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source: trunk/GSASIIphsGUI.py @ 916

Last change on this file since 916 was 916, checked in by toby, 10 years ago
switch General & Draw Options tabs to wx.ScrolledWindow?
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1	# -- coding: utf-8 --
2	#GSASII - phase data display routines
3	########### SVN repository information ###################
4	# $Date: 2013-05-17 04:29:00 +0000 (Fri, 17 May 2013) $
5	# $Author: toby $
6	# $Revision: 916 $
7	# $URL: trunk/GSASIIphsGUI.py $
8	# $Id: GSASIIphsGUI.py 916 2013-05-17 04:29:00Z toby $
9	########### SVN repository information ###################
10	'''
11	GSASIIphsGUI: Phase GUI
12	=========================
13	Module to create the GUI for display of phase information
14	in the data display window when a phase is selected.
15	(pages displayed in response to some phase tabs are done in other modules,
16	such as GSASIIddata.)
17
18	'''
19	import wx
20	import wx.grid as wg
21	import wx.lib.gridmovers as wgmove
22	import wx.wizard as wz
23	import matplotlib as mpl
24	import math
25	import copy
26	import time
27	import sys
28	import random as ran
29	import cPickle
30	import GSASIIpath
31	GSASIIpath.SetVersionNumber("$Revision: 916 $")
32	import GSASIIlattice as G2lat
33	import GSASIIspc as G2spc
34	import GSASIIElem as G2elem
35	import GSASIIElemGUI as G2elemGUI
36	import GSASIIddataGUI as G2ddG
37	import GSASIIplot as G2plt
38	import GSASIIgrid as G2gd
39	import GSASIIIO as G2IO
40	import GSASIIstruct as G2str
41	import GSASIImath as G2mth
42	import GSASIIpwd as G2pwd
43	import numpy as np
44	import numpy.linalg as nl
45	import numpy.ma as ma
46
47	VERY_LIGHT_GREY = wx.Colour(235,235,235)
48	WHITE = wx.Colour(255,255,255)
49	BLACK = wx.Colour(0,0,0)
50	mapDefault = {'MapType':'','RefList':'','Resolution':0.5,'Show bonds':True,
51	'rho':[],'rhoMax':0.,'mapSize':10.0,'cutOff':50.,'Flip':False}
52	# trig functions in degrees
53	sind = lambda x: np.sin(x*np.pi/180.)
54	tand = lambda x: np.tan(x*np.pi/180.)
55	cosd = lambda x: np.cos(x*np.pi/180.)
56	asind = lambda x: 180.*np.arcsin(x)/np.pi
57	acosd = lambda x: 180.*np.arccos(x)/np.pi
58
59
60	def UpdatePhaseData(G2frame,Item,data,oldPage):
61	'''Create the data display window contents when a phase is clicked on
62	in the man (data tree) window.
63	Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
64	which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
65	when a tree item is selected.
66
67	:param wx.frame G2frame: the main GSAS-II frame object
68
69	:param wx.TreeItemId Item: the tree item that was selected
70
71	:param dict data: all the information on the phase in a dictionary
72
73	:param int oldPage: This sets a tab to select when moving
74	from one phase to another, in which case the same tab is selected
75	to display first. This is set only when the previous data tree
76	selection is a phase, if not the value is None. The default action
77	is to bring up the General tab.
78
79	'''
80
81	#patch
82	if 'RBModels' not in data:
83	data['RBModels'] = {}
84	#end patch
85
86	global rbAtmDict
87	rbAtmDict = {}
88	if G2frame.dataDisplay:
89	G2frame.dataDisplay.Destroy()
90	PhaseName = G2frame.PatternTree.GetItemText(Item)
91	G2gd.SetDataMenuBar(G2frame)
92	G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName)
93	G2frame.dataFrame.CreateStatusBar()
94	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
95
96	def SetupGeneral():
97	generalData = data['General']
98	atomData = data['Atoms']
99	generalData['AtomTypes'] = []
100	generalData['Isotopes'] = {}
101	# various patches
102	if 'Isotope' not in generalData:
103	generalData['Isotope'] = {}
104	if 'Data plot type' not in generalData:
105	generalData['Data plot type'] = 'Mustrain'
106	if 'POhkl' not in generalData:
107	generalData['POhkl'] = [0,0,1]
108	if 'Map' not in generalData:
109	generalData['Map'] = mapDefault
110	if 'Flip' not in generalData:
111	generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
112	'k-factor':0.1,'k-Max':20.}
113	if 'doPawley' not in generalData:
114	generalData['doPawley'] = False
115	if 'Pawley dmin' not in generalData:
116	generalData['Pawley dmin'] = 1.0
117	if 'Pawley neg wt' not in generalData:
118	generalData['Pawley neg wt'] = 0.0
119	if 'MCSA controls' not in generalData:
120	generalData['MCSA controls'] = {'Data source':'','Annealing':[50.0,0.001,0.90,1000],
121	'dmin':2.0,'Algolrithm':'Normal','Jump coeff':[0.95,0.5]} #'Normal','Random jump','Tremayne jump'
122	# end of patches
123	generalData['NoAtoms'] = {}
124	generalData['BondRadii'] = []
125	generalData['AngleRadii'] = []
126	generalData['vdWRadii'] = []
127	generalData['AtomMass'] = []
128	generalData['Color'] = []
129	generalData['Mydir'] = G2frame.dirname
130	cx,ct,cs,cia = [3,1,7,9]
131	if generalData['Type'] =='macromolecular':
132	cx,ct,cs,cia = [6,4,10,12]
133	generalData['AtomPtrs'] = [cx,ct,cs,cia]
134	for atom in atomData:
135	atom[ct] = atom[ct].lower().capitalize() #force to standard form
136	if generalData['AtomTypes'].count(atom[ct]):
137	generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1])
138	elif atom[ct] != 'UNK':
139	Info = G2elem.GetAtomInfo(atom[ct])
140	generalData['AtomTypes'].append(atom[ct])
141	generalData['Z'] = Info['Z']
142	generalData['Isotopes'][atom[ct]] = Info['Isotopes']
143	generalData['BondRadii'].append(Info['Drad'])
144	generalData['AngleRadii'].append(Info['Arad'])
145	generalData['vdWRadii'].append(Info['Vdrad'])
146	if atom[ct] in generalData['Isotope']:
147	generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0])
148	else:
149	generalData['Isotope'][atom[ct]] = 'Nat. Abund.'
150	generalData['AtomMass'].append(Info['Mass'])
151	generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
152	generalData['Color'].append(Info['Color'])
153	F000X = 0.
154	F000N = 0.
155	for i,elem in enumerate(generalData['AtomTypes']):
156	F000X += generalData['NoAtoms'][elem]*generalData['Z']
157	isotope = generalData['Isotope'][elem]
158	F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope][1]
159	generalData['F000X'] = F000X
160	generalData['F000N'] = F000N
161
162
163	################################################################################
164	##### General phase routines
165	################################################################################
166
167	def UpdateGeneral():
168	'''Draw the controls for the General phase data subpage
169	'''
170
171	""" This is the default dictionary structure for phase data
172	(taken from GSASII.py)
173	'General':{
174	'Name':PhaseName
175	'Type':'nuclear'
176	'SGData':SGData
177	'Cell':[False,10.,10.,10.,90.,90.,90,1000.]
178	'AtomPtrs':[]
179	'Histogram list':['',]
180	'Pawley dmin':1.0,
181	'Pawley neg wt':0.0}
182	'Atoms':[]
183	'Drawing':{}
184	"""
185	# UpdateGeneral execution starts here
186	phaseTypes = ['nuclear','modulated','magnetic','macromolecular']
187	SetupGeneral()
188	generalData = data['General']
189	Map = generalData['Map']
190	Flip = generalData['Flip']
191	MCSA = generalData['MCSA controls']
192	PWDR = any(['PWDR' in item for item in data['Histograms'].keys()])
193	# UpdateGeneral execution continues below
194
195	def NameSizer():
196	def OnPhaseName(event):
197	oldName = generalData['Name']
198	generalData['Name'] = NameTxt.GetValue()
199	G2frame.G2plotNB.Rename(oldName,generalData['Name'])
200	G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name'])
201	G2frame.PatternTree.SetItemText(Item,generalData['Name'])
202	#Hmm, need to change phase name key in Reflection Lists for each histogram
203
204	def OnPhaseType(event):
205	if not generalData['AtomTypes']: #can change only if no atoms!
206	generalData['Type'] = TypeTxt.GetValue()
207	wx.CallAfter(UpdateGeneral)
208	else:
209	TypeTxt.SetValue(generalData['Type'])
210
211	def OnSpaceGroup(event):
212	SpcGp = SGTxt.GetValue()
213	SGErr,SGData = G2spc.SpcGroup(SpcGp)
214	# try a lookup on the user-supplied name
215	if SGErr:
216	SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
217	if SpGrpNorm:
218	E,SGData = G2spc.SpcGroup(SpGrpNorm)
219	if not E: SGErr = False
220	if SGErr:
221	text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous']
222	SGTxt.SetValue(generalData['SGData']['SpGrp'])
223	msg = 'Space Group Error'
224	Style = wx.ICON_EXCLAMATION
225	else:
226	text = G2spc.SGPrint(SGData)
227	generalData['SGData'] = SGData
228	msg = 'Space Group Information'
229	Style = wx.ICON_INFORMATION
230	Text = ''
231	for line in text:
232	Text += line+'\n'
233	wx.MessageBox(Text,caption=msg,style=Style)
234	# General.DestroyChildren() #needed to clear away bad cellSizer, etc.
235	wx.CallAfter(UpdateGeneral)
236
237	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
238	nameSizer.Add(wx.StaticText(General,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL)
239	NameTxt = wx.TextCtrl(General,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER)
240	NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName)
241	NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName)
242	nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL)
243	nameSizer.Add(wx.StaticText(General,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL)
244	TypeTxt = wx.ComboBox(General,-1,value=generalData['Type'],choices=phaseTypes,
245	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
246	TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType)
247	nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL)
248	nameSizer.Add(wx.StaticText(General,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL)
249	SGTxt = wx.TextCtrl(General,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER)
250	SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
251	nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL)
252	return nameSizer
253
254	def CellSizer():
255
256	cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
257	[['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
258	[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])],
259	[['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
260	[True,True,True,False],[0,1,2,0])],
261	[['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "],
262	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
263	[['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "],
264	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
265	[['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "],
266	["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])],
267	[['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "],
268	["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"],
269	[True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]]
270
271	def OnCellRef(event):
272	generalData['Cell'][0] = cellRef.GetValue()
273
274	def OnCellChange(event):
275	SGData = generalData['SGData']
276	laue = SGData['SGLaue']
277	if laue == '2/m':
278	laue += SGData['SGUniq']
279	cell = generalData['Cell']
280	Obj = event.GetEventObject()
281	ObjId = cellList.index(Obj.GetId())
282	try:
283	value = max(1.0,float(Obj.GetValue()))
284	except ValueError:
285	if ObjId < 3: #bad cell edge - reset
286	value = controls[6+ObjId]
287	else: #bad angle
288	value = 90.
289	if laue in ['m3','m3m']:
290	cell[1] = cell[2] = cell[3] = value
291	cell[4] = cell[5] = cell[6] = 90.0
292	Obj.SetValue("%.5f"%(cell[1]))
293	elif laue in ['3R','3mR']:
294	if ObjId == 0:
295	cell[1] = cell[2] = cell[3] = value
296	Obj.SetValue("%.5f"%(cell[1]))
297	else:
298	cell[4] = cell[5] = cell[6] = value
299	Obj.SetValue("%.5f"%(cell[4]))
300	elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']:
301	cell[4] = cell[5] = 90.
302	cell[6] = 120.
303	if laue in ['4/m','4/mmm']:
304	cell[6] = 90.
305	if ObjId == 0:
306	cell[1] = cell[2] = value
307	Obj.SetValue("%.5f"%(cell[1]))
308	else:
309	cell[3] = value
310	Obj.SetValue("%.5f"%(cell[3]))
311	elif laue in ['mmm']:
312	cell[ObjId+1] = value
313	cell[4] = cell[5] = cell[6] = 90.
314	Obj.SetValue("%.5f"%(cell[ObjId+1]))
315	elif laue in ['2/m'+'a']:
316	cell[5] = cell[6] = 90.
317	if ObjId != 3:
318	cell[ObjId+1] = value
319	Obj.SetValue("%.5f"%(cell[ObjId+1]))
320	else:
321	cell[4] = value
322	Obj.SetValue("%.3f"%(cell[4]))
323	elif laue in ['2/m'+'b']:
324	cell[4] = cell[6] = 90.
325	if ObjId != 3:
326	cell[ObjId+1] = value
327	Obj.SetValue("%.5f"%(cell[ObjId+1]))
328	else:
329	cell[5] = value
330	Obj.SetValue("%.3f"%(cell[5]))
331	elif laue in ['2/m'+'c']:
332	cell[5] = cell[6] = 90.
333	if ObjId != 3:
334	cell[ObjId+1] = value
335	Obj.SetValue("%.5f"%(cell[ObjId+1]))
336	else:
337	cell[6] = value
338	Obj.SetValue("%.3f"%(cell[6]))
339	else:
340	cell[ObjId+1] = value
341	if ObjId < 3:
342	Obj.SetValue("%.5f"%(cell[1+ObjId]))
343	else:
344	Obj.SetValue("%.3f"%(cell[1+ObjId]))
345	cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7]))
346	volVal.SetValue("%.3f"%(cell[7]))
347	density,mattCoeff = G2mth.getDensity(generalData)
348	if denSizer:
349	denSizer[1].SetValue('%.3f'%(density))
350	if denSizer[2]:
351	denSizer[2].SetValue('%.3f'%(mattCoeff))
352	generalData['Cell'] = cell
353
354	cell = generalData['Cell']
355	laue = generalData['SGData']['SGLaue']
356	if laue == '2/m':
357	laue += generalData['SGData']['SGUniq']
358	for cellGUI in cellGUIlist:
359	if laue in cellGUI[0]:
360	useGUI = cellGUI
361	cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5)
362	if PWDR:
363	cellRef = wx.CheckBox(General,-1,label='Refine unit cell:')
364	cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL)
365	cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef)
366	cellRef.SetValue(cell[0])
367	cellList = []
368	for txt,fmt,ifEdit,Id in useGUI[2]:
369	cellSizer.Add(wx.StaticText(General,label=txt),0,wx.ALIGN_CENTER_VERTICAL)
370	if ifEdit: #a,b,c,etc.
371	cellVal = wx.TextCtrl(General,value=(fmt%(cell[Id+1])),
372	style=wx.TE_PROCESS_ENTER)
373	cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange)
374	cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange)
375	cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL)
376	cellList.append(cellVal.GetId())
377	else: #volume
378	volVal = wx.TextCtrl(General,value=(fmt%(cell[7])),style=wx.TE_READONLY)
379	volVal.SetBackgroundColour(VERY_LIGHT_GREY)
380	cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL)
381	return cellSizer
382
383	def ElemSizer():
384
385	def OnIsotope(event):
386	Obj = event.GetEventObject()
387	item = Indx[Obj.GetId()]
388	isotope = Obj.GetValue()
389	generalData['Isotope'][item] = isotope
390	indx = generalData['AtomTypes'].index(item)
391	data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0]
392	density,mattCoeff = G2mth.getDensity(generalData)
393	denSizer[1].SetValue('%.3f'%(density))
394	if denSizer[2]:
395	denSizer[2].SetValue('%.3f'%(mattCoeff))
396
397	elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1)
398	elemSizer.Add(wx.StaticText(General,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL)
399	for elem in generalData['AtomTypes']:
400	typTxt = wx.TextCtrl(General,value=elem,style=wx.TE_READONLY)
401	typTxt.SetBackgroundColour(VERY_LIGHT_GREY)
402	elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL)
403	elemSizer.Add(wx.StaticText(General,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL)
404	for elem in generalData['AtomTypes']:
405	choices = generalData['Isotopes'][elem].keys()
406	isoSel = wx.ComboBox(General,-1,value=generalData['Isotope'][elem],choices=choices,
407	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
408	isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope)
409	Indx[isoSel.GetId()] = elem
410	elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND)
411	elemSizer.Add(wx.StaticText(General,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL)
412	for elem in generalData['AtomTypes']:
413	numbTxt = wx.TextCtrl(General,value='%.1f'%(generalData['NoAtoms'][elem]),
414	style=wx.TE_READONLY)
415	numbTxt.SetBackgroundColour(VERY_LIGHT_GREY)
416	elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL)
417	elemSizer.Add(wx.StaticText(General,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL)
418	for wt in generalData['AtomMass']:
419	wtTxt = wx.TextCtrl(General,value='%.3f'%(wt),style=wx.TE_READONLY)
420	wtTxt.SetBackgroundColour(VERY_LIGHT_GREY)
421	elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL)
422	elemSizer.Add(wx.StaticText(General,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL)
423	for rad in generalData['BondRadii']:
424	bondRadii = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
425	bondRadii.SetBackgroundColour(VERY_LIGHT_GREY)
426	elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL)
427	elemSizer.Add(wx.StaticText(General,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL)
428	for rad in generalData['AngleRadii']:
429	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
430	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
431	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
432	elemSizer.Add(wx.StaticText(General,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL)
433	for rad in generalData['vdWRadii']:
434	elemTxt = wx.TextCtrl(General,value='%.2f'%(rad),style=wx.TE_READONLY)
435	elemTxt.SetBackgroundColour(VERY_LIGHT_GREY)
436	elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL)
437	elemSizer.Add(wx.StaticText(General,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL)
438	for R,G,B in generalData['Color']:
439	colorTxt = wx.TextCtrl(General,value='',style=wx.TE_READONLY)
440	colorTxt.SetBackgroundColour(wx.Colour(R,G,B))
441	elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL)
442	return elemSizer
443
444	def DenSizer():
445
446	mass = G2mth.getMass(generalData)
447	density,mattCoeff = G2mth.getDensity(generalData)
448	denSizer = wx.BoxSizer(wx.HORIZONTAL)
449	denSizer.Add(wx.StaticText(General,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL)
450	denTxt = wx.TextCtrl(General,-1,'%.3f'%(density),style=wx.TE_READONLY)
451	denTxt.SetBackgroundColour(VERY_LIGHT_GREY)
452	denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL)
453	mattTxt = None
454	if generalData['Type'] == 'macromolecular' and mass > 0.0:
455	denSizer.Add(wx.StaticText(General,-1,' Matthews coeff.: '),
456	0,wx.ALIGN_CENTER_VERTICAL)
457	mattTxt = wx.TextCtrl(General,-1,'%.3f'%(mattCoeff),style=wx.TE_READONLY)
458	mattTxt.SetBackgroundColour(VERY_LIGHT_GREY)
459	denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL)
460	return denSizer,denTxt,mattTxt
461
462	def PawleySizer():
463
464	def OnPawleyRef(event):
465	generalData['doPawley'] = pawlRef.GetValue()
466
467	def OnPawleyVal(event):
468	try:
469	dmin = float(pawlVal.GetValue())
470	if 0.25 <= dmin <= 20.:
471	generalData['Pawley dmin'] = dmin
472	except ValueError:
473	pass
474	pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error
475
476	def OnPawleyNegWt(event):
477	try:
478	wt = float(pawlNegWt.GetValue())
479	if 0. <= wt <= 1.:
480	generalData['Pawley neg wt'] = wt
481	except ValueError:
482	pass
483	pawlNegWt.SetValue("%.2f"%(generalData['Pawley neg wt'])) #reset in case of error
484
485	pawleySizer = wx.BoxSizer(wx.HORIZONTAL)
486	pawleySizer.Add(wx.StaticText(General,label=' Pawley controls: '),0,wx.ALIGN_CENTER_VERTICAL)
487	pawlRef = wx.CheckBox(General,-1,label=' Do Pawley refinement?')
488	pawlRef.SetValue(generalData['doPawley'])
489	pawlRef.Bind(wx.EVT_CHECKBOX,OnPawleyRef)
490	pawleySizer.Add(pawlRef,0,wx.ALIGN_CENTER_VERTICAL)
491	pawleySizer.Add(wx.StaticText(General,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL)
492	pawlVal = wx.TextCtrl(General,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER)
493	pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal)
494	pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal)
495	pawleySizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL)
496	pawleySizer.Add(wx.StaticText(General,label=' Pawley neg. wt.: '),0,wx.ALIGN_CENTER_VERTICAL)
497	pawlNegWt = wx.TextCtrl(General,value='%.2f'%(generalData['Pawley neg wt']),style=wx.TE_PROCESS_ENTER)
498	pawlNegWt.Bind(wx.EVT_TEXT_ENTER,OnPawleyNegWt)
499	pawlNegWt.Bind(wx.EVT_KILL_FOCUS,OnPawleyNegWt)
500	pawleySizer.Add(pawlNegWt,0,wx.ALIGN_CENTER_VERTICAL)
501	return pawleySizer
502
503	def MapSizer():
504
505	def OnMapType(event):
506	Map['MapType'] = mapType.GetValue()
507
508	def OnRefList(event):
509	Map['RefList'] = refList.GetValue()
510
511	def OnResVal(event):
512	try:
513	res = float(mapRes.GetValue())
514	if 0.25 <= res <= 20.:
515	Map['Resolution'] = res
516	except ValueError:
517	pass
518	mapRes.SetValue("%.2f"%(Map['Resolution'])) #reset in case of error
519
520	def OnCutOff(event):
521	try:
522	res = float(cutOff.GetValue())
523	if 10.0 <= res <= 100.:
524	Map['cutOff'] = res
525	except ValueError:
526	pass
527	cutOff.SetValue("%.1f"%(Map['cutOff'])) #reset in case of error
528
529	#patch
530	if 'cutOff' not in Map:
531	Map['cutOff'] = 100.0
532	mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
533	refList = data['Histograms'].keys()
534	if not generalData['AtomTypes']:
535	mapTypes = ['Patterson',]
536	Map['MapType'] = 'Patterson'
537	mapSizer = wx.BoxSizer(wx.VERTICAL)
538	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
539	lineSizer.Add(wx.StaticText(General,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL)
540	mapType = wx.ComboBox(General,-1,value=Map['MapType'],choices=mapTypes,
541	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
542	mapType.Bind(wx.EVT_COMBOBOX,OnMapType)
543	lineSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL)
544	lineSizer.Add(wx.StaticText(General,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
545	refList = wx.ComboBox(General,-1,value=Map['RefList'],choices=refList,
546	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
547	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
548	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
549	mapSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
550	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
551	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
552	mapRes = wx.TextCtrl(General,value='%.2f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER)
553	mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
554	mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
555	line2Sizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL)
556	line2Sizer.Add(wx.StaticText(General,label=' Peak cutoff %: '),0,wx.ALIGN_CENTER_VERTICAL)
557	cutOff = wx.TextCtrl(General,value='%.1f'%(Map['cutOff']),style=wx.TE_PROCESS_ENTER)
558	cutOff.Bind(wx.EVT_TEXT_ENTER,OnCutOff)
559	cutOff.Bind(wx.EVT_KILL_FOCUS,OnCutOff)
560	line2Sizer.Add(cutOff,0,wx.ALIGN_CENTER_VERTICAL)
561	mapSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
562	return mapSizer
563
564	def FlipSizer():
565	if 'k-Max' not in Flip: Flip['k-Max'] = 20.
