi')
4503
4504	def OnRunSingleMCSA(event):
4505	RunMCSA('single')
4506
4507	def RunMCSA(process):
4508	generalData = data['General']
4509	mcsaControls = generalData['MCSA controls']
4510	reflName = mcsaControls['Data source']
4511	phaseName = generalData['Name']
4512	MCSAdata = data['MCSA']
4513	saveResult = []
4514	for result in MCSAdata['Results']:
4515	if result[1]: #keep?
4516	saveResult.append(result)
4517	MCSAdata['Results'] = saveResult
4518	covData = {}
4519	if 'PWDR' in reflName:
4520	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4521	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4522	try: #patch for old reflection data
4523	reflData = reflSets[phaseName]['RefList']
4524	except TypeError:
4525	reflData = reflSets[phaseName]
4526	reflType = 'PWDR'
4527	elif 'HKLF' in reflName:
4528	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4529	try:
4530	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]['RefList']
4531	except TypeError:
4532	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4533	reflType = 'HKLF'
4534	elif reflName == 'Pawley reflections':
4535	reflData = data['Pawley ref']
4536	covData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
4537	reflType = 'Pawley'
4538	else:
4539	print '**** ERROR - No data defined for MC/SA run'
4540	return
4541	print 'MC/SA run:'
4542	print 'Reflection type:',reflType,' Total No. reflections: ',len(reflData)
4543	RBdata = G2frame.PatternTree.GetItemPyData(
4544	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
4545	MCSAmodels = MCSAdata['Models']
4546	if not len(MCSAmodels):
4547	print '** ERROR - no models defined for MC/SA run**'
4548	return
4549	time1 = time.time()
4550	if process == 'single':
4551	pgbar = wx.ProgressDialog('MC/SA','Residual Rcf =',101.0,
4552	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
4553	screenSize = wx.ClientDisplayRect()
4554	Size = pgbar.GetSize()
4555	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
4556	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
4557	pgbar.SetSize(Size)
4558	else:
4559	pgbar = None
4560	try:
4561	tsf = 0.
4562	nCyc = mcsaControls['Cycles']
4563	if process == 'single':
4564	for i in range(nCyc):
4565	Result,tsum = G2mth.mcsaSearch(data,RBdata,reflType,reflData,covData,pgbar)
4566	MCSAdata['Results'].append(Result)
4567	print ' MC/SA run completed: %d residual: %.3f%% SFcalc time: %.2fs'%(i,100*Result[2],tsum)
4568	tsf += tsum
4569	print ' Structure factor time: %.2f'%(tsf)
4570	else:
4571	MCSAdata['Results'] = G2mth.MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData)
4572	print ' MC/SA run time: %.2f'%(time.time()-time1)
4573	finally:
4574	if process == 'single':
4575	pgbar.Destroy()
4576	MCSAdata['Results'] = G2mth.sortArray(MCSAdata['Results'],2,reverse=False)
4577	MCSAdata['Results'][0][0] = True
4578	SetSolution(MCSAdata['Results'][0],data['MCSA']['Models'])
4579	G2frame.dataDisplay.SetFocus()
4580	Page = G2frame.dataDisplay.FindPage('MC/SA')
4581	G2frame.dataDisplay.SetSelection(Page)
4582	G2plt.PlotStructure(G2frame,data)
4583	wx.CallAfter(UpdateMCSA)
4584
4585	def OnMCSAaddAtom(event):
4586	dlg = G2elemGUI.PickElement(G2frame)
4587	if dlg.ShowModal() == wx.ID_OK:
4588	El = dlg.Elem.strip()
4589	Info = G2elem.GetAtomInfo(El)
4590	dlg.Destroy()
4591
4592	atom = {'Type':'Atom','atType':El,'Pos':[[0.,0.,0.],
4593	[False,False,False],[[0.,1.],[0.,1.],[0.,1.]]],
4594	'name':El+'('+str(len(data['MCSA']['Models']))+')'}
4595	data['MCSA']['Models'].append(atom)
4596	data['MCSA']['AtInfo'][El] = [Info['Drad'],Info['Color']]
4597	G2plt.PlotStructure(G2frame,data)
4598	UpdateMCSA()
4599
4600	def OnMCSAaddRB(event):
4601	rbData = G2frame.PatternTree.GetItemPyData(
4602	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
4603	rbNames = {}
4604	for rbVec in rbData['Vector']:
4605	if rbVec != 'AtInfo':
4606	rbNames[rbData['Vector'][rbVec]['RBname']] = ['Vector',rbVec]
4607	for rbRes in rbData['Residue']:
4608	if rbRes != 'AtInfo':
4609	rbNames[rbData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
4610	if not rbNames:
4611	print '** ERROR - no rigid bodies defined **'
4612	return
4613	dlg = wx.SingleChoiceDialog(G2frame.dataFrame,'Select','Rigid body',rbNames.keys())
4614	if dlg.ShowModal() == wx.ID_OK:
4615	sel = dlg.GetSelection()
4616	rbname = rbNames.keys()[sel]
4617	rbType,rbId = rbNames[rbname]
4618	RB = rbData[rbType][rbId]
4619	body = {'name':RB['RBname']+'('+str(len(data['MCSA']['Models']))+')','RBId':rbId,'Type':rbType,
4620	'Pos':[[0.,0.,0.],[False,False,False],[[0.,1.],[0.,1.],[0.,1.]]],'Ovar':'','MolCent':[[0.,0.,0.],False],
4621	'Ori':[[180.,0.,0.,1.],[False,False,False,False],[[0.,360.],[-1.,1.],[-1.,1.],[-1.,1.]]]}
4622	if rbType == 'Residue':
4623	body['Tor'] = [[],[],[]]
4624	for i,tor in enumerate(RB['rbSeq']):
4625	body['Tor'][0].append(0.0)
4626	body['Tor'][1].append(False)
4627	body['Tor'][2].append([0.,360.])
