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source: trunk/GSASIIgrid.py @ 1840

Last change on this file since 1840 was 1840, checked in by vondreele, 8 years ago
Add an export routine (NB: not in exports!) for Unit Cell results as csv file (request by Angus Lawson)
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 152.6 KB

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1	# -- coding: utf-8 --
2	#GSASIIgrid - data display routines
3	########### SVN repository information ###################
4	# $Date: 2015-05-07 16:40:53 +0000 (Thu, 07 May 2015) $
5	# $Author: vondreele $
6	# $Revision: 1840 $
7	# $URL: trunk/GSASIIgrid.py $
8	# $Id: GSASIIgrid.py 1840 2015-05-07 16:40:53Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIgrid: Basic GUI routines
12	--------------------------------
13
14	'''
15	import wx
16	import wx.grid as wg
17	#import wx.wizard as wz
18	#import wx.aui
19	import wx.lib.scrolledpanel as wxscroll
20	import time
21	import copy
22	import cPickle
23	import sys
24	import os
25	import numpy as np
26	import numpy.ma as ma
27	import scipy.optimize as so
28	import GSASIIpath
29	GSASIIpath.SetVersionNumber("$Revision: 1840 $")
30	import GSASIImath as G2mth
31	import GSASIIIO as G2IO
32	import GSASIIstrIO as G2stIO
33	import GSASIIlattice as G2lat
34	import GSASIIplot as G2plt
35	import GSASIIpwdGUI as G2pdG
36	import GSASIIimgGUI as G2imG
37	import GSASIIphsGUI as G2phG
38	import GSASIIspc as G2spc
39	import GSASIImapvars as G2mv
40	import GSASIIconstrGUI as G2cnstG
41	import GSASIIrestrGUI as G2restG
42	import GSASIIpy3 as G2py3
43	import GSASIIobj as G2obj
44	import GSASIIexprGUI as G2exG
45	import GSASIIlog as log
46	import GSASIIctrls as G2G
47
48	# trig functions in degrees
49	sind = lambda x: np.sin(x*np.pi/180.)
50	tand = lambda x: np.tan(x*np.pi/180.)
51	cosd = lambda x: np.cos(x*np.pi/180.)
52
53	# Define a short name for convenience
54	WACV = wx.ALIGN_CENTER_VERTICAL
55
56	[ wxID_FOURCALC, wxID_FOURSEARCH, wxID_FOURCLEAR, wxID_PEAKSMOVE, wxID_PEAKSCLEAR,
57	wxID_CHARGEFLIP, wxID_PEAKSUNIQUE, wxID_PEAKSDELETE, wxID_PEAKSDA,
58	wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT, wxID_FINDEQVPEAKS,wxID_SHOWBONDS,wxID_MULTIMCSA,
59	wxID_SINGLEMCSA, wxID_4DMAPCOMPUTE,wxID_4DCHARGEFLIP,
60	] = [wx.NewId() for item in range(17)]
61
62	[ wxID_PWDRADD, wxID_HKLFADD, wxID_PWDANALYSIS, wxID_PWDCOPY, wxID_PLOTCTRLCOPY,
63	wxID_DATADELETE,wxID_DATACOPY,wxID_DATACOPYFLAGS,wxID_DATASELCOPY,
64	] = [wx.NewId() for item in range(9)]
65
66	[ wxID_ATOMSEDITADD, wxID_ATOMSEDITINSERT, wxID_ATOMSEDITDELETE, wxID_ATOMSREFINE,
67	wxID_ATOMSMODIFY, wxID_ATOMSTRANSFORM, wxID_ATOMSVIEWADD, wxID_ATOMVIEWINSERT,
68	wxID_RELOADDRAWATOMS,wxID_ATOMSDISAGL,wxID_ATOMMOVE,wxID_MAKEMOLECULE,
69	wxID_ASSIGNATMS2RB,wxID_ATOMSPDISAGL, wxID_ISODISP,
70	] = [wx.NewId() for item in range(15)]
71
72	[ wxID_DRAWATOMSTYLE, wxID_DRAWATOMLABEL, wxID_DRAWATOMCOLOR, wxID_DRAWATOMRESETCOLOR,
73	wxID_DRAWVIEWPOINT, wxID_DRAWTRANSFORM, wxID_DRAWDELETE, wxID_DRAWFILLCELL,
74	wxID_DRAWADDEQUIV, wxID_DRAWFILLCOORD, wxID_DRAWDISAGLTOR, wxID_DRAWPLANE,
75	wxID_DRAWDISTVP,
76	] = [wx.NewId() for item in range(13)]
77
78	[ wxID_DRAWRESTRBOND, wxID_DRAWRESTRANGLE, wxID_DRAWRESTRPLANE, wxID_DRAWRESTRCHIRAL,
79	] = [wx.NewId() for item in range(4)]
80
81	[ wxID_ADDMCSAATOM,wxID_ADDMCSARB,wxID_CLEARMCSARB,wxID_MOVEMCSA,wxID_MCSACLEARRESULTS,
82	] = [wx.NewId() for item in range(5)]
83
84	[ wxID_CLEARTEXTURE,wxID_REFINETEXTURE,
85	] = [wx.NewId() for item in range(2)]
86
87	[ wxID_PAWLEYLOAD, wxID_PAWLEYESTIMATE, wxID_PAWLEYUPDATE,
88	] = [wx.NewId() for item in range(3)]
89
90	[ wxID_IMCALIBRATE,wxID_IMRECALIBRATE,wxID_IMINTEGRATE, wxID_IMCLEARCALIB,
91	wxID_IMCOPYCONTROLS, wxID_INTEGRATEALL, wxID_IMSAVECONTROLS, wxID_IMLOADCONTROLS,
92	] = [wx.NewId() for item in range(8)]
93
94	[ wxID_MASKCOPY, wxID_MASKSAVE, wxID_MASKLOAD, wxID_NEWMASKSPOT,wxID_NEWMASKARC,wxID_NEWMASKRING,
95	wxID_NEWMASKFRAME, wxID_NEWMASKPOLY, wxID_MASKLOADNOT,
96	] = [wx.NewId() for item in range(9)]
97
98	[ wxID_STRSTACOPY, wxID_STRSTAFIT, wxID_STRSTASAVE, wxID_STRSTALOAD,wxID_STRSTSAMPLE,
99	wxID_APPENDDZERO,wxID_STRSTAALLFIT,wxID_UPDATEDZERO,
100	] = [wx.NewId() for item in range(8)]
101
102	[ wxID_BACKCOPY,wxID_LIMITCOPY, wxID_SAMPLECOPY, wxID_SAMPLECOPYSOME, wxID_BACKFLAGCOPY, wxID_SAMPLEFLAGCOPY,
103	wxID_SAMPLESAVE, wxID_SAMPLELOAD,wxID_ADDEXCLREGION,wxID_SETSCALE,wxID_SAMPLE1VAL,wxID_ALLSAMPLELOAD,
104	wxID_PEAKSMOVE,
105	] = [wx.NewId() for item in range(13)]
106
107	[ wxID_INSTPRMRESET,wxID_CHANGEWAVETYPE,wxID_INSTCOPY, wxID_INSTFLAGCOPY, wxID_INSTLOAD,
108	wxID_INSTSAVE, wxID_INST1VAL, wxID_INSTCALIB,
109	] = [wx.NewId() for item in range(8)]
110
111	[ wxID_UNDO,wxID_LSQPEAKFIT,wxID_LSQONECYCLE,wxID_RESETSIGGAM,wxID_CLEARPEAKS,wxID_AUTOSEARCH,
112	wxID_PEAKSCOPY, wxID_SEQPEAKFIT,
113	] = [wx.NewId() for item in range(8)]
114
115	[ wxID_INDXRELOAD, wxID_INDEXPEAKS, wxID_REFINECELL, wxID_COPYCELL, wxID_MAKENEWPHASE,
116	wxID_EXPORTCELLS,
117	] = [wx.NewId() for item in range(6)]
118
119	[ wxID_CONSTRAINTADD,wxID_EQUIVADD,wxID_HOLDADD,wxID_FUNCTADD,
120	wxID_CONSPHASE, wxID_CONSHIST, wxID_CONSHAP, wxID_CONSGLOBAL,
121	] = [wx.NewId() for item in range(8)]
122
123	[ wxID_RESTRAINTADD, wxID_RESTSELPHASE,wxID_RESTDELETE, wxID_RESRCHANGEVAL,
124	wxID_RESTCHANGEESD,wxID_AARESTRAINTADD,wxID_AARESTRAINTPLOT,
125	] = [wx.NewId() for item in range(7)]
126
127	[ wxID_RIGIDBODYADD,wxID_DRAWDEFINERB,wxID_RIGIDBODYIMPORT,wxID_RESIDUETORSSEQ,
128	wxID_AUTOFINDRESRB,wxID_GLOBALRESREFINE,wxID_RBREMOVEALL,wxID_COPYRBPARMS,
129	wxID_GLOBALTHERM,wxID_VECTORBODYADD
130	] = [wx.NewId() for item in range(10)]
131
132	[ wxID_RENAMESEQSEL,wxID_SAVESEQSEL,wxID_SAVESEQSELCSV,wxID_SAVESEQCSV,wxID_PLOTSEQSEL,
133	wxID_ORGSEQSEL,wxADDSEQVAR,wxDELSEQVAR,wxEDITSEQVAR,wxCOPYPARFIT,wxID_AVESEQSEL,
134	wxADDPARFIT,wxDELPARFIT,wxEDITPARFIT,wxDOPARFIT,
135	] = [wx.NewId() for item in range(15)]
136
137	[ wxID_MODELCOPY,wxID_MODELFIT,wxID_MODELADD,wxID_ELEMENTADD,wxID_ELEMENTDELETE,
138	wxID_ADDSUBSTANCE,wxID_LOADSUBSTANCE,wxID_DELETESUBSTANCE,wxID_COPYSUBSTANCE,
139	wxID_MODELUNDO,wxID_MODELFITALL,wxID_MODELCOPYFLAGS,
140	] = [wx.NewId() for item in range(12)]
141
142	[ wxID_SELECTPHASE,wxID_PWDHKLPLOT,wxID_PWD3DHKLPLOT,wxID_3DALLHKLPLOT,
143	] = [wx.NewId() for item in range(4)]
144
145	[ wxID_PDFCOPYCONTROLS, wxID_PDFSAVECONTROLS, wxID_PDFLOADCONTROLS,
146	wxID_PDFCOMPUTE, wxID_PDFCOMPUTEALL, wxID_PDFADDELEMENT, wxID_PDFDELELEMENT,
147	] = [wx.NewId() for item in range(7)]
148
149	[ wxID_MCRON,wxID_MCRLIST,wxID_MCRSAVE,wxID_MCRPLAY,
150	] = [wx.NewId() for item in range(4)]
151
152	VERY_LIGHT_GREY = wx.Colour(235,235,235)
153
154	# Aliases for Classes/Functions moved to GSASIIctrls, all should be tracked down but leaving as a reminder
155	#SingleFloatDialog = G2G.SingleFloatDialog
156	#SingleStringDialog = G2G.SingleStringDialog
157	#MultiStringDialog = G2G.MultiStringDialog
158	#G2ColumnIDDialog = G2G.G2ColumnIDDialog
159	#ItemSelector = G2G.ItemSelector
160	#HorizontalLine = G2G.HorizontalLine
161	#G2LoggedButton = G2G.G2LoggedButton
162	#EnumSelector = G2G.EnumSelector
163	#G2ChoiceButton = G2G.G2ChoiceButton
164	#GSGrid = G2G.GSGrid
165	#Table = G2G.Table
166	#GridFractionEditor = G2G.GridFractionEditor
167	#GSNoteBook = G2G.GSNoteBook
168
169	# Should SGMessageBox, SymOpDialog, DisAglDialog be moved?
170
171	################################################################################
172	#### GSAS-II class definitions
173	################################################################################
174
175	class SGMessageBox(wx.Dialog):
176	''' Special version of MessageBox that displays space group & super space group text
177	in two blocks
178	'''
179	def __init__(self,parent,title,text,table,):
180	wx.Dialog.__init__(self,parent,wx.ID_ANY,title,pos=wx.DefaultPosition,
181	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER)
182	self.text=text
183	self.table = table
184	self.panel = wx.Panel(self)
185	mainSizer = wx.BoxSizer(wx.VERTICAL)
186	mainSizer.Add((0,10))
187	for line in text:
188	mainSizer.Add(wx.StaticText(self.panel,label=' %s '%(line)),0,WACV)
189	ncol = self.table[0].count(',')+1
190	tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
191	for j,item in enumerate(self.table):
192	num,flds = item.split(')')
193	tableSizer.Add(wx.StaticText(self.panel,label=' %s '%(num+')')),0,WACV\|wx.ALIGN_LEFT)
194	flds = flds.replace(' ','').split(',')
195	for i,fld in enumerate(flds):
196	if i < ncol-1:
197	tableSizer.Add(wx.StaticText(self.panel,label='%s, '%(fld)),0,WACV\|wx.ALIGN_RIGHT)
198	else:
199	tableSizer.Add(wx.StaticText(self.panel,label='%s'%(fld)),0,WACV\|wx.ALIGN_RIGHT)
200	if not j%2:
201	tableSizer.Add((20,0))
202	mainSizer.Add(tableSizer,0,wx.ALIGN_LEFT)
203	btnsizer = wx.StdDialogButtonSizer()
204	OKbtn = wx.Button(self.panel, wx.ID_OK)
205	OKbtn.SetDefault()
206	btnsizer.AddButton(OKbtn)
207	btnsizer.Realize()
208	mainSizer.Add((0,10))
209	mainSizer.Add(btnsizer,0,wx.ALIGN_CENTER)
210	self.panel.SetSizer(mainSizer)
211	self.panel.Fit()
212	self.Fit()
213	size = self.GetSize()
214	self.SetSize([size[0]+20,size[1]])
215
216	def Show(self):
217	'''Use this method after creating the dialog to post it
218	'''
219	self.ShowModal()
220	return
221
222	################################################################################
223	class SymOpDialog(wx.Dialog):
224	'''Class to select a symmetry operator
225	'''
226	def __init__(self,parent,SGData,New=True,ForceUnit=False):
227	wx.Dialog.__init__(self,parent,-1,'Select symmetry operator',
228	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
229	panel = wx.Panel(self)
230	self.SGData = SGData
231	self.New = New
232	self.Force = ForceUnit
233	self.OpSelected = [0,0,0,[0,0,0],False,False]
234	mainSizer = wx.BoxSizer(wx.VERTICAL)
235	if ForceUnit:
236	choice = ['No','Yes']
237	self.force = wx.RadioBox(panel,-1,'Force to unit cell?',choices=choice)
238	self.force.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
239	mainSizer.Add(self.force,0,WACV)
240	mainSizer.Add((5,5),0)
241	if SGData['SGInv']:
242	choice = ['No','Yes']
243	self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice)
244	self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
245	mainSizer.Add(self.inv,0,WACV)
246	mainSizer.Add((5,5),0)
247	if SGData['SGLatt'] != 'P':
248	LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';')
249	self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp)
250	self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
251	mainSizer.Add(self.latt,0,WACV)
252	mainSizer.Add((5,5),0)
253	if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']:
254	Ncol = 2
255	else:
256	Ncol = 3
257	OpList = []
258	for Opr in SGData['SGOps']:
259	OpList.append(G2spc.MT2text(Opr))
260	self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList,
261	majorDimension=Ncol)
262	self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
263	mainSizer.Add(self.oprs,0,WACV)
264	mainSizer.Add((5,5),0)
265	mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,WACV)
266	mainSizer.Add((5,5),0)
267	cellSizer = wx.BoxSizer(wx.HORIZONTAL)
268	cellSizer.Add((5,0),0)
269	cellName = ['X','Y','Z']
270	self.cell = []
271	for i in range(3):
272	self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20)))
273	self.cell[-1].SetRange(-3,3)
274	self.cell[-1].SetValue(0)
275	self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect)
276	cellSizer.Add(self.cell[-1],0,WACV)
277	mainSizer.Add(cellSizer,0,)
278	if self.New:
279	choice = ['No','Yes']
280	self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice)
281	self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect)
282	mainSizer.Add(self.new,0,WACV)
283	mainSizer.Add((5,5),0)
284
285	OkBtn = wx.Button(panel,-1,"Ok")
286	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
287	cancelBtn = wx.Button(panel,-1,"Cancel")
288	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
289	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
290	btnSizer.Add((20,20),1)
291	btnSizer.Add(OkBtn)
292	btnSizer.Add((20,20),1)
293	btnSizer.Add(cancelBtn)
294	btnSizer.Add((20,20),1)
295
296	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
297	panel.SetSizer(mainSizer)
298	panel.Fit()
299	self.Fit()
300
301	def OnOpSelect(self,event):
302	if self.SGData['SGInv']:
303	self.OpSelected[0] = self.inv.GetSelection()
304	if self.SGData['SGLatt'] != 'P':
305	self.OpSelected[1] = self.latt.GetSelection()
306	self.OpSelected[2] = self.oprs.GetSelection()
307	for i in range(3):
308	self.OpSelected[3][i] = float(self.cell[i].GetValue())
309	if self.New:
310	self.OpSelected[4] = self.new.GetSelection()
311	if self.Force:
312	self.OpSelected[5] = self.force.GetSelection()
313
314	def GetSelection(self):
315	return self.OpSelected
316
317	def OnOk(self,event):
318	parent = self.GetParent()
319	parent.Raise()
320	self.EndModal(wx.ID_OK)
321
322	def OnCancel(self,event):
323	parent = self.GetParent()
324	parent.Raise()
325	self.EndModal(wx.ID_CANCEL)
326
327	class DisAglDialog(wx.Dialog):
328	'''Distance/Angle Controls input dialog. After
329	:meth:`ShowModal` returns, the results are found in
330	dict :attr:`self.data`, which is accessed using :meth:`GetData`.
331
332	:param wx.Frame parent: reference to parent frame (or None)
333	:param dict data: a dict containing the current
334	search ranges or an empty dict, which causes default values
335	to be used.
336	Will be used to set element `DisAglCtls` in
337	:ref:`Phase Tree Item <Phase_table>`
338	:param dict default: A dict containing the default
339	search ranges for each element.
340	'''
341	def __init__(self,parent,data,default):
342	wx.Dialog.__init__(self,parent,wx.ID_ANY,
343	'Distance Angle Controls',
344	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
345	self.default = default
346	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
347	self._default(data,self.default)
348	self.Draw(self.data)
349
350	def _default(self,data,default):
351	'''Set starting values for the search values, either from
352	the input array or from defaults, if input is null
353	'''
354	if data:
355	self.data = copy.deepcopy(data) # don't mess with originals
356	else:
357	self.data = {}
358	self.data['Name'] = default['Name']
359	self.data['Factors'] = [0.85,0.85]
360	self.data['AtomTypes'] = default['AtomTypes']
361	self.data['BondRadii'] = default['BondRadii'][:]
362	self.data['AngleRadii'] = default['AngleRadii'][:]
363
364	def Draw(self,data):
365	'''Creates the contents of the dialog. Normally called
366	by :meth:`__init__`.