566
567	def OnRefList(event):
568	Flip['RefList'] = refList.GetValue()
569
570	def OnNormElem(event):
571	PE = G2elemGUI.PickElement(G2frame,ifNone=True)
572	if PE.ShowModal() == wx.ID_OK:
573	Flip['Norm element'] = PE.Elem.strip()
574	normElem.SetLabel(Flip['Norm element'])
575	PE.Destroy()
576
577	def OnResVal(event):
578	try:
579	res = float(flipRes.GetValue())
580	if 0.25 <= res <= 20.:
581	Flip['Resolution'] = res
582	except ValueError:
583	pass
584	flipRes.SetValue("%.2f"%(Flip['Resolution'])) #reset in case of error
585
586	def OnkFactor(event):
587	try:
588	res = float(kFactor.GetValue())
589	if 0.1 <= res <= 1.2:
590	Flip['k-factor'] = res
591	except ValueError:
592	pass
593	kFactor.SetValue("%.3f"%(Flip['k-factor'])) #reset in case of error
594
595	def OnkMax(event):
596	try:
597	res = float(kMax.GetValue())
598	if res >= 10.:
599	Flip['k-Max'] = res
600	except ValueError:
601	pass
602	kMax.SetValue("%.1f"%(Flip['k-Max'])) #reset in case of error
603
604	refList = data['Histograms'].keys()
605	flipSizer = wx.BoxSizer(wx.VERTICAL)
606	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
607	lineSizer.Add(wx.StaticText(General,label=' Charge flip controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
608	refList = wx.ComboBox(General,-1,value=Flip['RefList'],choices=refList,
609	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
610	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
611	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
612	lineSizer.Add(wx.StaticText(General,label=' Normalizing element: '),0,wx.ALIGN_CENTER_VERTICAL)
613	normElem = wx.Button(General,label=Flip['Norm element'],style=wx.TE_READONLY)
614	normElem.Bind(wx.EVT_BUTTON,OnNormElem)
615	lineSizer.Add(normElem,0,wx.ALIGN_CENTER_VERTICAL)
616	flipSizer.Add(lineSizer,0,wx.ALIGN_CENTER_VERTICAL)
617	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
618	line2Sizer.Add(wx.StaticText(General,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL)
619	flipRes = wx.TextCtrl(General,value='%.2f'%(Flip['Resolution']),style=wx.TE_PROCESS_ENTER)
620	flipRes.Bind(wx.EVT_TEXT_ENTER,OnResVal)
621	flipRes.Bind(wx.EVT_KILL_FOCUS,OnResVal)
622	line2Sizer.Add(flipRes,0,wx.ALIGN_CENTER_VERTICAL)
623	line2Sizer.Add(wx.StaticText(General,label=' k-Factor (0.1-1.2): '),0,wx.ALIGN_CENTER_VERTICAL)
624	kFactor = wx.TextCtrl(General,value='%.3f'%(Flip['k-factor']),style=wx.TE_PROCESS_ENTER)
625	kFactor.Bind(wx.EVT_TEXT_ENTER,OnkFactor)
626	kFactor.Bind(wx.EVT_KILL_FOCUS,OnkFactor)
627	line2Sizer.Add(kFactor,0,wx.ALIGN_CENTER_VERTICAL)
628	line2Sizer.Add(wx.StaticText(General,label=' k-Max (>=10.0): '),0,wx.ALIGN_CENTER_VERTICAL)
629	kMax = wx.TextCtrl(General,value='%.1f'%(Flip['k-Max']),style=wx.TE_PROCESS_ENTER)
630	kMax.Bind(wx.EVT_TEXT_ENTER,OnkMax)
631	kMax.Bind(wx.EVT_KILL_FOCUS,OnkMax)
632	line2Sizer.Add(kMax,0,wx.ALIGN_CENTER_VERTICAL)
633	flipSizer.Add(line2Sizer,0,wx.ALIGN_CENTER_VERTICAL)
634	return flipSizer
635
636	def MCSASizer():
637	Ind = {}
638
639	def OnRefList(event):
640	MCSA['Data source'] = refList.GetValue()
641
642	def OnDmin(event):
643	try:
644	val = float(dmin.GetValue())
645	if 1.0 <= val < 5.0:
646	MCSA['dmin'] = val
647	except ValueError:
648	pass
649	dmin.SetValue("%.3f"%(MCSA['dmin'])) #reset in case of error
650
651	def OnAlist(event):
652	MCSA['Algolrithm'] = Alist.GetValue()
653	if 'Tremayne' in MCSA['Algolrithm']:
654	wx.CallAfter(UpdateGeneral)
655
656	def OnAjump(event):
657	Obj = event.GetEventObject()
658	ind = Indx[Obj.GetId()]
659	try:
660	val = float(Obj.GetValue())
661	if .0 <= val <= 1.0:
662	MCSA['Jump coeff'][ind] = val
663	except ValueError:
664	pass
665	Obj.SetValue("%.3f"%(MCSA['Jump coeff'][ind])) #reset in case of error
666
667	def OnAnneal(event):
668	Obj = event.GetEventObject()
669	ind,fmt = Indx[Obj.GetId()]
670	if ind < 3:
671	try:
672	val = float(Obj.GetValue())
673	if .0 <= val:
674	MCSA['Annealing'][ind] = val
675	except ValueError:
676	pass
677	else:
678	try:
679	val = int(Obj.GetValue())
680	if 1 <= val:
681	MCSA['Annealing'][3] = val
682	except ValueError:
683	pass
684
685	Obj.SetValue(fmt%(MCSA['Annealing'][ind])) #reset in case of error
686
687	refList = []
688	if len(data['Pawley ref']):
689	refList = ['Pawley reflections']
690	for item in data['Histograms'].keys():
691	if 'HKLF' in item:
692	refList.append(item)
693	mcsaSizer = wx.BoxSizer(wx.VERTICAL)
694	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
695	lineSizer.Add(wx.StaticText(General,label=' Monte Carlo/Simulated Annealing controls: Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL)
696	refList = wx.ComboBox(General,-1,value=MCSA['Data source'],choices=refList,
697	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
698	refList.Bind(wx.EVT_COMBOBOX,OnRefList)
699	lineSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL)
700	lineSizer.Add(wx.StaticText(General,label=' d-min: '),0,wx.ALIGN_CENTER_VERTICAL)
701	dmin = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['dmin']),style=wx.TE_PROCESS_ENTER)
702	dmin.Bind(wx.EVT_TEXT_ENTER,OnDmin)
703	dmin.Bind(wx.EVT_KILL_FOCUS,OnDmin)
704	lineSizer.Add(dmin,0,wx.ALIGN_CENTER_VERTICAL)
705	mcsaSizer.Add(lineSizer)
706	mcsaSizer.Add((5,5),)
707	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
708	Achoice = ['Normal','Random jump','Tremayne jump']
709	line2Sizer.Add(wx.StaticText(General,label=' MC/SA algorithm: '),0,wx.ALIGN_CENTER_VERTICAL)
710	Alist = wx.ComboBox(General,-1,value=MCSA['Algolrithm'],choices=Achoice,
711	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
712	Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
713	line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
714	if 'Tremayne' in MCSA['Algolrithm']:
715	for i,name in enumerate([' A-jump: ',' B-jump: ']):
716	line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
717	Ajump = wx.TextCtrl(General,-1,value='%.3f'%(MCSA['Jump coeff'][i]),style=wx.TE_PROCESS_ENTER)
718	Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)
719	Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
720	Indx[Ajump.GetId()] = i
721	line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
722	mcsaSizer.Add(line2Sizer)
723	mcsaSizer.Add((5,5),)
724	line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
725	line3Sizer.Add(wx.StaticText(General,label=' Annealing schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
726	names = [' Start temp: ',' Final temp: ',' Slope: ',' No. trials: ']
727	fmts = ['%.1f','%.5f','%.2f','%d']
728	for i,[name,fmt] in enumerate(zip(names,fmts)):
729	line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
730	anneal = wx.TextCtrl(General,-1,value=fmt%(MCSA['Annealing'][i]),style=wx.TE_PROCESS_ENTER)
731	anneal.Bind(wx.EVT_TEXT_ENTER,OnAnneal)
732	anneal.Bind(wx.EVT_KILL_FOCUS,OnAnneal)
733	Indx[anneal.GetId()] = [i,fmt]
734	line3Sizer.Add(anneal,0,wx.ALIGN_CENTER_VERTICAL)
735	mcsaSizer.Add(line3Sizer)
736	return mcsaSizer
737
738	# UpdateGeneral execution continues here
739	if General.GetSizer():
740	General.GetSizer().Clear(True)
741	mainSizer = wx.BoxSizer(wx.VERTICAL)
742	mainSizer.Add((5,5),0)
743	mainSizer.Add(NameSizer(),0)
744	mainSizer.Add((5,5),0)
745	mainSizer.Add(CellSizer(),0)
746	mainSizer.Add((5,5),0)
747
748	Indx = {}
749	denSizer = None
750	if len(generalData['AtomTypes']):
751	denSizer = DenSizer()
752	mainSizer.Add(denSizer[0])
753	mainSizer.Add((5,5),0)
754	mainSizer.Add(ElemSizer())
755	G2gd.HorizontalLine(mainSizer,General)
756
757	mainSizer.Add(PawleySizer())
758	G2gd.HorizontalLine(mainSizer,General)
759
760	mainSizer.Add(MapSizer())
761	G2gd.HorizontalLine(mainSizer,General)
762
763	mainSizer.Add(FlipSizer())
764	G2gd.HorizontalLine(mainSizer,General)
765
766	mainSizer.Add(MCSASizer())
767
768	General.SetSizer(mainSizer)
769	General.SetScrollbars(1,1,1,1)
770
771	if G2frame.dataFrame.PhaseUserSize is None:
772	Size = mainSizer.GetMinSize()
773	Size[0] += 40
774	Size[1] = max(Size[1],290) + 35
775	General.SetSize(Size)
776	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
777	Size[1] = min(Size[1],500) # don't let initial size get larger than 500 points
778	G2frame.dataFrame.setSizePosLeft(Size)
779	else:
780	Size = G2frame.dataFrame.PhaseUserSize
781	General.SetSize(G2frame.dataFrame.GetClientSize())
782	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
783	General.SetVirtualSize(Size)
784	General.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
785	G2frame.dataFrame.Update()
786	G2frame.dataFrame.SetStatusText('')
787
788	################################################################################
789	##### Atom routines
790	################################################################################
791
792	def FillAtomsGrid(Atoms):
793	'''Display the contents of the Atoms tab
794	'''
795	def RefreshAtomGrid(event):
796
797	r,c = event.GetRow(),event.GetCol()
798	if r < 0 and c < 0:
799	for row in range(Atoms.GetNumberRows()):
800	Atoms.SelectRow(row,True)
801	if r < 0: #double click on col label! Change all atoms!
802	sel = -1
803	noSkip = True
804	if Atoms.GetColLabelValue(c) == 'refine':
805	Type = generalData['Type']
806	if Type in ['nuclear','macromolecular']:
807	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
808	elif Type in ['magnetic',]:
809	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
810	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
811	if dlg.ShowModal() == wx.ID_OK:
812	sel = dlg.GetSelections()
813	parms = ''
814	for x in sel:
815	parms += choice[x][0]
816	dlg.Destroy()
817	elif Atoms.GetColLabelValue(c) == 'I/A':
818	choice = ['Isotropic','Anisotropic']
819	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice)
820	if dlg.ShowModal() == wx.ID_OK:
821	sel = dlg.GetSelection()
822	parms = choice[sel][0]
823	dlg.Destroy()
824	elif Atoms.GetColLabelValue(c) == 'Type':
825	choice = generalData['AtomTypes']
826	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice)
827	if dlg.ShowModal() == wx.ID_OK:
828	sel = dlg.GetSelection()
829	parms = choice[sel]
830	noSkip = False
831	Atoms.ClearSelection()
832	for row in range(Atoms.GetNumberRows()):
833	if parms == atomData[row][c]:
834	Atoms.SelectRow(row,True)
835	dlg.Destroy()
836	SetupGeneral()
837	elif Atoms.GetColLabelValue(c) == 'residue':
838	choice = []
839	for r in range(Atoms.GetNumberRows()):
840	if str(atomData[r][c]) not in choice:
841	choice.append(str(atomData[r][c]))
842	choice.sort()
843	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice)
844	if dlg.ShowModal() == wx.ID_OK:
845	sel = dlg.GetSelection()
846	parms = choice[sel]
847	noSkip = False
848	Atoms.ClearSelection()
849	for row in range(Atoms.GetNumberRows()):
850	if parms == atomData[row][c]:
851	Atoms.SelectRow(row,True)
852	dlg.Destroy()
853	elif Atoms.GetColLabelValue(c) == 'res no':
854	choice = []
855	for r in range(Atoms.GetNumberRows()):
856	if str(atomData[r][c]) not in choice:
857	choice.append(str(atomData[r][c]))
858	dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice)
859	if dlg.ShowModal() == wx.ID_OK:
860	sel = dlg.GetSelection()
861	parms = choice[sel]
862	noSkip = False
863	Atoms.ClearSelection()
864	for row in range(Atoms.GetNumberRows()):
865	if int(parms) == atomData[row][c]:
866	Atoms.SelectRow(row,True)
867	dlg.Destroy()
868	elif Atoms.GetColLabelValue(c) == 'chain':
869	choice = []
870	for r in range(Atoms.GetNumberRows()):
871	if atomData[r][c] not in choice:
872	choice.append(atomData[r][c])
873	dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice)
874	if dlg.ShowModal() == wx.ID_OK:
875	sel = dlg.GetSelection()
876	parms = choice[sel]
877	noSkip = False
878	Atoms.ClearSelection()
879	for row in range(Atoms.GetNumberRows()):
880	if parms == atomData[row][c]:
881	Atoms.SelectRow(row,True)
882	dlg.Destroy()
883	elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value
884	pass #& then change all 'I' atoms
885	if sel >= 0 and noSkip:
886	ui = colLabels.index('U11')
887	us = colLabels.index('Uiso')
888	ss = colLabels.index('site sym')
889	for r in range(Atoms.GetNumberRows()):
890	ID = atomData[r][-1]
891	if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A':
892	if parms == 'A': #'I' --> 'A'
893	Uiso = float(Atoms.GetCellValue(r,us))
894	sytsym = atomData[r][ss]
895	CSI = G2spc.GetCSuinel(sytsym)
896	atomData[r][ui:ui+6] = Uiso*np.array(CSI[3])
897	atomData[r][us] = 0.0
898	Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True)
899	for i in range(6):
900	ci = ui+i
901	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
902	if CSI[2][i]:
903	Atoms.SetCellStyle(r,ci,WHITE,False)
904	else: #'A' --> 'I'
905	Uij = atomData[r][ui:ui+6]
906	Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0
907	atomData[r][us] = Uiso
908	Atoms.SetCellStyle(r,us,WHITE,False)
909	for i in range(6):
910	ci = ui+i
911	atomData[r][ci] = 0.0
912	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
913	if not Atoms.IsReadOnly(r,c):
914	if Atoms.GetColLabelValue(c) == 'refine':
915	rbExcl = rbAtmDict.get(atomData[r][-1],'')
916	if rbExcl:
917	for excl in rbExcl:
918	atomData[r][c] = parms.replace(excl,'')
919	else:
920	atomData[r][c] = parms
921	else:
922	atomData[r][c] = parms
923	if 'Atoms' in data['Drawing']:
924	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
925	wx.CallAfter(Paint)
926
927	def ChangeAtomCell(event):
928
929	def chkUij(Uij,CSI): #needs to do something!!!
930	return Uij
931
932	r,c = event.GetRow(),event.GetCol()
933	if r >= 0 and c >= 0:
934	ID = atomData[r][-1]
935	if Atoms.GetColLabelValue(c) in ['x','y','z']:
936	ci = colLabels.index('x')
937	XYZ = atomData[r][ci:ci+3]
938	if None in XYZ:
939	XYZ = [0,0,0]
940	SScol = colLabels.index('site sym')
941	Mulcol = colLabels.index('mult')
942	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
943	Sytsym,Mult = G2spc.SytSym(XYZ,SGData)
944	atomData[r][SScol] = Sytsym
945	atomData[r][Mulcol] = Mult
946	if atomData[r][colLabels.index('I/A')] == 'A':
947	ui = colLabels.index('U11')
948	CSI = G2spc.GetCSuinel(Sytsym)
949	atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym)
950	for i in range(6):
951	ci = i+ui
952	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
953	if CSI[2][i]:
954	Atoms.SetCellStyle(r,ci,WHITE,False)
955	SetupGeneral()
956	elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish!