4628	data['MCSA']['Models'].append(body)
4629	data['MCSA']['rbData'] = rbData
4630	data['MCSA']['AtInfo'].update(rbData[rbType]['AtInfo'])
4631	G2plt.PlotStructure(G2frame,data)
4632	UpdateMCSA()
4633
4634	def OnMCSAclear(event):
4635	data['MCSA'] = {'Models':[{'Type':'MD','Coef':[1.0,False,[.8,1.2],],'axis':[0,0,1]}],'Results':[],'AtInfo':{}}
4636	G2plt.PlotStructure(G2frame,data)
4637	UpdateMCSA()
4638
4639	def OnMCSAmove(event):
4640	general = data['General']
4641	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
4642	xyz,aTypes = G2mth.UpdateMCSAxyz(Bmat,data['MCSA'])
4643	for iat,atype in enumerate(aTypes):
4644	x,y,z = xyz[iat]
4645	AtomAdd(x,y,z,atype,Name=atype+'(%d)'%(iat+1))
4646	G2plt.PlotStructure(G2frame,data)
4647
4648	def OnClearResults(event):
4649	data['MCSA']['Results'] = []
4650	UpdateMCSA()
4651
4652	################################################################################
4653	##### Pawley routines
4654	################################################################################
4655
4656	def FillPawleyReflectionsGrid():
4657	def KeyEditPawleyGrid(event):
4658	colList = G2frame.PawleyRefl.GetSelectedCols()
4659	rowList = G2frame.PawleyRefl.GetSelectedRows()
4660	PawleyPeaks = data['Pawley ref']
4661	if event.GetKeyCode() == wx.WXK_RETURN:
4662	event.Skip(True)
4663	elif event.GetKeyCode() == wx.WXK_CONTROL:
4664	event.Skip(True)
4665	elif event.GetKeyCode() == wx.WXK_SHIFT:
4666	event.Skip(True)
4667	elif colList:
4668	G2frame.PawleyRefl.ClearSelection()
4669	key = event.GetKeyCode()
4670	for col in colList:
4671	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
4672	if key == 89: #'Y'
4673	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
4674	elif key == 78: #'N'
4675	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
4676	FillPawleyReflectionsGrid()
4677	elif rowList:
4678	if event.GetKeyCode() == wx.WXK_DELETE:
4679	rowList.reverse()
4680	for row in rowList:
4681	del(PawleyPeaks[row])
4682	FillPawleyReflectionsGrid()
4683
4684	# FillPawleyReflectionsGrid executable starts here
4685	G2frame.dataFrame.SetStatusText('To delete a few Pawley reflections: select rows & press Delete')
4686	if 'Pawley ref' in data:
4687	PawleyPeaks = data['Pawley ref']
4688	rowLabels = []
4689	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
4690	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
4691	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
4692	2*[wg.GRID_VALUE_FLOAT+':10,2',]
4693	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4694	G2frame.PawleyRefl.SetTable(PawleyTable, True)
4695	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
4696	for r in range(G2frame.PawleyRefl.GetNumberRows()):
4697	for c in range(G2frame.PawleyRefl.GetNumberCols()):
4698	if c in [5,6]:
4699	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
4700	else:
4701	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4702	G2frame.PawleyRefl.SetMargins(0,0)
4703	G2frame.PawleyRefl.AutoSizeColumns(False)
4704	G2frame.dataFrame.setSizePosLeft([450,300])
4705
4706	def OnPawleyLoad(event):
4707	generalData = data['General']
4708	dmin = generalData['Pawley dmin']
4709	cell = generalData['Cell'][1:7]
4710	A = G2lat.cell2A(cell)
4711	SGData = generalData['SGData']
4712	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
4713	PawleyPeaks = []
4714	wx.BeginBusyCursor()
4715	try:
4716	for h,k,l,d in HKLd:
4717	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
4718	if not ext:
4719	mul *= 2 #for powder multiplicity
4720	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
4721	finally:
4722	wx.EndBusyCursor()
4723	data['Pawley ref'] = PawleyPeaks
4724	FillPawleyReflectionsGrid()
4725
4726	def OnPawleyEstimate(event):
4727	try:
4728	Refs = data['Pawley ref']
4729	Histograms = data['Histograms']
4730	except KeyError:
4731	G2frame.ErrorDialog('Pawley estimate','No histograms defined for this phase')
4732	return
4733	HistoNames = Histograms.keys()
4734	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4735	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