367	'''
368	self.panel.Destroy()
369	self.panel = wx.Panel(self)
370	mainSizer = wx.BoxSizer(wx.VERTICAL)
371	mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']),
372	0,WACV\|wx.LEFT,10)
373	mainSizer.Add((10,10),1)
374
375	radiiSizer = wx.FlexGridSizer(0,3,5,5)
376	radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,WACV)
377	radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,WACV)
378	radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,WACV)
379	self.objList = {}
380	for id,item in enumerate(self.data['AtomTypes']):
381	radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,WACV)
382	bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER)
383	self.objList[bRadii.GetId()] = ['BondRadii',id]
384	bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
385	bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
386	radiiSizer.Add(bRadii,0,WACV)
387	aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER)
388	self.objList[aRadii.GetId()] = ['AngleRadii',id]
389	aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
390	aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
391	radiiSizer.Add(aRadii,0,WACV)
392	mainSizer.Add(radiiSizer,0,wx.EXPAND)
393	factorSizer = wx.FlexGridSizer(0,2,5,5)
394	Names = ['Bond','Angle']
395	for i,name in enumerate(Names):
396	factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,WACV)
397	bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER)
398	self.objList[bondFact.GetId()] = ['Factors',i]
399	bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal)
400	bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal)
401	factorSizer.Add(bondFact)
402	mainSizer.Add(factorSizer,0,wx.EXPAND)
403
404	OkBtn = wx.Button(self.panel,-1,"Ok")
405	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
406	ResetBtn = wx.Button(self.panel,-1,'Reset')
407	ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset)
408	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
409	btnSizer.Add((20,20),1)
410	btnSizer.Add(OkBtn)
411	btnSizer.Add(ResetBtn)
412	btnSizer.Add((20,20),1)
413	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
414	self.panel.SetSizer(mainSizer)
415	self.panel.Fit()
416	self.Fit()
417
418	def OnRadiiVal(self,event):
419	Obj = event.GetEventObject()
420	item = self.objList[Obj.GetId()]
421	try:
422	self.data[item[0]][item[1]] = float(Obj.GetValue())
423	except ValueError:
424	pass
425	Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error
426
427	def GetData(self):
428	'Returns the values from the dialog'
429	return self.data
430
431	def OnOk(self,event):
432	'Called when the OK button is pressed'
433	parent = self.GetParent()
434	parent.Raise()
435	self.EndModal(wx.ID_OK)
436
437	def OnReset(self,event):
438	'Called when the Reset button is pressed'
439	data = {}
440	self._default(data,self.default)
441	self.Draw(self.data)
442
443	################################################################################
444	class ShowLSParms(wx.Dialog):
445	'''Create frame to show least-squares parameters
446	'''
447	def __init__(self,parent,title,parmDict,varyList,fullVaryList,
448	size=(300,430)):
449	wx.Dialog.__init__(self,parent,wx.ID_ANY,title,size=size,
450	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER)
451	mainSizer = wx.BoxSizer(wx.VERTICAL)
452
453	panel = wxscroll.ScrolledPanel(
454	self, wx.ID_ANY,
455	#size=size,
456	style = wx.TAB_TRAVERSAL\|wx.SUNKEN_BORDER)
457	num = len(varyList)
458	mainSizer.Add(wx.StaticText(self,wx.ID_ANY,'Number of refined variables: '+str(num)))
459	if len(varyList) != len(fullVaryList):
460	num = len(fullVaryList) - len(varyList)
461	mainSizer.Add(wx.StaticText(self,wx.ID_ANY,' + '+str(num)+' parameters are varied via constraints'))
462	subSizer = wx.FlexGridSizer(cols=4,hgap=2,vgap=2)
463	parmNames = parmDict.keys()
464	parmNames.sort()
465	subSizer.Add((-1,-1))
466	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,'Parameter name '))
467	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,'refine?'))
468	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,'value'),0,wx.ALIGN_RIGHT)
469	explainRefine = False
470	for name in parmNames:
471	# skip entries without numerical values
472	if isinstance(parmDict[name],basestring): continue
473	try:
474	value = G2py3.FormatSigFigs(parmDict[name])
475	except TypeError:
476	value = str(parmDict[name])+' -?' # unexpected
477	#continue
478	v = G2obj.getVarDescr(name)
479	if v is None or v[-1] is None:
480	subSizer.Add((-1,-1))
481	else:
482	ch = G2G.HelpButton(panel,G2obj.fmtVarDescr(name))
483	subSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|WACV\|wx.ALIGN_CENTER,1)
484	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,str(name)))
485	if name in varyList:
486	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,'R'))
487	elif name in fullVaryList:
488	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,'C'))
489	explainRefine = True
490	else:
491	subSizer.Add((-1,-1))
492	subSizer.Add(wx.StaticText(panel,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
493
494	# finish up ScrolledPanel
495	panel.SetSizer(subSizer)
496	panel.SetAutoLayout(1)
497	panel.SetupScrolling()
498	mainSizer.Add(panel,1, wx.ALL\|wx.EXPAND,1)
499
500	if explainRefine:
501	mainSizer.Add(
502	wx.StaticText(self,wx.ID_ANY,
503	'"R" indicates a refined variable\n'+
504	'"C" indicates generated from a constraint'
505	),
506	0, wx.ALL,0)
507	# make OK button
508	btnsizer = wx.BoxSizer(wx.HORIZONTAL)
509	btn = wx.Button(self, wx.ID_CLOSE,"Close")
510	btn.Bind(wx.EVT_BUTTON,self._onClose)
511	btnsizer.Add(btn)
512	mainSizer.Add(btnsizer, 0, wx.ALIGN_CENTER\|wx.ALL, 5)
513	# Allow window to be enlarged but not made smaller
514	self.SetSizer(mainSizer)
515	self.SetMinSize(self.GetSize())
516
517	def _onClose(self,event):
518	self.EndModal(wx.ID_CANCEL)
519
520	################################################################################
521	class DataFrame(wx.Frame):
522	'''Create the data item window and all the entries in menus used in
523	that window. For Linux and windows, the menu entries are created for the
524	current data item window, but in the Mac the menu is accessed from all
525	windows. This means that a different menu is posted depending on which
526	data item is posted. On the Mac, all the menus contain the data tree menu
527	items, but additional menus are added specific to the data item.
528
529	Note that while the menus are created here,
530	the binding for the menus is done later in various GSASII*GUI modules,
531	where the functions to be called are defined.
532	'''
533	def Bind(self,eventtype,handler,args,*kwargs):
534	'''Override the Bind() function: on the Mac the binding is to
535	the main window, so that menus operate with any window on top.
536	For other platforms, either wrap calls that will be logged
537	or call the default wx.Frame Bind() to bind to the menu item directly.
538
539	Note that bindings can be made to objects by Id or by direct reference to the
540	object. As a convention, when bindings are to objects, they are not logged
541	but when bindings are by Id, they are logged.
542	'''
543	if sys.platform == "darwin": # mac
544	self.G2frame.Bind(eventtype,handler,args,*kwargs)
545	return
546	if eventtype == wx.EVT_MENU and 'id' in kwargs:
547	menulabels = log.SaveMenuCommand(kwargs['id'],self.G2frame,handler)
548	if menulabels:
549	#print 'intercepting bind for',handler,menulabels,kwargs['id']
550	wx.Frame.Bind(self,eventtype,self.G2frame.MenuBinding,args,*kwargs)
551	return
552	wx.Frame.Bind(self,eventtype,handler,args,*kwargs)
553
554	def PrefillDataMenu(self,menu,helpType,helpLbl=None,empty=False):
555	'''Create the "standard" part of data frame menus. Note that on Linux and
556	Windows nothing happens here. On Mac, this menu duplicates the
557	tree menu, but adds an extra help command for the data item and a separator.
558	'''
559	self.datamenu = menu
560	self.G2frame.dataMenuBars.append(menu)
561	self.helpType = helpType
562	self.helpLbl = helpLbl
563	if sys.platform == "darwin": # mac
564	self.G2frame.FillMainMenu(menu) # add the data tree menu items
565	if not empty:
566	menu.Append(wx.Menu(title=''),title='\|') # add a separator
567
568	def PostfillDataMenu(self,empty=False):
569	'''Create the "standard" part of data frame menus. Note that on Linux and
570	Windows, this is the standard help Menu. On Mac, this menu duplicates the
571	tree menu, but adds an extra help command for the data item and a separator.
572	'''
573	menu = self.datamenu
574	helpType = self.helpType
575	helpLbl = self.helpLbl
576	if sys.platform == "darwin": # mac
577	if not empty:
578	menu.Append(wx.Menu(title=''),title='\|') # add another separator
579	menu.Append(G2G.AddHelp(self.G2frame,helpType=helpType, helpLbl=helpLbl),
580	title='&Help')
581	else: # other
582	menu.Append(menu=G2G.MyHelp(self,helpType=helpType, helpLbl=helpLbl),
583	title='&Help')
584
585	def _init_menus(self):
586	'define all GSAS-II data frame menus'
587
588	# for use where no menu or data frame help is provided
589	self.BlankMenu = wx.MenuBar()
590
591	# Controls
592	self.ControlsMenu = wx.MenuBar()
593	self.PrefillDataMenu(self.ControlsMenu,helpType='Controls',empty=True)
594	self.PostfillDataMenu(empty=True)
595
596	# Notebook
597	self.DataNotebookMenu = wx.MenuBar()
598	self.PrefillDataMenu(self.DataNotebookMenu,helpType='Notebook',empty=True)
599	self.PostfillDataMenu(empty=True)
600
601	# Comments
602	self.DataCommentsMenu = wx.MenuBar()
603	self.PrefillDataMenu(self.DataCommentsMenu,helpType='Comments',empty=True)
604	self.PostfillDataMenu(empty=True)
605
606	# Constraints - something amiss here - get weird wx C++ error after refine!
607	self.ConstraintMenu = wx.MenuBar()
608	self.PrefillDataMenu(self.ConstraintMenu,helpType='Constraints')
609	self.ConstraintTab = wx.Menu(title='')
610	self.ConstraintMenu.Append(menu=self.ConstraintTab, title='Select tab')
611	for id,txt in (
612	(wxID_CONSPHASE,'Phase'),
613	(wxID_CONSHAP,'Histogram/Phase'),
614	(wxID_CONSHIST,'Histogram'),
615	(wxID_CONSGLOBAL,'Global')):
616	self.ConstraintTab.Append(
617	id=id, kind=wx.ITEM_NORMAL,text=txt,
618	help='Select '+txt+' constraint editing tab')
619	self.ConstraintEdit = wx.Menu(title='')
620	self.ConstraintMenu.Append(menu=self.ConstraintEdit, title='Edit')
621	self.ConstraintEdit.Append(id=wxID_HOLDADD, kind=wx.ITEM_NORMAL,text='Add hold',
622	help='Add hold on a parameter value')
623	self.ConstraintEdit.Append(id=wxID_EQUIVADD, kind=wx.ITEM_NORMAL,text='Add equivalence',
624	help='Add equivalence between parameter values')
625	self.ConstraintEdit.Append(id=wxID_CONSTRAINTADD, kind=wx.ITEM_NORMAL,text='Add constraint',
626	help='Add constraint on parameter values')
627	self.ConstraintEdit.Append(id=wxID_FUNCTADD, kind=wx.ITEM_NORMAL,text='Add New Var',
628	help='Add variable composed of existing parameter')
629	self.PostfillDataMenu()
630
631	# item = self.ConstraintEdit.Append(id=wx.ID_ANY,kind=wx.ITEM_NORMAL,text='Update GUI')
632	# def UpdateGSASIIconstrGUI(event):
633	# import GSASIIconstrGUI
634	# reload(GSASIIconstrGUI)
635	# import GSASIIobj
636	# reload(GSASIIobj)
637	# self.Bind(wx.EVT_MENU,UpdateGSASIIconstrGUI,id=item.GetId())
638
639	# Rigid bodies
640	self.RigidBodyMenu = wx.MenuBar()
641	self.PrefillDataMenu(self.RigidBodyMenu,helpType='Rigid bodies')
642	self.ResidueRBMenu = wx.Menu(title='')
643	self.ResidueRBMenu.Append(id=wxID_RIGIDBODYIMPORT, kind=wx.ITEM_NORMAL,text='Import XYZ',
644	help='Import rigid body XYZ from file')
645	self.ResidueRBMenu.Append(id=wxID_RESIDUETORSSEQ, kind=wx.ITEM_NORMAL,text='Define sequence',
646	help='Define torsion sequence')
647	self.ResidueRBMenu.Append(id=wxID_RIGIDBODYADD, kind=wx.ITEM_NORMAL,text='Import residues',
648	help='Import residue rigid bodies from macro file')
649	self.RigidBodyMenu.Append(menu=self.ResidueRBMenu, title='Edit Body')
650	self.PostfillDataMenu()
651
652	self.VectorBodyMenu = wx.MenuBar()
653	self.PrefillDataMenu(self.VectorBodyMenu,helpType='Vector rigid bodies')
654	self.VectorRBEdit = wx.Menu(title='')
655	self.VectorRBEdit.Append(id=wxID_VECTORBODYADD, kind=wx.ITEM_NORMAL,text='Add rigid body',
656	help='Add vector rigid body')
657	self.VectorBodyMenu.Append(menu=self.VectorRBEdit, title='Edit Vector Body')
658	self.PostfillDataMenu()
659
660
661	# Restraints
662	self.RestraintTab = wx.Menu(title='')
663	self.RestraintEdit = wx.Menu(title='')
664	self.RestraintEdit.Append(id=wxID_RESTSELPHASE, kind=wx.ITEM_NORMAL,text='Select phase',
665	help='Select phase')
666	self.RestraintEdit.Append(id=wxID_RESTRAINTADD, kind=wx.ITEM_NORMAL,text='Add restraints',
667	help='Add restraints')
668	self.RestraintEdit.Enable(wxID_RESTRAINTADD,True) #gets disabled if macromolecule phase
669	self.RestraintEdit.Append(id=wxID_AARESTRAINTADD, kind=wx.ITEM_NORMAL,text='Add residue restraints',
670	help='Add residue based restraints for macromolecules from macro file')
671	self.RestraintEdit.Enable(wxID_AARESTRAINTADD,False) #gets enabled if macromolecule phase
672	self.RestraintEdit.Append(id=wxID_AARESTRAINTPLOT, kind=wx.ITEM_NORMAL,text='Plot residue restraints',
673	help='Plot selected residue based restraints for macromolecules from macro file')
674	self.RestraintEdit.Enable(wxID_AARESTRAINTPLOT,False) #gets enabled if macromolecule phase
675	self.RestraintEdit.Append(id=wxID_RESRCHANGEVAL, kind=wx.ITEM_NORMAL,text='Change value',
676	help='Change observed value')
677	self.RestraintEdit.Append(id=wxID_RESTCHANGEESD, kind=wx.ITEM_NORMAL,text='Change esd',
678	help='Change esd in observed value')
679	self.RestraintEdit.Append(id=wxID_RESTDELETE, kind=wx.ITEM_NORMAL,text='Delete restraints',
680	help='Delete selected restraints')
681
682	self.RestraintMenu = wx.MenuBar()
683	self.PrefillDataMenu(self.RestraintMenu,helpType='Restraints')
684	self.RestraintMenu.Append(menu=self.RestraintTab, title='Select tab')
685	self.RestraintMenu.Append(menu=self.RestraintEdit, title='Edit')
686	self.PostfillDataMenu()
687
688	# Sequential results
689	self.SequentialMenu = wx.MenuBar()
690	self.PrefillDataMenu(self.SequentialMenu,helpType='Sequential',helpLbl='Sequential Refinement')
691	self.SequentialFile = wx.Menu(title='')
692	self.SequentialMenu.Append(menu=self.SequentialFile, title='Columns')
693	self.SequentialFile.Append(id=wxID_RENAMESEQSEL, kind=wx.ITEM_NORMAL,text='Rename selected',
694	help='Rename selected sequential refinement columns')
695	self.SequentialFile.Append(id=wxID_SAVESEQSEL, kind=wx.ITEM_NORMAL,text='Save selected as text',
696	help='Save selected sequential refinement results as a text file')
697	self.SequentialFile.Append(id=wxID_SAVESEQCSV, kind=wx.ITEM_NORMAL,text='Save all as CSV',
698	help='Save all sequential refinement results as a CSV spreadsheet file')
699	self.SequentialFile.Append(id=wxID_SAVESEQSELCSV, kind=wx.ITEM_NORMAL,text='Save selected as CSV',
700	help='Save selected sequential refinement results as a CSV spreadsheet file')
701	self.SequentialFile.Append(id=wxID_PLOTSEQSEL, kind=wx.ITEM_NORMAL,text='Plot selected',
702	help='Plot selected sequential refinement results')
703	self.SequentialFile.Append(id=wxID_AVESEQSEL, kind=wx.ITEM_NORMAL,text='Compute average',
704	help='Compute average for selected parameter')
705	self.SequentialFile.Append(id=wxID_ORGSEQSEL, kind=wx.ITEM_NORMAL,text='Reorganize',
706	help='Reorganize variables where variables change')
707	self.SequentialPvars = wx.Menu(title='')
708	self.SequentialMenu.Append(menu=self.SequentialPvars, title='Pseudo Vars')
709	self.SequentialPvars.Append(
710	id=wxADDSEQVAR, kind=wx.ITEM_NORMAL,text='Add',
711	help='Add a new pseudo-variable')
712	self.SequentialPvars.Append(
713	id=wxDELSEQVAR, kind=wx.ITEM_NORMAL,text='Delete',
714	help='Delete an existing pseudo-variable')
715	self.SequentialPvars.Append(
716	id=wxEDITSEQVAR, kind=wx.ITEM_NORMAL,text='Edit',
717	help='Edit an existing pseudo-variable')
718
719	self.SequentialPfit = wx.Menu(title='')
720	self.SequentialMenu.Append(menu=self.SequentialPfit, title='Parametric Fit')
721	self.SequentialPfit.Append(
722	id=wxADDPARFIT, kind=wx.ITEM_NORMAL,text='Add equation',
723	help='Add a new equation to minimize')
724	self.SequentialPfit.Append(
725	id=wxCOPYPARFIT, kind=wx.ITEM_NORMAL,text='Copy equation',
726	help='Copy an equation to minimize - edit it next')
727	self.SequentialPfit.Append(
728	id=wxDELPARFIT, kind=wx.ITEM_NORMAL,text='Delete equation',
729	help='Delete an equation for parametric minimization')
730	self.SequentialPfit.Append(
731	id=wxEDITPARFIT, kind=wx.ITEM_NORMAL,text='Edit equation',
732	help='Edit an existing parametric minimization equation')
733	self.SequentialPfit.Append(
734	id=wxDOPARFIT, kind=wx.ITEM_NORMAL,text='Fit to equation(s)',
735	help='Perform a parametric minimization')
736	self.PostfillDataMenu()
737
738	# PWDR & SASD
739	self.PWDRMenu = wx.MenuBar()
740	self.PrefillDataMenu(self.PWDRMenu,helpType='PWDR Analysis',helpLbl='Powder Fit Error Analysis')
741	self.ErrorAnal = wx.Menu(title='')
742	self.PWDRMenu.Append(menu=self.ErrorAnal,title='Commands')
743	self.ErrorAnal.Append(id=wxID_PWDANALYSIS,kind=wx.ITEM_NORMAL,text='Error Analysis',
744	help='Error analysis on powder pattern')
745	self.ErrorAnal.Append(id=wxID_PWDCOPY,kind=wx.ITEM_NORMAL,text='Copy params',
746	help='Copy of PWDR parameters')
747	self.ErrorAnal.Append(id=wxID_PLOTCTRLCOPY,kind=wx.ITEM_NORMAL,text='Copy plot controls',
748	help='Copy of PWDR plot controls')
749
750	self.PostfillDataMenu()
751
752	# HKLF
753	self.HKLFMenu = wx.MenuBar()
754	self.PrefillDataMenu(self.HKLFMenu,helpType='HKLF Analysis',helpLbl='HKLF Fit Error Analysis')
755	self.ErrorAnal = wx.Menu(title='')
756	self.HKLFMenu.Append(menu=self.ErrorAnal,title='Commands')
757	self.ErrorAnal.Append(id=wxID_PWDANALYSIS,kind=wx.ITEM_NORMAL,text='Error Analysis',
758	help='Error analysis on single crystal data')
759	self.ErrorAnal.Append(id=wxID_PWD3DHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot 3D HKLs',
760	help='Plot HKLs from single crystal data in 3D')
761	self.ErrorAnal.Append(id=wxID_3DALLHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot all 3D HKLs',
762	help='Plot HKLs from all single crystal data in 3D')
763	self.ErrorAnal.Append(id=wxID_PWDCOPY,kind=wx.ITEM_NORMAL,text='Copy params',
764	help='Copy of HKLF parameters')
765	self.PostfillDataMenu()
766
767	# PDR / Limits
768	self.LimitMenu = wx.MenuBar()
769	self.PrefillDataMenu(self.LimitMenu,helpType='Limits')
770	self.LimitEdit = wx.Menu(title='')
771	self.LimitMenu.Append(menu=self.LimitEdit, title='Edit')
772	self.LimitEdit.Append(id=wxID_LIMITCOPY, kind=wx.ITEM_NORMAL,text='Copy',
773	help='Copy limits to other histograms')
774	self.LimitEdit.Append(id=wxID_ADDEXCLREGION, kind=wx.ITEM_NORMAL,text='Add exclude',
775	help='Add excluded region - select a point on plot; drag to adjust')
776	self.PostfillDataMenu()
777
778	# PDR / Background
779	self.BackMenu = wx.MenuBar()
780	self.PrefillDataMenu(self.BackMenu,helpType='Background')
781	self.BackEdit = wx.Menu(title='')
782	self.BackMenu.Append(menu=self.BackEdit, title='File')
783	self.BackEdit.Append(id=wxID_BACKCOPY, kind=wx.ITEM_NORMAL,text='Copy',
784	help='Copy background parameters to other histograms')
785	self.BackEdit.Append(id=wxID_BACKFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
786	help='Copy background refinement flags to other histograms')
787	self.BackEdit.Append(id=wxID_PEAKSMOVE, kind=wx.ITEM_NORMAL,text='Move peaks',
788	help='Move background peaks to Peak List')
789
790	self.PostfillDataMenu()
791
792	# PDR / Instrument Parameters
793	self.InstMenu = wx.MenuBar()
794	self.PrefillDataMenu(self.InstMenu,helpType='Instrument Parameters')
795	self.InstEdit = wx.Menu(title='')
796	self.InstMenu.Append(menu=self.InstEdit, title='Operations')
797	self.InstEdit.Append(help='Calibrate from indexed peaks',
798	id=wxID_INSTCALIB, kind=wx.ITEM_NORMAL,text='Calibrate')
799	self.InstEdit.Append(help='Reset instrument profile parameters to default',
800	id=wxID_INSTPRMRESET, kind=wx.ITEM_NORMAL,text='Reset profile')
801	self.InstEdit.Append(help='Load instrument profile parameters from file',
802	id=wxID_INSTLOAD, kind=wx.ITEM_NORMAL,text='Load profile...')