957	if atomData[r][c] == 'I':
958	Uij = atomData[r][c+2:c+8]
959	atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0
960	Atoms.SetCellStyle(r,c+1,WHITE,False)
961	Atoms.SetCellTextColour(r,c+1,BLACK)
962	for i in range(6):
963	ci = i+colLabels.index('U11')
964	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
965	Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY)
966	atomData[r][ci] = 0.0
967	else:
968	value = atomData[r][c+1]
969	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
970	atomData[r][c+1] = 0.0
971	Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
972	Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
973	for i in range(6):
974	ci = i+colLabels.index('U11')
975	atomData[r][ci] = value*CSI[3][i]
976	Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True)
977	Atoms.SetCellTextColour(r,ci,BLACK)
978	if CSI[2][i]:
979	Atoms.SetCellStyle(r,ci,WHITE,False)
980	elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
981	value = atomData[r][c]
982	CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
983	iUij = CSI[0][c-colLabels.index('U11')]
984	for i in range(6):
985	if iUij == CSI[0][i]:
986	atomData[r][i+colLabels.index('U11')] = value*CSI[1][i]
987	elif Atoms.GetColLabelValue(c) == 'refine':
988	atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][-1],''),'')
989	if 'Atoms' in data['Drawing']:
990	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
991	wx.CallAfter(Paint)
992
993	def AtomTypeSelect(event):
994	r,c = event.GetRow(),event.GetCol()
995	if Atoms.GetColLabelValue(c) == 'Type':
996	PE = G2elemGUI.PickElement(G2frame)
997	if PE.ShowModal() == wx.ID_OK:
998	if PE.Elem != 'None':
999	atomData[r][c] = PE.Elem.strip()
1000	name = atomData[r][c]
1001	if len(name) in [2,4]:
1002	atomData[r][c-1] = name[:2]+'(%d)'%(r+1)
1003	else:
1004	atomData[r][c-1] = name[:1]+'(%d)'%(r+1)
1005	PE.Destroy()
1006	SetupGeneral()
1007	wx.CallAfter(Paint)
1008	value = Atoms.GetCellValue(r,c)
1009	atomData[r][c] = value
1010	ID = atomData[r][-1]
1011	if 'Atoms' in data['Drawing']:
1012	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1013	SetupGeneral()
1014	else:
1015	event.Skip()
1016
1017	def RowSelect(event):
1018	r,c = event.GetRow(),event.GetCol()
1019	if not event.AltDown():
1020	Atoms.frm = -1
1021	G2frame.dataFrame.SetStatusText('')
1022	if r < 0 and c < 0:
1023	if Atoms.IsSelection():
1024	Atoms.ClearSelection()
1025	elif c < 0: #only row clicks
1026	if event.ControlDown():
1027	if r in Atoms.GetSelectedRows():
1028	Atoms.DeselectRow(r)
1029	else:
1030	Atoms.SelectRow(r,True)
1031	elif event.ShiftDown():
1032	indxs = Atoms.GetSelectedRows()
1033	Atoms.ClearSelection()
1034	ibeg = 0
1035	if indxs:
1036	ibeg = indxs[-1]
1037	for row in range(ibeg,r+1):
1038	Atoms.SelectRow(row,True)
1039	elif event.AltDown():
1040	if atomData[r][-1] in rbAtmDict:
1041	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be moved **')
1042	Atoms.frm = -1
1043	Atoms.ClearSelection()
1044	else:
1045	if Atoms.frm < 0: #pick atom to be moved
1046	Atoms.frm = r
1047	Atoms.SelectRow(r,True)
1048	n = colLabels.index('Name')
1049	G2frame.dataFrame.SetStatusText('Atom '+atomData[r][n]+' is to be moved')
1050	else: #move it
1051	item = atomData.pop(Atoms.frm)
1052	atomData.insert(r,item)
1053	Atoms.frm = -1
1054	G2frame.dataFrame.SetStatusText('')
1055	wx.CallAfter(Paint)
1056	else:
1057	Atoms.ClearSelection()
1058	Atoms.SelectRow(r,True)
1059
1060	def ChangeSelection(event):
1061	r,c = event.GetRow(),event.GetCol()
1062	if r < 0 and c < 0:
1063	Atoms.ClearSelection()
1064	if c < 0:
1065	if r in Atoms.GetSelectedRows():
1066	Atoms.DeselectRow(r)
1067	else:
1068	Atoms.SelectRow(r,True)
1069	if r < 0:
1070	if c in Atoms.GetSelectedCols():
1071	Atoms.DeselectCol(c)
1072	else:
1073	Atoms.SelectCol(c,True)
1074
1075	def Paint():
1076
1077	table = []
1078	rowLabels = []
1079	for i,atom in enumerate(atomData):
1080	table.append(atom)
1081	rowLabels.append(str(i))
1082	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1083	Atoms.SetTable(atomTable, True)
1084	Atoms.frm = -1
1085	colType = colLabels.index('Type')
1086	colR = colLabels.index('refine')
1087	colSS = colLabels.index('site sym')
1088	colX = colLabels.index('x')
1089	colIA = colLabels.index('I/A')
1090	colU11 = colLabels.index('U11')
1091	colUiso = colLabels.index('Uiso')
1092	attr = wx.grid.GridCellAttr()
1093	attr.IncRef() #fix from Jim Hester
1094	attr.SetEditor(G2gd.GridFractionEditor(Atoms))
1095	for c in range(colX,colX+3):
1096	Atoms.SetColAttr(c, attr)
1097	for i in range(colU11-1,colU11+6):
1098	Atoms.SetColSize(i,50)
1099	for row in range(Atoms.GetNumberRows()):
1100	atId = atomData[row][-1]
1101	rbExcl = rbAtmDict.get(atId,'')
1102	Atoms.SetReadOnly(row,colSS,True) #site sym
1103	Atoms.SetReadOnly(row,colSS+1,True) #Mult
1104	if Atoms.GetCellValue(row,colIA) == 'A':
1105	CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')])
1106	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1107	Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY)
1108	for i in range(6):
1109	ci = colU11+i
1110	Atoms.SetCellTextColour(row,ci,BLACK)
1111	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1112	if CSI[2][i] and 'U' not in rbExcl:
1113	Atoms.SetCellStyle(row,ci,WHITE,False)
1114	else:
1115	Atoms.SetCellStyle(row,colUiso,WHITE,False)
1116	Atoms.SetCellTextColour(row,colUiso,BLACK)
1117	if 'U' in rbExcl:
1118	Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
1119	for i in range(6):
1120	ci = colU11+i
1121	Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
1122	Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
1123	if 'X' in rbExcl:
1124	for c in range(0,colX+3):
1125	if c != colR:
1126	Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
1127	Atoms.AutoSizeColumns(False)
1128
1129	# FillAtomsGrid executable code starts here
1130	generalData = data['General']
1131	atomData = data['Atoms']
1132	DData = data['Drawing']
1133	resRBData = data['RBModels'].get('Residue',[])
1134	vecRBData = data['RBModels'].get('Vector',[])
1135	rbAtmDict = {}
1136	for rbObj in resRBData+vecRBData:
1137	exclList = ['X' for i in range(len(rbObj['Ids']))]
1138	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
1139	if rbObj['ThermalMotion'][0] != 'None':
1140	for id in rbObj['Ids']:
1141	rbAtmDict[id] += 'U'
1142	# exclList will be 'x' or 'xu' if TLS used in RB
1143	Items = [G2gd.wxID_ATOMSEDITINSERT,G2gd.wxID_ATOMSEDITDELETE,G2gd.wxID_ATOMSREFINE,
1144	G2gd.wxID_ATOMSMODIFY,G2gd.wxID_ATOMSTRANSFORM,G2gd.wxID_ATOMVIEWINSERT,G2gd.wxID_ATOMMOVE]
1145	if atomData:
1146	for item in Items:
1147	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1148	else:
1149	for item in Items:
1150	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1151	Items = [G2gd.wxID_ATOMVIEWINSERT, G2gd.wxID_ATOMSVIEWADD,G2gd.wxID_ATOMMOVE]
1152	if 'showABC' in data['Drawing']:
1153	for item in Items:
1154	G2frame.dataFrame.AtomsMenu.Enable(item,True)
1155	else:
1156	for item in Items:
1157	G2frame.dataFrame.AtomsMenu.Enable(item,False)
1158
1159	AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
1160	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
1161	3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac
1162	wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",]
1163	Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',]
1164	colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23']
1165	if generalData['Type'] == 'magnetic':
1166	colLabels += ['Mx','My','Mz']
1167	Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU,"
1168	Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',]
1169	elif generalData['Type'] == 'macromolecular':
1170	colLabels = ['res no','residue','chain'] + colLabels
1171	Types = [wg.GRID_VALUE_STRING,
1172	wg.GRID_VALUE_CHOICE+AAchoice,
1173	wg.GRID_VALUE_STRING] + Types
1174	elif generalData['Type'] == 'modulated':
1175	Types += []
1176	colLabels += []
1177	SGData = data['General']['SGData']
1178	G2frame.dataFrame.SetStatusText('')
1179	if SGData['SGPolax']:
1180	G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax'])
1181	Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell)
1182	Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect)
1183	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1184	Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1185	Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection)
1186	Atoms.SetMargins(0,0)
1187	if G2frame.dataFrame.PhaseUserSize is None:
1188	G2frame.dataFrame.setSizePosLeft([700,300])
1189	else:
1190	G2frame.dataFrame.Update()
1191	Paint()
1192
1193	def OnAtomAdd(event):
1194	AtomAdd(0,0,0)
1195	FillAtomsGrid(Atoms)
1196	event.StopPropagation()
1197
1198	def OnAtomViewAdd(event):
1199	try:
1200	drawData = data['Drawing']
1201	x,y,z = drawData['viewPoint'][0]
1202	AtomAdd(x,y,z)
1203	except:
1204	AtomAdd(0,0,0)
1205	FillAtomsGrid(Atoms)
1206	event.StopPropagation()
1207
1208	def AtomAdd(x,y,z,El='H',Name='UNK'):
1209	atomData = data['Atoms']
1210	generalData = data['General']
1211	Ncol = Atoms.GetNumberCols()
1212	atId = ran.randint(0,sys.maxint)
1213	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1214	Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
1215	if generalData['Type'] == 'macromolecular':
1216	atomData.append([0,Name,'',Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1217	elif generalData['Type'] == 'nuclear':
1218	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1219	elif generalData['Type'] == 'magnetic':
1220	atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
1221	SetupGeneral()
1222	if 'Atoms' in data['Drawing']:
1223	DrawAtomAdd(data['Drawing'],atomData[-1])
1224	G2plt.PlotStructure(G2frame,data)
1225
1226	def OnAtomInsert(event):
1227	AtomInsert(0,0,0)
1228	FillAtomsGrid(Atoms)
1229	event.StopPropagation()
1230
1231	def OnAtomViewInsert(event):
1232	if 'Drawing' in data:
1233	drawData = data['Drawing']
1234	x,y,z = drawData['viewPoint'][0]
1235	AtomAdd(x,y,z)
1236	FillAtomsGrid(Atoms)
1237	event.StopPropagation()
1238
1239	def OnRBAppend(event): #unfinished!
1240	rbData = G2frame.PatternTree.GetItemPyData(
1241	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1242	general = data['General']
1243	atomData = data['Atoms']
1244	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
1245	rbNames = {}
1246	for rbVec in rbData['Vector']:
1247	if rbVec != 'AtInfo':
1248	rbNames[rbData['Vector'][rbVec]['RBname']] = ['Vector',rbVec]
1249	for rbRes in rbData['Residue']:
1250	if rbRes != 'AtInfo':
1251	rbNames[rbData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
1252	if not rbNames:
1253	print '** ERROR - no rigid bodies defined **'
1254	return
1255
1256	def OnAtomMove(event):
1257	drawData = data['Drawing']
1258	atomData = data['Atoms']
1259	x,y,z = drawData['viewPoint'][0]
1260	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1261	cx = colLabels.index('x')
1262	indx = Atoms.GetSelectedRows()
1263	if len(indx) != 1:
1264	print '** ERROR - only one atom can be moved **'
1265	elif atomData[indx[0]][-1] in rbAtmDict:
1266	print '** ERROR - Atoms in rigid bodies can not be moved **'
1267	else:
1268	atomData[indx[0]][cx:cx+3] = [x,y,z]
1269	SetupGeneral()
1270	FillAtomsGrid(Atoms)
1271	ID = atomData[indx[0]][-1]
1272	DrawAtomsReplaceByID(data['Drawing'],atomData[indx[0]],ID)
1273	G2plt.PlotStructure(G2frame,data)
1274	event.StopPropagation()
1275
1276	def DrawAtomsReplaceByID(drawingData,atom,ID):
1277	IDs = [ID,]
1278	atomData = drawingData['Atoms']
1279	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
1280	for ind in indx:
1281	atomData[ind] = MakeDrawAtom(atom,atomData[ind])
1282
1283	def MakeDrawAtom(atom,oldatom=None):
1284	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1285	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1286	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1287	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1288	generalData = data['General']
1289	SGData = generalData['SGData']
1290	if generalData['Type'] == 'nuclear':
1291	if oldatom:
1292	opr = oldatom[5]
1293	if atom[9] == 'A':
1294	X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17])
1295	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0]
1296	else:
1297	X = G2spc.ApplyStringOps(opr,SGData,atom[3:6])
1298	atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+oldatom[17:]][0]
1299	else:
1300	atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+
1301	['',]+[[255,255,255],]+atom[9:]+[[],[]]][0]
1302	ct,cs = [1,8] #type & color
1303	elif generalData['Type'] == 'macromolecular':
1304	try:
1305	oneLetter = AA3letter.index(atom[1])
1306	except ValueError:
1307	oneLetter = -1
1308	atomInfo = [[atom[1].strip()+atom[0],]+
1309	[AA1letter[oneLetter]+atom[0],]+atom[2:5]+
1310	atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0]
1311	ct,cs = [4,11] #type & color
1312	elif generalData['Type'] == 'magnetic':
1313	if oldatom:
1314	atomInfo = [atom[:2]+oldatom[3:]][0]
1315	else:
1316	atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0]
1317	ct,cs = [1,8] #type & color
1318	# elif generalData['Type'] == 'modulated':
1319	# ????? for future
1320	atNum = generalData['AtomTypes'].index(atom[ct])
1321	atomInfo[cs] = list(generalData['Color'][atNum])
1322	return atomInfo
1323
1324	def AtomInsert(x,y,z):
1325	indx = Atoms.GetSelectedRows()
1326	if indx:
1327	indx = indx[0]
1328	atomData = data['Atoms']
1329	generalData = data['General']
1330	Ncol = Atoms.GetNumberCols()
1331	E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
1332	Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
1333	atId = ran.randint(0,sys.maxint)
1334	if generalData['Type'] == 'macromolecular':
1335	atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
1336	elif generalData['Type'] == 'nuclear':
1337	atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
1338	elif generalData['Type'] == 'magnetic':
1339	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])
1340	SetupGeneral()
1341
1342	def AtomDelete(event):
1343	indx = Atoms.GetSelectedRows()
1344	IDs = []
1345	if indx:
1346	atomData = data['Atoms']
1347	indx.reverse()
1348	for ind in indx:
1349	atom = atomData[ind]
1350	if atom[-1] in rbAtmDict:
1351	G2frame.dataFrame.SetStatusText('** ERROR - atom is in a rigid body and can not be deleted **')
1352	else:
1353	IDs.append(atom[-1])
1354	del atomData[ind]
1355	if 'Atoms' in data['Drawing']:
1356	DrawAtomsDeleteByIDs(IDs)
1357	wx.CallAfter(FillAtomsGrid,Atoms)
1358	G2plt.PlotStructure(G2frame,data)
1359	SetupGeneral()
1360	event.StopPropagation()
1361
1362	def AtomRefine(event):
1363	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1364	c = colLabels.index('refine')
1365	indx = Atoms.GetSelectedRows()
1366	if indx:
1367	atomData = data['Atoms']
1368	generalData = data['General']
1369	Type = generalData['Type']
1370	if Type in ['nuclear','macromolecular']:
1371	choice = ['F - site fraction','X - coordinates','U - thermal parameters']
1372	elif Type == 'magnetic':
1373	choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment']
1374	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice)
1375	if dlg.ShowModal() == wx.ID_OK:
1376	sel = dlg.GetSelections()
1377	parms = ''
1378	for x in sel:
1379	parms += choice[x][0]
1380	for r in indx:
1381	if not Atoms.IsReadOnly(r,c):
1382	atomData[r][c] = parms
1383	Atoms.ForceRefresh()
1384	dlg.Destroy()
1385
1386	def AtomModify(event):
1387	indx = Atoms.GetSelectedRows()
1388	if indx:
1389	atomData = data['Atoms']
1390	generalData = data['General']
1391	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1392	choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
1393	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
1394	parm = ''
1395	if dlg.ShowModal() == wx.ID_OK:
1396	sel = dlg.GetSelection()
1397	parm = choices[sel]
1398	cid = colLabels.index(parm)
1399	dlg.Destroy()
1400	if parm in ['Type']:
1401	dlg = G2elemGUI.PickElement(G2frame)
1402	if dlg.ShowModal() == wx.ID_OK:
1403	if dlg.Elem not in ['None']:
1404	El = dlg.Elem.strip()
1405	for r in indx:
1406	if not Atoms.IsReadOnly(r,cid):
1407	atomData[r][cid] = El
1408	if len(El) in [2,4]:
1409	atomData[r][cid-1] = El[:2]+'(%d)'%(r+1)
1410	else:
1411	atomData[r][cid-1] = El[:1]+'(%d)'%(r+1)
1412	SetupGeneral()
1413	if 'Atoms' in data['Drawing']:
1414	for r in indx:
1415	ID = atomData[r][-1]
1416	DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID)
1417	FillAtomsGrid(Atoms)
1418	dlg.Destroy()
1419	elif parm in ['Name',]:
1420	dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename',
1421	wx.YES_NO \| wx.ICON_QUESTION)
1422	try:
1423	result = dlg.ShowModal()
1424	if result == wx.ID_YES:
1425	for r in indx:
1426	if not Atoms.IsReadOnly(r,cid+1):
1427	El = atomData[r][cid+1]
1428	if len(El) in [2,4]:
1429	atomData[r][cid] = El[:2]+'(%d)'%(r+1)
1430	else:
1431	atomData[r][cid] = El[:1]+'(%d)'%(r+1)
1432	FillAtomsGrid(Atoms)
1433	finally:
1434	dlg.Destroy()
1435
1436	elif parm in ['I/A']:
1437	choices = ['Isotropic','Anisotropic']
1438	dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal parameter model',choices)
1439	if dlg.ShowModal() == wx.ID_OK:
1440	sel = dlg.GetSelection()
1441	parm = choices[sel][0]
1442	for r in indx:
1443	if not Atoms.IsReadOnly(r,cid):
1444	atomData[r][cid] = parm
1445	FillAtomsGrid(Atoms)
1446	dlg.Destroy()
1447	elif parm in ['frac','Uiso']:
1448	limits = [0.,1.]
1449	val = 1.0
1450	if parm in ['Uiso']:
1451	limits = [0.,0.25]
1452	val = 0.01
1453	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
1454	if dlg.ShowModal() == wx.ID_OK:
1455	parm = dlg.GetValue()
1456	for r in indx:
1457	if not Atoms.IsReadOnly(r,cid):
1458	atomData[r][cid] = parm
1459	SetupGeneral()
1460	FillAtomsGrid(Atoms)
1461	dlg.Destroy()
1462	elif parm in ['x','y','z']:
1463	limits = [-1.,1.]
1464	val = 0.
1465	dlg = G2gd.SingleFloatDialog(G2frame,'Atom shift','Enter shift for '+parm,val,limits)
1466	if dlg.ShowModal() == wx.ID_OK:
1467	parm = dlg.GetValue()
1468	for r in indx:
1469	if not Atoms.IsReadOnly(r,cid):
1470	atomData[r][cid] += parm
1471	SetupGeneral()
1472	FillAtomsGrid(Atoms)
1473	dlg.Destroy()
1474
1475	def AtomTransform(event):
1476	indx = Atoms.GetSelectedRows()
1477	if indx:
1478	generalData = data['General']
1479	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1480	cx = colLabels.index('x')
1481	cuia = colLabels.index('I/A')
1482	cuij = colLabels.index('U11')
1483	css = colLabels.index('site sym')
1484	atomData = data['Atoms']
1485	generalData = data['General']
1486	SGData = generalData['SGData']
1487	dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
1488	New = False
1489	try:
1490	if dlg.ShowModal() == wx.ID_OK:
1491	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
1492	Cell = np.array(Cell)
1493	cent = SGData['SGCen'][Cent]
1494	M,T = SGData['SGOps'][Opr]
1495	for ind in indx:
1496	XYZ = np.array(atomData[ind][cx:cx+3])
1497	XYZ = np.inner(M,XYZ)+T
1498	if Inv:
1499	XYZ = -XYZ
1500	XYZ = XYZ+cent+Cell
1501	if Force:
1502	XYZ = G2spc.MoveToUnitCell(XYZ)
1503	if New:
1504	atom = copy.copy(atomData[ind])
1505	else:
1506	atom = atomData[ind]
1507	atom[cx:cx+3] = XYZ
1508	atom[css:css+2] = G2spc.SytSym(XYZ,SGData)
1509	if atom[cuia] == 'A':
1510	Uij = atom[cuij:cuij+6]
1511	U = G2spc.Uij2U(Uij)
1512	U = np.inner(np.inner(M,U),M)
1513	Uij = G2spc.U2Uij(U)
1514	atom[cuij:cuij+6] = Uij
1515	if New:
1516	atomData.append(atom)
1517	finally:
1518	dlg.Destroy()
1519	Atoms.ClearSelection()
1520	if New:
1521	FillAtomsGrid(Atoms)
1522	else:
1523	Atoms.ForceRefresh()
1524
1525	def OnDistAngle(event):
1526	indx = Atoms.GetSelectedRows()
1527	Oxyz = []
1528	xyz = []
1529	DisAglData = {}
1530	DisAglCtls = {}
1531	if indx:
1532	generalData = data['General']
1533	DisAglData['OrigIndx'] = indx
1534	if 'DisAglCtls' in generalData:
1535	DisAglCtls = generalData['DisAglCtls']
1536	dlg = G2gd.DisAglDialog(G2frame,DisAglCtls,generalData)
1537	if dlg.ShowModal() == wx.ID_OK:
1538	DisAglCtls = dlg.GetData()
1539	dlg.Destroy()
1540	generalData['DisAglCtls'] = DisAglCtls
1541	atomData = data['Atoms']
1542	colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
1543	cx = colLabels.index('x')
1544	cn = colLabels.index('Name')
1545	for i,atom in enumerate(atomData):
1546	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1547	if i in indx:
1548	Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
1549	DisAglData['OrigAtoms'] = Oxyz
1550	DisAglData['TargAtoms'] = xyz
1551	generalData = data['General']
1552	DisAglData['SGData'] = generalData['SGData']
1553	DisAglData['Cell'] = generalData['Cell'][1:] #+ volume
1554	if 'pId' in data:
1555	DisAglData['pId'] = data['pId']
1556	DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1557	try:
1558	G2str.DistAngle(DisAglCtls,DisAglData)
1559	except KeyError: # inside DistAngle for missing atom types in DisAglCtls
1560	print '** ERROR - try again but do "Reset" to fill in missing atom types **'
1561
1562	def OnReImport(event):
1563	print 'reimport atoms from file to be developed'
1564	reqrdr = G2frame.dataFrame.ReImportMenuId.get(event.GetId())
1565	rdlist = G2frame.OnImportGeneric(reqrdr,
1566	G2frame.ImportPhaseReaderlist,
1567	'phase')
1568	if len(rdlist) == 0: return
1569	# for now rdlist is only expected to have one element
1570	# for now always use the first phase for when multiple phases are ever implemented
1571	# but it would be better to loop until we find a phase that matches the one in data
1572	for rd in rdlist:
1573	# rd contains all info for a phase
1574	PhaseName = rd.Phase['General']['Name']
1575	print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport)
1576	print rd.Phase['Atoms']
1577	return
1578
1579	################################################################################
1580	#Structure drawing GUI stuff
1581	################################################################################
1582
1583	def SetupDrawingData():
1584	generalData = data['General']
1585	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1586	atomData = data['Atoms']
1587	AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
1588	'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK']
1589	AA1letter = ['A','R','N','D','C','Q','E','G','H','I',
1590	'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' ']
1591	defaultDrawing = {'Atoms':[],'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,
1592	'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
1593	'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
1594	'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
1595	'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],
1596	'bondList':{},'viewDir':[1,0,0]}
1597	V0 = np.array([0,0,1])
1598	V = np.inner(Amat,V0)
1599	V /= np.sqrt(np.sum(V**2))
1600	A = np.arccos(np.sum(V*V0))
1601	defaultDrawing['Quaternion'] = G2mth.AV2Q(A,[0,1,0])
1602	try:
1603	drawingData = data['Drawing']
1604	except KeyError:
1605	data['Drawing'] = {}
1606	drawingData = data['Drawing']
1607	if not drawingData: #fill with defaults if empty
1608	drawingData.update(defaultDrawing)
1609	if 'Zstep' not in drawingData:
1610	drawingData['Zstep'] = 0.5
1611	if 'contourLevel' not in drawingData:
1612	drawingData['contourLevel'] = 1.