4736	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
4737	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
4738	wave = G2mth.getWave(Inst)
4739	posCorr = Inst['Zero'][1]
4740	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
4741
4742	wx.BeginBusyCursor()
4743	try:
4744	for ref in Refs:
4745	pos = 2.0asind(wave/(2.0ref[4]))
4746	if 'Bragg' in Sample['Type']:
4747	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
4748	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
4749	else: #Debye-Scherrer - simple but maybe not right
4750	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
4751	indx = np.searchsorted(xdata[0],pos)
4752	try:
4753	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
4754	dx = xdata[0][indx+1]-xdata[0][indx]
4755	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
4756	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
4757	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
4758	ref[6] /= (Lorenzpolaref[3])
4759	except IndexError:
4760	pass
4761	finally:
4762	wx.EndBusyCursor()
4763	FillPawleyReflectionsGrid()
4764
4765	def OnPawleyUpdate(event):
4766	'''This is the place for any reflection modification trick
4767	Patterson squared, leBail extraction, etc.
4768	'''
4769	try:
4770	Refs = data['Pawley ref']
4771	Histograms = data['Histograms']
4772	except KeyError:
4773	G2frame.ErrorDialog('Pawley update','No histograms defined for this phase')
4774	return
4775	HistoNames = Histograms.keys()
4776	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4777	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4778	Inv = data['General']['SGData']['SGInv']
4779	mult = 0.5
4780	if Inv:
4781	mult = 0.3
4782	wx.BeginBusyCursor()
4783	try:
4784	for iref,ref in enumerate(Refs):
4785	try:
4786	if ref[6] < 0.:
4787	ref[6] *= -mult
4788	refData[iref][8] *= -mult
4789	refData[iref][9] *= -mult
4790	ref[5] = False
4791	ref[7] = 1.0
4792	except IndexError:
4793	print 'skipped',ref
4794	pass
4795	finally:
4796	wx.EndBusyCursor()
4797	wx.CallAfter(FillPawleyReflectionsGrid)
4798
4799	################################################################################
4800	##### Fourier routines
4801	################################################################################
4802
4803	def FillMapPeaksGrid():
4804
4805	def RowSelect(event):
4806	r,c = event.GetRow(),event.GetCol()
4807	if r < 0 and c < 0:
4808	if MapPeaks.IsSelection():
4809	MapPeaks.ClearSelection()
4810	else:
4811	for row in range(MapPeaks.GetNumberRows()):
4812	MapPeaks.SelectRow(row,True)
4813
4814	elif c < 0: #only row clicks
4815	if event.ControlDown():
4816	if r in MapPeaks.GetSelectedRows():
4817	MapPeaks.DeselectRow(r)
4818	else:
4819	MapPeaks.SelectRow(r,True)
4820	elif event.ShiftDown():
4821	indxs = MapPeaks.GetSelectedRows()
4822	MapPeaks.ClearSelection()
4823	ibeg = 0
4824	if indxs:
4825	ibeg = indxs[-1]
4826	for row in range(ibeg,r+1):
4827	MapPeaks.SelectRow(row,True)
4828	else:
4829	MapPeaks.ClearSelection()
4830	MapPeaks.SelectRow(r,True)
4831	elif r < 0: #a column pick
4832	mapPeaks = data['Map Peaks']
4833	c = event.GetCol()
4834	if colLabels[c] == 'mag':
4835	mapPeaks = G2mth.sortArray(mapPeaks,c,reverse=True)
4836	elif colLabels[c] in ['x','y','z','dzero']:
4837	mapPeaks = G2mth.sortArray(mapPeaks,c)
4838	else:
4839	return
4840	data['Map Peaks'] = mapPeaks
4841	wx.CallAfter(FillMapPeaksGrid)
4842	G2plt.PlotStructure(G2frame,data)
4843
4844	G2frame.dataFrame.setSizePosLeft([450,300])
4845	G2frame.dataFrame.SetStatusText('')
4846	if 'Map Peaks' in data:
4847	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4848	mapPeaks = data['Map Peaks']
4849	rowLabels = []
4850	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4851	colLabels = ['mag','x','y','z','dzero']
4852	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4853	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4854	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4855	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4856	for r in range(MapPeaks.GetNumberRows()):
4857	for c in range(MapPeaks.GetNumberCols()):