803	self.InstEdit.Append(help='Save instrument profile parameters to file',
804	id=wxID_INSTSAVE, kind=wx.ITEM_NORMAL,text='Save profile...')
805	self.InstEdit.Append(help='Copy instrument profile parameters to other histograms',
806	id=wxID_INSTCOPY, kind=wx.ITEM_NORMAL,text='Copy')
807	self.InstEdit.Append(id=wxID_INSTFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
808	help='Copy instrument parameter refinement flags to other histograms')
809	# self.InstEdit.Append(help='Change radiation type (Ka12 - synch)',
810	# id=wxID_CHANGEWAVETYPE, kind=wx.ITEM_NORMAL,text='Change radiation')
811	self.InstEdit.Append(id=wxID_INST1VAL, kind=wx.ITEM_NORMAL,text='Set one value',
812	help='Set one instrument parameter value across multiple histograms')
813
814	self.PostfillDataMenu()
815
816	# PDR / Sample Parameters
817	self.SampleMenu = wx.MenuBar()
818	self.PrefillDataMenu(self.SampleMenu,helpType='Sample Parameters')
819	self.SampleEdit = wx.Menu(title='')
820	self.SampleMenu.Append(menu=self.SampleEdit, title='Command')
821	self.SetScale = self.SampleEdit.Append(id=wxID_SETSCALE, kind=wx.ITEM_NORMAL,text='Set scale',
822	help='Set scale by matching to another histogram')
823	self.SampleEdit.Append(id=wxID_SAMPLELOAD, kind=wx.ITEM_NORMAL,text='Load',
824	help='Load sample parameters from file')
825	self.SampleEdit.Append(id=wxID_SAMPLESAVE, kind=wx.ITEM_NORMAL,text='Save',
826	help='Save sample parameters to file')
827	self.SampleEdit.Append(id=wxID_SAMPLECOPY, kind=wx.ITEM_NORMAL,text='Copy',
828	help='Copy refinable and most other sample parameters to other histograms')
829	self.SampleEdit.Append(id=wxID_SAMPLECOPYSOME, kind=wx.ITEM_NORMAL,text='Copy selected...',
830	help='Copy selected sample parameters to other histograms')
831	self.SampleEdit.Append(id=wxID_SAMPLEFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
832	help='Copy sample parameter refinement flags to other histograms')
833	self.SampleEdit.Append(id=wxID_SAMPLE1VAL, kind=wx.ITEM_NORMAL,text='Set one value',
834	help='Set one sample parameter value across multiple histograms')
835	self.SampleEdit.Append(id=wxID_ALLSAMPLELOAD, kind=wx.ITEM_NORMAL,text='Load all',
836	help='Load sample parmameters over multiple histograms')
837
838	self.PostfillDataMenu()
839	self.SetScale.Enable(False)
840
841	# PDR / Peak List
842	self.PeakMenu = wx.MenuBar()
843	self.PrefillDataMenu(self.PeakMenu,helpType='Peak List')
844	self.PeakEdit = wx.Menu(title='')
845	self.PeakMenu.Append(menu=self.PeakEdit, title='Peak Fitting')
846	self.AutoSearch = self.PeakEdit.Append(help='Automatic peak search',
847	id=wxID_AUTOSEARCH, kind=wx.ITEM_NORMAL,text='Auto search')
848	self.UnDo = self.PeakEdit.Append(help='Undo last least squares refinement',
849	id=wxID_UNDO, kind=wx.ITEM_NORMAL,text='UnDo')
850	self.PeakFit = self.PeakEdit.Append(id=wxID_LSQPEAKFIT, kind=wx.ITEM_NORMAL,text='Peakfit',
851	help='Peak fitting' )
852	self.PFOneCycle = self.PeakEdit.Append(id=wxID_LSQONECYCLE, kind=wx.ITEM_NORMAL,text='Peakfit one cycle',
853	help='One cycle of Peak fitting' )
854	self.PeakEdit.Append(id=wxID_RESETSIGGAM, kind=wx.ITEM_NORMAL,
855	text='Reset sig and gam',help='Reset sigma and gamma to global fit' )
856	self.PeakCopy = self.PeakEdit.Append(help='Copy peaks to other histograms',
857	id=wxID_PEAKSCOPY, kind=wx.ITEM_NORMAL,text='Peak copy')
858	self.SeqPeakFit = self.PeakEdit.Append(id=wxID_SEQPEAKFIT, kind=wx.ITEM_NORMAL,text='Seq PeakFit',
859	help='Sequential Peak fitting for all histograms' )
860	self.PeakEdit.Append(id=wxID_CLEARPEAKS, kind=wx.ITEM_NORMAL,text='Clear peaks',
861	help='Clear the peak list' )
862	self.PostfillDataMenu()
863	self.UnDo.Enable(False)
864	self.PeakFit.Enable(False)
865	self.PFOneCycle.Enable(False)
866	self.AutoSearch.Enable(True)
867
868	# PDR / Index Peak List
869	self.IndPeaksMenu = wx.MenuBar()
870	self.PrefillDataMenu(self.IndPeaksMenu,helpType='Index Peak List')
871	self.IndPeaksEdit = wx.Menu(title='')
872	self.IndPeaksMenu.Append(menu=self.IndPeaksEdit,title='Operations')
873	self.IndPeaksEdit.Append(help='Load/Reload index peaks from peak list',id=wxID_INDXRELOAD,
874	kind=wx.ITEM_NORMAL,text='Load/Reload')
875	self.PostfillDataMenu()
876
877	# PDR / Unit Cells List
878	self.IndexMenu = wx.MenuBar()
879	self.PrefillDataMenu(self.IndexMenu,helpType='Unit Cells List')
880	self.IndexEdit = wx.Menu(title='')
881	self.IndexMenu.Append(menu=self.IndexEdit, title='Cell Index/Refine')
882	self.IndexPeaks = self.IndexEdit.Append(help='', id=wxID_INDEXPEAKS, kind=wx.ITEM_NORMAL,
883	text='Index Cell')
884	self.CopyCell = self.IndexEdit.Append( id=wxID_COPYCELL, kind=wx.ITEM_NORMAL,text='Copy Cell',
885	help='Copy selected unit cell from indexing to cell refinement fields')
886	self.RefineCell = self.IndexEdit.Append( id=wxID_REFINECELL, kind=wx.ITEM_NORMAL,
887	text='Refine Cell',help='Refine unit cell parameters from indexed peaks')
888	self.MakeNewPhase = self.IndexEdit.Append( id=wxID_MAKENEWPHASE, kind=wx.ITEM_NORMAL,
889	text='Make new phase',help='Make new phase from selected unit cell')
890	self.ExportCells = self.IndexEdit.Append( id=wxID_EXPORTCELLS, kind=wx.ITEM_NORMAL,
891	text='Export cell list',help='Export cell list to csv file')
892	self.PostfillDataMenu()
893	self.IndexPeaks.Enable(False)
894	self.CopyCell.Enable(False)
895	self.RefineCell.Enable(False)
896	self.MakeNewPhase.Enable(False)
897
898	# PDR / Reflection Lists
899	self.ReflMenu = wx.MenuBar()
900	self.PrefillDataMenu(self.ReflMenu,helpType='Reflection List')
901	self.ReflEdit = wx.Menu(title='')
902	self.ReflMenu.Append(menu=self.ReflEdit, title='Reflection List')
903	self.SelectPhase = self.ReflEdit.Append(help='Select phase for reflection list',id=wxID_SELECTPHASE,
904	kind=wx.ITEM_NORMAL,text='Select phase')
905	self.ReflEdit.Append(id=wxID_PWDHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot HKLs',
906	help='Plot HKLs from powder pattern')
907	self.ReflEdit.Append(id=wxID_PWD3DHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot 3D HKLs',
908	help='Plot HKLs from powder pattern in 3D')
909	self.PostfillDataMenu()
910
911	# SASD / Instrument Parameters
912	self.SASDInstMenu = wx.MenuBar()
913	self.PrefillDataMenu(self.SASDInstMenu,helpType='Instrument Parameters')
914	self.SASDInstEdit = wx.Menu(title='')
915	self.SASDInstMenu.Append(menu=self.SASDInstEdit, title='Operations')
916	self.InstEdit.Append(help='Reset instrument profile parameters to default',
917	id=wxID_INSTPRMRESET, kind=wx.ITEM_NORMAL,text='Reset profile')
918	self.SASDInstEdit.Append(help='Copy instrument profile parameters to other histograms',
919	id=wxID_INSTCOPY, kind=wx.ITEM_NORMAL,text='Copy')
920	self.PostfillDataMenu()
921
922	#SASD & REFL/ Substance editor
923	self.SubstanceMenu = wx.MenuBar()
924	self.PrefillDataMenu(self.SubstanceMenu,helpType='Substances')
925	self.SubstanceEdit = wx.Menu(title='')
926	self.SubstanceMenu.Append(menu=self.SubstanceEdit, title='Edit')
927	self.SubstanceEdit.Append(id=wxID_LOADSUBSTANCE, kind=wx.ITEM_NORMAL,text='Load substance',
928	help='Load substance from file')
929	self.SubstanceEdit.Append(id=wxID_ADDSUBSTANCE, kind=wx.ITEM_NORMAL,text='Add substance',
930	help='Add new substance to list')
931	self.SubstanceEdit.Append(id=wxID_COPYSUBSTANCE, kind=wx.ITEM_NORMAL,text='Copy substances',
932	help='Copy substances')
933	self.SubstanceEdit.Append(id=wxID_DELETESUBSTANCE, kind=wx.ITEM_NORMAL,text='Delete substance',
934	help='Delete substance from list')
935	self.SubstanceEdit.Append(id=wxID_ELEMENTADD, kind=wx.ITEM_NORMAL,text='Add elements',
936	help='Add elements to substance')
937	self.SubstanceEdit.Append(id=wxID_ELEMENTDELETE, kind=wx.ITEM_NORMAL,text='Delete elements',
938	help='Delete elements from substance')
939	self.PostfillDataMenu()
940
941	# SASD/ Models
942	self.ModelMenu = wx.MenuBar()
943	self.PrefillDataMenu(self.ModelMenu,helpType='Models')
944	self.ModelEdit = wx.Menu(title='')
945	self.ModelMenu.Append(menu=self.ModelEdit, title='Models')
946	self.ModelEdit.Append(id=wxID_MODELADD,kind=wx.ITEM_NORMAL,text='Add',
947	help='Add new term to model')
948	self.ModelEdit.Append(id=wxID_MODELFIT, kind=wx.ITEM_NORMAL,text='Fit',
949	help='Fit model parameters to data')
950	self.SasdUndo = self.ModelEdit.Append(id=wxID_MODELUNDO, kind=wx.ITEM_NORMAL,text='Undo',
951	help='Undo model fit')
952	self.SasdUndo.Enable(False)
953	self.ModelEdit.Append(id=wxID_MODELFITALL, kind=wx.ITEM_NORMAL,text='Sequential fit',
954	help='Sequential fit of model parameters to all SASD data')
955	self.ModelEdit.Append(id=wxID_MODELCOPY, kind=wx.ITEM_NORMAL,text='Copy',
956	help='Copy model parameters to other histograms')
957	self.ModelEdit.Append(id=wxID_MODELCOPYFLAGS, kind=wx.ITEM_NORMAL,text='Copy flags',
958	help='Copy model refinement flags to other histograms')
959	self.PostfillDataMenu()
960
961	# IMG / Image Controls
962	self.ImageMenu = wx.MenuBar()
963	self.PrefillDataMenu(self.ImageMenu,helpType='Image Controls')
964	self.ImageEdit = wx.Menu(title='')
965	self.ImageMenu.Append(menu=self.ImageEdit, title='Operations')
966	self.ImageEdit.Append(help='Calibrate detector by fitting to calibrant lines',
967	id=wxID_IMCALIBRATE, kind=wx.ITEM_NORMAL,text='Calibrate')
968	self.ImageEdit.Append(help='Recalibrate detector by fitting to calibrant lines',
969	id=wxID_IMRECALIBRATE, kind=wx.ITEM_NORMAL,text='Recalibrate')
970	self.ImageEdit.Append(help='Clear calibration data points and rings',id=wxID_IMCLEARCALIB,
971	kind=wx.ITEM_NORMAL,text='Clear calibration')
972	self.ImageEdit.Append(help='Integrate selected image',id=wxID_IMINTEGRATE,
973	kind=wx.ITEM_NORMAL,text='Integrate')
974	self.ImageEdit.Append(help='Integrate all images selected from list',id=wxID_INTEGRATEALL,
975	kind=wx.ITEM_NORMAL,text='Integrate all')
976	self.ImageEdit.Append(help='Copy image controls to other images',
977	id=wxID_IMCOPYCONTROLS, kind=wx.ITEM_NORMAL,text='Copy Controls')
978	self.ImageEdit.Append(help='Save image controls to file',
979	id=wxID_IMSAVECONTROLS, kind=wx.ITEM_NORMAL,text='Save Controls')
980	self.ImageEdit.Append(help='Load image controls from file',
981	id=wxID_IMLOADCONTROLS, kind=wx.ITEM_NORMAL,text='Load Controls')
982	self.PostfillDataMenu()
983
984	# IMG / Masks
985	self.MaskMenu = wx.MenuBar()
986	self.PrefillDataMenu(self.MaskMenu,helpType='Image Masks')
987	self.MaskEdit = wx.Menu(title='')
988	self.MaskMenu.Append(menu=self.MaskEdit, title='Operations')
989	submenu = wx.Menu()
990	self.MaskEdit.AppendMenu(
991	wx.ID_ANY,'Create new', submenu,
992	help=''
993	)
994	self.MaskEdit.Append(help='Copy mask to other images',
995	id=wxID_MASKCOPY, kind=wx.ITEM_NORMAL,text='Copy mask')
996	self.MaskEdit.Append(help='Save mask to file',
997	id=wxID_MASKSAVE, kind=wx.ITEM_NORMAL,text='Save mask')
998	self.MaskEdit.Append(help='Load mask from file',
999	id=wxID_MASKLOAD, kind=wx.ITEM_NORMAL,text='Load mask')
1000	self.MaskEdit.Append(help='Load mask from file; ignore threshold',
1001	id=wxID_MASKLOADNOT, kind=wx.ITEM_NORMAL,text='Load mask w/o threshold')
1002	submenu.Append(help='Create an arc mask with mouse input',
1003	id=wxID_NEWMASKARC, kind=wx.ITEM_NORMAL,text='Arc mask')
1004	submenu.Append(help='Create a frame mask with mouse input',
1005	id=wxID_NEWMASKFRAME, kind=wx.ITEM_NORMAL,text='Frame mask')
1006	submenu.Append(help='Create a polygon mask with mouse input',
1007	id=wxID_NEWMASKPOLY, kind=wx.ITEM_NORMAL,text='Polygon mask')
1008	submenu.Append(help='Create a ring mask with mouse input',
1009	id=wxID_NEWMASKRING, kind=wx.ITEM_NORMAL,text='Ring mask')
1010	submenu.Append(help='Create a spot mask with mouse input',
1011	id=wxID_NEWMASKSPOT, kind=wx.ITEM_NORMAL,text='Spot mask')
1012	self.PostfillDataMenu()
1013
1014	# IMG / Stress/Strain
1015	self.StrStaMenu = wx.MenuBar()
1016	self.PrefillDataMenu(self.StrStaMenu,helpType='Stress/Strain')
1017	self.StrStaEdit = wx.Menu(title='')
1018	self.StrStaMenu.Append(menu=self.StrStaEdit, title='Operations')
1019	self.StrStaEdit.Append(help='Append d-zero for one ring',
1020	id=wxID_APPENDDZERO, kind=wx.ITEM_NORMAL,text='Append d-zero')
1021	self.StrStaEdit.Append(help='Fit stress/strain data',
1022	id=wxID_STRSTAFIT, kind=wx.ITEM_NORMAL,text='Fit stress/strain')
1023	self.StrStaEdit.Append(help='Update d-zero from ave d-zero',
1024	id=wxID_UPDATEDZERO, kind=wx.ITEM_NORMAL,text='Update d-zero')
1025	self.StrStaEdit.Append(help='Fit stress/strain data for all images',
1026	id=wxID_STRSTAALLFIT, kind=wx.ITEM_NORMAL,text='All image fit')
1027	self.StrStaEdit.Append(help='Copy stress/strain data to other images',
1028	id=wxID_STRSTACOPY, kind=wx.ITEM_NORMAL,text='Copy stress/strain')
1029	self.StrStaEdit.Append(help='Save stress/strain data to file',
1030	id=wxID_STRSTASAVE, kind=wx.ITEM_NORMAL,text='Save stress/strain')
1031	self.StrStaEdit.Append(help='Load stress/strain data from file',
1032	id=wxID_STRSTALOAD, kind=wx.ITEM_NORMAL,text='Load stress/strain')
1033	self.StrStaEdit.Append(help='Load sample data from file',
1034	id=wxID_STRSTSAMPLE, kind=wx.ITEM_NORMAL,text='Load sample data')
1035	self.PostfillDataMenu()
1036
1037	# PDF / PDF Controls
1038	self.PDFMenu = wx.MenuBar()
1039	self.PrefillDataMenu(self.PDFMenu,helpType='PDF Controls')
1040	self.PDFEdit = wx.Menu(title='')
1041	self.PDFMenu.Append(menu=self.PDFEdit, title='PDF Controls')
1042	self.PDFEdit.Append(help='Add element to sample composition',id=wxID_PDFADDELEMENT, kind=wx.ITEM_NORMAL,
1043	text='Add element')
1044	self.PDFEdit.Append(help='Delete element from sample composition',id=wxID_PDFDELELEMENT, kind=wx.ITEM_NORMAL,
1045	text='Delete element')
1046	self.PDFEdit.Append(help='Copy PDF controls', id=wxID_PDFCOPYCONTROLS, kind=wx.ITEM_NORMAL,
1047	text='Copy controls')
1048	self.PDFEdit.Append(help='Load PDF controls from file',id=wxID_PDFLOADCONTROLS, kind=wx.ITEM_NORMAL,
1049	text='Load Controls')
1050	self.PDFEdit.Append(help='Save PDF controls to file', id=wxID_PDFSAVECONTROLS, kind=wx.ITEM_NORMAL,
1051	text='Save controls')
1052	self.PDFEdit.Append(help='Compute PDF', id=wxID_PDFCOMPUTE, kind=wx.ITEM_NORMAL,
1053	text='Compute PDF')
1054	self.PDFEdit.Append(help='Compute all PDFs', id=wxID_PDFCOMPUTEALL, kind=wx.ITEM_NORMAL,
1055	text='Compute all PDFs')
1056	self.PostfillDataMenu()
1057
1058	# Phase / General tab
1059	self.DataGeneral = wx.MenuBar()
1060	self.PrefillDataMenu(self.DataGeneral,helpType='General', helpLbl='Phase/General')
1061	self.DataGeneral.Append(menu=wx.Menu(title=''),title='Select tab')
1062	self.GeneralCalc = wx.Menu(title='')
1063	self.DataGeneral.Append(menu=self.GeneralCalc,title='Compute')
1064	self.GeneralCalc.Append(help='Compute Fourier map',id=wxID_FOURCALC, kind=wx.ITEM_NORMAL,
1065	text='Fourier map')
1066	self.GeneralCalc.Append(help='Search Fourier map',id=wxID_FOURSEARCH, kind=wx.ITEM_NORMAL,
1067	text='Search map')
1068	self.GeneralCalc.Append(help='Run charge flipping',id=wxID_CHARGEFLIP, kind=wx.ITEM_NORMAL,
1069	text='Charge flipping')
1070	self.GeneralCalc.Append(help='Run 4D charge flipping',id=wxID_4DCHARGEFLIP, kind=wx.ITEM_NORMAL,
1071	text='4D Charge flipping')
1072	self.GeneralCalc.Enable(wxID_4DCHARGEFLIP,False)
1073	self.GeneralCalc.Append(help='Clear map',id=wxID_FOURCLEAR, kind=wx.ITEM_NORMAL,
1074	text='Clear map')
1075	self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing',id=wxID_SINGLEMCSA, kind=wx.ITEM_NORMAL,
1076	text='MC/SA')
1077	self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing on multiprocessors',id=wxID_MULTIMCSA, kind=wx.ITEM_NORMAL,
1078	text='Multi MC/SA') #currently not useful
1079	self.PostfillDataMenu()
1080
1081	# Phase / Data tab
1082	self.DataMenu = wx.MenuBar()
1083	self.PrefillDataMenu(self.DataMenu,helpType='Data', helpLbl='Phase/Data')
1084	self.DataMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1085	self.DataEdit = wx.Menu(title='')
1086	self.DataMenu.Append(menu=self.DataEdit, title='Edit')
1087	self.DataEdit.Append(id=wxID_DATACOPY, kind=wx.ITEM_NORMAL,text='Copy data',
1088	help='Copy phase data to other histograms')
1089	self.DataEdit.Append(id=wxID_DATACOPYFLAGS, kind=wx.ITEM_NORMAL,text='Copy flags',
1090	help='Copy phase data flags to other histograms')
1091	self.DataEdit.Append(id=wxID_DATASELCOPY, kind=wx.ITEM_NORMAL,text='Copy selected data',
1092	help='Copy selected phase data to other histograms')
1093	self.DataEdit.Append(id=wxID_PWDRADD, kind=wx.ITEM_NORMAL,text='Add powder histograms',