1613	if 'viewDir' not in drawingData:
1614	drawingData['viewDir'] = [0,0,1]
1615	if 'Quaternion' not in drawingData:
1616	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Amat,[0,0,1]))
1617	if 'showRigidBodies' not in drawingData:
1618	drawingData['showRigidBodies'] = True
1619	cx,ct,cs,ci = [0,0,0,0]
1620	if generalData['Type'] == 'nuclear':
1621	cx,ct,cs,ci = [2,1,6,17] #x, type, style & index
1622	elif generalData['Type'] == 'macromolecular':
1623	cx,ct,cs,ci = [5,4,9,20] #x, type, style & index
1624	elif generalData['Type'] == 'magnetic':
1625	cx,ct,cs,ci = [2,1,6,20] #x, type, style & index
1626	# elif generalData['Type'] == 'modulated':
1627	# ????? for future
1628	drawingData['atomPtrs'] = [cx,ct,cs,ci]
1629	if not drawingData.get('Atoms'):
1630	for atom in atomData:
1631	DrawAtomAdd(drawingData,atom)
1632	data['Drawing'] = drawingData
1633
1634	def DrawAtomAdd(drawingData,atom):
1635	drawingData['Atoms'].append(MakeDrawAtom(atom))
1636
1637	def OnRestraint(event):
1638	indx = drawAtoms.GetSelectedRows()
1639	restData = G2frame.PatternTree.GetItemPyData(
1640	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'))
1641	drawingData = data['Drawing']
1642	generalData = data['General']
1643	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1644	cx,ct,cs,ci = drawingData['atomPtrs']
1645	atomData = drawingData['Atoms']
1646	atNames = []
1647	atXYZ = []
1648	atSymOp = []
1649	atIndx = []
1650	for item in indx:
1651	atXYZ.append(np.array(atomData[item][cx:cx+3]))
1652	atSymOp.append(atomData[item][cs-1])
1653	atIndx.append(atomData[item][ci])
1654	if event.GetId() == G2gd.wxID_DRAWRESTRBOND and len(indx) == 2:
1655	try:
1656	bondData = restData[PhaseName]['Bond']
1657	except KeyError:
1658	bondData = {'wtFactor':1.0,'Bonds':[],'Use':True}
1659	restData[PhaseName] = {}
1660	restData[PhaseName]['Bond'] = bondData
1661	dist = G2mth.getRestDist(atXYZ,Amat)
1662	bondData['Bonds'].append([atIndx,atSymOp,1.54,0.01])
1663	elif event.GetId() == G2gd.wxID_DRAWRESTRANGLE and len(indx) == 3:
1664	try:
1665	angleData = restData[PhaseName]['Angle']
1666	except KeyError:
1667	angleData = {'wtFactor':1.0,'Angles':[],'Use':True}
1668	restData[PhaseName] = {}
1669	restData[PhaseName]['Angle'] = angleData
1670	angle = G2mth.getRestAngle(atXYZ,Amat)
1671	angleData['Angles'].append([atIndx,atSymOp,109.5,1.0])
1672	elif event.GetId() == G2gd.wxID_DRAWRESTRPLANE and len(indx) > 3:
1673	try:
1674	planeData = restData[PhaseName]['Plane']
1675	except KeyError:
1676	planeData = {'wtFactor':1.0,'Planes':[],'Use':True}
1677	restData[PhaseName] = {}
1678	restData[PhaseName]['Plane'] = planeData
1679	plane = G2mth.getRestPlane(atXYZ,Amat)
1680	planeData['Planes'].append([atIndx,atSymOp,0.0,0.01])
1681	elif event.GetId() == G2gd.wxID_DRAWRESTRCHIRAL and len(indx) == 4:
1682	try:
1683	chiralData = restData[PhaseName]['Chiral']
1684	except KeyError:
1685	chiralData = {'wtFactor':1.0,'Volumes':[],'Use':True}
1686	restData[PhaseName] = {}
1687	restData[PhaseName]['Chiral'] = chiralData
1688	volume = G2mth.getRestChiral(atXYZ,Amat)
1689	chiralData['Volumes'].append([atIndx,atSymOp,2.5,0.1])
1690	else:
1691	print '**** ERROR wrong number of atoms selected for this restraint'
1692	return
1693	G2frame.PatternTree.SetItemPyData(
1694	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Restraints'),restData)
1695
1696	def OnDefineRB(event):
1697	indx = drawAtoms.GetSelectedRows()
1698	indx.sort()
1699	RBData = G2frame.PatternTree.GetItemPyData(
1700	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1701	drawingData = data['Drawing']
1702	generalData = data['General']
1703	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
1704	cx,ct,cs,ci = drawingData['atomPtrs']
1705	atomData = drawingData['Atoms']
1706	rbXYZ = []
1707	rbType = []
1708	atNames = []
1709	AtInfo = RBData['Residue']['AtInfo']
1710	for i,item in enumerate(indx):
1711	rbtype = atomData[item][ct]
1712	atNames.append(rbtype+str(i))
1713	rbType.append(rbtype)
1714	if rbtype not in AtInfo:
1715	Info = G2elem.GetAtomInfo(rbtype)
1716	AtInfo[rbtype] = [Info['Drad'],Info['Color']]
1717	rbXYZ.append(np.inner(np.array(atomData[item][cx:cx+3]),Amat))
1718	rbXYZ = np.array(rbXYZ)
1719	rbXYZ -= rbXYZ[0]
1720	rbId = ran.randint(0,sys.maxint)
1721	rbName = 'UNKRB'
1722	dlg = wx.TextEntryDialog(G2frame,'Enter the name for the new rigid body',
1723	'Edit rigid body name',rbName ,style=wx.OK)
1724	if dlg.ShowModal() == wx.ID_OK:
1725	rbName = dlg.GetValue()
1726	dlg.Destroy()
1727	RBData['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbType,
1728	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1729	RBData['RBIds']['Residue'].append(rbId)
1730	G2frame.dataFrame.SetStatusText('New rigid body UNKRB added to set of Residue rigid bodies')
1731
1732	################################################################################
1733	##### Atom draw routines
1734	################################################################################
1735
1736	def UpdateDrawAtoms(atomStyle=''):
1737	def RefreshAtomGrid(event):
1738	def SetChoice(name,c,n=0):
1739	choice = []
1740	for r in range(len(atomData)):
1741	if n:
1742	srchStr = str(atomData[r][c][:n])
1743	else:
1744	srchStr = str(atomData[r][c])
1745	if srchStr not in choice:
1746	if n:
1747	choice.append(str(atomData[r][c][:n]))
1748	else:
1749	choice.append(str(atomData[r][c]))
1750	choice.sort()
1751
1752	dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice)
1753	if dlg.ShowModal() == wx.ID_OK:
1754	sel = dlg.GetSelections()
1755	parms = []
1756	for x in sel:
1757	parms.append(choice[x])
1758	noSkip = False
1759	drawAtoms.ClearSelection()
1760	drawingData['selectedAtoms'] = []
1761	for row in range(len(atomData)):
1762	test = atomData[row][c]
1763	if n:
1764	test = test[:n]
1765	if test in parms:
1766	drawAtoms.SelectRow(row,True)
1767	drawingData['selectedAtoms'].append(row)
1768	G2plt.PlotStructure(G2frame,data)
1769	dlg.Destroy()
1770
1771	r,c = event.GetRow(),event.GetCol()
1772	if r < 0 and c < 0:
1773	for row in range(drawAtoms.GetNumberRows()):
1774	drawingData['selectedAtoms'].append(row)
1775	drawAtoms.SelectRow(row,True)
1776	elif r < 0: #dclick on col label
1777	sel = -1
1778	Parms = False
1779	noSkip = True
1780	if drawAtoms.GetColLabelValue(c) == 'Style':
1781	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1782	if dlg.ShowModal() == wx.ID_OK:
1783	sel = dlg.GetSelection()
1784	parms = styleChoice[sel]
1785	for r in range(len(atomData)):
1786	atomData[r][c] = parms
1787	drawAtoms.SetCellValue(r,c,parms)
1788	FindBondsDraw()
1789	G2plt.PlotStructure(G2frame,data)
1790	dlg.Destroy()
1791	elif drawAtoms.GetColLabelValue(c) == 'Label':
1792	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice)
1793	if dlg.ShowModal() == wx.ID_OK:
1794	sel = dlg.GetSelection()
1795	parms = labelChoice[sel]
1796	for r in range(len(atomData)):
1797	atomData[r][c] = parms
1798	drawAtoms.SetCellValue(r,c,parms)
1799	dlg.Destroy()
1800	elif drawAtoms.GetColLabelValue(c) == 'Color':
1801	dlg = wx.ColourDialog(G2frame)
1802	if dlg.ShowModal() == wx.ID_OK:
1803	color = dlg.GetColourData().GetColour()
1804	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1805	attr.SetReadOnly(True)
1806	attr.SetBackgroundColour(color)
1807	for r in range(len(atomData)):
1808	atomData[r][c] = color
1809	drawingData['Atoms'][r][c] = color
1810	drawAtoms.SetAttr(r,c,attr)
1811	UpdateDrawAtoms()
1812	dlg.Destroy()
1813	elif drawAtoms.GetColLabelValue(c) == 'Residue':
1814	SetChoice('Residue',c,3)
1815	elif drawAtoms.GetColLabelValue(c) == '1-letter':
1816	SetChoice('1-letter',c,1)
1817	elif drawAtoms.GetColLabelValue(c) == 'Chain':
1818	SetChoice('Chain',c)
1819	elif drawAtoms.GetColLabelValue(c) == 'Name':
1820	SetChoice('Name',c)
1821	elif drawAtoms.GetColLabelValue(c) == 'Sym Op':
1822	SetChoice('Name',c)
1823	elif drawAtoms.GetColLabelValue(c) == 'Type':
1824	SetChoice('Type',c)
1825	elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']:
1826	drawAtoms.ClearSelection()
1827	else:
1828	if drawAtoms.GetColLabelValue(c) in ['Style','Label']:
1829	atomData[r][c] = drawAtoms.GetCellValue(r,c)
1830	FindBondsDraw()
1831	elif drawAtoms.GetColLabelValue(c) == 'Color':
1832	dlg = wx.ColourDialog(G2frame)
1833	if dlg.ShowModal() == wx.ID_OK:
1834	color = dlg.GetColourData().GetColour()
1835	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1836	attr.SetReadOnly(True)
1837	attr.SetBackgroundColour(color)
1838	atomData[r][c] = color
1839	drawingData['Atoms'][r][c] = color
1840	drawAtoms.SetAttr(i,cs+2,attr)
1841	dlg.Destroy()
1842	UpdateDrawAtoms()
1843	G2plt.PlotStructure(G2frame,data)
1844
1845	def RowSelect(event):
1846	r,c = event.GetRow(),event.GetCol()
1847	if r < 0 and c < 0:
1848	if drawAtoms.IsSelection():
1849	drawAtoms.ClearSelection()
1850	elif c < 0: #only row clicks
1851	if event.ControlDown():
1852	if r in drawAtoms.GetSelectedRows():
1853	drawAtoms.DeselectRow(r)
1854	else:
1855	drawAtoms.SelectRow(r,True)
1856	elif event.ShiftDown():
1857	indxs = drawAtoms.GetSelectedRows()
1858	drawAtoms.ClearSelection()
1859	ibeg = 0
1860	if indxs:
1861	ibeg = indxs[-1]
1862	for row in range(ibeg,r+1):
1863	drawAtoms.SelectRow(row,True)
1864	else:
1865	drawAtoms.ClearSelection()
1866	drawAtoms.SelectRow(r,True)
1867	drawingData['selectedAtoms'] = []
1868	drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows()
1869	G2plt.PlotStructure(G2frame,data)
1870
1871	# UpdateDrawAtoms executable code starts here
1872	G2frame.dataFrame.SetStatusText('')
1873	generalData = data['General']
1874	SetupDrawingData()
1875	drawingData = data['Drawing']
1876	cx,ct,cs,ci = drawingData['atomPtrs']
1877	atomData = drawingData['Atoms']
1878	if atomStyle:
1879	for atom in atomData:
1880	atom[cs] = atomStyle
1881	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
1882	[wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra",
1883	wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]
1884	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1885	labelChoice = [' ','type','name','number']
1886	colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A']
1887	if generalData['Type'] == 'macromolecular':
1888	colLabels = ['Residue','1-letter','Chain'] + colLabels
1889	Types = 3*[wg.GRID_VALUE_STRING,]+Types
1890	Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic"
1891	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic']
1892	labelChoice = [' ','type','name','number','residue','1-letter','chain']
1893	Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain"
1894	# elif generalData['Type'] == 'modulated':
1895	# Types += []
1896	# colLabels += []
1897	table = []
1898	rowLabels = []
1899	for i,atom in enumerate(drawingData['Atoms']):
1900	table.append(atom[:colLabels.index('I/A')+1])
1901	rowLabels.append(str(i))
1902
1903	atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1904	drawAtoms.SetTable(atomTable, True)
1905	drawAtoms.SetMargins(0,0)
1906	drawAtoms.AutoSizeColumns(True)
1907	drawAtoms.SetColSize(colLabels.index('Style'),80)
1908	drawAtoms.SetColSize(colLabels.index('Color'),50)
1909	drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid)
1910	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid)
1911	drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid)
1912	drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1913	for i,atom in enumerate(drawingData['Atoms']):
1914	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1915	attr.SetReadOnly(True)
1916	attr.SetBackgroundColour(atom[cs+2])
1917	drawAtoms.SetAttr(i,cs+2,attr)
1918	drawAtoms.SetCellValue(i,cs+2,'')
1919	indx = drawingData['selectedAtoms']
1920	if indx:
1921	for r in range(len(atomData)):
1922	if r in indx:
1923	drawAtoms.SelectRow(r)
1924	for c in range(len(colLabels)):
1925	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
1926	attr.SetReadOnly(True)
1927	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1928	if colLabels[c] not in ['Style','Label','Color']:
1929	drawAtoms.SetColAttr(c,attr)
1930	if G2frame.dataFrame.PhaseUserSize is None:
1931	G2frame.dataFrame.setSizePosLeft([600,300])
1932	else:
1933	G2frame.dataFrame.Update()
1934
1935	FindBondsDraw()
1936	drawAtoms.ClearSelection()
1937	G2plt.PlotStructure(G2frame,data)
1938
1939	def DrawAtomStyle(event):
1940	indx = drawAtoms.GetSelectedRows()
1941	if indx:
1942	generalData = data['General']
1943	atomData = data['Drawing']['Atoms']
1944	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1945	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra']
1946	if generalData['Type'] == 'macromolecular':
1947	styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids',
1948	'backbone','ribbons','schematic']
1949	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice)
1950	if dlg.ShowModal() == wx.ID_OK:
1951	sel = dlg.GetSelection()
1952	parms = styleChoice[sel]
1953	for r in indx:
1954	atomData[r][cs] = parms
1955	drawAtoms.SetCellValue(r,cs,parms)
1956	dlg.Destroy()
1957	FindBondsDraw()
1958	drawAtoms.ClearSelection()
1959	G2plt.PlotStructure(G2frame,data)
1960
1961	def DrawAtomLabel(event):
1962	indx = drawAtoms.GetSelectedRows()
1963	if indx:
1964	generalData = data['General']
1965	atomData = data['Drawing']['Atoms']
1966	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1967	styleChoice = [' ','type','name','number']
1968	if generalData['Type'] == 'macromolecular':
1969	styleChoice = [' ','type','name','number','residue','1-letter','chain']
1970	dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice)
1971	if dlg.ShowModal() == wx.ID_OK:
1972	sel = dlg.GetSelection()
1973	parms = styleChoice[sel]
1974	for r in indx:
1975	atomData[r][cs+1] = parms
1976	drawAtoms.SetCellValue(r,cs+1,parms)
1977	dlg.Destroy()
1978	drawAtoms.ClearSelection()
1979	G2plt.PlotStructure(G2frame,data)
1980
1981	def DrawAtomColor(event):
1982
1983	indx = drawAtoms.GetSelectedRows()
1984	if indx:
1985	if len(indx) > 1:
1986	G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK')
1987	else:
1988	G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK')
1989	generalData = data['General']
1990	atomData = data['Drawing']['Atoms']
1991	cx,ct,cs,ci = data['Drawing']['atomPtrs']
1992	atmColors = []
1993	atmTypes = []
1994	for r in indx:
1995	if atomData[r][cs+2] not in atmColors:
1996	atmColors.append(atomData[r][cs+2])
1997	atmTypes.append(atomData[r][ct])
1998	if len(atmColors) > 16:
1999	break
2000	colors = wx.ColourData()
2001	colors.SetChooseFull(True)
2002	dlg = wx.ColourDialog(G2frame)
2003	if dlg.ShowModal() == wx.ID_OK:
2004	for i in range(len(atmColors)):
2005	atmColors[i] = dlg.GetColourData().GetColour()
2006	colorDict = dict(zip(atmTypes,atmColors))
2007	for r in indx:
2008	color = colorDict[atomData[r][ct]]
2009	atomData[r][cs+2] = color
2010	attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop!
2011	attr.SetBackgroundColour(color)
2012	drawAtoms.SetAttr(r,cs+2,attr)
2013	data['Drawing']['Atoms'][r][cs+2] = color
2014	drawAtoms.ClearSelection()
2015	dlg.Destroy()
2016	G2frame.dataFrame.SetStatusText('')
2017	G2plt.PlotStructure(G2frame,data)
2018
2019	def ResetAtomColors(event):
2020	generalData = data['General']
2021	atomData = data['Drawing']['Atoms']
2022	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2023	for atom in atomData:
2024	atNum = generalData['AtomTypes'].index(atom[ct])
2025	atom[cs+2] = list(generalData['Color'][atNum])
2026	UpdateDrawAtoms()
2027	drawAtoms.ClearSelection()
2028	G2plt.PlotStructure(G2frame,data)
2029
2030	def SetViewPoint(event):
2031	indx = drawAtoms.GetSelectedRows()
2032	if indx:
2033	atomData = data['Drawing']['Atoms']
2034	cx = data['Drawing']['atomPtrs'][0]
2035	data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]]
2036	drawAtoms.ClearSelection() #do I really want to do this?