4858	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4859	MapPeaks.SetMargins(0,0)
4860	MapPeaks.AutoSizeColumns(False)
4861
4862	def OnPeaksMove(event):
4863	if 'Map Peaks' in data:
4864	mapPeaks = np.array(data['Map Peaks'])
4865	peakMax = np.max(mapPeaks.T[0])
4866	Ind = MapPeaks.GetSelectedRows()
4867	for ind in Ind:
4868	mag,x,y,z,d = mapPeaks[ind]
4869	AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
4870	G2plt.PlotStructure(G2frame,data)
4871
4872	def OnPeaksClear(event):
4873	data['Map Peaks'] = []
4874	FillMapPeaksGrid()
4875	G2plt.PlotStructure(G2frame,data)
4876
4877	def OnPeaksDelete(event):
4878	if 'Map Peaks' in data:
4879	mapPeaks = data['Map Peaks']
4880	Ind = MapPeaks.GetSelectedRows()
4881	Ind.sort()
4882	Ind.reverse()
4883	for ind in Ind:
4884	mapPeaks = np.delete(mapPeaks,ind,0)
4885	data['Map Peaks'] = mapPeaks
4886	FillMapPeaksGrid()
4887	G2plt.PlotStructure(G2frame,data)
4888
4889	def OnPeaksEquiv(event):
4890	if 'Map Peaks' in data:
4891	mapPeaks = data['Map Peaks']
4892	Ind = MapPeaks.GetSelectedRows()
4893	if Ind:
4894	wx.BeginBusyCursor()
4895	try:
4896	Ind = G2mth.PeaksEquiv(data,Ind)
4897	for r in range(MapPeaks.GetNumberRows()):
4898	if r in Ind:
4899	MapPeaks.SelectRow(r,addToSelected=True)
4900	else:
4901	MapPeaks.DeselectRow(r)
4902	finally:
4903	wx.EndBusyCursor()
4904	G2plt.PlotStructure(G2frame,data)
4905
4906	def OnShowBonds(event):
4907	generalData = data['General']
4908	if generalData['Map'].get('Show bonds',False):
4909	generalData['Map']['Show bonds'] = False
4910	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Show bonds')
4911	else:
4912	generalData['Map']['Show bonds'] = True
4913	G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Hide bonds')
4914	FillMapPeaksGrid()
4915	G2plt.PlotStructure(G2frame,data)
4916
4917	def OnPeaksUnique(event):
4918	if 'Map Peaks' in data:
4919	mapPeaks = data['Map Peaks']
4920	Ind = MapPeaks.GetSelectedRows()
4921	if Ind:
4922	wx.BeginBusyCursor()
4923	try:
4924	Ind = G2mth.PeaksUnique(data,Ind)
4925	for r in range(MapPeaks.GetNumberRows()):
4926	if r in Ind:
4927	MapPeaks.SelectRow(r,addToSelected=True)
4928	else:
4929	MapPeaks.DeselectRow(r)
4930	finally:
4931	wx.EndBusyCursor()
4932	G2plt.PlotStructure(G2frame,data)
4933
4934	def OnPeaksViewPoint(event):
4935	# set view point
4936	indx = MapPeaks.GetSelectedRows()
4937	if not indx:
4938	G2frame.ErrorDialog('Set viewpoint','No peaks selected')
4939	return
4940	mapPeaks = data['Map Peaks']
4941	drawingData = data['Drawing']
4942	drawingData['viewPoint'][0] = mapPeaks[indx[0]][1:4]
4943	G2plt.PlotStructure(G2frame,data)
4944
4945	def OnPeaksDistVP(event):
4946	# distance to view point
4947	indx = MapPeaks.GetSelectedRows()
4948	if not indx:
4949	G2frame.ErrorDialog('Peak distance','No peaks selected')
4950	return
4951	generalData = data['General']
4952	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4953	mapPeaks = data['Map Peaks']
4954	drawingData = data['Drawing']
4955	viewPt = np.array(drawingData['viewPoint'][0])
4956	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
4957	colLabels = [MapPeaks.GetColLabelValue(c) for c in range(MapPeaks.GetNumberCols())]
4958	cx = colLabels.index('x')
4959	cm = colLabels.index('mag')
4960	for i in indx:
4961	peak = mapPeaks[i]
4962	Dx = np.array(peak[cx:cx+3])-viewPt
4963	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
4964	print 'Peak: %5d mag= %8.2f distance = %.3f'%(i,peak[cm],dist)
4965
4966	def OnPeaksDA(event):
4967	#distance, angle
4968	indx = MapPeaks.GetSelectedRows()
4969	if len(indx) not in [2,3]:
4970	G2frame.ErrorDialog('Peak distance/angle','Wrong number of atoms for distance or angle calculation')
4971	return
4972	generalData = data['General']
4973	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
4974	mapPeaks = data['Map Peaks']
4975	xyz = []
4976	for i in indx:
4977	xyz.append(mapPeaks[i][1:4])
4978	if len(indx) == 2:
4979	print ' distance for atoms %s = %.3f'%(str(indx),G2mth.getRestDist(xyz,Amat))
4980	else:
4981	print ' angle for atoms %s = %.2f'%(str(indx),G2mth.getRestAngle(xyz,Amat))