1094	help='Select new powder histograms to be used for this phase')
1095	self.DataEdit.Append(id=wxID_HKLFADD, kind=wx.ITEM_NORMAL,text='Add single crystal histograms',
1096	help='Select new single crystal histograms to be used for this phase')
1097	self.DataEdit.Append(id=wxID_DATADELETE, kind=wx.ITEM_NORMAL,text='Remove histograms',
1098	help='Remove histograms from use for this phase')
1099	self.PostfillDataMenu()
1100
1101	# Phase / Atoms tab
1102	self.AtomsMenu = wx.MenuBar()
1103	self.PrefillDataMenu(self.AtomsMenu,helpType='Atoms')
1104	self.AtomsMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1105	self.AtomEdit = wx.Menu(title='')
1106	self.AtomCompute = wx.Menu(title='')
1107	self.AtomsMenu.Append(menu=self.AtomEdit, title='Edit')
1108	self.AtomsMenu.Append(menu=self.AtomCompute, title='Compute')
1109	self.AtomEdit.Append(id=wxID_ATOMSEDITADD, kind=wx.ITEM_NORMAL,text='Append atom',
1110	help='Appended as an H atom')
1111	self.AtomEdit.Append(id=wxID_ATOMSVIEWADD, kind=wx.ITEM_NORMAL,text='Append view point',
1112	help='Appended as an H atom')
1113	self.AtomEdit.Append(id=wxID_ATOMSEDITINSERT, kind=wx.ITEM_NORMAL,text='Insert atom',
1114	help='Select atom row to insert before; inserted as an H atom')
1115	self.AtomEdit.Append(id=wxID_ATOMVIEWINSERT, kind=wx.ITEM_NORMAL,text='Insert view point',
1116	help='Select atom row to insert before; inserted as an H atom')
1117	self.AtomEdit.Append(id=wxID_ATOMMOVE, kind=wx.ITEM_NORMAL,text='Move atom to view point',
1118	help='Select single atom to move')
1119	self.AtomEdit.Append(id=wxID_ATOMSEDITDELETE, kind=wx.ITEM_NORMAL,text='Delete atom',
1120	help='Select atoms to delete first')
1121	self.AtomEdit.Append(id=wxID_ATOMSREFINE, kind=wx.ITEM_NORMAL,text='Set atom refinement flags',
1122	help='Select atoms to refine first')
1123	self.AtomEdit.Append(id=wxID_ATOMSMODIFY, kind=wx.ITEM_NORMAL,text='Modify atom parameters',
1124	help='Select atoms to modify first')
1125	self.AtomEdit.Append(id=wxID_ATOMSTRANSFORM, kind=wx.ITEM_NORMAL,text='Transform atoms',
1126	help='Select atoms to transform first')
1127	self.AtomEdit.Append(id=wxID_MAKEMOLECULE, kind=wx.ITEM_NORMAL,text='Assemble molecule',
1128	help='Assemble molecule from scatterd atom positions')
1129	self.AtomEdit.Append(id=wxID_RELOADDRAWATOMS, kind=wx.ITEM_NORMAL,text='Reload draw atoms',
1130	help='Reload atom drawing list')
1131	submenu = wx.Menu()
1132	self.AtomEdit.AppendMenu(wx.ID_ANY, 'Reimport atoms', submenu,
1133	help='Reimport atoms from file; sequence must match')
1134	# setup a cascade menu for the formats that have been defined
1135	self.ReImportMenuId = {} # points to readers for each menu entry
1136	for reader in self.G2frame.ImportPhaseReaderlist:
1137	item = submenu.Append(
1138	wx.ID_ANY,help=reader.longFormatName,
1139	kind=wx.ITEM_NORMAL,text='reimport coordinates from '+reader.formatName+' file')
1140	self.ReImportMenuId[item.GetId()] = reader
1141	item = submenu.Append(
1142	wx.ID_ANY,
1143	help='Reimport coordinates, try to determine format from file',
1144	kind=wx.ITEM_NORMAL,
1145	text='guess format from file')
1146	self.ReImportMenuId[item.GetId()] = None # try all readers
1147
1148	self.AtomCompute.Append(id=wxID_ATOMSDISAGL, kind=wx.ITEM_NORMAL,text='Show Distances && Angles',
1149	help='Compute distances & angles for selected atoms')
1150	self.AtomCompute.Append(id=wxID_ATOMSPDISAGL, kind=wx.ITEM_NORMAL,text='Save Distances && Angles',
1151	help='Compute distances & angles for selected atoms')
1152	self.AtomCompute.ISOcalc = self.AtomCompute.Append(
1153	id=wxID_ISODISP, kind=wx.ITEM_NORMAL,
1154	text='Compute ISODISTORT mode values',
1155	help='Compute values of ISODISTORT modes from atom parameters')
1156	self.PostfillDataMenu()
1157
1158	# Phase / Imcommensurate "waves" tab
1159	self.WavesData = wx.MenuBar()
1160	self.PrefillDataMenu(self.WavesData,helpType='Wave Data', helpLbl='Imcommensurate wave data')
1161	self.WavesData.Append(menu=wx.Menu(title=''),title='Select tab')
1162	self.WavesDataCompute = wx.Menu(title='')
1163	self.WavesData.Append(menu=self.WavesDataCompute,title='Compute')
1164	self.WavesDataCompute.Append(id=wxID_4DMAPCOMPUTE, kind=wx.ITEM_NORMAL,text='Compute 4D map',
1165	help='Compute 4-dimensional map')
1166	self.PostfillDataMenu()
1167
1168	# Phase / Draw Options tab
1169	self.DataDrawOptions = wx.MenuBar()
1170	self.PrefillDataMenu(self.DataDrawOptions,helpType='Draw Options', helpLbl='Phase/Draw Options')
1171	self.DataDrawOptions.Append(menu=wx.Menu(title=''),title='Select tab')
1172	self.PostfillDataMenu()
1173
1174	# Phase / Draw Atoms tab
1175	self.DrawAtomsMenu = wx.MenuBar()
1176	self.PrefillDataMenu(self.DrawAtomsMenu,helpType='Draw Atoms')
1177	self.DrawAtomsMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1178	self.DrawAtomEdit = wx.Menu(title='')
1179	self.DrawAtomCompute = wx.Menu(title='')
1180	self.DrawAtomRestraint = wx.Menu(title='')
1181	self.DrawAtomRigidBody = wx.Menu(title='')
1182	self.DrawAtomsMenu.Append(menu=self.DrawAtomEdit, title='Edit')
1183	self.DrawAtomsMenu.Append(menu=self.DrawAtomCompute,title='Compute')
1184	self.DrawAtomsMenu.Append(menu=self.DrawAtomRestraint, title='Restraints')
1185	self.DrawAtomsMenu.Append(menu=self.DrawAtomRigidBody, title='Rigid body')
1186	self.DrawAtomEdit.Append(id=wxID_DRAWATOMSTYLE, kind=wx.ITEM_NORMAL,text='Atom style',
1187	help='Select atoms first')
1188	self.DrawAtomEdit.Append(id=wxID_DRAWATOMLABEL, kind=wx.ITEM_NORMAL,text='Atom label',
1189	help='Select atoms first')
1190	self.DrawAtomEdit.Append(id=wxID_DRAWATOMCOLOR, kind=wx.ITEM_NORMAL,text='Atom color',
1191	help='Select atoms first')
1192	self.DrawAtomEdit.Append(id=wxID_DRAWATOMRESETCOLOR, kind=wx.ITEM_NORMAL,text='Reset atom colors',
1193	help='Resets all atom colors to defaults')
1194	self.DrawAtomEdit.Append(id=wxID_DRAWVIEWPOINT, kind=wx.ITEM_NORMAL,text='View point',
1195	help='View point is 1st atom selected')
1196	self.DrawAtomEdit.Append(id=wxID_DRAWADDEQUIV, kind=wx.ITEM_NORMAL,text='Add atoms',
1197	help='Add symmetry & cell equivalents to drawing set from selected atoms')
1198	self.DrawAtomEdit.Append(id=wxID_DRAWTRANSFORM, kind=wx.ITEM_NORMAL,text='Transform draw atoms',
1199	help='Transform selected atoms by symmetry & cell translations')
1200	self.DrawAtomEdit.Append(id=wxID_DRAWFILLCOORD, kind=wx.ITEM_NORMAL,text='Fill CN-sphere',
1201	help='Fill coordination sphere for selected atoms')
1202	self.DrawAtomEdit.Append(id=wxID_DRAWFILLCELL, kind=wx.ITEM_NORMAL,text='Fill unit cell',
1203	help='Fill unit cell with selected atoms')
1204	self.DrawAtomEdit.Append(id=wxID_DRAWDELETE, kind=wx.ITEM_NORMAL,text='Delete atoms',
1205	help='Delete atoms from drawing set')
1206	self.DrawAtomCompute.Append(id=wxID_DRAWDISTVP, kind=wx.ITEM_NORMAL,text='View pt. dist.',
1207	help='Compute distance of selected atoms from view point')
1208	self.DrawAtomCompute.Append(id=wxID_DRAWDISAGLTOR, kind=wx.ITEM_NORMAL,text='Dist. Ang. Tors.',
1209	help='Compute distance, angle or torsion for 2-4 selected atoms')
1210	self.DrawAtomCompute.Append(id=wxID_DRAWPLANE, kind=wx.ITEM_NORMAL,text='Best plane',
1211	help='Compute best plane for 4+ selected atoms')
1212	self.DrawAtomRestraint.Append(id=wxID_DRAWRESTRBOND, kind=wx.ITEM_NORMAL,text='Add bond restraint',
1213	help='Add bond restraint for selected atoms (2)')
1214	self.DrawAtomRestraint.Append(id=wxID_DRAWRESTRANGLE, kind=wx.ITEM_NORMAL,text='Add angle restraint',
1215	help='Add angle restraint for selected atoms (3: one end 1st)')
1216	self.DrawAtomRestraint.Append(id=wxID_DRAWRESTRPLANE, kind=wx.ITEM_NORMAL,text='Add plane restraint',
1217	help='Add plane restraint for selected atoms (4+)')
1218	self.DrawAtomRestraint.Append(id=wxID_DRAWRESTRCHIRAL, kind=wx.ITEM_NORMAL,text='Add chiral restraint',
1219	help='Add chiral restraint for selected atoms (4: center atom 1st)')
1220	self.DrawAtomRigidBody.Append(id=wxID_DRAWDEFINERB, kind=wx.ITEM_NORMAL,text='Define rigid body',
1221	help='Define rigid body with selected atoms')
1222	self.PostfillDataMenu()
1223
1224	# Phase / MCSA tab
1225	self.MCSAMenu = wx.MenuBar()
1226	self.PrefillDataMenu(self.MCSAMenu,helpType='MC/SA')
1227	self.MCSAMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1228	self.MCSAEdit = wx.Menu(title='')
1229	self.MCSAMenu.Append(menu=self.MCSAEdit, title='MC/SA')
1230	self.MCSAEdit.Append(id=wxID_ADDMCSAATOM, kind=wx.ITEM_NORMAL,text='Add atom',
1231	help='Add single atom to MC/SA model')
1232	self.MCSAEdit.Append(id=wxID_ADDMCSARB, kind=wx.ITEM_NORMAL,text='Add rigid body',
1233	help='Add rigid body to MC/SA model' )
1234	self.MCSAEdit.Append(id=wxID_CLEARMCSARB, kind=wx.ITEM_NORMAL,text='Clear rigid bodies',
1235	help='Clear all atoms & rigid bodies from MC/SA model' )
1236	self.MCSAEdit.Append(id=wxID_MOVEMCSA, kind=wx.ITEM_NORMAL,text='Move MC/SA solution',
1237	help='Move MC/SA solution to atom list' )
1238	self.MCSAEdit.Append(id=wxID_MCSACLEARRESULTS, kind=wx.ITEM_NORMAL,text='Clear results',
1239	help='Clear table of MC/SA results' )
1240	self.PostfillDataMenu()
1241
1242	# Phase / Texture tab
1243	self.TextureMenu = wx.MenuBar()
1244	self.PrefillDataMenu(self.TextureMenu,helpType='Texture')
1245	self.TextureMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1246	self.TextureEdit = wx.Menu(title='')
1247	self.TextureMenu.Append(menu=self.TextureEdit, title='Texture')
1248	self.TextureEdit.Append(id=wxID_REFINETEXTURE, kind=wx.ITEM_NORMAL,text='Refine texture',
1249	help='Refine the texture coefficients from sequential results')
1250	self.TextureEdit.Append(id=wxID_CLEARTEXTURE, kind=wx.ITEM_NORMAL,text='Clear texture',
1251	help='Clear the texture coefficients' )
1252	self.PostfillDataMenu()
1253
1254	# Phase / Pawley tab
1255	self.PawleyMenu = wx.MenuBar()
1256	self.PrefillDataMenu(self.PawleyMenu,helpType='Pawley')
1257	self.PawleyMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1258	self.PawleyEdit = wx.Menu(title='')
1259	self.PawleyMenu.Append(menu=self.PawleyEdit,title='Operations')
1260	self.PawleyEdit.Append(id=wxID_PAWLEYLOAD, kind=wx.ITEM_NORMAL,text='Pawley create',
1261	help='Initialize Pawley reflection list')
1262	self.PawleyEdit.Append(id=wxID_PAWLEYESTIMATE, kind=wx.ITEM_NORMAL,text='Pawley estimate',
1263	help='Estimate initial Pawley intensities')
1264	self.PawleyEdit.Append(id=wxID_PAWLEYUPDATE, kind=wx.ITEM_NORMAL,text='Pawley update',
1265	help='Update negative Pawley intensities with -0.5*Fobs and turn off refinemnt')
1266	self.PostfillDataMenu()
1267
1268	# Phase / Map peaks tab
1269	self.MapPeaksMenu = wx.MenuBar()
1270	self.PrefillDataMenu(self.MapPeaksMenu,helpType='Map peaks')
1271	self.MapPeaksMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1272	self.MapPeaksEdit = wx.Menu(title='')
1273	self.MapPeaksMenu.Append(menu=self.MapPeaksEdit, title='Map peaks')
1274	self.MapPeaksEdit.Append(id=wxID_PEAKSMOVE, kind=wx.ITEM_NORMAL,text='Move peaks',
1275	help='Move selected peaks to atom list')
1276	self.MapPeaksEdit.Append(id=wxID_PEAKSVIEWPT, kind=wx.ITEM_NORMAL,text='View point',
1277	help='View point is 1st peak selected')
1278	self.MapPeaksEdit.Append(id=wxID_PEAKSDISTVP, kind=wx.ITEM_NORMAL,text='View pt. dist.',
1279	help='Compute distance of selected peaks from view point')
1280	self.MapPeaksEdit.Append(id=wxID_SHOWBONDS, kind=wx.ITEM_NORMAL,text='Hide bonds',
1281	help='Hide or show bonds between peak positions')
1282	self.MapPeaksEdit.Append(id=wxID_PEAKSDA, kind=wx.ITEM_NORMAL,text='Calc dist/ang',
1283	help='Calculate distance or angle for selection')
1284	self.MapPeaksEdit.Append(id=wxID_FINDEQVPEAKS, kind=wx.ITEM_NORMAL,text='Equivalent peaks',
1285	help='Find equivalent peaks')
1286	self.MapPeaksEdit.Append(id=wxID_PEAKSUNIQUE, kind=wx.ITEM_NORMAL,text='Unique peaks',
1287	help='Select unique set')
1288	self.MapPeaksEdit.Append(id=wxID_PEAKSDELETE, kind=wx.ITEM_NORMAL,text='Delete peaks',
1289	help='Delete selected peaks')
1290	self.MapPeaksEdit.Append(id=wxID_PEAKSCLEAR, kind=wx.ITEM_NORMAL,text='Clear peaks',
1291	help='Clear the map peak list')
1292	self.PostfillDataMenu()
1293
1294	# Phase / Rigid bodies tab
1295	self.RigidBodiesMenu = wx.MenuBar()
1296	self.PrefillDataMenu(self.RigidBodiesMenu,helpType='Rigid bodies')
1297	self.RigidBodiesMenu.Append(menu=wx.Menu(title=''),title='Select tab')
1298	self.RigidBodiesEdit = wx.Menu(title='')
1299	self.RigidBodiesMenu.Append(menu=self.RigidBodiesEdit, title='Edit')
1300	self.RigidBodiesEdit.Append(id=wxID_ASSIGNATMS2RB, kind=wx.ITEM_NORMAL,text='Assign atoms to rigid body',
1301	help='Select & position rigid body in structure of existing atoms')
1302	self.RigidBodiesEdit.Append(id=wxID_AUTOFINDRESRB, kind=wx.ITEM_NORMAL,text='Auto find residues',
1303	help='Auto find of residue RBs in macromolecule')
1304	self.RigidBodiesEdit.Append(id=wxID_COPYRBPARMS, kind=wx.ITEM_NORMAL,text='Copy rigid body parms',
1305	help='Copy rigid body location & TLS parameters')
1306	self.RigidBodiesEdit.Append(id=wxID_GLOBALTHERM, kind=wx.ITEM_NORMAL,text='Global thermal motion',
1307	help='Global setting of residue thermal motion models')
1308	self.RigidBodiesEdit.Append(id=wxID_GLOBALRESREFINE, kind=wx.ITEM_NORMAL,text='Global residue refine',
1309	help='Global setting of residue RB refinement flags')
1310	self.RigidBodiesEdit.Append(id=wxID_RBREMOVEALL, kind=wx.ITEM_NORMAL,text='Remove all rigid bodies',
1311	help='Remove all rigid body assignment for atoms')
1312	self.PostfillDataMenu()
1313	# end of GSAS-II menu definitions
1314
1315	def _init_ctrls(self, parent,name=None,size=None,pos=None):
1316	wx.Frame.__init__(
1317	self,parent=parent,
1318	#style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX \| wx.FRAME_FLOAT_ON_PARENT ,
1319	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX,
1320	size=size,pos=pos,title='GSAS-II data display')
1321	self._init_menus()
1322	if name:
1323	self.SetLabel(name)
1324	self.Show()
1325
1326	def __init__(self,parent,frame,data=None,name=None, size=None,pos=None):
1327	self.G2frame = frame
1328	self._init_ctrls(parent,name,size,pos)
1329	self.data = data
1330	clientSize = wx.ClientDisplayRect()
1331	Size = self.GetSize()
1332	xPos = clientSize[2]-Size[0]
1333	self.SetPosition(wx.Point(xPos,clientSize[1]+250))
1334	self.AtomGrid = []
1335	self.selectedRow = 0
1336
1337	def setSizePosLeft(self,Width):
1338	clientSize = wx.ClientDisplayRect()
1339	Width[1] = min(Width[1],clientSize[2]-300)
1340	Width[0] = max(Width[0],300)
1341	self.SetSize(Width)
1342	# self.SetPosition(wx.Point(clientSize[2]-Width[0],clientSize[1]+250))
1343
1344	def Clear(self):
1345	self.ClearBackground()
1346	self.DestroyChildren()
1347
1348
1349	################################################################################
1350	##### Notebook Tree Item editor
1351	################################################################################
1352	def UpdateNotebook(G2frame,data):
1353	'''Called when the data tree notebook entry is selected. Allows for
1354	editing of the text in that tree entry
1355	'''
1356	def OnNoteBook(event):
1357	data = G2frame.dataDisplay.GetValue().split('\n')
1358	G2frame.PatternTree.SetItemPyData(GetPatternTreeItemId(G2frame,G2frame.root,'Notebook'),data)
1359	if 'nt' not in os.name:
1360	G2frame.dataDisplay.AppendText('\n')
1361
1362	if G2frame.dataDisplay:
1363	G2frame.dataDisplay.Destroy()
1364	G2frame.dataFrame.SetLabel('Notebook')
1365	G2frame.dataDisplay = wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
1366	style=wx.TE_MULTILINE\|wx.TE_PROCESS_ENTER \| wx.TE_DONTWRAP)
1367	G2frame.dataDisplay.Bind(wx.EVT_TEXT_ENTER,OnNoteBook)
1368	G2frame.dataDisplay.Bind(wx.EVT_KILL_FOCUS,OnNoteBook)
1369	for line in data:
1370	G2frame.dataDisplay.AppendText(line+"\n")
1371	G2frame.dataDisplay.AppendText('Notebook entry @ '+time.ctime()+"\n")
1372	G2frame.dataFrame.setSizePosLeft([400,250])
1373
1374	################################################################################
1375	##### Controls Tree Item editor
1376	################################################################################
1377	def UpdateControls(G2frame,data):
1378	'''Edit overall GSAS-II controls in main Controls data tree entry
1379	'''
1380	#patch
1381	if 'deriv type' not in data:
1382	data = {}
1383	data['deriv type'] = 'analytic Hessian'
1384	data['min dM/M'] = 0.0001
1385	data['shift factor'] = 1.