2037	G2plt.PlotStructure(G2frame,data)
2038
2039	def noDuplicate(xyz,atomData): #be careful where this is used - it's slow
2040	cx = data['Drawing']['atomPtrs'][0]
2041	if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]:
2042	return False
2043	else:
2044	return True
2045
2046	def AddSymEquiv(event):
2047	indx = drawAtoms.GetSelectedRows()
2048	indx.sort()
2049	if indx:
2050	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2051	cx = colLabels.index('x')
2052	cuia = colLabels.index('I/A')
2053	cuij = cuia+2
2054	atomData = data['Drawing']['Atoms']
2055	generalData = data['General']
2056	SGData = generalData['SGData']
2057	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2058	try:
2059	if dlg.ShowModal() == wx.ID_OK:
2060	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2061	Cell = np.array(Cell)
2062	cent = SGData['SGCen'][Cent]
2063	M,T = SGData['SGOps'][Opr]
2064	for ind in indx:
2065	XYZ = np.array(atomData[ind][cx:cx+3])
2066	XYZ = np.inner(M,XYZ)+T
2067	if Inv:
2068	XYZ = -XYZ
2069	XYZ = XYZ+cent+Cell
2070	if Force:
2071	XYZ = G2spc.MoveToUnitCell(XYZ)
2072	if noDuplicate(XYZ,atomData):
2073	atom = copy.copy(atomData[ind])
2074	atom[cx:cx+3] = XYZ
2075	atomOp = atom[cx+3]
2076	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2077	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2078	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2079	if atom[cuia] == 'A':
2080	Uij = atom[cuij:cuij+6]
2081	U = G2spc.Uij2U(Uij)
2082	U = np.inner(np.inner(M,U),M)
2083	Uij = G2spc.U2Uij(U)
2084	atom[cuij:cuij+6] = Uij
2085	atomData.append(atom)
2086	finally:
2087	dlg.Destroy()
2088	UpdateDrawAtoms()
2089	drawAtoms.ClearSelection()
2090	G2plt.PlotStructure(G2frame,data)
2091
2092	def TransformSymEquiv(event):
2093	indx = drawAtoms.GetSelectedRows()
2094	indx.sort()
2095	if indx:
2096	atomData = data['Drawing']['Atoms']
2097	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2098	cx = colLabels.index('x')
2099	cuia = colLabels.index('I/A')
2100	cuij = cuia+2
2101	atomData = data['Drawing']['Atoms']
2102	generalData = data['General']
2103	SGData = generalData['SGData']
2104	dlg = G2gd.SymOpDialog(G2frame,SGData,False,True)
2105	try:
2106	if dlg.ShowModal() == wx.ID_OK:
2107	Inv,Cent,Opr,Cell,New,Force = dlg.GetSelection()
2108	Cell = np.array(Cell)
2109	cent = SGData['SGCen'][Cent]
2110	M,T = SGData['SGOps'][Opr]
2111	for ind in indx:
2112	XYZ = np.array(atomData[ind][cx:cx+3])
2113	XYZ = np.inner(M,XYZ)+T
2114	if Inv:
2115	XYZ = -XYZ
2116	XYZ = XYZ+cent+Cell
2117	if Force:
2118	XYZ = G2spc.MoveToUnitCell(XYZ)
2119	atom = atomData[ind]
2120	atom[cx:cx+3] = XYZ
2121	atomOp = atom[cx+3]
2122	newOp = str(((Opr+1)+100Cent)(1-2*Inv))+'+'+ \
2123	str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2]))
2124	atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData)
2125	if atom[cuia] == 'A':
2126	Uij = atom[cuij:cuij+6]
2127	U = G2spc.Uij2U(Uij)
2128	U = np.inner(np.inner(M,U),M)
2129	Uij = G2spc.U2Uij(U)
2130	atom[cuij:cuij+6] = Uij
2131	data['Drawing']['Atoms'] = atomData
2132	finally:
2133	dlg.Destroy()
2134	UpdateDrawAtoms()
2135	drawAtoms.ClearSelection()
2136	G2plt.PlotStructure(G2frame,data)
2137
2138	def FillCoordSphere(event):
2139	generalData = data['General']
2140	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2141	radii = generalData['BondRadii']
2142	atomTypes = generalData['AtomTypes']
2143	try:
2144	indH = atomTypes.index('H')
2145	radii[indH] = 0.5
2146	except:
2147	pass
2148	indx = drawAtoms.GetSelectedRows()
2149	if indx:
2150	indx.sort()
2151	atomData = data['Drawing']['Atoms']
2152	numAtoms = len(atomData)
2153	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2154	generalData = data['General']
2155	SGData = generalData['SGData']
2156	cellArray = G2lat.CellBlock(1)
2157	wx.BeginBusyCursor()
2158	try:
2159	for ind in indx:
2160	atomA = atomData[ind]
2161	xyzA = np.array(atomA[cx:cx+3])
2162	indA = atomTypes.index(atomA[ct])
2163	for atomB in atomData[:numAtoms]:
2164	indB = atomTypes.index(atomB[ct])
2165	sumR = radii[indA]+radii[indB]
2166	xyzB = np.array(atomB[cx:cx+3])
2167	for xyz in cellArray+xyzB:
2168	dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2))
2169	if 0 < dist <= data['Drawing']['radiusFactor']*sumR:
2170	if noDuplicate(xyz,atomData):
2171	oprB = atomB[cx+3]
2172	C = xyz-xyzB
2173	newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2])))
2174	newAtom = atomB[:]
2175	newAtom[cx:cx+3] = xyz
2176	newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData)
2177	atomData.append(newAtom)
2178	finally:
2179	wx.EndBusyCursor()
2180	data['Drawing']['Atoms'] = atomData
2181	UpdateDrawAtoms()
2182	drawAtoms.ClearSelection()
2183	G2plt.PlotStructure(G2frame,data)
2184
2185	def FillUnitCell(event):
2186	indx = drawAtoms.GetSelectedRows()
2187	indx.sort()
2188	if indx:
2189	atomData = data['Drawing']['Atoms']
2190	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2191	cx = colLabels.index('x')
2192	cuia = colLabels.index('I/A')
2193	cuij = cuia+2
2194	generalData = data['General']
2195	SGData = generalData['SGData']
2196	wx.BeginBusyCursor()
2197	try:
2198	for ind in indx:
2199	atom = atomData[ind]
2200	XYZ = np.array(atom[cx:cx+3])
2201	if atom[cuia] == 'A':
2202	Uij = atom[cuij:cuij+6]
2203	result = G2spc.GenAtom(XYZ,SGData,False,Uij,False)
2204	for item in result:
2205	atom = copy.copy(atomData[ind])
2206	atom[cx:cx+3] = item[0]
2207	atom[cx+3] = str(item[2])+'+' \
2208	+str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
2209	atom[cuij:cuij+6] = item[1]
2210	Opp = G2spc.Opposite(item[0])
2211	for xyz in Opp:
2212	if noDuplicate(xyz,atomData):
2213	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2214	cell = '1'+'+'+ \
2215	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2216	atom[cx:cx+3] = xyz
2217	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2218	atomData.append(atom[:])
2219	else:
2220	result = G2spc.GenAtom(XYZ,SGData,False,Move=False)
2221	for item in result:
2222	atom = copy.copy(atomData[ind])
2223	atom[cx:cx+3] = item[0]
2224	atom[cx+3] = str(item[1])+'+' \
2225	+str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])
2226	Opp = G2spc.Opposite(item[0])
2227	for xyz in Opp:
2228	if noDuplicate(xyz,atomData):
2229	cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32)
2230	cell = '1'+'+'+ \
2231	str(cell[0])+','+str(cell[1])+','+str(cell[2])
2232	atom[cx:cx+3] = xyz
2233	atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData)
2234	atomData.append(atom[:])
2235	data['Drawing']['Atoms'] = atomData
2236	finally:
2237	wx.EndBusyCursor()
2238	UpdateDrawAtoms()
2239	drawAtoms.ClearSelection()
2240	G2plt.PlotStructure(G2frame,data)
2241
2242	def FindBondsToo(): #works but slow for large structures - keep as reference
2243	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2244	atomData = data['Drawing']['Atoms']
2245	generalData = data['General']
2246	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2247	radii = generalData['BondRadii']
2248	atomTypes = generalData['AtomTypes']
2249	try:
2250	indH = atomTypes.index('H')
2251	radii[indH] = 0.5
2252	except:
2253	pass
2254	for atom in atomData:
2255	atom[-1] = []
2256	Atoms = []
2257	for i,atom in enumerate(atomData):
2258	Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]])
2259	for atomA in Atoms:
2260	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2261	for atomB in Atoms:
2262	Dx = atomB[1]-atomA[1]
2263	DX = np.inner(Amat,Dx)
2264	dist = np.sqrt(np.sum(DX**2))
2265	sumR = atomA[3]+atomB[3]
2266	if 0.5 < dist <= 0.85*sumR:
2267	i = atomA[0]
2268	if atomA[2] == 'polyhedra':
2269	atomData[i][-1].append(DX)
2270	elif atomB[1] != 'polyhedra':
2271	j = atomB[0]
2272	atomData[i][-1].append(Dx*atomA[3]/sumR)
2273	atomData[j][-1].append(-Dx*atomB[3]/sumR)
2274
2275	def FindBondsDraw(): #uses numpy & masks - very fast even for proteins!
2276	import numpy.ma as ma
2277	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2278	hydro = data['Drawing']['showHydrogen']
2279	atomData = data['Drawing']['Atoms']
2280	generalData = data['General']
2281	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2282	radii = generalData['BondRadii']
2283	atomTypes = generalData['AtomTypes']
2284	try:
2285	indH = atomTypes.index('H')
2286	radii[indH] = 0.5
2287	except:
2288	pass
2289	for atom in atomData:
2290	atom[-2] = [] #clear out old bonds/polyhedra
2291	atom[-1] = []
2292	Indx = range(len(atomData))
2293	Atoms = []
2294	Styles = []
2295	Radii = []
2296	for atom in atomData:
2297	Atoms.append(np.array(atom[cx:cx+3]))
2298	Styles.append(atom[cs])
2299	try:
2300	if not hydro and atom[ct] == 'H':
2301	Radii.append(0.0)
2302	else:
2303	Radii.append(radii[atomTypes.index(atom[ct])])
2304	except ValueError: #changed atom type!
2305	Radii.append(0.20)
2306	Atoms = np.array(Atoms)
2307	Radii = np.array(Radii)
2308	IASR = zip(Indx,Atoms,Styles,Radii)
2309	for atomA in IASR:
2310	if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']:
2311	Dx = Atoms-atomA[1]
2312	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
2313	sumR = atomA[3]+Radii
2314	IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms
2315	i = atomA[0]
2316	for j in IndB[0]:
2317	if Styles[i] == 'polyhedra':
2318	atomData[i][-2].append(np.inner(Amat,Dx[j]))
2319	elif Styles[j] != 'polyhedra' and j > i:
2320	atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j])
2321	atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j])
2322	if Styles[i] == 'polyhedra':
2323	Bonds = atomData[i][-2]
2324	Faces = []
2325	if len(Bonds) > 2:
2326	FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator
2327	for face in FaceGen:
2328	vol = nl.det(face)
2329	if abs(vol) > 1. or len(Bonds) == 3:
2330	if vol < 0.:
2331	face = [face[0],face[2],face[1]]
2332	face = np.array(face)
2333	if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any():
2334	norm = np.cross(face[1]-face[0],face[2]-face[0])
2335	norm /= np.sqrt(np.sum(norm**2))
2336	Faces.append([face,norm])
2337	atomData[i][-1] = Faces
2338
2339	def DrawAtomsDelete(event):
2340	indx = drawAtoms.GetSelectedRows()
2341	indx.sort()
2342	if indx:
2343	atomData = data['Drawing']['Atoms']
2344	indx.reverse()
2345	for ind in indx:
2346	del atomData[ind]
2347	UpdateDrawAtoms()
2348	drawAtoms.ClearSelection()
2349	G2plt.PlotStructure(G2frame,data)
2350	event.StopPropagation()
2351
2352	def OnReloadDrawAtoms(event):
2353	data['Drawing']['Atoms'] = []
2354	UpdateDrawAtoms()
2355	drawAtoms.ClearSelection()
2356	G2plt.PlotStructure(G2frame,data)
2357	event.StopPropagation()
2358
2359	def DrawAtomsDeleteByIDs(IDs):
2360	atomData = data['Drawing']['Atoms']
2361	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2362	indx.reverse()
2363	for ind in indx:
2364	del atomData[ind]
2365
2366	def ChangeDrawAtomsByIDs(colName,IDs,value):
2367	atomData = data['Drawing']['Atoms']
2368	cx,ct,cs,ci = data['Drawing']['atomPtrs']
2369	if colName == 'Name':
2370	col = ct-1
2371	elif colName == 'Type':
2372	col = ct
2373	elif colName == 'I/A':
2374	col = cs
2375	indx = G2mth.FindAtomIndexByIDs(atomData,IDs)
2376	for ind in indx:
2377	atomData[ind][col] = value
2378
2379	def OnDrawPlane(event):
2380	indx = drawAtoms.GetSelectedRows()
2381	if len(indx) < 4:
2382	print '**** ERROR - need 4+ atoms for plane calculation'
2383	return
2384	PlaneData = {}
2385	drawingData = data['Drawing']
2386	atomData = drawingData['Atoms']
2387	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2388	cx = colLabels.index('x')
2389	cn = colLabels.index('Name')
2390	xyz = []
2391	for i,atom in enumerate(atomData):
2392	if i in indx:
2393	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
2394	generalData = data['General']
2395	PlaneData['Name'] = generalData['Name']
2396	PlaneData['Atoms'] = xyz
2397	PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
2398	G2str.BestPlane(PlaneData)
2399
2400	def OnDrawDistVP(event):
2401	# distance to view point
2402	indx = drawAtoms.GetSelectedRows()
2403	if not indx:
2404	print '***** ERROR - no atoms selected'
2405	return
2406	generalData = data['General']
2407	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2408	drawingData = data['Drawing']
2409	viewPt = np.array(drawingData['viewPoint'][0])
2410	print ' Distance from view point at %.3f %.3f %.3f to:'%(viewPt[0],viewPt[1],viewPt[2])
2411	atomDData = drawingData['Atoms']
2412	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2413	cx = colLabels.index('x')
2414	cn = colLabels.index('Name')
2415	for i in indx:
2416	atom = atomDData[i]
2417	Dx = np.array(atom[cx:cx+3])-viewPt
2418	dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
2419	print 'Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist)
2420
2421	def OnDrawDAT(event):
2422	#distance, angle, torsion
2423	indx = drawAtoms.GetSelectedRows()
2424	if len(indx) not in [2,3,4]:
2425	print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation'
2426	return
2427	DATData = {}
2428	ocx,oct,ocs,cia = data['General']['AtomPtrs']
2429	drawingData = data['Drawing']
2430	atomData = data['Atoms']
2431	atomDData = drawingData['Atoms']
2432	colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
2433	cx = colLabels.index('x')
2434	cn = colLabels.index('Name')
2435	cid = colLabels.index('I/A')+8
2436	xyz = []
2437	Oxyz = []
2438	DATData['Natoms'] = len(indx)
2439	for i in indx:
2440	atom = atomDData[i]
2441	xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
2442	id = G2mth.FindAtomIndexByIDs(atomData,[atom[cid],],False)[0]
2443	Oxyz.append([id,]+atomData[id][cx+1:cx+4])
2444	DATData['Datoms'] = xyz
2445	DATData['Oatoms'] = Oxyz
2446	generalData = data['General']
2447	DATData['Name'] = generalData['Name']
2448	DATData['SGData'] = generalData['SGData']
2449	DATData['Cell'] = generalData['Cell'][1:] #+ volume
2450	if 'pId' in data:
2451	DATData['pId'] = data['pId']
2452	DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
2453	G2str.DisAglTor(DATData)
2454
2455	################################################################################
2456	#### Draw Options page
2457	################################################################################
2458
2459	def UpdateDrawOptions():
2460	import copy
2461	import wx.lib.colourselect as wcs
2462	def SlopSizer():
2463	def OnCameraPos(event):
2464	drawingData['cameraPos'] = cameraPos.GetValue()
2465	cameraPosTxt.SetLabel(' Camera Distance: '+'%.2f'%(drawingData['cameraPos']))
2466	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2467	G2plt.PlotStructure(G2frame,data)
2468
2469	def OnZclip(event):
2470	drawingData['Zclip'] = Zclip.GetValue()
2471	ZclipTxt.SetLabel(' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2472	G2plt.PlotStructure(G2frame,data)
2473
2474	def OnZstep(event):
2475	try:
2476	step = float(Zstep.GetValue())
2477	if not (0.01 <= step <= 1.0):
2478	raise ValueError
2479	except ValueError:
2480	step = drawingData['Zstep']
2481	drawingData['Zstep'] = step
2482	Zstep.SetValue('%.2fA'%(drawingData['Zstep']))
2483
2484	def OnMoveZ(event):
2485	move = MoveZ.GetValue()*drawingData['Zstep']
2486	MoveZ.SetValue(0)
2487	VP = np.inner(Amat,np.array(drawingData['viewPoint'][0]))
2488	VD = np.inner(Amat,np.array(drawingData['viewDir']))
2489	VD /= np.sqrt(np.sum(VD**2))
2490	VP += move*VD
2491	VP = np.inner(Bmat,VP)
2492	drawingData['viewPoint'][0] = VP
2493	panel = drawOptions.GetChildren()
2494	names = [child.GetName() for child in panel]
2495	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2496	G2plt.PlotStructure(G2frame,data)
2497
2498	def OnVdWScale(event):
2499	drawingData['vdwScale'] = vdwScale.GetValue()/100.
2500	vdwScaleTxt.SetLabel(' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2501	G2plt.PlotStructure(G2frame,data)
2502
2503	def OnEllipseProb(event):
2504	drawingData['ellipseProb'] = ellipseProb.GetValue()
2505	ellipseProbTxt.SetLabel(' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2506	G2plt.PlotStructure(G2frame,data)
2507
2508	def OnBallScale(event):
2509	drawingData['ballScale'] = ballScale.GetValue()/100.
2510	ballScaleTxt.SetLabel(' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2511	G2plt.PlotStructure(G2frame,data)
2512
2513	def OnBondRadius(event):
2514	drawingData['bondRadius'] = bondRadius.GetValue()/100.
2515	bondRadiusTxt.SetLabel(' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2516	G2plt.PlotStructure(G2frame,data)
2517
2518	def OnContourLevel(event):
2519	drawingData['contourLevel'] = contourLevel.GetValue()/100.
2520	contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2521	G2plt.PlotStructure(G2frame,data)
2522
2523	def OnMapSize(event):
2524	drawingData['mapSize'] = mapSize.GetValue()/10.
2525	mapSizeTxt.SetLabel(' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2526	G2plt.PlotStructure(G2frame,data)
2527
2528
2529	slopSizer = wx.BoxSizer(wx.HORIZONTAL)
2530	slideSizer = wx.FlexGridSizer(7,2)
2531	slideSizer.AddGrowableCol(1,1)
2532
2533	cameraPosTxt = wx.StaticText(drawOptions,-1,
2534	' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos')
2535	slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL)
2536	cameraPos = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider')
2537	cameraPos.SetRange(10,500)
2538	cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos)
2539	slideSizer.Add(cameraPos,1,wx.EXPAND\|wx.RIGHT)
2540
2541	ZclipTxt = wx.StaticText(drawOptions,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.))
2542	slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL)
2543	Zclip = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['Zclip'])
2544	Zclip.SetRange(1,99)
2545	Zclip.Bind(wx.EVT_SLIDER, OnZclip)
2546	slideSizer.Add(Zclip,1,wx.EXPAND\|wx.RIGHT)
2547
2548	ZstepSizer = wx.BoxSizer(wx.HORIZONTAL)
2549	ZstepSizer.Add(wx.StaticText(drawOptions,-1,' Z step:'),0,wx.ALIGN_CENTER_VERTICAL)
2550	Zstep = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['Zstep']),
2551	style=wx.TE_PROCESS_ENTER)
2552	Zstep.Bind(wx.EVT_TEXT_ENTER,OnZstep)
2553	Zstep.Bind(wx.EVT_KILL_FOCUS,OnZstep)
2554	ZstepSizer.Add(Zstep,0,wx.ALIGN_CENTER_VERTICAL)
2555	slideSizer.Add(ZstepSizer)
2556	MoveSizer = wx.BoxSizer(wx.HORIZONTAL)
2557	MoveSizer.Add(wx.StaticText(drawOptions,-1,' Press to step:'),0,wx.ALIGN_CENTER_VERTICAL)
2558	MoveZ = wx.SpinButton(drawOptions,style=wx.SP_HORIZONTAL,size=wx.Size(100,20))
2559	MoveZ.SetValue(0)
2560	MoveZ.SetRange(-1,1)
2561	MoveZ.Bind(wx.EVT_SPIN, OnMoveZ)
2562	MoveSizer.Add(MoveZ)
2563	slideSizer.Add(MoveSizer,1,wx.EXPAND\|wx.RIGHT)
2564
2565	vdwScaleTxt = wx.StaticText(drawOptions,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale']))
2566	slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2567	vdwScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale']))
2568	vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale)
2569	slideSizer.Add(vdwScale,1,wx.EXPAND\|wx.RIGHT)
2570
2571	ellipseProbTxt = wx.StaticText(drawOptions,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb']))
2572	slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL)
2573	ellipseProb = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb'])
2574	ellipseProb.SetRange(1,99)
2575	ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb)
2576	slideSizer.Add(ellipseProb,1,wx.EXPAND\|wx.RIGHT)
2577
2578	ballScaleTxt = wx.StaticText(drawOptions,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale']))
2579	slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL)
2580	ballScale = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale']))
2581	ballScale.Bind(wx.EVT_SLIDER, OnBallScale)
2582	slideSizer.Add(ballScale,1,wx.EXPAND\|wx.RIGHT)
2583
2584	bondRadiusTxt = wx.StaticText(drawOptions,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius']))
2585	slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL)
2586	bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))
2587	bondRadius.SetRange(1,25)
2588	bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius)
2589	slideSizer.Add(bondRadius,1,wx.EXPAND\|wx.RIGHT)
2590
2591	if generalData['Map']['rhoMax']:
2592	contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
2593	slideSizer.Add(contourLevelTxt,0,wx.ALIGN_CENTER_VERTICAL)
2594	contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
2595	contourLevel.SetRange(1,100)
2596	contourLevel.Bind(wx.EVT_SLIDER, OnContourLevel)
2597	slideSizer.Add(contourLevel,1,wx.EXPAND\|wx.RIGHT)
2598	mapSizeTxt = wx.StaticText(drawOptions,-1,' Map radius, A: '+'%.1f'%(drawingData['mapSize']))
2599	slideSizer.Add(mapSizeTxt,0,wx.ALIGN_CENTER_VERTICAL)
2600	mapSize = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(10*drawingData['mapSize']))
2601	mapSize.SetRange(1,100)
2602	mapSize.Bind(wx.EVT_SLIDER, OnMapSize)
2603	slideSizer.Add(mapSize,1,wx.EXPAND\|wx.RIGHT)
2604
2605	slopSizer.Add(slideSizer,1,wx.EXPAND\|wx.RIGHT)
2606	slopSizer.Add((10,5),0)
2607	slopSizer.SetMinSize(wx.Size(350,10))
2608	return slopSizer
2609
2610	def ShowSizer():
2611
2612	def OnBackColor(event):
2613	drawingData['backColor'] = event.GetValue()
2614	G2plt.PlotStructure(G2frame,data)
2615
2616	def OnShowABC(event):
2617	drawingData['showABC'] = showABC.GetValue()
2618	G2plt.PlotStructure(G2frame,data)
2619
2620	def OnShowUnitCell(event):
2621	drawingData['unitCellBox'] = unitCellBox.GetValue()
2622	G2plt.PlotStructure(G2frame,data)
2623
2624	def OnShowHyd(event):
2625	drawingData['showHydrogen'] = showHydrogen.GetValue()
2626	FindBondsDraw()
2627	G2plt.PlotStructure(G2frame,data)
2628
2629	def OnShowRB(event):
2630	drawingData['showRigidBodies'] = showRB.GetValue()
2631	FindBondsDraw()
2632	G2plt.PlotStructure(G2frame,data)
2633
2634	def OnViewPoint(event):
2635	Obj = event.GetEventObject()
2636	viewPt = Obj.GetValue().split()
2637	try:
2638	VP = [float(viewPt[i]) for i in range(3)]
2639	except (ValueError,IndexError):
2640	VP = drawingData['viewPoint'][0]
2641	Obj.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2642	drawingData['viewPoint'][0] = VP
2643	G2plt.PlotStructure(G2frame,data)
2644
2645	def OnViewDir(event):
2646	Obj = event.GetEventObject()
2647	viewDir = Obj.GetValue().split()
2648	try:
2649	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2650	VD = np.array([float(viewDir[i]) for i in range(3)])
2651	VC = np.inner(Amat,VD)
2652	VC /= np.sqrt(np.sum(VC**2))
2653	V = np.array(drawingData['viewDir'])
2654	VB = np.inner(Amat,V)
2655	VB /= np.sqrt(np.sum(VB**2))
2656	VX = np.cross(VC,VB)
2657	A = acosd(max((2.-np.sum((VB-VC)**2))/2.,-1.))
2658	QV = G2mth.AVdeg2Q(A,VX)
2659	Q = drawingData['Quaternion']
2660	drawingData['Quaternion'] = G2mth.prodQQ(Q,QV)
2661	except (ValueError,IndexError):
2662	VD = drawingData['viewDir']
2663	Obj.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2664	drawingData['viewDir'] = VD
2665	G2plt.PlotStructure(G2frame,data)
2666
2667	showSizer = wx.BoxSizer(wx.VERTICAL)
2668	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2669	lineSizer.Add(wx.StaticText(drawOptions,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL)
2670	backColor = wcs.ColourSelect(drawOptions, -1,colour=drawingData['backColor'],size=wx.Size(25,25))
2671	backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor)
2672	lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL)
2673	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Dir.:'),0,wx.ALIGN_CENTER_VERTICAL)
2674	VD = drawingData['viewDir']
2675	viewDir = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]),
2676	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewDir')
2677	viewDir.Bind(wx.EVT_TEXT_ENTER,OnViewDir)
2678	viewDir.Bind(wx.EVT_KILL_FOCUS,OnViewDir)
2679	lineSizer.Add(viewDir,0,wx.ALIGN_CENTER_VERTICAL)
2680	showSizer.Add(lineSizer)
2681	showSizer.Add((0,5),0)
2682
2683	lineSizer = wx.BoxSizer(wx.HORIZONTAL)
2684	showABC = wx.CheckBox(drawOptions,-1,label=' Show view point?')