4982
4983	def OnFourierMaps(event):
4984	generalData = data['General']
4985	mapData = generalData['Map']
4986	reflName = mapData['RefList']
4987	if not reflName:
4988	G2frame.ErrorDialog('Fourier map','No reflections defined for Fourier map')
4989	return
4990	phaseName = generalData['Name']
4991	if 'PWDR' in reflName:
4992	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
4993	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
4994	reflData = reflSets[phaseName]
4995	if isinstance(reflData,list): #patch for old reflection data
4996	RefData = {'RefList':[],'FF':[]}
4997	for ref in reflData:
4998	RefData['RefList'].append(ref[:11]+[ref[13],])
4999	RefData['FF'].append(ref[14])
5000	RefData['RefList'] = np.array(RefData['RefList'])
5001	reflData = RefData
5002	elif 'HKLF' in reflName:
5003	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
5004	reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
5005	if 'Omit' in mapData['MapType']:
5006	pgbar = wx.ProgressDialog('Omit map','Blocks done',65,
5007	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE)
5008	mapData.update(G2mth.OmitMap(data,reflData,pgbar))
5009	pgbar.Destroy()
5010	else:
5011	mapData.update(G2mth.FourierMap(data,reflData))
5012	mapData['Flip'] = False
5013	mapSig = np.std(mapData['rho'])
5014	if not data['Drawing']: #if new drawing - no drawing data!
5015	SetupDrawingData()
5016	data['Drawing']['contourLevel'] = 1.
5017	data['Drawing']['mapSize'] = 10.
5018	print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
5019	UpdateDrawAtoms()
5020	G2plt.PlotStructure(G2frame,data)
5021
5022	def OnFourClear(event):
5023	generalData = data['General']
5024	generalData['Map'] = mapDefault
5025	G2plt.PlotStructure(G2frame,data)
5026
5027	def printRho(SGLaue,rho,rhoMax):
5028	# map printing for testing purposes
5029	dim = len(rho.shape)
5030	if dim == 2:
5031	ix,jy = rho.shape
5032	for j in range(jy):
5033	line = ''
5034	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
5035	line += (jy-j)*' '
5036	for i in range(ix):
5037	r = int(100*rho[i,j]/rhoMax)
5038	line += '%4d'%(r)
5039	print line+'\n'
5040	else:
5041	ix,jy,kz = rho.shape
5042	for k in range(kz):
5043	print 'k = ',k
5044	for j in range(jy):
5045	line = ''
5046	if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
5047	line += (jy-j)*' '
5048	for i in range(ix):
5049	r = int(100*rho[i,j,k]/rhoMax)
5050	line += '%4d'%(r)
5051	print line+'\n'
5052	## keep this
5053
5054	def OnSearchMaps(event):
5055
5056	peaks = []
5057	mags = []
5058	print ' Begin fourier map search - can take some time'
5059	time0 = time.time()
5060	generalData = data['General']
5061	mapData = generalData['Map']
5062	if len(mapData['rho']):
5063	wx.BeginBusyCursor()
5064	try:
5065	peaks,mags,dzeros = G2mth.SearchMap(data)
5066	finally:
5067	wx.EndBusyCursor()
5068	if len(peaks):
5069	mapPeaks = np.concatenate((mags,peaks,dzeros),axis=1)
5070	data['Map Peaks'] = G2mth.sortArray(mapPeaks,0,reverse=True)
5071	print ' Map search finished, time = %.2fs'%(time.time()-time0)
5072	print ' No.peaks found:',len(peaks)
5073	Page = G2frame.dataDisplay.FindPage('Map peaks')
5074	G2frame.dataDisplay.SetSelection(Page)
5075	wx.CallAfter(FillMapPeaksGrid)
5076	UpdateDrawAtoms()
5077	else:
5078	print 'No map available'
5079
5080	def OnChargeFlip(event):
5081	generalData = data['General']
5082	mapData = generalData['Map']
5083	flipData = generalData['Flip']
5084	reflName = flipData['RefList']
5085	phaseName = generalData['Name']
5086	if 'PWDR' in reflName:
5087	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
5088	reflSets = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
5089	reflDict = reflSets[phaseName]
5090	if isinstance(reflDict,list): #patch for old reflection data
5091	RefData = {'RefList':[],'FF':[]}
5092	for ref in reflDict:
5093	RefData['RefList'].append(ref[:11]+[ref[13],])
5094	RefData['FF'].append(ref[14])
5095	RefData['RefList'] = np.array(RefData['RefList'])
5096	reflDict = RefData
5097	elif 'HKLF' in reflName:
5098	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