1386	data['max cyc'] = 3
1387	data['F**2'] = False
1388	if 'shift factor' not in data:
1389	data['shift factor'] = 1.
1390	if 'max cyc' not in data:
1391	data['max cyc'] = 3
1392	if 'F**2' not in data:
1393	data['F**2'] = False
1394	if 'Author' not in data:
1395	data['Author'] = 'no name'
1396	if 'FreePrm1' not in data:
1397	data['FreePrm1'] = 'Sample humidity (%)'
1398	if 'FreePrm2' not in data:
1399	data['FreePrm2'] = 'Sample voltage (V)'
1400	if 'FreePrm3' not in data:
1401	data['FreePrm3'] = 'Applied load (MN)'
1402	if 'Copy2Next' not in data:
1403	data['Copy2Next'] = False
1404	if 'Reverse Seq' not in data:
1405	data['Reverse Seq'] = False
1406	if 'UsrReject' not in data:
1407	data['UsrReject'] = {'minF/sig':0,'MinExt':0.01,'MaxDF/F':20.,'MaxD':500.,'MinD':0.05}
1408
1409
1410	#end patch
1411
1412	def SeqSizer():
1413
1414	def OnSelectData(event):
1415	choices = GetPatternTreeDataNames(G2frame,['PWDR','HKLF',])
1416	sel = []
1417	try:
1418	if 'Seq Data' in data:
1419	for item in data['Seq Data']:
1420	sel.append(choices.index(item))
1421	sel = [choices.index(item) for item in data['Seq Data']]
1422	except ValueError: #data changed somehow - start fresh
1423	sel = []
1424	dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Sequential refinement',
1425	'Select dataset to include',choices)
1426	dlg.SetSelections(sel)
1427	names = []
1428	if dlg.ShowModal() == wx.ID_OK:
1429	for sel in dlg.GetSelections():
1430	names.append(choices[sel])
1431	data['Seq Data'] = names
1432	G2frame.EnableSeqRefineMenu()
1433	dlg.Destroy()
1434	wx.CallAfter(UpdateControls,G2frame,data)
1435
1436	def OnReverse(event):
1437	data['Reverse Seq'] = reverseSel.GetValue()
1438
1439	def OnCopySel(event):
1440	data['Copy2Next'] = copySel.GetValue()
1441
1442	seqSizer = wx.BoxSizer(wx.VERTICAL)
1443	dataSizer = wx.BoxSizer(wx.HORIZONTAL)
1444	dataSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Sequential Refinement: '),0,WACV)
1445	selSeqData = wx.Button(G2frame.dataDisplay,-1,label=' Select data')
1446	selSeqData.Bind(wx.EVT_BUTTON,OnSelectData)
1447	dataSizer.Add(selSeqData,0,WACV)
1448	SeqData = data.get('Seq Data',[])
1449	if not SeqData:
1450	lbl = ' (no data selected)'
1451	else:
1452	lbl = ' ('+str(len(SeqData))+' dataset(s) selected)'
1453
1454	dataSizer.Add(wx.StaticText(G2frame.dataDisplay,label=lbl),0,WACV)
1455	seqSizer.Add(dataSizer,0)
1456	if SeqData:
1457	selSizer = wx.BoxSizer(wx.HORIZONTAL)
1458	reverseSel = wx.CheckBox(G2frame.dataDisplay,-1,label=' Reverse order?')
1459	reverseSel.Bind(wx.EVT_CHECKBOX,OnReverse)
1460	reverseSel.SetValue(data['Reverse Seq'])
1461	selSizer.Add(reverseSel,0,WACV)
1462	copySel = wx.CheckBox(G2frame.dataDisplay,-1,label=' Copy results to next histogram?')
1463	copySel.Bind(wx.EVT_CHECKBOX,OnCopySel)
1464	copySel.SetValue(data['Copy2Next'])
1465	selSizer.Add(copySel,0,WACV)
1466	seqSizer.Add(selSizer,0)
1467	return seqSizer
1468
1469	def LSSizer():
1470
1471	def OnDerivType(event):
1472	data['deriv type'] = derivSel.GetValue()
1473	derivSel.SetValue(data['deriv type'])
1474	wx.CallAfter(UpdateControls,G2frame,data)
1475
1476	def OnConvergence(event):
1477	try:
1478	value = max(1.e-9,min(1.0,float(Cnvrg.GetValue())))
1479	except ValueError:
1480	value = 0.0001
1481	data['min dM/M'] = value
1482	Cnvrg.SetValue('%.2g'%(value))
1483
1484	def OnMaxCycles(event):
1485	data['max cyc'] = int(maxCyc.GetValue())
1486	maxCyc.SetValue(str(data['max cyc']))
1487
1488	def OnFactor(event):
1489	try:
1490	value = min(max(float(Factr.GetValue()),0.00001),100.)
1491	except ValueError:
1492	value = 1.0
1493	data['shift factor'] = value
1494	Factr.SetValue('%.5f'%(value))
1495
1496	def OnFsqRef(event):
1497	data['F**2'] = fsqRef.GetValue()
1498
1499	def OnUsrRej(event):
1500	Obj = event.GetEventObject()
1501	item,limits = Indx[Obj]
1502	try:
1503	value = min(max(float(Obj.GetValue()),limits[0]),limits[1])
1504	except ValueError:
1505	value = data['UsrReject'][item]
1506	data['UsrReject'][item] = value
1507	Obj.SetValue('%.2f'%(value))
1508
1509	LSSizer = wx.FlexGridSizer(cols=4,vgap=5,hgap=5)
1510	LSSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Refinement derivatives: '),0,WACV)
1511	Choice=['analytic Jacobian','numeric','analytic Hessian']
1512	derivSel = wx.ComboBox(parent=G2frame.dataDisplay,value=data['deriv type'],choices=Choice,
1513	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1514	derivSel.SetValue(data['deriv type'])
1515	derivSel.Bind(wx.EVT_COMBOBOX, OnDerivType)
1516
1517	LSSizer.Add(derivSel,0,WACV)
1518	LSSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Min delta-M/M: '),0,WACV)
1519	Cnvrg = wx.TextCtrl(G2frame.dataDisplay,-1,value='%.2g'%(data['min dM/M']),style=wx.TE_PROCESS_ENTER)
1520	Cnvrg.Bind(wx.EVT_TEXT_ENTER,OnConvergence)
1521	Cnvrg.Bind(wx.EVT_KILL_FOCUS,OnConvergence)
1522	LSSizer.Add(Cnvrg,0,WACV)
1523	Indx = {}
1524	if 'Hessian' in data['deriv type']:
1525	LSSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Max cycles: '),0,WACV)
1526	Choice = ['0','1','2','3','5','10','15','20']
1527	maxCyc = wx.ComboBox(parent=G2frame.dataDisplay,value=str(data['max cyc']),choices=Choice,
1528	style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1529	maxCyc.SetValue(str(data['max cyc']))
1530	maxCyc.Bind(wx.EVT_COMBOBOX, OnMaxCycles)
1531	LSSizer.Add(maxCyc,0,WACV)
1532	else:
1533	LSSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Initial shift factor: '),0,WACV)
1534	Factr = wx.TextCtrl(G2frame.dataDisplay,-1,value='%.5f'%(data['shift factor']),style=wx.TE_PROCESS_ENTER)
1535	Factr.Bind(wx.EVT_TEXT_ENTER,OnFactor)
1536	Factr.Bind(wx.EVT_KILL_FOCUS,OnFactor)
1537	LSSizer.Add(Factr,0,WACV)
1538	if G2frame.Sngl:
1539	userReject = data['UsrReject']
1540	usrRej = {'minF/sig':[' Min obs/sig (0-5): ',[0,5], ],'MinExt':[' Min extinct. (0-.9): ',[0,.9],],
1541	'MaxDF/F':[' Max delt-F/sig (3-1000): ',[3.,1000.],],'MaxD':[' Max d-spacing (3-500): ',[3,500],],
1542	'MinD':[' Min d-spacing (0.1-1.0): ',[0.1,1.0],]}
1543
1544	fsqRef = wx.CheckBox(G2frame.dataDisplay,-1,label='Refine HKLF as F^2? ')
1545	fsqRef.SetValue(data['F**2'])
1546	fsqRef.Bind(wx.EVT_CHECKBOX,OnFsqRef)
1547	LSSizer.Add(fsqRef,0,WACV)
1548	LSSizer.Add((1,0),)
1549	for item in usrRej:
1550	LSSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,label=usrRej[item][0]),0,WACV)
1551	usrrej = wx.TextCtrl(G2frame.dataDisplay,-1,value='%.2f'%(userReject[item]),style=wx.TE_PROCESS_ENTER)
1552	Indx[usrrej] = [item,usrRej[item][1]]
1553	usrrej.Bind(wx.EVT_TEXT_ENTER,OnUsrRej)
1554	usrrej.Bind(wx.EVT_KILL_FOCUS,OnUsrRej)
1555	LSSizer.Add(usrrej,0,WACV)
1556	return LSSizer
1557
1558	def AuthSizer():
1559
1560	def OnAuthor(event):
1561	data['Author'] = auth.GetValue()
1562
1563	Author = data['Author']
1564	authSizer = wx.BoxSizer(wx.HORIZONTAL)
1565	authSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' CIF Author (last, first):'),0,WACV)
1566	auth = wx.TextCtrl(G2frame.dataDisplay,-1,value=Author,style=wx.TE_PROCESS_ENTER)
1567	auth.Bind(wx.EVT_TEXT_ENTER,OnAuthor)
1568	auth.Bind(wx.EVT_KILL_FOCUS,OnAuthor)
1569	authSizer.Add(auth,0,WACV)
1570	return authSizer
1571
1572
1573	if G2frame.dataDisplay:
1574	G2frame.dataDisplay.Destroy()
1575	if not G2frame.dataFrame.GetStatusBar():
1576	Status = G2frame.dataFrame.CreateStatusBar()
1577	Status.SetStatusText('')
1578	G2frame.dataFrame.SetLabel('Controls')
1579	G2frame.dataDisplay = wx.Panel(G2frame.dataFrame)
1580	SetDataMenuBar(G2frame,G2frame.dataFrame.ControlsMenu)
1581	mainSizer = wx.BoxSizer(wx.VERTICAL)
1582	mainSizer.Add((5,5),0)
1583	mainSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Refinement Controls:'),0,WACV)
1584	mainSizer.Add(LSSizer())
1585	mainSizer.Add((5,5),0)
1586	mainSizer.Add(SeqSizer())
1587	mainSizer.Add((5,5),0)
1588	mainSizer.Add(AuthSizer())
1589	mainSizer.Add((5,5),0)
1590
1591	mainSizer.Layout()
1592	G2frame.dataDisplay.SetSizer(mainSizer)
1593	G2frame.dataDisplay.SetSize(mainSizer.Fit(G2frame.dataFrame))
1594	G2frame.dataFrame.setSizePosLeft(mainSizer.Fit(G2frame.dataFrame))
1595
1596	################################################################################
1597	##### Comments
1598	################################################################################
1599
1600	def UpdateComments(G2frame,data):
1601
1602	if G2frame.dataDisplay:
1603	G2frame.dataDisplay.Destroy()
1604	G2frame.dataFrame.SetLabel('Comments')
1605	G2frame.dataDisplay = wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
1606	style=wx.TE_MULTILINE\|wx.TE_READONLY\|wx.TE_DONTWRAP)
1607	for line in data:
1608	G2frame.dataDisplay.AppendText(line+'\n')
1609	G2frame.dataFrame.setSizePosLeft([400,250])
1610
1611	################################################################################
1612	##### Display of Sequential Results
1613	################################################################################
1614
1615	def UpdateSeqResults(G2frame,data,prevSize=None):
1616	"""
1617	Called when the Sequential Results data tree entry is selected
1618	to show results from a sequential refinement.
1619
1620	:param wx.Frame G2frame: main GSAS-II data tree windows
1621
1622	:param dict data: a dictionary containing the following items:
1623
1624	* 'histNames' - list of histogram names in order as processed by Sequential Refinement
1625	* 'varyList' - list of variables - identical over all refinements in sequence
1626	note that this is the original list of variables, prior to processing
1627	constraints.
1628	* 'variableLabels' -- a dict of labels to be applied to each parameter
1629	(this is created as an empty dict if not present in data).
1630	* keyed by histName - dictionaries for all data sets processed, which contains:
1631
1632	* 'variables'- result[0] from leastsq call
1633	* 'varyList' - list of variables passed to leastsq call (not same as above)
1634	* 'sig' - esds for variables
1635	* 'covMatrix' - covariance matrix from individual refinement
1636	* 'title' - histogram name; same as dict item name
1637	* 'newAtomDict' - new atom parameters after shifts applied
1638	* 'newCellDict' - refined cell parameters after shifts to A0-A5 from Dij terms applied'
1639	"""
1640
1641	def GetSampleParms():
1642	'''Make a dictionary of the sample parameters are not the same over the
1643	refinement series.
1644	'''
1645	if 'IMG' in histNames[0]:
1646	sampleParmDict = {'Sample load':[],}
1647	else:
1648	sampleParmDict = {'Temperature':[],'Pressure':[],'Time':[],
1649	'FreePrm1':[],'FreePrm2':[],'FreePrm3':[],'Omega':[],
1650	'Chi':[],'Phi':[],'Azimuth':[],}
1651	Controls = G2frame.PatternTree.GetItemPyData(
1652	GetPatternTreeItemId(G2frame,G2frame.root, 'Controls'))
1653	sampleParm = {}
1654	for name in histNames:
1655	if 'IMG' in name:
1656	for item in sampleParmDict:
1657	sampleParmDict[item].append(data[name]['parmDict'].get(item,0))
1658	else:
1659	Id = GetPatternTreeItemId(G2frame,G2frame.root,name)
1660	sampleData = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,Id,'Sample Parameters'))
1661	for item in sampleParmDict:
1662	sampleParmDict[item].append(sampleData.get(item,0))
1663	for item in sampleParmDict:
1664	frstValue = sampleParmDict[item][0]
1665	if np.any(np.array(sampleParmDict[item])-frstValue):
1666	if item.startswith('FreePrm'):
1667	sampleParm[Controls[item]] = sampleParmDict[item]
1668	else:
1669	sampleParm[item] = sampleParmDict[item]
1670	return sampleParm
1671
1672	def GetColumnInfo(col):
1673	'''returns column label, lists of values and errors (or None) for each column in the table
1674	for plotting. The column label is reformatted from Unicode to MatPlotLib encoding
1675	'''
1676	colName = G2frame.SeqTable.GetColLabelValue(col)
1677	plotName = variableLabels.get(colName,colName)
1678	plotName = plotSpCharFix(plotName)
1679	return plotName,colList[col],colSigs[col]
1680
1681	def PlotSelect(event):
1682	'Plots a row (covariance) or column on double-click'
1683	cols = G2frame.dataDisplay.GetSelectedCols()
1684	rows = G2frame.dataDisplay.GetSelectedRows()
1685	if cols:
1686	G2plt.PlotSelectedSequence(G2frame,cols,GetColumnInfo,SelectXaxis)
1687	elif rows:
1688	name = histNames[rows[0]] #only does 1st one selected
1689	G2plt.PlotCovariance(G2frame,data[name])
1690	else:
1691	G2frame.ErrorDialog(
1692	'Select row or columns',
1693	'Nothing selected in table. Click on column or row label(s) to plot. N.B. Grid selection can be a bit funky.'
1694	)
1695
1696	def OnPlotSelSeq(event):
1697	'plot the selected columns or row from menu command'
1698	cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
1699	rows = G2frame.dataDisplay.GetSelectedRows()
1700	if cols:
1701	G2plt.PlotSelectedSequence(G2frame,cols,GetColumnInfo,SelectXaxis)
1702	elif rows:
1703	name = histNames[rows[0]] #only does 1st one selected
1704	G2plt.PlotCovariance(G2frame,data[name])
1705	else:
1706	G2frame.ErrorDialog(
1707	'Select columns',
1708	'No columns or rows selected in table. Click on row or column labels to select fields for plotting.'
1709	)
1710
1711	def OnAveSelSeq(event):
1712	'average the selected columns from menu command'
1713	cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
1714	if cols:
1715	for col in cols:
1716	ave = np.mean(GetColumnInfo(col)[1])
1717	sig = np.std(GetColumnInfo(col)[1])
1718	print ' Average for '+G2frame.SeqTable.GetColLabelValue(col)+': '+'%.6g'%(ave)+' +/- '+'%.6g'%(sig)
1719	else:
1720	G2frame.ErrorDialog(
1721	'Select columns',
1722	'No columns selected in table. Click on column labels to select fields for averaging.'