2685	showABC.Bind(wx.EVT_CHECKBOX, OnShowABC)
2686	showABC.SetValue(drawingData['showABC'])
2687	lineSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL)
2688	lineSizer.Add(wx.StaticText(drawOptions,-1,' View Point:'),0,wx.ALIGN_CENTER_VERTICAL)
2689	VP = drawingData['viewPoint'][0]
2690	viewPoint = wx.TextCtrl(drawOptions,value='%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]),
2691	style=wx.TE_PROCESS_ENTER,size=wx.Size(140,20),name='viewPoint')
2692	viewPoint.Bind(wx.EVT_TEXT_ENTER,OnViewPoint)
2693	viewPoint.Bind(wx.EVT_KILL_FOCUS,OnViewPoint)
2694	lineSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL)
2695	showSizer.Add(lineSizer)
2696	showSizer.Add((0,5),0)
2697
2698	line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
2699
2700	unitCellBox = wx.CheckBox(drawOptions,-1,label=' Show unit cell?')
2701	unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell)
2702	unitCellBox.SetValue(drawingData['unitCellBox'])
2703	line2Sizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL)
2704
2705	showHydrogen = wx.CheckBox(drawOptions,-1,label=' Show hydrogens?')
2706	showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd)
2707	showHydrogen.SetValue(drawingData['showHydrogen'])
2708	line2Sizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL)
2709
2710	showRB = wx.CheckBox(drawOptions,-1,label=' Show rigid Bodies?')
2711	showRB.Bind(wx.EVT_CHECKBOX, OnShowRB)
2712	showRB.SetValue(drawingData['showRigidBodies'])
2713	line2Sizer.Add(showRB,0,wx.ALIGN_CENTER_VERTICAL)
2714
2715	showSizer.Add(line2Sizer)
2716	return showSizer
2717
2718	def RadSizer():
2719
2720	def OnSizeHatoms(event):
2721	try:
2722	value = max(0.1,min(1.2,float(sizeH.GetValue())))
2723	except ValueError:
2724	value = 0.5
2725	drawingData['sizeH'] = value
2726	sizeH.SetValue("%.2f"%(value))
2727	G2plt.PlotStructure(G2frame,data)
2728
2729	def OnRadFactor(event):
2730	try:
2731	value = max(0.1,min(1.2,float(radFactor.GetValue())))
2732	except ValueError:
2733	value = 0.85
2734	drawingData['radiusFactor'] = value
2735	radFactor.SetValue("%.2f"%(value))
2736	FindBondsDraw()
2737	G2plt.PlotStructure(G2frame,data)
2738
2739	radSizer = wx.BoxSizer(wx.HORIZONTAL)
2740	radSizer.Add(wx.StaticText(drawOptions,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL)
2741	sizeH = wx.TextCtrl(drawOptions,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2742	sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms)
2743	sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms)
2744	radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL)
2745
2746	radSizer.Add(wx.StaticText(drawOptions,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL)
2747	radFactor = wx.TextCtrl(drawOptions,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER)
2748	radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor)
2749	radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor)
2750	radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL)
2751	return radSizer
2752
2753	# UpdateDrawOptions exectable code starts here
2754	generalData = data['General']
2755	Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
2756	SetupDrawingData()
2757	drawingData = data['Drawing']
2758	if generalData['Type'] == 'nuclear':
2759	pickChoice = ['Atoms','Bonds','Torsions','Planes']
2760	elif generalData['Type'] == 'macromolecular':
2761	pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi']
2762
2763	G2frame.dataFrame.SetStatusText('')
2764	if drawOptions.GetSizer():
2765	drawOptions.GetSizer().Clear(True)
2766	mainSizer = wx.BoxSizer(wx.VERTICAL)
2767	mainSizer.Add((5,5),0)
2768	mainSizer.Add(wx.StaticText(drawOptions,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL)
2769	mainSizer.Add((5,5),0)
2770	mainSizer.Add(SlopSizer(),0)
2771	mainSizer.Add((5,5),0)
2772	mainSizer.Add(ShowSizer(),0,)
2773	mainSizer.Add((5,5),0)
2774	mainSizer.Add(RadSizer(),0,)
2775
2776	drawOptions.SetSizer(mainSizer)
2777	if G2frame.dataFrame.PhaseUserSize is None:
2778	Size = mainSizer.Fit(G2frame.dataFrame)
2779	Size[0] = max(Size[0]+35,500) # leave some extra room and don't get too small
2780	Size[1] = max(Size[1]+35,350) #compensate for status bar
2781	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2782	G2frame.dataFrame.setSizePosLeft(Size)
2783	else:
2784	Size = G2frame.dataFrame.PhaseUserSize
2785	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2786	Size = mainSizer.ComputeFittingWindowSize(G2frame.dataFrame)
2787	drawOptions.SetVirtualSize(Size)
2788	drawOptions.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2789	G2frame.dataFrame.Update()
2790	drawOptions.SetSize(G2frame.dataFrame.GetClientSize())
2791
2792	################################################################################
2793	#### Texture routines
2794	################################################################################
2795
2796	def UpdateTexture():
2797	def SetSHCoef():
2798	cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order'])
2799	newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames))))
2800	SHCoeff = textureData['SH Coeff'][1]
2801	for cofName in SHCoeff:
2802	if cofName in cofNames:
2803	newSHCoef[cofName] = SHCoeff[cofName]
2804	return newSHCoef
2805
2806	def OnShOrder(event):
2807	Obj = event.GetEventObject()
2808	textureData['Order'] = int(Obj.GetValue())
2809	textureData['SH Coeff'][1] = SetSHCoef()
2810	wx.CallAfter(UpdateTexture)
2811	G2plt.PlotTexture(G2frame,data)
2812
2813	def OnShModel(event):
2814	Obj = event.GetEventObject()
2815	textureData['Model'] = Obj.GetValue()
2816	textureData['SH Coeff'][1] = SetSHCoef()
2817	wx.CallAfter(UpdateTexture)
2818	G2plt.PlotTexture(G2frame,data)
2819
2820	def OnSHRefine(event):
2821	Obj = event.GetEventObject()
2822	textureData['SH Coeff'][0] = Obj.GetValue()
2823
2824	def OnSHShow(event):
2825	Obj = event.GetEventObject()
2826	textureData['SHShow'] = Obj.GetValue()
2827	wx.CallAfter(UpdateTexture)
2828
2829	def OnProjSel(event):
2830	Obj = event.GetEventObject()
2831	G2frame.Projection = Obj.GetValue()
2832	G2plt.PlotTexture(G2frame,data)
2833
2834	def OnColorSel(event):
2835	Obj = event.GetEventObject()
2836	G2frame.ContourColor = Obj.GetValue()
2837	G2plt.PlotTexture(G2frame,data)
2838
2839	def OnAngRef(event):
2840	Obj = event.GetEventObject()
2841	textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue()
2842
2843	def OnAngValue(event):
2844	Obj = event.GetEventObject()
2845	try:
2846	value = float(Obj.GetValue())
2847	except ValueError:
2848	value = textureData[valIndx[Obj.GetId()]][1]
2849	Obj.SetValue('%8.2f'%(value))
2850	textureData[valIndx[Obj.GetId()]][1] = value
2851
2852	def OnODFValue(event):
2853	Obj = event.GetEventObject()
2854	try:
2855	value = float(Obj.GetValue())
2856	except ValueError:
2857	value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]]
2858	Obj.SetValue('%8.3f'%(value))
2859	textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value
2860	G2plt.PlotTexture(G2frame,data)
2861
2862	def OnPfType(event):
2863	Obj = event.GetEventObject()
2864	textureData['PlotType'] = Obj.GetValue()
2865	wx.CallAfter(UpdateTexture)
2866	G2plt.PlotTexture(G2frame,data)
2867
2868	def OnPFValue(event):
2869	Obj = event.GetEventObject()
2870	Saxis = Obj.GetValue().split()
2871	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2872	try:
2873	hkl = [int(Saxis[i]) for i in range(3)]
2874	except (ValueError,IndexError):
2875	hkl = textureData['PFhkl']
2876	if not np.any(np.array(hkl)): #can't be all zeros!
2877	hkl = textureData['PFhkl']
2878	Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2]))
2879	textureData['PFhkl'] = hkl
2880	else:
2881	try:
2882	xyz = [float(Saxis[i]) for i in range(3)]
2883	except (ValueError,IndexError):
2884	xyz = textureData['PFxyz']
2885	if not np.any(np.array(xyz)): #can't be all zeros!
2886	xyz = textureData['PFxyz']
2887	Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2]))
2888	textureData['PFxyz'] = xyz
2889	G2plt.PlotTexture(G2frame,data)
2890
2891	# UpdateTexture executable starts here
2892	G2frame.dataFrame.SetStatusText('')
2893	generalData = data['General']
2894	SGData = generalData['SGData']
2895	try:
2896	textureData = generalData['SH Texture']
2897	except KeyError: #fix old files!
2898	textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical',
2899	'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0],
2900	'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1],
2901	'PFxyz':[0,0,1.],'PlotType':'Pole figure'}
2902	if 'SHShow' not in textureData: #another fix
2903	textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2904	try: #another fix!
2905	x = textureData['PlotType']
2906	except KeyError:
2907	textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'})
2908	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2909	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2910	if generalData['doPawley'] and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'):
2911	G2frame.dataFrame.RefineTexture.Enable(True)
2912	shAngles = ['omega','chi','phi']
2913	if Texture.GetSizer():
2914	Texture.GetSizer().Clear(True)
2915	mainSizer = wx.BoxSizer(wx.VERTICAL)
2916	titleSizer = wx.BoxSizer(wx.HORIZONTAL)
2917	titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL)
2918	titleSizer.Add(wx.StaticText(Texture,-1,
2919	' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))),
2920	0,wx.ALIGN_CENTER_VERTICAL)
2921	mainSizer.Add(titleSizer,0)
2922	mainSizer.Add((0,5),0)
2923	shSizer = wx.FlexGridSizer(1,6,5,5)
2924	shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL)
2925	shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels,
2926	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2927	shModel.Bind(wx.EVT_COMBOBOX,OnShModel)
2928	shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL)
2929	shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL)
2930	shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)],
2931	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2932	shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder)
2933	shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL)
2934	shRef = wx.CheckBox(Texture,-1,label=' Refine texture?')
2935	shRef.SetValue(textureData['SH Coeff'][0])
2936	shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine)
2937	shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL)
2938	shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?')
2939	shShow.SetValue(textureData['SHShow'])
2940	shShow.Bind(wx.EVT_CHECKBOX, OnSHShow)
2941	shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL)
2942	mainSizer.Add(shSizer,0,0)
2943	mainSizer.Add((0,5),0)
2944	PTSizer = wx.FlexGridSizer(2,4,5,5)
2945	PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL)
2946	choices = ['Axial pole distribution','Pole figure','Inverse pole figure']
2947	pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices,
2948	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2949	pfType.Bind(wx.EVT_COMBOBOX,OnPfType)
2950	PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL)
2951	if 'Axial' not in textureData['PlotType']:
2952	PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL)
2953	projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'],
2954	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2955	projSel.Bind(wx.EVT_COMBOBOX,OnProjSel)
2956	PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL)
2957	if textureData['PlotType'] in ['Pole figure','Axial pole distribution']:
2958	PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL)
2959	PH = textureData['PFhkl']
2960	pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER)
2961	else:
2962	PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL)
2963	PX = textureData['PFxyz']
2964	pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER)
2965	pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue)
2966	pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue)
2967	PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL)
2968	if 'Axial' not in textureData['PlotType']:
2969	PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL)
2970	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2971	choice.sort()
2972	colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice,
2973	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2974	colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel)
2975	PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL)
2976	mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL)
2977	mainSizer.Add((0,5),0)
2978	if textureData['SHShow']:
2979	mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL)
2980	mainSizer.Add((0,5),0)
2981	ODFSizer = wx.FlexGridSizer(2,8,2,2)
2982	ODFIndx = {}
2983	ODFkeys = textureData['SH Coeff'][1].keys()
2984	ODFkeys.sort()
2985	for item in ODFkeys:
2986	ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL)
2987	ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER)
2988	ODFIndx[ODFval.GetId()] = item
2989	ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue)
2990	ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue)
2991	ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL)
2992	mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL)
2993	mainSizer.Add((0,5),0)
2994	mainSizer.Add((0,5),0)
2995	mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL)
2996	mainSizer.Add((0,5),0)
2997	angSizer = wx.BoxSizer(wx.HORIZONTAL)
2998	angIndx = {}
2999	valIndx = {}
3000	for item in ['Sample omega','Sample chi','Sample phi']:
3001	angRef = wx.CheckBox(Texture,-1,label=item+': ')
3002	angRef.SetValue(textureData[item][0])
3003	angIndx[angRef.GetId()] = item
3004	angRef.Bind(wx.EVT_CHECKBOX, OnAngRef)
3005	angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL)
3006	angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER)
3007	valIndx[angVal.GetId()] = item
3008	angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue)
3009	angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue)
3010	angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL)
3011	angSizer.Add((5,0),0)
3012	mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL)
3013	Texture.SetSizer(mainSizer,True)
3014	if G2frame.dataFrame.PhaseUserSize is None:
3015	mainSizer.Fit(G2frame.dataFrame)
3016	Size = mainSizer.GetMinSize()
3017	Size[0] += 40
3018	Size[1] = max(Size[1],250) + 35
3019	Texture.SetSize(Size)
3020	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3021	Size[1] = min(Size[1],450)
3022	G2frame.dataFrame.setSizePosLeft(Size)
3023	else:
3024	Size = G2frame.dataFrame.PhaseUserSize
3025	Texture.SetSize(G2frame.dataFrame.GetClientSize())
3026	Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3027	G2frame.dataFrame.Update()
3028	################################################################################
3029	##### DData routines - GUI stuff in GSASIIddataGUI.py
3030	################################################################################
3031
3032	def OnHklfAdd(event):
3033	UseList = data['Histograms']
3034	keyList = UseList.keys()
3035	TextList = []
3036	if G2frame.PatternTree.GetCount():
3037	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3038	while item:
3039	name = G2frame.PatternTree.GetItemText(item)
3040	if name not in keyList and 'HKLF' in name:
3041	TextList.append(name)
3042	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3043	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3044	try:
3045	if dlg.ShowModal() == wx.ID_OK:
3046	result = dlg.GetSelections()
3047	for i in result:
3048	histoName = TextList[i]
3049	UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
3050	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
3051	'Extinction':['Lorentzian','None',
3052	{'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]},]}
3053	wx.BeginBusyCursor()
3054	UpdateHKLFdata(histoName)
3055	wx.EndBusyCursor()
3056	data['Histograms'] = UseList
3057	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3058	finally:
3059	dlg.Destroy()
3060
3061	def UpdateHKLFdata(histoName):
3062	generalData = data['General']
3063	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3064	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
3065	SGData = generalData['SGData']
3066	Cell = generalData['Cell'][1:7]
3067	G,g = G2lat.cell2Gmat(Cell)
3068	for ref in reflData:
3069	H = ref[:3]
3070	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
3071	iabsnt,ref[3],ref[11],ref[12] = G2spc.GenHKLf(H,SGData)
3072	G2frame.PatternTree.SetItemPyData(Id,[histoName,reflData])
3073
3074	def OnPwdrAdd(event):
3075	generalData = data['General']
3076	SGData = generalData['SGData']
3077	UseList = data['Histograms']
3078	newList = []
3079	NShkl = len(G2spc.MustrainNames(SGData))
3080	NDij = len(G2spc.HStrainNames(SGData))
3081	keyList = UseList.keys()
3082	TextList = ['All PWDR']
3083	if G2frame.PatternTree.GetCount():
3084	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
3085	while item:
3086	name = G2frame.PatternTree.GetItemText(item)
3087	if name not in keyList and 'PWDR' in name:
3088	TextList.append(name)
3089	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
3090	dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE)
3091	try:
3092	if dlg.ShowModal() == wx.ID_OK:
3093	result = dlg.GetSelections()
3094	for i in result: newList.append(TextList[i])
3095	if 'All PWDR' in newList:
3096	newList = TextList[1:]
3097	for histoName in newList:
3098	pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName)
3099	UseList[histoName] = {'Histogram':histoName,'Show':False,
3100	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
3101	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
3102	[1.,1.,1.,0.,0.,0.],6*[False,]],
3103	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
3104	NShkl[0.01,],NShkl[False,]],
3105	'HStrain':[NDij[0.0,],NDij[False,]],
3106	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
3107	refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists'))
3108	refList[generalData['Name']] = []
3109	data['Histograms'] = UseList
3110	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3111	finally:
3112	dlg.Destroy()
3113
3114	def OnDataDelete(event):
3115	UseList = data['Histograms']
3116	keyList = ['All',]+UseList.keys()
3117	keyList.sort()
3118	DelList = []
3119	if UseList:
3120	DelList = []
3121	dlg = wx.MultiChoiceDialog(G2frame,
3122	'Which histogram to delete from this phase?', 'Delete histogram',
3123	keyList, wx.CHOICEDLG_STYLE)
3124	try:
3125	if dlg.ShowModal() == wx.ID_OK:
3126	result = dlg.GetSelections()
3127	for i in result:
3128	DelList.append(keyList[i])
3129	if 'All' in DelList:
3130	DelList = keyList[1:]
3131	for i in DelList:
3132	del UseList[i]
3133	wx.CallAfter(G2ddG.UpdateDData,G2frame,DData,data)
3134	finally:
3135	dlg.Destroy()
3136
3137	################################################################################
3138	##### Rigid bodies
3139	################################################################################
3140
3141	def FillRigidBodyGrid(refresh=True):
3142	'''Fill the Rigid Body Phase information tab page.
3143	Note that the page is a ScrolledWindow, not a Grid
3144	'''
3145	def OnThermSel(event): #needs to be seen by VecRbSizer!