5099	reflDict = G2frame.PatternTree.GetItemPyData(PatternId)[1]
5100	else:
5101	print '**** ERROR - No data defined for charge flipping'
5102	return
5103	pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0,
5104	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
5105	screenSize = wx.ClientDisplayRect()
5106	Size = pgbar.GetSize()
5107	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
5108	pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
5109	pgbar.SetSize(Size)
5110	try:
5111	mapData.update(G2mth.ChargeFlip(data,reflDict,pgbar))
5112	finally:
5113	pgbar.Destroy()
5114	mapData['Flip'] = True
5115	mapSig = np.std(mapData['rho'])
5116	if not data['Drawing']: #if new drawing - no drawing data!
5117	SetupDrawingData()
5118	data['Drawing']['contourLevel'] = 1.
5119	data['Drawing']['mapSize'] = 10.
5120	print ' Charge flip map computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig)
5121	if mapData['Rcf'] < 99.:
5122	OnSearchMaps(event) #does a plot structure at end
5123	else:
5124	print 'Bad charge flip map - no peak search done'
5125
5126	def OnTextureRefine(event):
5127	print 'refine texture?'
5128	event.Skip()
5129
5130	def OnTextureClear(event):
5131	print 'clear texture?'
5132	event.Skip()
5133
5134	def FillSelectPageMenu(menuBar):
5135	'''Assign bindings to the menu buttons to switch between phase tabs;
5136	define a dictionary with the page index for each tab
5137	'''
5138	def OnSelectPage(event):
5139	'Called when an item is selected from the Select page menu'
5140	page = Pagedict.get(event.GetId())
5141	if page is not None: G2frame.dataDisplay.SetSelection(page)
5142	mid = menuBar.FindMenu('Select tab')
5143	Pagedict = {}
5144	for ipage,page in enumerate(Pages):
5145	menu = menuBar.GetMenu(mid)
5146	if menu.FindItem(page) < 0:
5147	Id = wx.NewId()
5148	menu.Append(id=Id,kind=wx.ITEM_NORMAL,text=page)
5149	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)
5150	Pagedict[Id] = ipage
5151
5152
5153	def OnPageChanged(event):
5154	'''This is called every time that a Notebook tab button is pressed
5155	on a Phase data item window
5156	'''
5157	for page in G2frame.dataDisplay.gridList: # clear out all grids, forcing edits in progress to complete
5158	page.ClearGrid()
5159	wx.Frame.Unbind(G2frame.dataFrame,wx.EVT_SIZE) # ignore size events during this routine
5160	page = event.GetSelection()
5161	ChangePage(page)
5162
5163	def ChangePage(page):
5164	text = G2frame.dataDisplay.GetPageText(page)
5165	# print 'Select',page,text
5166	if text == 'General':
5167	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.DataGeneral)
5168	FillSelectPageMenu(G2frame.dataFrame.DataGeneral)
5169	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC)
5170	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSearchMaps, id=G2gd.wxID_FOURSEARCH)
5171	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChargeFlip, id=G2gd.wxID_CHARGEFLIP)
5172	G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourClear, id=G2gd.wxID_FOURCLEAR)
5173	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunSingleMCSA, id=G2gd.wxID_SINGLEMCSA)
5174	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunMultiMCSA, id=G2gd.wxID_MULTIMCSA)
5175	UpdateGeneral()
5176	elif text == 'Data':
5177	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.DataMenu)
5178	FillSelectPageMenu(G2frame.dataFrame.DataMenu)
5179	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD)
5180	G2frame.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD)
5181	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE)
5182	G2ddG.UpdateDData(G2frame,DData,data)
5183	G2plt.PlotSizeStrainPO(G2frame,data,Start=True)
5184	elif text == 'Atoms':
5185	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.AtomsMenu)
5186	FillSelectPageMenu(G2frame.dataFrame.AtomsMenu)
5187	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD)
5188	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomViewAdd, id=G2gd.wxID_ATOMSVIEWADD)
5189	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT)
5190	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomViewInsert, id=G2gd.wxID_ATOMVIEWINSERT)