1723	)
1724
1725	def OnRenameSelSeq(event):
1726	cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
1727	colNames = [G2frame.SeqTable.GetColLabelValue(c) for c in cols]
1728	newNames = colNames[:]
1729	for i,name in enumerate(colNames):
1730	if name in variableLabels:
1731	newNames[i] = variableLabels[name]
1732	if not cols:
1733	G2frame.ErrorDialog('Select columns',
1734	'No columns selected in table. Click on column labels to select fields for rename.')
1735	return
1736	dlg = G2G.MultiStringDialog(G2frame.dataDisplay,'Set column names',colNames,newNames)
1737	if dlg.Show():
1738	newNames = dlg.GetValues()
1739	variableLabels.update(dict(zip(colNames,newNames)))
1740	data['variableLabels'] = variableLabels
1741	dlg.Destroy()
1742	UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables
1743	G2plt.PlotSelectedSequence(G2frame,cols,GetColumnInfo,SelectXaxis)
1744
1745	def OnReOrgSelSeq(event):
1746	'Reorder the columns'
1747	G2G.GetItemOrder(G2frame,VaryListChanges,vallookup,posdict)
1748	UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables
1749
1750	def OnSaveSelSeqCSV(event):
1751	'export the selected columns to a .csv file from menu command'
1752	OnSaveSelSeq(event,csv=True)
1753
1754	def OnSaveSeqCSV(event):
1755	'export all columns to a .csv file from menu command'
1756	OnSaveSelSeq(event,csv=True,allcols=True)
1757
1758	def OnSaveSelSeq(event,csv=False,allcols=False):
1759	'export the selected columns to a .txt or .csv file from menu command'
1760	def WriteCSV():
1761	def WriteList(headerItems):
1762	line = ''
1763	for lbl in headerItems:
1764	if line: line += ','
1765	line += '"'+lbl+'"'
1766	return line
1767	head = ['name']
1768	for col in cols:
1769	item = G2frame.SeqTable.GetColLabelValue(col)
1770	# get rid of labels that have Unicode characters
1771	if not all([ord(c) < 128 and ord(c) != 0 for c in item]): item = '?'
1772	if col in havesig:
1773	head += [item,'esd-'+item]
1774	else:
1775	head += [item]
1776	SeqFile.write(WriteList(head)+'\n')
1777	for row,name in enumerate(saveNames):
1778	line = '"'+saveNames[row]+'"'
1779	for col in cols:
1780	if col in havesig:
1781	line += ','+str(saveData[col][row])+','+str(saveSigs[col][row])
1782	else:
1783	line += ','+str(saveData[col][row])
1784	SeqFile.write(line+'\n')
1785	def WriteSeq():
1786	lenName = len(saveNames[0])
1787	line = ' %s '%('name'.center(lenName))
1788	for col in cols:
1789	item = G2frame.SeqTable.GetColLabelValue(col)
1790	if col in havesig:
1791	line += ' %12s %12s '%(item.center(12),'esd'.center(12))
1792	else:
1793	line += ' %12s '%(item.center(12))
1794	SeqFile.write(line+'\n')
1795	for row,name in enumerate(saveNames):
1796	line = " '%s' "%(saveNames[row])
1797	for col in cols:
1798	if col in havesig:
1799	line += ' %12.6f %12.6f '%(saveData[col][row],saveSigs[col][row])
1800	else:
1801	line += ' %12.6f '%saveData[col][row]
1802	SeqFile.write(line+'\n')
1803
1804	# start of OnSaveSelSeq code
1805	if allcols:
1806	cols = range(G2frame.SeqTable.GetNumberCols())
1807	else:
1808	cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
1809	nrows = G2frame.SeqTable.GetNumberRows()
1810	if not cols:
1811	G2frame.ErrorDialog('Select columns',
1812	'No columns selected in table. Click on column labels to select fields for output.')
1813	return
1814	saveNames = [G2frame.SeqTable.GetRowLabelValue(r) for r in range(nrows)]
1815	saveData = {}
1816	saveSigs = {}
1817	havesig = []
1818	for col in cols:
1819	name,vals,sigs = GetColumnInfo(col)
1820	saveData[col] = vals
1821	if sigs:
1822	havesig.append(col)
1823	saveSigs[col] = sigs
1824	if csv:
1825	wild = 'CSV output file (.csv)\|.csv'
1826	else:
1827	wild = 'Text output file (.txt)\|.txt'
1828	dlg = wx.FileDialog(
1829	G2frame,
1830	'Choose text output file for your selection', '.', '',
1831	wild,wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1832	try:
1833	if dlg.ShowModal() == wx.ID_OK:
1834	SeqTextFile = dlg.GetPath()
1835	SeqTextFile = G2IO.FileDlgFixExt(dlg,SeqTextFile)
1836	SeqFile = open(SeqTextFile,'w')
1837	if csv:
1838	WriteCSV()
1839	else:
1840	WriteSeq()
1841	SeqFile.close()
1842	finally:
1843	dlg.Destroy()
1844
1845	def striphist(var,insChar=''):
1846	'strip a histogram number from a var name'
1847	sv = var.split(':')
1848	if len(sv) <= 1: return var
1849	if sv[1]:
1850	sv[1] = insChar
1851	return ':'.join(sv)
1852
1853	def plotSpCharFix(lbl):
1854	'Change selected unicode characters to their matplotlib equivalent'
1855	for u,p in [
1856	(u'\u03B1',r'$\alpha$'),
1857	(u'\u03B2',r'$\beta$'),
1858	(u'\u03B3',r'$\gamma$'),
1859	(u'\u0394\u03C7',r'$\Delta\chi$'),
1860	]:
1861	lbl = lbl.replace(u,p)
1862	return lbl
1863
1864	def SelectXaxis():
1865	'returns a selected column number (or None) as the X-axis selection'
1866	ncols = G2frame.SeqTable.GetNumberCols()
1867	colNames = [G2frame.SeqTable.GetColLabelValue(r) for r in range(ncols)]
1868	dlg = G2G.G2SingleChoiceDialog(
1869	G2frame.dataDisplay,
1870	'Select x-axis parameter for plot or Cancel for sequence number',
1871	'Select X-axis',
1872	colNames)
1873	try:
1874	if dlg.ShowModal() == wx.ID_OK:
1875	col = dlg.GetSelection()
1876	else:
1877	col = None
1878	finally:
1879	dlg.Destroy()
1880	return col
1881
1882	def EnablePseudoVarMenus():
1883	'Enables or disables the PseudoVar menu items that require existing defs'
1884	if Controls['SeqPseudoVars']:
1885	val = True
1886	else:
1887	val = False
1888	G2frame.dataFrame.SequentialPvars.Enable(wxDELSEQVAR,val)
1889	G2frame.dataFrame.SequentialPvars.Enable(wxEDITSEQVAR,val)
1890
1891	def DelPseudoVar(event):
1892	'Ask the user to select a pseudo var expression to delete'
1893	choices = Controls['SeqPseudoVars'].keys()
1894	selected = G2G.ItemSelector(
1895	choices,G2frame.dataFrame,
1896	multiple=True,
1897	title='Select expressions to remove',
1898	header='Delete expression')
1899	if selected is None: return
1900	for item in selected:
1901	del Controls['SeqPseudoVars'][choices[item]]
1902	if selected:
1903	UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables
1904
1905	def EditPseudoVar(event):
1906	'Edit an existing pseudo var expression'
1907	choices = Controls['SeqPseudoVars'].keys()
1908	if len(choices) == 1:
1909	selected = 0
1910	else:
1911	selected = G2G.ItemSelector(
1912	choices,G2frame.dataFrame,
1913	multiple=False,
1914	title='Select an expression to edit',
1915	header='Edit expression')
1916	if selected is not None:
1917	dlg = G2exG.ExpressionDialog(
1918	G2frame.dataDisplay,PSvarDict,
1919	Controls['SeqPseudoVars'][choices[selected]],
1920	header="Edit the PseudoVar expression",
1921	VarLabel="PseudoVar #"+str(selected+1),
1922	fit=False)
1923	newobj = dlg.Show(True)
1924	if newobj:
1925	calcobj = G2obj.ExpressionCalcObj(newobj)
1926	del Controls['SeqPseudoVars'][choices[selected]]
1927	Controls['SeqPseudoVars'][calcobj.eObj.expression] = newobj
1928	UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables
1929
1930	def AddNewPseudoVar(event):
1931	'Create a new pseudo var expression'
1932	dlg = G2exG.ExpressionDialog(
1933	G2frame.dataDisplay,PSvarDict,
1934	header='Enter an expression for a PseudoVar here',
1935	VarLabel = "New PseudoVar",
1936	fit=False)
1937	obj = dlg.Show(True)
1938	dlg.Destroy()
1939	if obj:
1940	calcobj = G2obj.ExpressionCalcObj(obj)
1941	Controls['SeqPseudoVars'][calcobj.eObj.expression] = obj
1942	UpdateSeqResults(G2frame,data,G2frame.dataDisplay.GetSize()) # redisplay variables
1943
1944	def UpdateParmDict(parmDict):
1945	'''generate the atom positions and the direct & reciprocal cell values,
1946	because they might be needed to evaluate the pseudovar
1947	'''
1948	Ddict = dict(zip(['D11','D22','D33','D12','D13','D23'],
1949	['A'+str(i) for i in range(6)])
1950	)
1951	delList = []
1952	phaselist = []
1953	for item in parmDict:
1954	if ':' not in item: continue
1955	key = item.split(':')
1956	if len(key) < 3: continue
1957	# remove the dA[xyz] terms, they would only bring confusion
1958	if key[2].startswith('dA'):
1959	delList.append(item)
1960	# compute and update the corrected reciprocal cell terms using the Dij values
1961	elif key[2] in Ddict:
1962	if key[0] not in phaselist: phaselist.append(key[0])
1963	akey = key[0]+'::'+Ddict[key[2]]
1964	parmDict[akey] -= parmDict[item]
1965	delList.append(item)
1966	for item in delList:
1967	del parmDict[item]
1968	for i in phaselist:
1969	pId = int(i)
1970	# apply cell symmetry
1971	A,zeros = G2stIO.cellFill(str(pId)+'::',SGdata[pId],parmDict,zeroDict[pId])
1972	# convert to direct cell & add the unique terms to the dictionary
1973	for i,val in enumerate(G2lat.A2cell(A)):
1974	if i in uniqCellIndx[pId]:
1975	lbl = str(pId)+'::'+cellUlbl[i]
1976	parmDict[lbl] = val
1977	lbl = str(pId)+'::'+'vol'
1978	parmDict[lbl] = G2lat.calc_V(A)
1979	return parmDict
1980
1981	def EvalPSvarDeriv(calcobj,parmDict,sampleDict,var,ESD):
1982	'''Evaluate an expression derivative with respect to a
1983	GSAS-II variable name.
1984
1985	Note this likely could be faster if the loop over calcobjs were done
1986	inside after the Dict was created.
1987	'''
1988	step = ESD/10
1989	Ddict = dict(zip(['D11','D22','D33','D12','D13','D23'],
1990	['A'+str(i) for i in range(6)])
1991	)
1992	results = []
1993	phaselist = []
1994	VparmDict = sampleDict.copy()
1995	for incr in step,-step:
1996	VparmDict.update(parmDict.copy())
1997	# as saved, the parmDict has updated 'A[xyz]' values, but 'dA[xyz]'
1998	# values are not zeroed: fix that!
1999	VparmDict.update({item:0.0 for item in parmDict if 'dA' in item})
2000	VparmDict[var] += incr
2001	G2mv.Dict2Map(VparmDict,[]) # apply constraints
2002	# generate the atom positions and the direct & reciprocal cell values now, because they might
2003	# needed to evaluate the pseudovar
2004	for item in VparmDict:
2005	if item in sampleDict:
2006	continue
2007	if ':' not in item: continue
2008	key = item.split(':')
2009	if len(key) < 3: continue
2010	# apply any new shifts to atom positions
2011	if key[2].startswith('dA'):
2012	VparmDict[''.join(item.split('d'))] += VparmDict[item]
2013	VparmDict[item] = 0.0
2014	# compute and update the corrected reciprocal cell terms using the Dij values
2015	if key[2] in Ddict:
2016	if key[0] not in phaselist: phaselist.append(key[0])
2017	akey = key[0]+'::'+Ddict[key[2]]
2018	VparmDict[akey] -= VparmDict[item]
2019	for i in phaselist:
2020	pId = int(i)
2021	# apply cell symmetry
2022	A,zeros = G2stIO.cellFill(str(pId)+'::',SGdata[pId],VparmDict,zeroDict[pId])
2023	# convert to direct cell & add the unique terms to the dictionary
2024	for i,val in enumerate(G2lat.A2cell(A)):
2025	if i in uniqCellIndx[pId]:
2026	lbl = str(pId)+'::'+cellUlbl[i]
2027	VparmDict[lbl] = val
2028	lbl = str(pId)+'::'+'vol'
2029	VparmDict[lbl] = G2lat.calc_V(A)
2030	# dict should be fully updated, use it & calculate
2031	calcobj.SetupCalc(VparmDict)
2032	results.append(calcobj.EvalExpression())
2033	return (results[0] - results[1]) / (2.*step)
2034
2035	def EnableParFitEqMenus():
2036	'Enables or disables the Parametric Fit menu items that require existing defs'
2037	if Controls['SeqParFitEqList']:
2038	val = True
2039	else:
2040	val = False
2041	G2frame.dataFrame.SequentialPfit.Enable(wxDELPARFIT,val)
2042	G2frame.dataFrame.SequentialPfit.Enable(wxEDITPARFIT,val)
2043	G2frame.dataFrame.SequentialPfit.Enable(wxDOPARFIT,val)
2044
2045	def ParEqEval(Values,calcObjList,varyList):
2046	'''Evaluate the parametric expression(s)
2047	:param list Values: a list of values for each variable parameter
2048	:param list calcObjList: a list of :class:`GSASIIobj.ExpressionCalcObj`
2049	expression objects to evaluate
2050	:param list varyList: a list of variable names for each value in Values
2051	'''
2052	result = []
2053	for calcobj in calcObjList:
2054	calcobj.UpdateVars(varyList,Values)
2055	result.append((calcobj.depVal-calcobj.EvalExpression())/calcobj.depSig)
2056	return result
2057
2058	def DoParEqFit(event,eqObj=None):
2059	'Parametric fit minimizer'
2060	varyValueDict = {} # dict of variables and their initial values
2061	calcObjList = [] # expression objects, ready to go for each data point
2062	if eqObj is not None:
2063	eqObjList = [eqObj,]
2064	else:
2065	eqObjList = Controls['SeqParFitEqList']
2066	UseFlags = G2frame.SeqTable.GetColValues(0)
2067	for obj in eqObjList:
2068	expr = obj.expression
2069	# assemble refined vars for this equation
2070	varyValueDict.update({var:val for var,val in obj.GetVariedVarVal()})
2071	# lookup dependent var position
2072	depVar = obj.GetDepVar()
2073	if depVar in colLabels:
2074	indx = colLabels.index(depVar)
2075	else:
2076	raise Exception('Dependent variable '+depVar+' not found')
2077	# assemble a list of the independent variables
2078	indepVars = obj.GetIndependentVars()
2079	# loop over each datapoint
2080	for j,row in enumerate(zip(*colList)):
2081	if not UseFlags[j]: continue
2082	# assemble equations to fit
2083	calcobj = G2obj.ExpressionCalcObj(obj)
2084	# prepare a dict of needed independent vars for this expression
2085	indepVarDict = {var:row[i] for i,var in enumerate(colLabels) if var in indepVars}
2086	calcobj.SetupCalc(indepVarDict)
2087	# values and sigs for current value of dependent var
2088	calcobj.depVal = row[indx]
2089	calcobj.depSig = colSigs[indx][j]
2090	calcObjList.append(calcobj)
2091	# varied parameters
2092	varyList = varyValueDict.keys()
2093	values = varyValues = [varyValueDict[key] for key in varyList]
2094	if not varyList:
2095	print 'no variables to refine!'