3146	Obj = event.GetEventObject()
3147	RBObj = Indx[Obj.GetId()]
3148	val = Obj.GetValue()
3149	if val == 'Uiso':
3150	RBObj['ThermalMotion'][0] = 'Uiso'
3151	elif val == 'T':
3152	RBObj['ThermalMotion'][0] = 'T'
3153	elif val == 'TL':
3154	RBObj['ThermalMotion'][0] = 'TL'
3155	elif val == 'TLS':
3156	RBObj['ThermalMotion'][0] = 'TLS'
3157	wx.CallAfter(FillRigidBodyGrid,True)
3158
3159	def ThermDataSizer(RBObj):
3160
3161	def OnThermval(event):
3162	Obj = event.GetEventObject()
3163	item = Indx[Obj.GetId()]
3164	try:
3165	val = float(Obj.GetValue())
3166	RBObj['ThermalMotion'][1][item] = val
3167	except ValueError:
3168	pass
3169	Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
3170	G2plt.PlotStructure(G2frame,data)
3171
3172	def OnTLSRef(event):
3173	Obj = event.GetEventObject()
3174	item = Indx[Obj.GetId()]
3175	RBObj['ThermalMotion'][2][item] = Obj.GetValue()
3176
3177	thermSizer = wx.FlexGridSizer(1,9,5,5)
3178	model = RBObj['ThermalMotion']
3179	if model[0] == 'Uiso':
3180	names = ['Uiso',]
3181	elif 'T' in model[0]:
3182	names = ['T11','T22','T33','T12','T13','T23']
3183	if 'L' in model[0]:
3184	names += ['L11','L22','L33','L12','L13','L23']
3185	if 'S' in model[0]:
3186	names += ['S12','S13','S21','S23','S31','S32','SAA','SBB']
3187	for i,name in enumerate(names):
3188	thermSizer.Add(wx.StaticText(RigidBodies,-1,name+': '),0,wx.ALIGN_CENTER_VERTICAL)
3189	thermVal = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(model[1][i]),
3190	style=wx.TE_PROCESS_ENTER)
3191	thermVal.Bind(wx.EVT_TEXT_ENTER,OnThermval)
3192	thermVal.Bind(wx.EVT_KILL_FOCUS,OnThermval)
3193	Indx[thermVal.GetId()] = i
3194	thermSizer.Add(thermVal)
3195	Tcheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3196	Tcheck.Bind(wx.EVT_CHECKBOX,OnTLSRef)
3197	Tcheck.SetValue(model[2][i])
3198	Indx[Tcheck.GetId()] = i
3199	thermSizer.Add(Tcheck,0,wx.ALIGN_CENTER_VERTICAL)
3200	return thermSizer
3201
3202	def LocationSizer(RBObj,rbType):
3203
3204	def OnOrigRef(event):
3205	RBObj['Orig'][1] = Ocheck.GetValue()
3206
3207	def OnOrienRef(event):
3208	RBObj['Orient'][1] = Qcheck.GetValue()
3209
3210	def OnOrigX(event):
3211	Obj = event.GetEventObject()
3212	item = Indx[Obj.GetId()]
3213	try:
3214	val = float(Obj.GetValue())
3215	RBObj['Orig'][0][item] = val
3216	Obj.SetValue('%8.5f'%(val))
3217	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3218	for i,id in enumerate(RBObj['Ids']):
3219	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3220	data['Drawing']['Atoms'] = []
3221	UpdateDrawAtoms(atomStyle)
3222	G2plt.PlotStructure(G2frame,data)
3223	except ValueError:
3224	pass
3225
3226	def OnOrien(event):
3227	Obj = event.GetEventObject()
3228	item = Indx[Obj.GetId()]
3229	A,V = G2mth.Q2AVdeg(RBObj['Orient'][0])
3230	V = np.inner(Bmat,V)
3231	try:
3232	val = float(Obj.GetValue())
3233	if item:
3234	V[item-1] = val
3235	else:
3236	A = val
3237	Obj.SetValue('%8.5f'%(val))
3238	V = np.inner(Amat,V)
3239	Q = G2mth.AVdeg2Q(A,V)
3240	if not any(Q):
3241	raise ValueError
3242	RBObj['Orient'][0] = Q
3243	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
3244	for i,id in enumerate(RBObj['Ids']):
3245	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3246	data['Drawing']['Atoms'] = []
3247	UpdateDrawAtoms(atomStyle)
3248	G2plt.PlotStructure(G2frame,data)
3249	except ValueError:
3250	pass
3251
3252	topSizer = wx.FlexGridSizer(2,6,5,5)
3253	Orig = RBObj['Orig'][0]
3254	Orien,OrienV = G2mth.Q2AVdeg(RBObj['Orient'][0])
3255	Orien = [Orien,]
3256	Orien.extend(OrienV/nl.norm(OrienV))
3257	topSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z:'),0,wx.ALIGN_CENTER_VERTICAL)
3258	for ix,x in enumerate(Orig):
3259	origX = wx.TextCtrl(RigidBodies,-1,value='%8.5f'%(x),style=wx.TE_PROCESS_ENTER)
3260	origX.Bind(wx.EVT_TEXT_ENTER,OnOrigX)
3261	origX.Bind(wx.EVT_KILL_FOCUS,OnOrigX)
3262	Indx[origX.GetId()] = ix
3263	topSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3264	topSizer.Add((5,0),)
3265	Ocheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3266	Ocheck.Bind(wx.EVT_CHECKBOX,OnOrigRef)
3267	Ocheck.SetValue(RBObj['Orig'][1])
3268	topSizer.Add(Ocheck,0,wx.ALIGN_CENTER_VERTICAL)
3269	topSizer.Add(wx.StaticText(RigidBodies,-1,'Rotation angle, vector:'),0,wx.ALIGN_CENTER_VERTICAL)
3270	for ix,x in enumerate(Orien):
3271	orien = wx.TextCtrl(RigidBodies,-1,value='%8.4f'%(x),style=wx.TE_PROCESS_ENTER)
3272	orien.Bind(wx.EVT_TEXT_ENTER,OnOrien)
3273	orien.Bind(wx.EVT_KILL_FOCUS,OnOrien)
3274	Indx[orien.GetId()] = ix
3275	topSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3276	Qcheck = wx.ComboBox(RigidBodies,-1,value='',choices=[' ','A','AV'],
3277	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3278	Qcheck.Bind(wx.EVT_COMBOBOX,OnOrienRef)
3279	Qcheck.SetValue(RBObj['Orient'][1])
3280	topSizer.Add(Qcheck)
3281	return topSizer
3282
3283	def ResrbSizer(RBObj):
3284	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3285
3286	def OnTorsionRef(event):
3287	Obj = event.GetEventObject()
3288	item = Indx[Obj.GetId()]
3289	RBObj['Torsions'][item][1] = Obj.GetValue()
3290
3291	def OnTorsion(event):
3292	Obj = event.GetEventObject()
3293	item = Indx[Obj.GetId()]
3294	try:
3295	val = float(Obj.GetValue())
3296	RBObj['Torsions'][item][0] = val
3297	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3298	for i,id in enumerate(RBObj['Ids']):
3299	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3300	except ValueError:
3301	pass
3302	Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))
3303	data['Drawing']['Atoms'] = []
3304	UpdateDrawAtoms(atomStyle)
3305	drawAtoms.ClearSelection()
3306	G2plt.PlotStructure(G2frame,data)
3307
3308	def OnDelResRB(event):
3309	Obj = event.GetEventObject()
3310	RBId = Indx[Obj.GetId()]
3311	RBData['Residue'][RBId]['useCount'] -= 1
3312	RBObjs = data['RBModels']['Residue']
3313	for rbObj in RBObjs:
3314	if RBId == rbObj['RBId']:
3315	data['RBModels']['Residue'].remove(rbObj)
3316	G2plt.PlotStructure(G2frame,data)
3317	wx.CallAfter(FillRigidBodyGrid,True)
3318
3319	resrbSizer = wx.BoxSizer(wx.VERTICAL)
3320	resrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3321	topLine = wx.BoxSizer(wx.HORIZONTAL)
3322	topLine.Add(wx.StaticText(RigidBodies,-1,
3323	'Name: '+RBObj['RBname']+RBObj['numChain']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3324	rbId = RBObj['RBId']
3325	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3326	delRB.Bind(wx.EVT_CHECKBOX,OnDelResRB)
3327	Indx[delRB.GetId()] = rbId
3328	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3329	resrbSizer.Add(topLine)
3330	resrbSizer.Add(LocationSizer(RBObj,'Residue'))
3331	resrbSizer.Add(wx.StaticText(RigidBodies,-1,'Torsions:'),0,wx.ALIGN_CENTER_VERTICAL)
3332	torSizer = wx.FlexGridSizer(1,6,5,5)
3333	for itors,tors in enumerate(RBObj['Torsions']):
3334	torSizer.Add(wx.StaticText(RigidBodies,-1,'Torsion '+'%d'%(itors)),0,wx.ALIGN_CENTER_VERTICAL)
3335	torsTxt = wx.TextCtrl(RigidBodies,-1,value='%.3f'%(tors[0]),style=wx.TE_PROCESS_ENTER)
3336	torsTxt.Bind(wx.EVT_TEXT_ENTER,OnTorsion)
3337	torsTxt.Bind(wx.EVT_KILL_FOCUS,OnTorsion)
3338	Indx[torsTxt.GetId()] = itors
3339	torSizer.Add(torsTxt)
3340	torCheck = wx.CheckBox(RigidBodies,-1,'Refine?')
3341	torCheck.Bind(wx.EVT_CHECKBOX,OnTorsionRef)
3342	torCheck.SetValue(tors[1])
3343	Indx[torCheck.GetId()] = itors
3344	torSizer.Add(torCheck,0,wx.ALIGN_CENTER_VERTICAL)
3345	resrbSizer.Add(torSizer)
3346	tchoice = ['None','Uiso','T','TL','TLS']
3347	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3348	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3349	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3350	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3351	Indx[thermSel.GetId()] = RBObj
3352	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3353	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3354	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3355	resrbSizer.Add(thermSizer)
3356	if RBObj['ThermalMotion'][0] != 'None':
3357	resrbSizer.Add(ThermDataSizer(RBObj))
3358	return resrbSizer
3359
3360	def VecrbSizer(RBObj):
3361	G2frame.dataFrame.SetStatusText('NB: Rotation vector is in crystallographic space')
3362
3363	def OnDelVecRB(event):
3364	Obj = event.GetEventObject()
3365	RBId = Indx[Obj.GetId()]
3366	RBData['Vector'][RBId]['useCount'] -= 1
3367	RBObjs = data['RBModels']['Vector']
3368	for rbObj in RBObjs:
3369	if RBId == rbObj['RBId']:
3370	data['RBModels']['Vector'].remove(rbObj)
3371	G2plt.PlotStructure(G2frame,data)
3372	wx.CallAfter(FillRigidBodyGrid,True)
3373
3374	vecrbSizer = wx.BoxSizer(wx.VERTICAL)
3375	vecrbSizer.Add(wx.StaticText(RigidBodies,-1,120*'-'))
3376	topLine = wx.BoxSizer(wx.HORIZONTAL)
3377	topLine.Add(wx.StaticText(RigidBodies,-1,
3378	'Name: '+RBObj['RBname']+' '),0,wx.ALIGN_CENTER_VERTICAL)
3379	rbId = RBObj['RBId']
3380	delRB = wx.CheckBox(RigidBodies,-1,'Delete?')
3381	delRB.Bind(wx.EVT_CHECKBOX,OnDelVecRB)
3382	Indx[delRB.GetId()] = rbId
3383	topLine.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
3384	vecrbSizer.Add(topLine)
3385	vecrbSizer.Add(LocationSizer(RBObj,'Vector'))
3386	tchoice = ['None','Uiso','T','TL','TLS']
3387	thermSizer = wx.BoxSizer(wx.HORIZONTAL)
3388	thermSizer.Add(wx.StaticText(RigidBodies,-1,'Rigid body thermal motion model: '),0,wx.ALIGN_CENTER_VERTICAL)
3389	thermSel = wx.ComboBox(RigidBodies,-1,value=RBObj['ThermalMotion'][0],choices=tchoice,
3390	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3391	Indx[thermSel.GetId()] = RBObj
3392	thermSel.Bind(wx.EVT_COMBOBOX,OnThermSel)
3393	thermSizer.Add(thermSel,0,wx.ALIGN_CENTER_VERTICAL)
3394	thermSizer.Add(wx.StaticText(RigidBodies,-1,' Units: T A^2, L deg^2, S deg-A'),0,wx.ALIGN_CENTER_VERTICAL)
3395	vecrbSizer.Add(thermSizer)
3396	if RBObj['ThermalMotion'][0] != 'None':
3397	vecrbSizer.Add(ThermDataSizer(RBObj))
3398	return vecrbSizer
3399
3400	# FillRigidBodyGrid executable code starts here
3401	if refresh:
3402	RigidBodies.DestroyChildren()
3403	AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
3404	general = data['General']
3405	cx = general['AtomPtrs'][0]
3406	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3407	RBData = G2frame.PatternTree.GetItemPyData(
3408	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3409	Indx = {}
3410	atomStyle = 'balls & sticks'
3411	if 'macro' in general['Type']:
3412	atomStyle = 'sticks'
3413	G2frame.dataFrame.SetStatusText('')
3414	mainSizer = wx.BoxSizer(wx.VERTICAL)
3415	if not data['RBModels']:
3416	mainSizer.Add((5,5),0)
3417	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No rigid body models:'),0,wx.ALIGN_CENTER_VERTICAL)
3418	mainSizer.Add((5,5),0)
3419	if 'Residue' in data['RBModels']:
3420	mainSizer.Add((5,5),0)
3421	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Residue rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3422	mainSizer.Add((5,5),0)
3423	for RBObj in data['RBModels']['Residue']:
3424	mainSizer.Add(ResrbSizer(RBObj))
3425	if 'Vector' in data['RBModels']:
3426	mainSizer.Add((5,5),0)
3427	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Vector rigid bodies:'),0,wx.ALIGN_CENTER_VERTICAL)
3428	mainSizer.Add((5,5),0)
3429	for RBObj in data['RBModels']['Vector']:
3430	mainSizer.Add(VecrbSizer(RBObj))
3431
3432	RigidBodies.SetSizer(mainSizer)
3433	if G2frame.dataFrame.PhaseUserSize is None:
3434	mainSizer.FitInside(G2frame.dataFrame)
3435	Size = mainSizer.GetMinSize()
3436	Size[0] += 40
3437	Size[1] = max(Size[1],290) + 35
3438	RigidBodies.SetSize(Size)
3439	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3440	Size[1] = min(Size[1],450)
3441	G2frame.dataFrame.setSizePosLeft(Size)
3442	else:
3443	Size = G2frame.dataFrame.PhaseUserSize
3444	RigidBodies.SetSize(Size)
3445	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3446	G2frame.dataFrame.Update()
3447
3448	def OnRBCopyParms(event):
3449	RBObjs = []
3450	for rbType in ['Vector','Residue']:
3451	RBObjs += data['RBModels'].get(rbType,[])
3452	if not len(RBObjs):
3453	print '** ERROR - no rigid bodies defined **'
3454	return
3455	if len(RBObjs) == 1:
3456	print '** INFO - only one rigid body defined; nothing to copy to **'
3457	return
3458	Source = []
3459	sourceRB = {}
3460	for RBObj in RBObjs:
3461	Source.append(RBObj['RBname'])
3462	dlg = wx.SingleChoiceDialog(G2frame,'Select source','Copy rigid body parameters',Source)
3463	if dlg.ShowModal() == wx.ID_OK:
3464	sel = dlg.GetSelection()
3465	name = Source[sel]
3466	for item in ['Orig','Orient','ThermalMotion']:
3467	sourceRB.update({item:RBObjs[sel][item],})
3468	dlg.Destroy()
3469	if not sourceRB:
3470	return
3471	dlg = wx.MultiChoiceDialog(G2frame,'Select targets','Copy rigid body parameters',Source)
3472	if dlg.ShowModal() == wx.ID_OK:
3473	sel = dlg.GetSelections()
3474	for x in sel:
3475	RBObjs[x].update(copy.copy(sourceRB))
3476	G2plt.PlotStructure(G2frame,data)
3477	wx.CallAfter(FillRigidBodyGrid(True))
3478
3479	def OnRBAssign(event):
3480
3481	G2frame.dataFrame.SetStatusText('')
3482	RBData = G2frame.PatternTree.GetItemPyData(
3483	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3484	rbNames = {}
3485	for rbVec in RBData['Vector']:
3486	if rbVec != 'AtInfo':
3487	rbNames[RBData['Vector'][rbVec]['RBname']] =['Vector',rbVec]
3488	for rbRes in RBData['Residue']:
3489	if rbRes != 'AtInfo':
3490	rbNames[RBData['Residue'][rbRes]['RBname']] = ['Residue',rbRes]
3491	if not rbNames:
3492	print '** ERROR - no rigid bodies defined **'
3493	return
3494	general = data['General']
3495	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3496	cx,ct = general['AtomPtrs'][:2]
3497	atomData = data['Atoms']
3498	Indx = {}
3499	atInd = [-1,-1,-1]
3500	data['testRBObj'] = {}
3501
3502	def Draw():
3503
3504	def OnOk(event):
3505	rbType = data['testRBObj']['rbType']
3506	RBObjs = data['RBModels'].get(rbType,[])
3507	rbObj = data['testRBObj']['rbObj']
3508	rbId = rbObj['RBId']
3509	newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
3510	Ids = []
3511	dmax = 0.0
3512	oldXYZ = G2mth.getAtomXYZ(atomData,cx)
3513	for xyz in newXYZ:
3514	dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat)
3515	dmax = max(dmax,np.min(dist))
3516	id = np.argmin(dist)
3517	Ids.append(atomData[id][-1])
3518	atomData[id][cx:cx+3] = xyz
3519	if dmax > 0.5:
3520	print '** WARNING - some atoms not found or misidentified **'
3521	print '** check torsion angles & try again **'
3522	OkBtn.SetLabel('Not Ready')
3523	OkBtn.Enable(False)
3524	return
3525	rbObj['Ids'] = Ids
3526	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3527	rbObj['RBname'] += ':'+str(RBData[rbType][rbId]['useCount'])
3528	RBObjs.append(rbObj)
3529	data['RBModels'][rbType] = RBObjs
3530	RBData[rbType][rbId]['useCount'] += 1
3531	del data['testRBObj']
3532	G2plt.PlotStructure(G2frame,data)
3533	FillRigidBodyGrid(True)
3534
3535	def OnCancel(event):
3536	del data['testRBObj']
3537	FillRigidBodyGrid(True)
3538
3539	def OnRBSel(event):
3540	selection = rbSel.GetValue()
3541	rbType,rbId = rbNames[selection]
3542	data['testRBObj']['rbAtTypes'] = RBData[rbType][rbId]['rbTypes']
3543	data['testRBObj']['AtInfo'] = RBData[rbType]['AtInfo']
3544	data['testRBObj']['rbType'] = rbType
3545	data['testRBObj']['rbData'] = RBData
3546	data['testRBObj']['Sizers'] = {}
3547	rbRef = RBData[rbType][rbId]['rbRef']
3548	data['testRBObj']['rbRef'] = rbRef
3549	refType = []
3550	refName = []
3551	for ref in rbRef[:3]:
3552	reftype = data['testRBObj']['rbAtTypes'][ref]
3553	refType.append(reftype)
3554	refName.append(reftype+' '+str(rbRef[0]))
3555	atNames,AtNames = fillAtNames(refType,atomData,ct)
3556	data['testRBObj']['atNames'] = atNames
3557	data['testRBObj']['AtNames'] = AtNames
3558	data['testRBObj']['rbObj'] = {'Orig':[[0,0,0],False],
3559	'Orient':[[0.,0.,0.,1.],' '],'Ids':[],'RBId':rbId,'Torsions':[],
3560	'numChain':'','RBname':RBData[rbType][rbId]['RBname']}
3561	data['testRBObj']['torAtms'] = []
3562	for item in RBData[rbType][rbId].get('rbSeq',[]):
3563	data['testRBObj']['rbObj']['Torsions'].append([item[2],False])
3564	data['testRBObj']['torAtms'].append([-1,-1,-1])
3565	Draw()
3566
3567	def fillAtNames(refType,atomData,ct):
3568	atNames = [{},{},{}]
3569	AtNames = {}
3570	for iatm,atom in enumerate(atomData):
3571	AtNames[atom[ct-1]] = iatm
3572	for i,reftype in enumerate(refType):
3573	if atom[ct] == reftype:
3574	atNames[i][atom[ct-1]] = iatm
3575	return atNames,AtNames
3576
3577	def OnAtOrigPick(event):
3578	Obj = event.GetEventObject()
3579	item = Indx[Obj.GetId()]
3580	atName = Obj.GetValue()
3581	rbType = data['testRBObj']['rbType']
3582	atInd[0] = atNames[item][atName]
3583	if 'Vector' in rbType:
3584	rbObj = data['testRBObj']['rbObj']
3585	rbId = rbObj['RBId']
3586	rbRef = data['testRBObj']['rbRef']
3587	rbXYZ = -RBData[rbType][rbId]['rbXYZ']
3588	nref = atNames[item][atName]
3589	Oxyz = np.inner(Bmat,np.array(rbXYZ[rbRef[0]]))
3590	Nxyz = np.array(atomData[nref][cx:cx+3])
3591	Orig = Nxyz-Oxyz
3592	data['testRBObj']['rbObj']['Orig'][0] = Orig
3593	else:
3594	Orig = atomData[atNames[item][atName]][cx:cx+3]
3595	data['testRBObj']['rbObj']['Orig'][0] = Orig
3596	for x,item in zip(Orig,Xsizers):
3597	item.SetLabel('%10.5f'%(x))
3598	G2plt.PlotStructure(G2frame,data)
3599
3600	def OnAtQPick(event):
3601	Obj = event.GetEventObject()
3602	item = Indx[Obj.GetId()]
3603	atName = Obj.GetValue()
3604	atInd[item] = atNames[item][atName]
3605	if any([x<0 for x in atInd]):
3606	return
3607	OkBtn.SetLabel('OK')
3608	OkBtn.Enable(True)
3609	rbType = data['testRBObj']['rbType']
3610	rbObj = data['testRBObj']['rbObj']
3611	rbId = rbObj['RBId']
3612	rbRef = data['testRBObj']['rbRef']
3613	rbXYZ = RBData[rbType][rbId]['rbXYZ']
3614	rbOrig = rbXYZ[rbRef[0]]
3615	VAR = rbXYZ[rbRef[1]]-rbOrig
3616	VBR = rbXYZ[rbRef[2]]-rbOrig
3617	if rbType == 'Vector':
3618	Orig = np.array(atomData[atInd[0]][cx:cx+3])
3619	else:
3620	Orig = np.array(data['testRBObj']['rbObj']['Orig'][0])
3621	VAC = np.inner(Amat,np.array(atomData[atInd[1]][cx:cx+3])-Orig)
3622	VBC = np.inner(Amat,np.array(atomData[atInd[2]][cx:cx+3])-Orig)
3623	VCC = np.cross(VAR,VAC)
3624	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3625	VAR = G2mth.prodQVQ(QuatA,VAR)
3626	VBR = G2mth.prodQVQ(QuatA,VBR)
3627	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3628	QuatC = G2mth.prodQQ(QuatB,QuatA)
3629	data['testRBObj']['rbObj']['Orient'] = [QuatC,' ']
3630	for x,item in zip(QuatC,Osizers):
3631	item.SetLabel('%10.4f'%(x))
3632	if rbType == 'Vector':
3633	Oxyz = np.inner(Bmat,G2mth.prodQVQ(QuatC,rbOrig))
3634	Nxyz = np.array(atomData[atInd[0]][cx:cx+3])
3635	Orig = Nxyz-Oxyz
3636	data['testRBObj']['rbObj']['Orig'][0] = Orig
3637	for x,item in zip(Orig,Xsizers):
3638	item.SetLabel('%10.5f'%(x))
3639	G2plt.PlotStructure(G2frame,data)
3640
3641	def OnTorAngle(event):
3642	OkBtn.SetLabel('OK')
3643	OkBtn.Enable(True)
3644	Obj = event.GetEventObject()
3645	[tor,torSlide] = Indx[Obj.GetId()]
3646	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3647	try:
3648	value = float(Obj.GetValue())
3649	except ValueError:
3650	value = Tors[0]
3651	Tors[0] = value
3652	Obj.SetValue('%8.3f'%(value))
3653	torSlide.SetValue(int(value*10))
3654	G2plt.PlotStructure(G2frame,data)
3655
3656	def OnTorSlide(event):
3657	OkBtn.SetLabel('OK')
3658	OkBtn.Enable(True)
3659	Obj = event.GetEventObject()
3660	tor,ang = Indx[Obj.GetId()]
3661	Tors = data['testRBObj']['rbObj']['Torsions'][tor]
3662	val = float(Obj.GetValue())/10.