5191	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomMove, id=G2gd.wxID_ATOMMOVE)
5192	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE)
5193	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE)
5194	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
5195	G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
5196	G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS)
5197	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAngle, id=G2gd.wxID_ATOMSDISAGL)
5198	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAnglePrt, id=G2gd.wxID_ATOMSPDISAGL)
5199	G2frame.dataFrame.Bind(wx.EVT_MENU, OnIsoDistortCalc, id=G2gd.wxID_ISODISP)
5200	for id in G2frame.dataFrame.ReImportMenuId: #loop over submenu items
5201	G2frame.dataFrame.Bind(wx.EVT_MENU, OnReImport, id=id)
5202	FillAtomsGrid(Atoms)
5203	elif text == 'Draw Options':
5204	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.DataDrawOptions)
5205	FillSelectPageMenu(G2frame.dataFrame.DataDrawOptions)
5206	UpdateDrawOptions()
5207	wx.CallAfter(G2plt.PlotStructure,G2frame,data)
5208	elif text == 'Draw Atoms':
5209	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.DrawAtomsMenu)
5210	FillSelectPageMenu(G2frame.dataFrame.DrawAtomsMenu)
5211	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE)
5212	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL)
5213	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR)
5214	G2frame.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR)
5215	G2frame.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT)
5216	G2frame.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV)
5217	G2frame.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM)
5218	G2frame.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD)
5219	G2frame.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL)
5220	G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE)
5221	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDistVP, id=G2gd.wxID_DRAWDISTVP)
5222	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDAT, id=G2gd.wxID_DRAWDISAGLTOR)
5223	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawPlane, id=G2gd.wxID_DRAWPLANE)
5224	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRBOND)
5225	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRANGLE)
5226	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRPLANE)
5227	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRestraint, id=G2gd.wxID_DRAWRESTRCHIRAL)
5228	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDefineRB, id=G2gd.wxID_DRAWDEFINERB)
5229	UpdateDrawAtoms()
5230	wx.CallAfter(G2plt.PlotStructure,G2frame,data)
5231	elif text == 'RB Models':
5232	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodiesMenu)
5233	FillSelectPageMenu(G2frame.dataFrame.RigidBodiesMenu)
5234	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAutoFindResRB, id=G2gd.wxID_AUTOFINDRESRB)
5235	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRBAssign, id=G2gd.wxID_ASSIGNATMS2RB)
5236	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRBCopyParms, id=G2gd.wxID_COPYRBPARMS)
5237	G2frame.dataFrame.Bind(wx.EVT_MENU, OnGlobalResRBTherm, id=G2gd.wxID_GLOBALTHERM)
5238	G2frame.dataFrame.Bind(wx.EVT_MENU, OnGlobalResRBRef, id=G2gd.wxID_GLOBALRESREFINE)
5239	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRBRemoveAll, id=G2gd.wxID_RBREMOVEALL)
5240	FillRigidBodyGrid()
5241	elif text == 'Map peaks':
5242	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.MapPeaksMenu)
5243	FillSelectPageMenu(G2frame.dataFrame.MapPeaksMenu)
5244	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksMove, id=G2gd.wxID_PEAKSMOVE)
5245	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksViewPoint, id=G2gd.wxID_PEAKSVIEWPT)
5246	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDistVP, id=G2gd.wxID_PEAKSDISTVP)
5247	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDA, id=G2gd.wxID_PEAKSDA)
5248	G2frame.dataFrame.Bind(wx.EVT_MENU, OnShowBonds, id=G2gd.wxID_SHOWBONDS)
5249	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksEquiv, id=G2gd.wxID_FINDEQVPEAKS)