2096	return
2097	try:
2098	result = so.leastsq(ParEqEval,varyValues,full_output=True, #ftol=Ftol,
2099	args=(calcObjList,varyList)
2100	)
2101	values = result[0]
2102	covar = result[1]
2103	if covar is None:
2104	raise Exception
2105	esdDict = {}
2106	for i,avar in enumerate(varyList):
2107	esdDict[avar] = np.sqrt(covar[i,i])
2108	except:
2109	print('====> Fit failed')
2110	return
2111	print('==== Fit Results ====')
2112	for obj in eqObjList:
2113	obj.UpdateVariedVars(varyList,values)
2114	ind = ' '
2115	print(' '+obj.GetDepVar()+' = '+obj.expression)
2116	for var in obj.assgnVars:
2117	print(ind+var+' = '+obj.assgnVars[var])
2118	for var in obj.freeVars:
2119	avar = "::"+obj.freeVars[var][0]
2120	val = obj.freeVars[var][1]
2121	if obj.freeVars[var][2]:
2122	print(ind+var+' = '+avar + " = " + G2mth.ValEsd(val,esdDict[avar]))
2123	else:
2124	print(ind+var+' = '+avar + " =" + G2mth.ValEsd(val,0))
2125	# create a plot for each parametric variable
2126	for fitnum,obj in enumerate(eqObjList):
2127	calcobj = G2obj.ExpressionCalcObj(obj)
2128	# lookup dependent var position
2129	indx = colLabels.index(obj.GetDepVar())
2130	# assemble a list of the independent variables
2131	indepVars = obj.GetIndependentVars()
2132	# loop over each datapoint
2133	fitvals = []
2134	for j,row in enumerate(zip(*colList)):
2135	calcobj.SetupCalc(
2136	{var:row[i] for i,var in enumerate(colLabels) if var in indepVars}
2137	)
2138	fitvals.append(calcobj.EvalExpression())
2139	G2plt.PlotSelectedSequence(
2140	G2frame,[indx],GetColumnInfo,SelectXaxis,
2141	fitnum,fitvals)
2142
2143	def SingleParEqFit(eqObj):
2144	DoParEqFit(None,eqObj)
2145
2146	def DelParFitEq(event):
2147	'Ask the user to select function to delete'
2148	txtlst = [obj.GetDepVar()+' = '+obj.expression for obj in Controls['SeqParFitEqList']]
2149	selected = G2G.ItemSelector(
2150	txtlst,G2frame.dataFrame,
2151	multiple=True,
2152	title='Select a parametric equation(s) to remove',
2153	header='Delete equation')
2154	if selected is None: return
2155	Controls['SeqParFitEqList'] = [obj for i,obj in enumerate(Controls['SeqParFitEqList']) if i not in selected]
2156	EnableParFitEqMenus()
2157	if Controls['SeqParFitEqList']: DoParEqFit(event)
2158
2159	def EditParFitEq(event):
2160	'Edit an existing parametric equation'
2161	txtlst = [obj.GetDepVar()+' = '+obj.expression for obj in Controls['SeqParFitEqList']]
2162	if len(txtlst) == 1:
2163	selected = 0
2164	else:
2165	selected = G2G.ItemSelector(
2166	txtlst,G2frame.dataFrame,
2167	multiple=False,
2168	title='Select a parametric equation to edit',
2169	header='Edit equation')
2170	if selected is not None:
2171	dlg = G2exG.ExpressionDialog(
2172	G2frame.dataDisplay,indepVarDict,
2173	Controls['SeqParFitEqList'][selected],
2174	depVarDict=depVarDict,
2175	header="Edit the formula for this minimization function",
2176	ExtraButton=['Fit',SingleParEqFit])
2177	newobj = dlg.Show(True)
2178	if newobj:
2179	calcobj = G2obj.ExpressionCalcObj(newobj)
2180	Controls['SeqParFitEqList'][selected] = newobj
2181	EnableParFitEqMenus()
2182	if Controls['SeqParFitEqList']: DoParEqFit(event)
2183
2184	def AddNewParFitEq(event):
2185	'Create a new parametric equation to be fit to sequential results'
2186
2187	# compile the variable names used in previous freevars to avoid accidental name collisions
2188	usedvarlist = []
2189	for obj in Controls['SeqParFitEqList']:
2190	for var in obj.freeVars:
2191	if obj.freeVars[var][0] not in usedvarlist: usedvarlist.append(obj.freeVars[var][0])
2192
2193	dlg = G2exG.ExpressionDialog(
2194	G2frame.dataDisplay,indepVarDict,
2195	depVarDict=depVarDict,
2196	header='Define an equation to minimize in the parametric fit',
2197	ExtraButton=['Fit',SingleParEqFit],
2198	usedVars=usedvarlist)
2199	obj = dlg.Show(True)
2200	dlg.Destroy()
2201	if obj:
2202	Controls['SeqParFitEqList'].append(obj)
2203	EnableParFitEqMenus()
2204	if Controls['SeqParFitEqList']: DoParEqFit(event)
2205
2206	def CopyParFitEq(event):
2207	'Copy an existing parametric equation to be fit to sequential results'
2208	# compile the variable names used in previous freevars to avoid accidental name collisions
2209	usedvarlist = []
2210	for obj in Controls['SeqParFitEqList']:
2211	for var in obj.freeVars:
2212	if obj.freeVars[var][0] not in usedvarlist: usedvarlist.append(obj.freeVars[var][0])
2213	txtlst = [obj.GetDepVar()+' = '+obj.expression for obj in Controls['SeqParFitEqList']]
2214	if len(txtlst) == 1:
2215	selected = 0
2216	else:
2217	selected = G2G.ItemSelector(
2218	txtlst,G2frame.dataFrame,
2219	multiple=False,
2220	title='Select a parametric equation to copy',
2221	header='Copy equation')
2222	if selected is not None:
2223	newEqn = copy.deepcopy(Controls['SeqParFitEqList'][selected])
2224	for var in newEqn.freeVars:
2225	newEqn.freeVars[var][0] = G2obj.MakeUniqueLabel(newEqn.freeVars[var][0],usedvarlist)
2226	dlg = G2exG.ExpressionDialog(
2227	G2frame.dataDisplay,indepVarDict,
2228	newEqn,
2229	depVarDict=depVarDict,
2230	header="Edit the formula for this minimization function",
2231	ExtraButton=['Fit',SingleParEqFit])
2232	newobj = dlg.Show(True)
2233	if newobj:
2234	calcobj = G2obj.ExpressionCalcObj(newobj)
2235	Controls['SeqParFitEqList'].append(newobj)
2236	EnableParFitEqMenus()
2237	if Controls['SeqParFitEqList']: DoParEqFit(event)
2238
2239	def GridSetToolTip(row,col):
2240	'''Routine to show standard uncertainties for each element in table
2241	as a tooltip
2242	'''
2243	if colSigs[col]:
2244	return u'\u03c3 = '+str(colSigs[col][row])
2245	return ''
2246
2247	def GridColLblToolTip(col):
2248	'''Define a tooltip for a column. This will be the user-entered value
2249	(from data['variableLabels']) or the default name
2250	'''
2251	if col < 0 or col > len(colLabels):
2252	print 'Illegal column #',col
2253	return
2254	var = colLabels[col]
2255	return variableLabels.get(var,G2obj.fmtVarDescr(var))
2256
2257	def SetLabelString(event):
2258	'''Define or edit the label for a column in the table, to be used
2259	as a tooltip and for plotting
2260	'''
2261	col = event.GetCol()
2262	if col < 0 or col > len(colLabels):
2263	return
2264	var = colLabels[col]
2265	lbl = variableLabels.get(var,G2obj.fmtVarDescr(var))
2266	dlg = G2G.SingleStringDialog(G2frame.dataFrame,'Set variable label',
2267	'Set a new name for variable '+var,lbl,size=(400,-1))
2268	if dlg.Show():
2269	variableLabels[var] = dlg.GetValue()
2270	dlg.Destroy()
2271
2272	#def GridRowLblToolTip(row): return 'Row ='+str(row)
2273
2274	# lookup table for unique cell parameters by symmetry
2275	cellGUIlist = [
2276	[['m3','m3m'],(0,)],
2277	[['3R','3mR'],(0,3)],
2278	[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],(0,2)],
2279	[['mmm'],(0,1,2)],
2280	[['2/m'+'a'],(0,1,2,3)],
2281	[['2/m'+'b'],(0,1,2,4)],
2282	[['2/m'+'c'],(0,1,2,5)],
2283	[['-1'],(0,1,2,3,4,5)],
2284	]
2285	# cell labels
2286	cellUlbl = ('a','b','c',u'\u03B1',u'\u03B2',u'\u03B3') # unicode a,b,c,alpha,beta,gamma
2287
2288	#======================================================================
2289	# start processing sequential results here (UpdateSeqResults)
2290	#======================================================================
2291	if not data:
2292	print 'No sequential refinement results'
2293	return
2294	variableLabels = data.get('variableLabels',{})
2295	data['variableLabels'] = variableLabels
2296	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
2297	Controls = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.root,'Controls'))
2298	# create a place to store Pseudo Vars & Parametric Fit functions, if not present
2299	if 'SeqPseudoVars' not in Controls: Controls['SeqPseudoVars'] = {}
2300	if 'SeqParFitEqList' not in Controls: Controls['SeqParFitEqList'] = []
2301	histNames = data['histNames']
2302	if G2frame.dataDisplay:
2303	G2frame.dataDisplay.Destroy()
2304	if not G2frame.dataFrame.GetStatusBar():
2305	Status = G2frame.dataFrame.CreateStatusBar()
2306	Status.SetStatusText("Select column to export; Double click on column to plot data; on row for Covariance")
2307	sampleParms = GetSampleParms()
2308
2309	# make dict of varied atom coords keyed by absolute position
2310	newAtomDict = data[histNames[0]].get('newAtomDict',{}) # dict with atom positions; relative & absolute
2311	# Possible error: the next might need to be data[histNames[0]]['varyList']
2312	# error will arise if there constraints on coordinates?
2313	atomLookup = {newAtomDict[item][0]:item for item in newAtomDict if item in data['varyList']}
2314
2315	# make dict of varied cell parameters equivalents
2316	ESDlookup = {} # provides the Dij term for each Ak term (where terms are refined)
2317	Dlookup = {} # provides the Ak term for each Dij term (where terms are refined)
2318	# N.B. These Dij vars are missing a histogram #
2319	newCellDict = data[histNames[0]].get('newCellDict',{})
2320	for item in newCellDict:
2321	if item in data['varyList']:
2322	ESDlookup[newCellDict[item][0]] = item
2323	Dlookup[item] = newCellDict[item][0]
2324	# add coordinate equivalents to lookup table
2325	for parm in atomLookup:
2326	Dlookup[atomLookup[parm]] = parm
2327	ESDlookup[parm] = atomLookup[parm]
2328
2329	# get unit cell & symmetry for all phases & initial stuff for later use
2330	RecpCellTerms = {}
2331	SGdata = {}
2332	uniqCellIndx = {}
2333	initialCell = {}
2334	RcellLbls = {}
2335	zeroDict = {}
2336	Rcelldict = {}
2337	for phase in Phases:
2338	phasedict = Phases[phase]
2339	pId = phasedict['pId']
2340	pfx = str(pId)+'::' # prefix for A values from phase
2341	RcellLbls[pId] = [pfx+'A'+str(i) for i in range(6)]
2342	RecpCellTerms[pId] = G2lat.cell2A(phasedict['General']['Cell'][1:7])
2343	zeroDict[pId] = dict(zip(RcellLbls[pId],6*[0.,]))
2344	SGdata[pId] = phasedict['General']['SGData']
2345	Rcelldict.update({lbl:val for lbl,val in zip(RcellLbls[pId],RecpCellTerms[pId])})
2346	laue = SGdata[pId]['SGLaue']
2347	if laue == '2/m':
2348	laue += SGdata[pId]['SGUniq']
2349	for symlist,celllist in cellGUIlist:
2350	if laue in symlist:
2351	uniqCellIndx[pId] = celllist
2352	break
2353	else: # should not happen
2354	uniqCellIndx[pId] = range(6)
2355	for i in uniqCellIndx[pId]:
2356	initialCell[str(pId)+'::A'+str(i)] = RecpCellTerms[pId][i]
2357
2358	SetDataMenuBar(G2frame,G2frame.dataFrame.SequentialMenu)
2359	G2frame.dataFrame.SetLabel('Sequential refinement results')
2360	if not G2frame.dataFrame.GetStatusBar():
2361	Status = G2frame.dataFrame.CreateStatusBar()
2362	Status.SetStatusText('')
2363	G2frame.dataFrame.Bind(wx.EVT_MENU, OnRenameSelSeq, id=wxID_RENAMESEQSEL)
2364	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSelSeq, id=wxID_SAVESEQSEL)
2365	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSelSeqCSV, id=wxID_SAVESEQSELCSV)
2366	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSeqCSV, id=wxID_SAVESEQCSV)
2367	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotSelSeq, id=wxID_PLOTSEQSEL)
2368	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAveSelSeq, id=wxID_AVESEQSEL)
2369	G2frame.dataFrame.Bind(wx.EVT_MENU, OnReOrgSelSeq, id=wxID_ORGSEQSEL)
2370	G2frame.dataFrame.Bind(wx.EVT_MENU, AddNewPseudoVar, id=wxADDSEQVAR)
2371	G2frame.dataFrame.Bind(wx.EVT_MENU, DelPseudoVar, id=wxDELSEQVAR)
2372	G2frame.dataFrame.Bind(wx.EVT_MENU, EditPseudoVar, id=wxEDITSEQVAR)
2373	G2frame.dataFrame.Bind(wx.EVT_MENU, AddNewParFitEq, id=wxADDPARFIT)
2374	G2frame.dataFrame.Bind(wx.EVT_MENU, CopyParFitEq, id=wxCOPYPARFIT)
2375	G2frame.dataFrame.Bind(wx.EVT_MENU, DelParFitEq, id=wxDELPARFIT)
2376	G2frame.dataFrame.Bind(wx.EVT_MENU, EditParFitEq, id=wxEDITPARFIT)
2377	G2frame.dataFrame.Bind(wx.EVT_MENU, DoParEqFit, id=wxDOPARFIT)
2378	EnablePseudoVarMenus()
2379	EnableParFitEqMenus()
2380
2381	# scan for locations where the variables change
2382	VaryListChanges = [] # histograms where there is a change
2383	combinedVaryList = []
2384	firstValueDict = {}
2385	vallookup = {}
2386	posdict = {}
2387	prevVaryList = []
2388	for i,name in enumerate(histNames):
2389	for var,val,sig in zip(data[name]['varyList'],data[name]['variables'],data[name]['sig']):
2390	svar = striphist(var,'*') # wild-carded
2391	if svar not in combinedVaryList:
2392	# add variables to list as they appear
2393	combinedVaryList.append(svar)
2394	firstValueDict[svar] = (val,sig)
2395	if prevVaryList != data[name]['varyList']: # this refinement has a different refinement list from previous
2396	prevVaryList = data[name]['varyList']
2397	vallookup[name] = dict(zip(data[name]['varyList'],data[name]['variables']))
2398	posdict[name] = {}
2399	for var in data[name]['varyList']:
2400	svar = striphist(var,'*')
2401	posdict[name][combinedVaryList.index(svar)] = svar
2402	VaryListChanges.append(name)
2403	if len(VaryListChanges) > 1:
2404	G2frame.dataFrame.SequentialFile.Enable(wxID_ORGSEQSEL,True)
2405	else:
2406	G2frame.dataFrame.SequentialFile.Enable(wxID_ORGSEQSEL,False)
2407	#-----------------------------------------------------------------------------------
2408	# build up the data table by columns -----------------------------------------------
2409	nRows = len(histNames)
2410	colList = [nRows*[True]]
2411	colSigs = [None]
2412	colLabels = ['Use']
2413	Types = [wg.GRID_VALUE_BOOL]
2414	# start with Rwp values
2415	if 'IMG ' not in histNames[0][:4]:
2416	colList += [[data[name]['Rvals']['Rwp'] for name in histNames]]
2417	colSigs += [None]
2418	colLabels += ['Rwp']
2419	Types += [wg.GRID_VALUE_FLOAT+':10,3',]
2420	# add % change in Chi^2 in last cycle
2421	if histNames[0][:4] not in ['SASD','IMG '] and Controls.get('ShowCell'):
2422	colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]]
2423	colSigs += [None]
2424	colLabels += [u'\u0394\u03C7\u00B2 (%)']
2425	Types += [wg.GRID_VALUE_FLOAT,]
2426	deltaChiCol = len(colLabels)-1
2427	# add changing sample parameters to table
2428	for key in sampleParms:
2429	colList += [sampleParms[key]]
2430	colSigs += [None]
2431	colLabels += [key]
2432	Types += [wg.GRID_VALUE_FLOAT,]
2433	sampleDict = {}
2434	for i,name in enumerate(histNames):
2435	sampleDict[name] = dict(zip(sampleParms.keys(),[sampleParms[key][i] for key in sampleParms.keys()]))
2436	# add unique cell parameters TODO: review this where the cell symmetry changes (when possible)
2437	if Controls.get('ShowCell',False):
2438	for pId in sorted(RecpCellTerms):
2439	pfx = str(pId)+'::' # prefix for A values from phase
2440	cells = []
2441	cellESDs = []
2442	colLabels += [pfx+cellUlbl[i] for i in uniqCellIndx[pId]]
2443	colLabels += [pfx+'Vol']
2444	Types += (1+len(uniqCellIndx[pId]))*[wg.GRID_VALUE_FLOAT,]
2445	for name in histNames:
2446	covData = {
2447	'varyList': [Dlookup.get(striphist(v),v) for v in data[name]['varyList']],
2448	'covMatrix': data[name]['covMatrix']
2449	}
2450	A = RecpCellTerms[pId][:] # make copy of starting A values
2451	# update with refined values
2452	for i in range(6):
2453	var = str(pId)+'::A'+str(i)
2454	if var in ESDlookup:
2455	val = data[name]['newCellDict'][ESDlookup[var]][1] # get refined value
2456	A[i] = val # override with updated value
2457	# apply symmetry
2458	Albls = [pfx+'A'+str(i) for i in range(6)]
2459	cellDict = dict(zip(Albls,A))
2460	A,zeros = G2stIO.cellFill(pfx,SGdata[pId],cellDict,zeroDict[pId])
2461	# convert to direct cell & add only unique values to table
2462	c = G2lat.A2cell(A)
2463	vol = G2lat.calc_V(A)
2464	cE = G2stIO.getCellEsd(pfx,SGdata[pId],A,covData)
2465	cells += [[c[i] for i in uniqCellIndx[pId]]+[vol]]
2466	cellESDs += [[cE[i] for i in uniqCellIndx[pId]]+[cE[-1]]]
2467	colList += zip(*cells)
2468	colSigs += zip(*cellESDs)
2469	# sort out the variables in their selected order
2470	varcols = 0
2471	for d in posdict.itervalues():
2472	varcols = max(varcols,max(d.keys())+1)
2473	# get labels for each column
2474	for i in range(varcols):
2475	lbl = ''
2476	for h in VaryListChanges:
2477	if posdict[h].get(i):
2478	if posdict[h].get(i) in lbl: continue
2479	if lbl != "": lbl += '/'
2480	lbl += posdict[h].get(i)
2481	colLabels.append(lbl)
2482	Types += varcols*[wg.GRID_VALUE_FLOAT]
2483	vals = []
2484	esds = []
2485	varsellist = None # will be a list of variable names in the order they are selected to appear
2486	# tabulate values for each hist, leaving None for blank columns
2487	for name in histNames:
2488	if name in posdict:
2489	varsellist = [posdict[name].get(i) for i in range(varcols)]
2490	# translate variable names to how they will be used in the headings
2491	vs = [striphist(v,'*') for v in data[name]['varyList']]
2492	# determine the index for each column (or None) in the data[]['variables'] and ['sig'] lists
2493	sellist = [vs.index(v) if v is not None else None for v in varsellist]
2494	#sellist = [i if striphist(v,'*') in varsellist else None for i,v in enumerate(data[name]['varyList'])]
2495	if not varsellist: raise Exception()
2496	vals.append([data[name]['variables'][s] if s is not None else None for s in sellist])
2497	esds.append([data[name]['sig'][s] if s is not None else None for s in sellist])
2498	#GSASIIpath.IPyBreak()
2499	colList += zip(*vals)
2500	colSigs += zip(*esds)
2501
2502	# tabulate constrained variables, removing histogram numbers if needed
2503	# from parameter label
2504	depValDict = {}
2505	depSigDict = {}
2506	for name in histNames:
2507	for var in data[name].get('depParmDict',{}):
2508	val,sig = data[name]['depParmDict'][var]
2509	svar = striphist(var,'*')
2510	if svar not in depValDict:
2511	depValDict[svar] = [val]
2512	depSigDict[svar] = [sig]
2513	else:
2514	depValDict[svar].append(val)
2515	depSigDict[svar].append(sig)
2516	# add the dependent constrained variables to the table
2517	for var in sorted(depValDict):
2518	if len(depValDict[var]) != len(histNames): continue
2519	colLabels.append(var)
2520	Types += [wg.GRID_VALUE_FLOAT,]
2521	colSigs += [depSigDict[var]]
2522	colList += [depValDict[var]]
2523
2524	# add atom parameters to table
2525	colLabels += atomLookup.keys()
2526	Types += len(atomLookup)*[wg.GRID_VALUE_FLOAT]
2527	for parm in sorted(atomLookup):
2528	colList += [[data[name]['newAtomDict'][atomLookup[parm]][1] for name in histNames]]
2529	if atomLookup[parm] in data[histNames[0]]['varyList']:
2530	col = data[histNames[0]]['varyList'].index(atomLookup[parm])
2531	colSigs += [[data[name]['sig'][col] for name in histNames]]
2532	else:
2533	colSigs += [None] # should not happen
2534	# evaluate Pseudovars, their ESDs and add them to grid
2535	for expr in Controls['SeqPseudoVars']:
2536	obj = Controls['SeqPseudoVars'][expr]
2537	calcobj = G2obj.ExpressionCalcObj(obj)
2538	valList = []
2539	esdList = []
2540	for seqnum,name in enumerate(histNames):
2541	sigs = data[name]['sig']
2542	G2mv.InitVars()
2543	parmDict = data[name].get('parmDict')
2544	badVary = data[name].get('badVary',[])
2545	constraintInfo = data[name].get('constraintInfo',[[],[],{},[],seqnum])
2546	groups,parmlist,constrDict,fixedList,ihst = constraintInfo
2547	varyList = data[name]['varyList']
2548	parmDict = data[name]['parmDict']
2549	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmDict,SeqHist=ihst)
2550	derivs = np.array(
2551	[EvalPSvarDeriv(calcobj,parmDict.copy(),sampleDict[name],var,ESD)
2552	for var,ESD in zip(varyList,sigs)]
2553	)
2554	esdList.append(np.sqrt(
2555	np.inner(derivs,np.inner(data[name]['covMatrix'],derivs.T))
2556	))
2557	PSvarDict = parmDict.copy()
2558	PSvarDict.update(sampleDict[name])
2559	UpdateParmDict(PSvarDict)
2560	calcobj.UpdateDict(PSvarDict)
2561	valList.append(calcobj.EvalExpression())
2562	if not esdList:
2563	esdList = None
2564	colList += [valList]
2565	colSigs += [esdList]
2566	colLabels += [expr]
2567	Types += [wg.GRID_VALUE_FLOAT,]
2568	#---- table build done -------------------------------------------------------------
2569
2570	# Make dict needed for creating & editing pseudovars (PSvarDict).
2571	name = histNames[0]
2572	parmDict = data[name].get('parmDict')
2573	PSvarDict = parmDict.copy()
2574	PSvarDict.update(sampleParms)
2575	UpdateParmDict(PSvarDict)
2576	# Also dicts of dependent (depVarDict) & independent vars (indepVarDict)
2577	# for Parametric fitting from the data table
2578	parmDict = dict(zip(colLabels,zip(*colList)[0])) # scratch dict w/all values in table
2579	parmDict.update(
2580	{var:val for var,val in data[name].get('newCellDict',{}).values()} # add varied reciprocal cell terms
2581	)
2582	name = histNames[0]
2583
2584	#******************************************************************************
2585	# create a set of values for example evaluation of pseudovars and
2586	# this does not work for refinements that have differing numbers of variables.