3663	Tors[0] = val
3664	ang.SetValue('%8.3f'%(val))
3665	G2plt.PlotStructure(G2frame,data)
3666
3667	if len(data['testRBObj']):
3668	G2plt.PlotStructure(G2frame,data)
3669
3670	RigidBodies.DestroyChildren()
3671	mainSizer = wx.BoxSizer(wx.VERTICAL)
3672	mainSizer.Add((5,5),0)
3673	if data['testRBObj']:
3674	Xsizers = []
3675	Osizers = []
3676	rbObj = data['testRBObj']['rbObj']
3677	rbName = rbObj['RBname']
3678	rbId = rbObj['RBId']
3679	Orig = rbObj['Orig'][0]
3680	Orien = rbObj['Orient'][0]
3681	rbRef = data['testRBObj']['rbRef']
3682	Torsions = rbObj['Torsions']
3683	refName = []
3684	for ref in rbRef:
3685	refName.append(data['testRBObj']['rbAtTypes'][ref]+str(ref))
3686	atNames = data['testRBObj']['atNames']
3687	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Locate rigid body : '+rbName),
3688	0,wx.ALIGN_CENTER_VERTICAL)
3689	mainSizer.Add((5,5),0)
3690	OriSizer = wx.FlexGridSizer(1,5,5,5)
3691	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Origin x,y,z: '),0,wx.ALIGN_CENTER_VERTICAL)
3692	for ix,x in enumerate(Orig):
3693	origX = wx.StaticText(RigidBodies,-1,'%10.5f'%(x))
3694	OriSizer.Add(origX,0,wx.ALIGN_CENTER_VERTICAL)
3695	Xsizers.append(origX)
3696	OriSizer.Add((5,0),)
3697	if len(atomData):
3698	choice = atNames[0].keys()
3699	choice.sort()
3700	data['testRBObj']['Sizers']['Xsizers'] = Xsizers
3701	OriSizer.Add(wx.StaticText(RigidBodies,-1,'Orientation quaternion: '),0,wx.ALIGN_CENTER_VERTICAL)
3702	for ix,x in enumerate(Orien):
3703	orien = wx.StaticText(RigidBodies,-1,'%10.4f'%(x))
3704	OriSizer.Add(orien,0,wx.ALIGN_CENTER_VERTICAL)
3705	Osizers.append(orien)
3706	data['testRBObj']['Sizers']['Osizers'] = Osizers
3707	mainSizer.Add(OriSizer)
3708	mainSizer.Add((5,5),0)
3709	RefSizer = wx.FlexGridSizer(1,7,5,5)
3710	if len(atomData):
3711	RefSizer.Add(wx.StaticText(RigidBodies,-1,'Location setting: Select match to'),0,wx.ALIGN_CENTER_VERTICAL)
3712	for i in [0,1,2]:
3713	choice = ['',]+atNames[i].keys()
3714	choice.sort()
3715	RefSizer.Add(wx.StaticText(RigidBodies,-1,' '+refName[i]+': '),0,wx.ALIGN_CENTER_VERTICAL)
3716	atPick = wx.ComboBox(RigidBodies,-1,value='',
3717	choices=choice[1:],style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3718	if i:
3719	atPick.Bind(wx.EVT_COMBOBOX, OnAtQPick)
3720	else:
3721	atPick.Bind(wx.EVT_COMBOBOX, OnAtOrigPick)
3722	Indx[atPick.GetId()] = i
3723	RefSizer.Add(atPick,0,wx.ALIGN_CENTER_VERTICAL)
3724	mainSizer.Add(RefSizer)
3725	mainSizer.Add((5,5),0)
3726	if Torsions:
3727	AtNames = data['testRBObj']['AtNames']
3728	rbAtTypes = data['testRBObj']['rbAtTypes']
3729	rbSeq = RBData['Residue'][rbId]['rbSeq']
3730	TorSizer = wx.FlexGridSizer(1,4)
3731	TorSizer.AddGrowableCol(1,1)
3732	for t,[torsion,seq] in enumerate(zip(Torsions,rbSeq)):
3733	torName = ''
3734	for item in [seq[0],seq[1],seq[3][0]]:
3735	torName += data['testRBObj']['rbAtTypes'][item]+str(item)+' '
3736	TorSizer.Add(wx.StaticText(RigidBodies,-1,'Side chain torsion for rb seq: '+torName),0,wx.ALIGN_CENTER_VERTICAL)
3737	torSlide = wx.Slider(RigidBodies,style=wx.SL_HORIZONTAL)
3738	torSlide.SetRange(0,3600)
3739	torSlide.SetValue(int(torsion[0]*10.))
3740	torSlide.Bind(wx.EVT_SLIDER, OnTorSlide)
3741	TorSizer.Add(torSlide,1,wx.EXPAND\|wx.RIGHT)
3742	TorSizer.Add(wx.StaticText(RigidBodies,-1,' Angle: '),0,wx.ALIGN_CENTER_VERTICAL)
3743	ang = wx.TextCtrl(RigidBodies,-1,value='%8.3f'%(torsion[0]),style=wx.TE_PROCESS_ENTER)
3744	ang.Bind(wx.EVT_TEXT_ENTER,OnTorAngle)
3745	ang.Bind(wx.EVT_KILL_FOCUS,OnTorAngle)
3746	Indx[torSlide.GetId()] = [t,ang]
3747	Indx[ang.GetId()] = [t,torSlide]
3748	TorSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
3749	mainSizer.Add(TorSizer,1,wx.EXPAND\|wx.RIGHT)
3750	else:
3751	mainSizer.Add(wx.StaticText(RigidBodies,-1,'No side chain torsions'),0,wx.ALIGN_CENTER_VERTICAL)
3752	else:
3753	mainSizer.Add(wx.StaticText(RigidBodies,-1,'Assign rigid body:'),0,wx.ALIGN_CENTER_VERTICAL)
3754	mainSizer.Add((5,5),0)
3755	topSizer = wx.BoxSizer(wx.HORIZONTAL)
3756	topSizer.Add(wx.StaticText(RigidBodies,-1,'Select rigid body model'),0,wx.ALIGN_CENTER_VERTICAL)
3757	rbSel = wx.ComboBox(RigidBodies,-1,value='',choices=rbNames.keys(),
3758	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
3759	rbSel.Bind(wx.EVT_COMBOBOX, OnRBSel)
3760	topSizer.Add((5,5),0)
3761	topSizer.Add(rbSel,0,wx.ALIGN_CENTER_VERTICAL)
3762	mainSizer.Add(topSizer)
3763
3764	OkBtn = wx.Button(RigidBodies,-1,"Not ready")
3765	OkBtn.Bind(wx.EVT_BUTTON, OnOk)
3766	OkBtn.Enable(False)
3767	CancelBtn = wx.Button(RigidBodies,-1,'Cancel')
3768	CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
3769	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
3770	btnSizer.Add((20,20),1)
3771	btnSizer.Add(OkBtn)
3772	btnSizer.Add(CancelBtn)
3773	btnSizer.Add((20,20),1)
3774	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
3775	RigidBodies.SetSizer(mainSizer)
3776	Size = mainSizer.Fit(RigidBodies)
3777	Size[0] += 40
3778	Size[1] = min(max(Size[1],290) + 35,560)
3779	RigidBodies.SetSize(Size)
3780	RigidBodies.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
3781	G2frame.dataFrame.setSizePosLeft(Size)
3782	Draw()
3783
3784	def OnAutoFindResRB(event):
3785	RBData = G2frame.PatternTree.GetItemPyData(
3786	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3787	rbKeys = RBData['Residue'].keys()
3788	rbKeys.remove('AtInfo')
3789	if not len(rbKeys):
3790	print '** ERROR - no residue rigid bodies are defined **'
3791	return
3792	RBNames = [RBData['Residue'][k]['RBname'] for k in rbKeys]
3793	RBIds = dict(zip(RBNames,rbKeys))
3794	general = data['General']
3795	Amat,Bmat = G2lat.cell2AB(general['Cell'][1:7])
3796	Atoms = data['Atoms']
3797	AtLookUp = G2mth.FillAtomLookUp(Atoms)
3798	if 'macro' not in general['Type']:
3799	print '** ERROR - this phase is not a macromolecule **'
3800	return
3801	if not len(Atoms):
3802	print '** ERROR - this phase has no atoms **'
3803	return
3804	RBObjs = []
3805	cx,ct = general['AtomPtrs'][:2]
3806	iatm = 0
3807	wx.BeginBusyCursor()
3808	try:
3809	while iatm < len(Atoms):
3810	atom = Atoms[iatm]
3811	res = atom[1].strip()
3812	numChain = ' %s %s'%(atom[0],atom[2])
3813	if res not in RBIds or atom[ct-1] == 'OXT':
3814	iatm += 1
3815	continue #skip for OXT, water molecules, etc.
3816	rbRes = RBData['Residue'][RBIds[res]]
3817	rbRef = rbRes['rbRef']
3818	VAR = rbRes['rbXYZ'][rbRef[1]]-rbRes['rbXYZ'][rbRef[0]]
3819	VBR = rbRes['rbXYZ'][rbRef[2]]-rbRes['rbXYZ'][rbRef[0]]
3820	rbObj = {'RBname':rbRes['RBname']+':'+str(rbRes['useCount']),'numChain':numChain}
3821	rbAtoms = []
3822	rbIds = []
3823	for iratm in range(len(rbRes['atNames'])):
3824	rbAtoms.append(np.array(Atoms[iatm][cx:cx+3]))
3825	rbIds.append(Atoms[iatm][20])
3826	iatm += 1 #puts this at beginning of next residue?
3827	Orig = rbAtoms[rbRef[0]]
3828	rbObj['RBId'] = RBIds[res]
3829	rbObj['Ids'] = rbIds
3830	rbObj['Orig'] = [Orig,False]
3831	# print ' residue '+rbRes['RBname']+str(atom[0]).strip()+ \
3832	# ' origin at: ','%.5f %.5f %.5f'%(Orig[0],Orig[1],Orig[2])
3833	VAC = np.inner(Amat,rbAtoms[rbRef[1]]-Orig)
3834	VBC = np.inner(Amat,rbAtoms[rbRef[2]]-Orig)
3835	VCC = np.cross(VAR,VAC)
3836	QuatA = G2mth.makeQuat(VAR,VAC,VCC)[0]
3837	VAR = G2mth.prodQVQ(QuatA,VAR)
3838	VBR = G2mth.prodQVQ(QuatA,VBR)
3839	QuatB = G2mth.makeQuat(VBR,VBC,VAR)[0]
3840	QuatC = G2mth.prodQQ(QuatB,QuatA)
3841	rbObj['Orient'] = [QuatC,' ']
3842	rbObj['ThermalMotion'] = ['None',[0. for i in range(21)],[False for i in range(21)]] #type,values,flags
3843	SXYZ = []
3844	TXYZ = []
3845	rbObj['Torsions'] = []
3846	for i,xyz in enumerate(rbRes['rbXYZ']):
3847	SXYZ.append(G2mth.prodQVQ(QuatC,xyz))
3848	TXYZ.append(np.inner(Amat,rbAtoms[i]-Orig))
3849	for Oatm,Patm,x,Riders in rbRes['rbSeq']:
3850	VBR = SXYZ[Oatm]-SXYZ[Patm]
3851	VAR = SXYZ[Riders[0]]-SXYZ[Patm]
3852	VAC = TXYZ[Riders[0]]-TXYZ[Patm]
3853	QuatA,D = G2mth.makeQuat(VAR,VAC,VBR)
3854	ang = 180.*D/np.pi
3855	rbObj['Torsions'].append([ang,False])
3856	for ride in Riders:
3857	SXYZ[ride] = G2mth.prodQVQ(QuatA,SXYZ[ride]-SXYZ[Patm])+SXYZ[Patm]
3858	rbRes['useCount'] += 1
3859	RBObjs.append(rbObj)
3860	data['RBModels']['Residue'] = RBObjs
3861	for RBObj in RBObjs:
3862	newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0]
3863	for i,id in enumerate(RBObj['Ids']):
3864	data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
3865	finally:
3866	wx.EndBusyCursor()
3867	wx.CallAfter(FillRigidBodyGrid,True)
3868
3869	def OnRBRemoveAll(event):
3870	data['RBModels']['Residue'] = []
3871	data['RBModels']['Vector'] = []
3872	RBData = G2frame.PatternTree.GetItemPyData(
3873	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
3874	for RBType in ['Vector','Residue']:
3875	for rbId in RBData[RBType]:
3876	RBData[RBType][rbId]['useCount'] = 0
3877	FillRigidBodyGrid(True)
3878
3879	def OnGlobalResRBRef(event):
3880	RBObjs = data['RBModels']['Residue']
3881	names = ['Origin','Orient. angle','Full Orient.']
3882	nTor = 0
3883	for rbObj in RBObjs:
3884	nTor = max(nTor,len(rbObj['Torsions']))
3885	names += ['Torsion '+str(i) for i in range(nTor)]
3886	dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',names)
3887	if dlg.ShowModal() == wx.ID_OK:
3888	sel = dlg.GetSelections()
3889	parms = []
3890	for x in sel:
3891	parms.append(names[x])
3892	wx.BeginBusyCursor()
3893	try:
3894	for rbObj in RBObjs:
3895	if 'Origin' in parms:
3896	rbObj['Orig'][1] = True
3897	else:
3898	rbObj['Orig'][1] = False
3899	if 'Full Orient.' in parms:
3900	rbObj['Orient'][1] = 'AV'
3901	elif 'Orient. angle' in parms:
3902	rbObj['Orient'][1] = 'A'
3903	else:
3904	rbObj['Orient'][1] = ' '
3905	for i in range(len(rbObj['Torsions'])):
3906	if 'Torsion '+str(i) in parms:
3907	rbObj['Torsions'][i][1] = True
3908	else:
3909	rbObj['Torsions'][i][1] = False
3910	finally:
3911	wx.EndBusyCursor()
3912	FillRigidBodyGrid()
3913
3914
3915	################################################################################
3916	##### Pawley routines
3917	################################################################################
3918
3919	def FillPawleyReflectionsGrid():
3920	def KeyEditPawleyGrid(event):
3921	colList = G2frame.PawleyRefl.GetSelectedCols()
3922	PawleyPeaks = data['Pawley ref']
3923	if event.GetKeyCode() == wx.WXK_RETURN:
3924	event.Skip(True)
3925	elif event.GetKeyCode() == wx.WXK_CONTROL:
3926	event.Skip(True)
3927	elif event.GetKeyCode() == wx.WXK_SHIFT:
3928	event.Skip(True)
3929	elif colList:
3930	G2frame.PawleyRefl.ClearSelection()
3931	key = event.GetKeyCode()
3932	for col in colList:
3933	if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
3934	if key == 89: #'Y'
3935	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True
3936	elif key == 78: #'N'
3937	for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False
3938	FillPawleyReflectionsGrid()
3939
3940	# FillPawleyReflectionsGrid executable starts here
3941	G2frame.dataFrame.SetStatusText('')
3942	if 'Pawley ref' in data:
3943	PawleyPeaks = data['Pawley ref']
3944	rowLabels = []
3945	for i in range(len(PawleyPeaks)): rowLabels.append(str(i))
3946	colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)']
3947	Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \
3948	2*[wg.GRID_VALUE_FLOAT+':10,2',]
3949	PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
3950	G2frame.PawleyRefl.SetTable(PawleyTable, True)
3951	G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)
3952	for r in range(G2frame.PawleyRefl.GetNumberRows()):
3953	for c in range(G2frame.PawleyRefl.GetNumberCols()):
3954	if c in [5,6]:
3955	G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False)
3956	else:
3957	G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
3958	G2frame.PawleyRefl.SetMargins(0,0)
3959	G2frame.PawleyRefl.AutoSizeColumns(False)
3960	if G2frame.dataFrame.PhaseUserSize is None:
3961	G2frame.dataFrame.setSizePosLeft([500,300])
3962	else:
3963	G2frame.dataFrame.Update()
3964
3965	def OnPawleyLoad(event):
3966	generalData = data['General']
3967	dmin = generalData['Pawley dmin']
3968	cell = generalData['Cell'][1:7]
3969	A = G2lat.cell2A(cell)
3970	SGData = generalData['SGData']
3971	HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
3972	PawleyPeaks = []
3973	wx.BeginBusyCursor()
3974	try:
3975	for h,k,l,d in HKLd:
3976	ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2]
3977	if not ext:
3978	mul *= 2 #for powder multiplicity
3979	PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0])
3980	finally:
3981	wx.EndBusyCursor()
3982	data['Pawley ref'] = PawleyPeaks
3983	FillPawleyReflectionsGrid()
3984
3985	def OnPawleyEstimate(event):
3986	try:
3987	Refs = data['Pawley ref']
3988	Histograms = data['Histograms']
3989	except KeyError:
3990	print '** Error - no histograms defined for this phase **'
3991	return
3992	HistoNames = Histograms.keys()
3993	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
3994	xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1]
3995	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
3996	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters'))
3997	wave = G2mth.getWave(Inst)
3998	posCorr = Inst['Zero'][1]
3999	const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns
4000
4001	wx.BeginBusyCursor()
4002	try:
4003	for ref in Refs:
4004	pos = 2.0asind(wave/(2.0ref[4]))
4005	if 'Bragg' in Sample['Type']:
4006	pos -= const(4.Sample['Shift'][0]*cosd(pos/2.0)+ \
4007	Sample['Transparency'][0]sind(pos)100.0) #trans(=1/mueff) in cm
4008	else: #Debye-Scherrer - simple but maybe not right
4009	pos -= const(Sample['DisplaceX'][0]cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
4010	indx = np.searchsorted(xdata[0],pos)
4011	try:
4012	FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
4013	dx = xdata[0][indx+1]-xdata[0][indx]
4014	ref[6] = FWHM(xdata[1][indx]-xdata[4][indx])cosd(pos/2.)**3/dx
4015	Lorenz = 1./(2.sind(xdata[0][indx]/2.)2cosd(xdata[0][indx]/2.)) #Lorentz correction
4016	pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
4017	ref[6] /= (Lorenzpolaref[3])
4018	except IndexError:
4019	pass
4020	finally:
4021	wx.EndBusyCursor()
4022	FillPawleyReflectionsGrid()
4023
4024	def OnPawleyUpdate(event):
4025	try:
4026	Refs = data['Pawley ref']
4027	Histograms = data['Histograms']
4028	except KeyError:
4029	print '** Error - no histograms defined for this phase **'
4030	return
4031	HistoNames = Histograms.keys()
4032	PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0])
4033	refData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))[PhaseName]
4034
4035	wx.BeginBusyCursor()
4036	try:
4037	for iref,ref in enumerate(Refs):
4038	try:
4039	if refData[iref][9] < 0.:
4040	ref[6] = abs(refData[iref][9])
4041	ref[7] = 1.0
4042	except IndexError:
4043	pass
4044	finally:
4045	wx.EndBusyCursor()
4046	FillPawleyReflectionsGrid()
4047
4048	def OnPawleyDelete(event): #doesn't work
4049	dlg = wx.MessageDialog(G2frame,'Do you really want to delete selected Pawley reflections?','Delete',
4050	wx.YES_NO \| wx.ICON_QUESTION)
4051	try:
4052	result = dlg.ShowModal()
4053	if result == wx.ID_YES:
4054	Refs = data['Pawley ref']
4055	Ind = G2frame.PawleyRefl.GetSelectedRows()
4056	Ind.sort()
4057	Ind.reverse()
4058	for ind in Ind:
4059	Refs = np.delete(Refs,ind,0)
4060	data['Pawley ref'] = Refs
4061	FillPawleyReflectionsGrid()
4062	finally:
4063	dlg.Destroy()
4064
4065	################################################################################
4066	##### Fourier routines
4067	################################################################################
4068
4069	def FillMapPeaksGrid():
4070
4071	def RowSelect(event):
4072	r,c = event.GetRow(),event.GetCol()
4073	if r < 0 and c < 0:
4074	if MapPeaks.IsSelection():
4075	MapPeaks.ClearSelection()
4076	else:
4077	for row in range(MapPeaks.GetNumberRows()):
4078	MapPeaks.SelectRow(row,True)
4079
4080	elif c < 0: #only row clicks
4081	if event.ControlDown():
4082	if r in MapPeaks.GetSelectedRows():
4083	MapPeaks.DeselectRow(r)
4084	else:
4085	MapPeaks.SelectRow(r,True)
4086	elif event.ShiftDown():
4087	indxs = MapPeaks.GetSelectedRows()
4088	MapPeaks.ClearSelection()
4089	ibeg = 0
4090	if indxs:
4091	ibeg = indxs[-1]
4092	for row in range(ibeg,r+1):
4093	MapPeaks.SelectRow(row,True)
4094	else:
4095	MapPeaks.ClearSelection()
4096	MapPeaks.SelectRow(r,True)
4097	elif r < 0: #a column pick
4098	mapPeaks = data['Map Peaks']
4099	c = event.GetCol()
4100	if colLabels[c] == 'mag':
4101	mapPeaks = G2mth.sortArray(mapPeaks,c,reverse=True)
4102	elif colLabels[c] in ['x','y','z','dzero']:
4103	mapPeaks = G2mth.sortArray(mapPeaks,c)
4104	else:
4105	return
4106	data['Map Peaks'] = mapPeaks
4107	wx.CallAfter(FillMapPeaksGrid)
4108	G2plt.PlotStructure(G2frame,data)
4109
4110	if G2frame.dataFrame.PhaseUserSize is None:
4111	G2frame.dataFrame.setSizePosLeft([450,300])
4112	else:
4113	G2frame.dataFrame.Update()
4114	G2frame.dataFrame.SetStatusText('')
4115	if 'Map Peaks' in data:
4116	G2frame.dataFrame.SetStatusText('Select mag or dzero columns to sort')
4117	mapPeaks = data['Map Peaks']
4118	rowLabels = []
4119	for i in range(len(mapPeaks)): rowLabels.append(str(i))
4120	colLabels = ['mag','x','y','z','dzero']
4121	Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
4122	G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
4123	MapPeaks.SetTable(G2frame.MapPeaksTable, True)
4124	MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
4125	for r in range(MapPeaks.GetNumberRows()):
4126	for c in range(MapPeaks.GetNumberCols()):
4127	MapPeaks.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
4128	MapPeaks.SetMargins(0,0)
4129	MapPeaks.AutoSizeColumns(False)
4130
4131	def OnPeaksMove(event):
4132	if 'Map Peaks' in data:
4133	mapPeaks = np.array(data['Map Peaks'])
4134	peakMax = np.max(mapPeaks.T[0])
4135	Ind = MapPeaks.GetSelectedRows()
4136	for ind in Ind:
4137	mag,x,y,z,d = mapPeaks[ind]
4138	AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
4139
4140	def OnPeaksClear(event):
4141	data['Map Peaks'] = []
4142	