5250	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2gd.wxID_PEAKSUNIQUE)
5251	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2gd.wxID_PEAKSDELETE)
5252	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2gd.wxID_PEAKSCLEAR)
5253	FillMapPeaksGrid()
5254	wx.CallAfter(G2plt.PlotStructure,G2frame,data)
5255	elif text == 'MC/SA':
5256	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.MCSAMenu)
5257	FillSelectPageMenu(G2frame.dataFrame.MCSAMenu)
5258	G2frame.dataFrame.Bind(wx.EVT_MENU, OnMCSAaddAtom, id=G2gd.wxID_ADDMCSAATOM)
5259	G2frame.dataFrame.Bind(wx.EVT_MENU, OnMCSAaddRB, id=G2gd.wxID_ADDMCSARB)
5260	G2frame.dataFrame.Bind(wx.EVT_MENU, OnMCSAclear, id=G2gd.wxID_CLEARMCSARB)
5261	G2frame.dataFrame.Bind(wx.EVT_MENU, OnMCSAmove, id=G2gd.wxID_MOVEMCSA)
5262	G2frame.dataFrame.Bind(wx.EVT_MENU, OnClearResults, id=G2gd.wxID_MCSACLEARRESULTS)
5263	UpdateMCSA()
5264	wx.CallAfter(G2plt.PlotStructure,G2frame,data)
5265	elif text == 'Texture':
5266	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.TextureMenu)
5267	FillSelectPageMenu(G2frame.dataFrame.TextureMenu)
5268	G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureRefine, id=G2gd.wxID_REFINETEXTURE)
5269	G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureClear, id=G2gd.wxID_CLEARTEXTURE)
5270	UpdateTexture()
5271	G2plt.PlotTexture(G2frame,data,Start=True)
5272	elif text == 'Pawley reflections':
5273	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.PawleyMenu)
5274	FillSelectPageMenu(G2frame.dataFrame.PawleyMenu)
5275	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD)
5276	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyEstimate, id=G2gd.wxID_PAWLEYESTIMATE)
5277	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyUpdate, id=G2gd.wxID_PAWLEYUPDATE)
5278	FillPawleyReflectionsGrid()
5279	else:
5280	G2gd.SetDataMenuBar(G2frame)
5281
5282	# UpdatePhaseData execution continues here
5283	Pages = []
5284	wx.Frame.Unbind(G2frame.dataFrame,wx.EVT_SIZE) # ignore size events during this routine
5285	G2frame.dataDisplay.gridList = []
5286	General = wx.ScrolledWindow(G2frame.dataDisplay)
5287	G2frame.dataDisplay.AddPage(General,'General')
5288	Pages.append('General')
5289	DData = wx.ScrolledWindow(G2frame.dataDisplay)
5290	G2frame.dataDisplay.AddPage(DData,'Data')
5291	Pages.append('Data')
5292	Atoms = G2gd.GSGrid(G2frame.dataDisplay)
5293	G2frame.dataDisplay.gridList.append(Atoms)
5294	G2frame.dataDisplay.AddPage(Atoms,'Atoms')
5295	Pages.append('Atoms')
5296	drawOptions = wx.ScrolledWindow(G2frame.dataDisplay)
5297	G2frame.dataDisplay.AddPage(drawOptions,'Draw Options')
5298	Pages.append('Draw Options')
5299	drawAtoms = G2gd.GSGrid(G2frame.dataDisplay)
5300	G2frame.dataDisplay.gridList.append(drawAtoms)
5301	G2frame.dataDisplay.AddPage(drawAtoms,'Draw Atoms')
5302	Pages.append('Draw Atoms')
5303	RigidBodies = wx.ScrolledWindow(G2frame.dataDisplay)
5304	G2frame.dataDisplay.AddPage(RigidBodies,'RB Models')
5305	Pages.append('RB Models')
5306	MapPeaks = G2gd.GSGrid(G2frame.dataDisplay)
5307	G2frame.dataDisplay.gridList.append(MapPeaks)
5308	G2frame.dataDisplay.AddPage(MapPeaks,'Map peaks')
5309	Pages.append('Map peaks')
5310	MCSA = wx.ScrolledWindow(G2frame.dataDisplay)
5311	G2frame.dataDisplay.AddPage(MCSA,'MC/SA')
5312	Pages.append('MC/SA')
5313	Texture = wx.ScrolledWindow(G2frame.dataDisplay)
5314	G2frame.dataDisplay.AddPage(Texture,'Texture')
5315	Pages.append('Texture')
5316	G2frame.PawleyRefl = G2gd.GSGrid(G2frame.dataDisplay)
5317	G2frame.dataDisplay.gridList.append(G2frame.PawleyRefl)
5318	G2frame.dataDisplay.AddPage(G2frame.PawleyRefl,'Pawley reflections')
5319	Pages.append('Pawley reflections')
5320	G2frame.dataFrame.AtomCompute.ISOcalc.Enable('ISODISTORT' in data)
5321	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
5322	SetupGeneral()
5323	GeneralData = data['General']
5324	if oldPage is None:
5325	ChangePage(0)
5326	elif oldPage:
5327	G2frame.dataDisplay.SetSelection(oldPage)
5328	else:
5329	ChangePage(0)

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