2587	#raise Exception
2588	indepVarDict = {} # values in table w/o ESDs
2589	depVarDict = {}
2590	for i,var in enumerate(colLabels):
2591	if var == 'Use': continue
2592	if colList[i][0] is None:
2593	val,sig = firstValueDict.get(var,[None,None])
2594	elif colSigs[i]:
2595	val,sig = colList[i][0],colSigs[i][0]
2596	else:
2597	val,sig = colList[i][0],None
2598	if val is None:
2599	continue
2600	elif sig is None:
2601	indepVarDict[var] = val
2602	elif striphist(var) not in Dlookup:
2603	depVarDict[var] = val
2604	# add recip cell coeff. values
2605	depVarDict.update({var:val for var,val in data[name].get('newCellDict',{}).values()})
2606
2607	G2frame.dataDisplay = G2G.GSGrid(parent=G2frame.dataFrame)
2608	G2frame.SeqTable = G2G.Table(
2609	[list(c) for c in zip(*colList)], # convert from columns to rows
2610	colLabels=colLabels,rowLabels=histNames,types=Types)
2611	G2frame.dataDisplay.SetTable(G2frame.SeqTable, True)
2612	#G2frame.dataDisplay.EnableEditing(False)
2613	# make all but first column read-only
2614	for c in range(1,len(colLabels)):
2615	for r in range(nRows):
2616	G2frame.dataDisplay.SetCellReadOnly(r,c)
2617	G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, PlotSelect)
2618	G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, SetLabelString)
2619	G2frame.dataDisplay.SetRowLabelSize(8*len(histNames[0])) #pretty arbitrary 8
2620	G2frame.dataDisplay.SetMargins(0,0)
2621	G2frame.dataDisplay.AutoSizeColumns(True)
2622	if prevSize:
2623	G2frame.dataDisplay.SetSize(prevSize)
2624	else:
2625	G2frame.dataFrame.setSizePosLeft([700,350])
2626	# highlight unconverged shifts
2627	if histNames[0][:4] not in ['SASD','IMG ']:
2628	for row,name in enumerate(histNames):
2629	deltaChi = G2frame.SeqTable.GetValue(row,deltaChiCol)
2630	if deltaChi > 10.:
2631	G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Colour(255,0,0))
2632	elif deltaChi > 1.0:
2633	G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Colour(255,255,0))
2634	G2frame.dataDisplay.InstallGridToolTip(GridSetToolTip,GridColLblToolTip)
2635	G2frame.dataDisplay.SendSizeEvent() # resize needed on mac
2636	G2frame.dataDisplay.Refresh() # shows colored text on mac
2637
2638	################################################################################
2639	##### Main PWDR panel
2640	################################################################################
2641
2642	def UpdatePWHKPlot(G2frame,kind,item):
2643	'''Called when the histogram main tree entry is called. Displays the
2644	histogram weight factor, refinement statistics for the histogram
2645	and the range of data for a simulation.
2646
2647	Also invokes a plot of the histogram.
2648	'''
2649	def onEditSimRange(event):
2650	'Edit simulation range'
2651	inp = [
2652	min(data[1][0]),
2653	max(data[1][0]),
2654	None
2655	]
2656	inp[2] = (inp[1] - inp[0])/(len(data[1][0])-1.)
2657	names = ('start angle', 'end angle', 'step size')
2658	dictlst = [inp] * len(inp)
2659	elemlst = range(len(inp))
2660	dlg = G2G.ScrolledMultiEditor(
2661	G2frame,[inp] * len(inp), range(len(inp)), names,
2662	header='Edit simulation range',
2663	minvals=(0.001,0.001,0.0001),
2664	maxvals=(180.,180.,.1),
2665	)
2666	dlg.CenterOnParent()
2667	val = dlg.ShowModal()
2668	dlg.Destroy()
2669	if val != wx.ID_OK: return
2670	if inp[0] > inp[1]:
2671	end,start,step = inp
2672	else:
2673	start,end,step = inp
2674	step = abs(step)
2675	N = int((end-start)/step)+1
2676	newdata = np.linspace(start,end,N,True)
2677	if len(newdata) < 2: return # too small a range - reject
2678	data[1] = [newdata,np.zeros_like(newdata),np.ones_like(newdata),
2679	np.zeros_like(newdata),np.zeros_like(newdata),np.zeros_like(newdata)]
2680	Tmin = newdata[0]
2681	Tmax = newdata[-1]
2682	G2frame.PatternTree.SetItemPyData(GetPatternTreeItemId(G2frame,item,'Limits'),
2683	[(Tmin,Tmax),[Tmin,Tmax]])
2684	UpdatePWHKPlot(G2frame,kind,item) # redisplay data screen
2685
2686	def OnPlot3DHKL(event):
2687	refList = data[1]['RefList']
2688	FoMax = np.max(refList.T[8+Super])
2689	Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))])
2690	Hmax = np.array([int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))])
2691	Vpoint = [int(np.mean(refList.T[0])),int(np.mean(refList.T[1])),int(np.mean(refList.T[2]))]
2692	controls = {'Type' : 'Fosq','Iscale' : False,'HKLmax' : Hmax,'HKLmin' : Hmin,
2693	'FoMax' : FoMax,'Scale' : 1.0,'Drawing':{'viewPoint':[Vpoint,[]],'default':Vpoint[:],
2694	'backColor':[0,0,0],'depthFog':False,'Zclip':10.0,'cameraPos':10.,'Zstep':0.05,
2695	'Scale':1.0,'oldxy':[],'viewDir':[1,0,0]},'Super':Super,'SuperVec':SuperVec}
2696	G2plt.Plot3DSngl(G2frame,newPlot=True,Data=controls,hklRef=refList,Title=phaseName)
2697
2698	def OnPlotAll3DHKL(event):
2699	choices = GetPatternTreeDataNames(G2frame,['HKLF',])
2700	dlg = G2G.G2MultiChoiceDialog(G2frame, 'Select reflection sets to plot',
2701	'Use data',choices)
2702	try:
2703	if dlg.ShowModal() == wx.ID_OK:
2704	refNames = [choices[i] for i in dlg.GetSelections()]
2705	else:
2706	return
2707	finally:
2708	dlg.Destroy()
2709	refList = np.zeros(0)
2710	for name in refNames:
2711	Id = GetPatternTreeItemId(G2frame,G2frame.root, name)
2712	reflData = G2frame.PatternTree.GetItemPyData(Id)[1]
2713	if len(refList):
2714	refList = np.concatenate((refList,reflData['RefList']))
2715	else:
2716	refList = reflData['RefList']
2717
2718	FoMax = np.max(refList.T[8+Super])
2719	Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))])
2720	Hmax = np.array([int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))])
2721	Vpoint = [int(np.mean(refList.T[0])),int(np.mean(refList.T[1])),int(np.mean(refList.T[2]))]
2722	controls = {'Type' : 'Fosq','Iscale' : False,'HKLmax' : Hmax,'HKLmin' : Hmin,
2723	'FoMax' : FoMax,'Scale' : 1.0,'Drawing':{'viewPoint':[Vpoint,[]],'default':Vpoint[:],
2724	'backColor':[0,0,0],'depthFog':False,'Zclip':10.0,'cameraPos':10.,'Zstep':0.05,
2725	'Scale':1.0,'oldxy':[],'viewDir':[1,0,0]},'Super':Super,'SuperVec':SuperVec}
2726	G2plt.Plot3DSngl(G2frame,newPlot=True,Data=controls,hklRef=refList,Title=phaseName)
2727
2728
2729	def OnErrorAnalysis(event):
2730	G2plt.PlotDeltSig(G2frame,kind)
2731
2732	def OnWtFactor(event):
2733	try:
2734	val = float(wtval.GetValue())
2735	except ValueError:
2736	val = data[0]['wtFactor']
2737	data[0]['wtFactor'] = val
2738	wtval.SetValue('%.3f'%(val))
2739
2740	def onCopyPlotCtrls(event):
2741	'''Respond to menu item to copy multiple sections from a histogram.
2742	Need this here to pass on the G2frame object.
2743	'''
2744	G2pdG.CopyPlotCtrls(G2frame)
2745
2746	def onCopySelectedItems(event):
2747	'''Respond to menu item to copy multiple sections from a histogram.
2748	Need this here to pass on the G2frame object.
2749	'''
2750	G2pdG.CopySelectedHistItems(G2frame)
2751
2752	data = G2frame.PatternTree.GetItemPyData(item)
2753	#patches
2754	if 'wtFactor' not in data[0]:
2755	data[0] = {'wtFactor':1.0}
2756	#if isinstance(data[1],list) and kind == 'HKLF':
2757	if 'list' in str(type(data[1])) and kind == 'HKLF':
2758	RefData = {'RefList':[],'FF':[]}
2759	for ref in data[1]:
2760	RefData['RefList'].append(ref[:11]+[ref[13],])
2761	RefData['FF'].append(ref[14])
2762	data[1] = RefData
2763	G2frame.PatternTree.SetItemPyData(item,data)
2764	#end patches
2765	if G2frame.dataDisplay:
2766	G2frame.dataDisplay.Destroy()
2767	if kind in ['PWDR','SASD']:
2768	SetDataMenuBar(G2frame,G2frame.dataFrame.PWDRMenu)
2769	G2frame.dataFrame.Bind(wx.EVT_MENU, OnErrorAnalysis, id=wxID_PWDANALYSIS)
2770	G2frame.dataFrame.Bind(wx.EVT_MENU, onCopySelectedItems, id=wxID_PWDCOPY)
2771	G2frame.dataFrame.Bind(wx.EVT_MENU, onCopyPlotCtrls, id=wxID_PLOTCTRLCOPY)
2772	elif kind in ['HKLF',]:
2773	SetDataMenuBar(G2frame,G2frame.dataFrame.HKLFMenu)
2774	G2frame.dataFrame.Bind(wx.EVT_MENU, OnErrorAnalysis, id=wxID_PWDANALYSIS)
2775	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=wxID_PWD3DHKLPLOT)
2776	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAll3DHKL, id=wxID_3DALLHKLPLOT)
2777	# G2frame.dataFrame.Bind(wx.EVT_MENU, onCopySelectedItems, id=wxID_PWDCOPY)
2778	G2frame.dataDisplay = wx.Panel(G2frame.dataFrame)
2779
2780	mainSizer = wx.BoxSizer(wx.VERTICAL)
2781	mainSizer.Add((5,5),)
2782	wtSizer = wx.BoxSizer(wx.HORIZONTAL)
2783	wtSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Weight factor: '),0,WACV)
2784	wtval = wx.TextCtrl(G2frame.dataDisplay,-1,'%.3f'%(data[0]['wtFactor']),style=wx.TE_PROCESS_ENTER)
2785	wtval.Bind(wx.EVT_TEXT_ENTER,OnWtFactor)
2786	wtval.Bind(wx.EVT_KILL_FOCUS,OnWtFactor)
2787	wtSizer.Add(wtval,0,WACV)
2788	mainSizer.Add(wtSizer)
2789	if data[0].get('Dummy'):
2790	simSizer = wx.BoxSizer(wx.HORIZONTAL)
2791	Tmin = min(data[1][0])
2792	Tmax = max(data[1][0])
2793	num = len(data[1][0])
2794	step = (Tmax - Tmin)/(num-1)
2795	t = u'2\u03b8' # 2theta
2796	lbl = u'Simulation range: {:.2f} to {:.2f} {:s}\nwith {:.4f} steps ({:d} points)'
2797	lbl += u'\n(Edit range resets observed intensities).'
2798	lbl = lbl.format(Tmin,Tmax,t,step,num)
2799	simSizer.Add(wx.StaticText(G2frame.dataDisplay,wx.ID_ANY,lbl),
2800	0,WACV)
2801	but = wx.Button(G2frame.dataDisplay,wx.ID_ANY,"Edit range")
2802	but.Bind(wx.EVT_BUTTON,onEditSimRange)
2803	simSizer.Add(but,0,WACV)
2804	mainSizer.Add(simSizer)
2805	if 'Nobs' in data[0]:
2806	mainSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,
2807	' Data residual wR: %.3f%% on %d observations'%(data[0]['wR'],data[0]['Nobs'])))
2808	for value in data[0]:
2809	if 'Nref' in value:
2810	mainSizer.Add((5,5),)
2811	pfx = value.split('Nref')[0]
2812	name = data[0].get(pfx.split(':')[0]+'::Name','?')
2813	mainSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' For phase '+name+':'))
2814	mainSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,
2815	u' Unweighted phase residuals RF\u00b2: %.3f%%, RF: %.3f%% on %d reflections '% \
2816	(data[0][pfx+'Rf^2'],data[0][pfx+'Rf'],data[0][value])))
2817	mainSizer.Add((5,5),)
2818	mainSizer.Layout()
2819	G2frame.dataDisplay.SetSizer(mainSizer)
2820	Size = mainSizer.Fit(G2frame.dataFrame)
2821	Size[1] += 10
2822	G2frame.dataFrame.setSizePosLeft(Size)
2823	G2frame.PatternTree.SetItemPyData(item,data)
2824	if kind in ['PWDR','SASD']:
2825	G2plt.PlotPatterns(G2frame,plotType=kind,newPlot=True)
2826	elif kind == 'HKLF':
2827	Name = G2frame.PatternTree.GetItemText(item)
2828	phaseName = G2pdG.IsHistogramInAnyPhase(G2frame,Name)
2829	if phaseName:
2830	pId = GetPatternTreeItemId(G2frame,G2frame.root,'Phases')
2831	phaseId = GetPatternTreeItemId(G2frame,pId,phaseName)
2832	General = G2frame.PatternTree.GetItemPyData(phaseId)['General']
2833	Super = General.get('Super',0)
2834	SuperVec = General.get('SuperVec',[])
2835	else:
2836	Super = 0
2837	SuperVec = []
2838	refList = data[1]['RefList']
2839	FoMax = np.max(refList.T[5+data[1].get('Super',0)])
2840	page = G2frame.G2plotNB.nb.GetSelection()
2841	tab = ''
2842	if page >= 0:
2843	tab = G2frame.G2plotNB.nb.GetPageText(page)
2844	if '3D' in tab:
2845	Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))])
2846	Hmax = np.array([int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))])
2847	Vpoint = [int(np.mean(refList.T[0])),int(np.mean(refList.T[1])),int(np.mean(refList.T[2]))]
2848	Page = G2frame.G2plotNB.nb.GetPage(page)
2849	controls = Page.controls
2850	G2plt.Plot3DSngl(G2frame,newPlot=False,Data=controls,hklRef=refList,Title=phaseName)
2851	else:
2852	controls = {'Type' : 'Fo','ifFc' : True,
2853	'HKLmax' : [int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))],
2854	'HKLmin' : [int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))],
2855	'FoMax' : FoMax,'Zone' : '001','Layer' : 0,'Scale' : 1.0,'Super':Super,'SuperVec':SuperVec}
2856	G2plt.PlotSngl(G2frame,newPlot=True,Data=controls,hklRef=refList)
2857
2858	################################################################################
2859	##### Pattern tree routines
2860	################################################################################
2861
2862	def GetPatternTreeDataNames(G2frame,dataTypes):
2863	'''Needs a doc string
2864	'''
2865	names = []
2866	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2867	while item:
2868	name = G2frame.PatternTree.GetItemText(item)
2869	if name[:4] in dataTypes:
2870	names.append(name)
2871	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2872	return names
2873
2874	def GetPatternTreeItemId(G2frame, parentId, itemText):
2875	'''Needs a doc string
2876	'''
2877	item, cookie = G2frame.PatternTree.GetFirstChild(parentId)
2878	while item:
2879	if G2frame.PatternTree.GetItemText(item) == itemText:
2880	return item
2881	item, cookie = G2frame.PatternTree.GetNextChild(parentId, cookie)
2882	return 0
2883
2884	def MovePatternTreeToGrid(G2frame,item):
2885	'''Called from GSASII.OnPatternTreeSelChanged when a item is selected on the tree
2886	'''
2887	pickName = G2frame.PatternTree.GetItemText(item)
2888	if G2frame.PickIdText == pickName:
2889	return
2890
2891	oldPage = None # will be set later if already on a Phase item
2892	if G2frame.dataFrame:
2893	SetDataMenuBar(G2frame)
2894	if G2frame.dataFrame.GetLabel() == 'Comments':
2895	try:
2896	data = [G2frame.dataDisplay.GetValue()]
2897	G2frame.dataDisplay.Clear()
2898	Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Comments')
2899	if Id: G2frame.PatternTree.SetItemPyData(Id,data)
2900	except: #clumsy but avoids dead window problem when opening another project
2901	pass
2902	elif G2frame.dataFrame.GetLabel() == 'Notebook':
2903	try:
2904	data = [G2frame.dataDisplay.GetValue()]
2905	G2frame.dataDisplay.Clear()
2906	Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Notebook')
2907	if Id: G2frame.PatternTree.SetItemPyData(Id,data)
2908	except: #clumsy but avoids dead window problem when opening another project
2909	pass
2910	elif 'Phase Data for' in G2frame.dataFrame.GetLabel():
2911	if G2frame.dataDisplay:
2912	oldPage = G2frame.dataDisplay.GetSelection()
2913	G2frame.dataFrame.Clear()
2914	G2frame.dataFrame.SetLabel('')
2915	else:
2916	#create the frame for the data item window
2917	G2frame.dataFrame = DataFrame(parent=G2frame.mainPanel,frame=G2frame)
2918	G2frame.dataFrame.PhaseUserSize = None
2919
2920	G2frame.dataFrame.Raise()
2921	G2frame.PickId = item
2922	G2frame.PickIdText = None
2923	parentID = G2frame.root
2924	#for i in G2frame.ExportPattern: i.Enable(False)
2925	defWid = [250,150]
2926	if item != G2frame.root:
2927	parentID = G2frame.PatternTree.GetItemParent(item)
2928	if G2frame.PatternTree.GetItemParent(item) == G2frame.root:
2929	G2frame.PatternId = item
2930	if G2frame.PatternTree.GetItemText(item) == 'Notebook':
2931	SetDataMenuBar(G2frame,G2frame.dataFrame.DataNotebookMenu)
2932	G2frame.PatternId = 0
2933	#for i in G2frame.ExportPattern: i.Enable(False)
2934	data = G2frame.PatternTree.GetItemPyData(item)
2935	UpdateNotebook(G2frame,data)
2936	elif G2frame.PatternTree.GetItemText(item) == 'Controls':
2937	G2frame.PatternId = 0
2938	#for i in G2frame.ExportPattern: i.Enable(False)
2939	data = G2frame.PatternTree.GetItemPyData(item)
2940	if not data: #fill in defaults
2941	data = copy.copy(G2obj.DefaultControls) #least squares controls
2942	G2frame.PatternTree.SetItemPyData(item,data)
2943	for i in G2frame.Refine: i.Enable(True)
2944	G2frame.EnableSeqRefineMenu()
2945	UpdateControls(G2frame,data)
2946	elif G2frame.PatternTree.GetItemText(item) == 'Sequential results':
2947	data = G2frame.PatternTree.GetItemPyData(item)
2948	UpdateSeqResults(G2frame,data)
2949	elif G2frame.PatternTree.GetItemText(item) == 'Covariance':
2950	data = G2frame.PatternTree.GetItemPyData(item)
2951	G2frame.dataFrame.setSizePosLeft(defWid)
2952	text = ''
2953	if 'Rvals' in data:
2954	Nvars = len(data['varyList'])
2955	Rvals = data['Rvals']
2956	text = '\nFinal residuals: \nwR = %.3f%% \nchi**2 = %.1f \nGOF = %.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF'])
2957	text += '\nNobs = %d \nNvals = %d'%(Rvals['Nobs'],Nvars)
2958	if 'lamMax' in Rvals:
2959	text += '\nlog10 MaxLambda = %.1f'%(np.log10(Rvals['lamMax']))
2960	wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
2961	value='See plot window for covariance display'+text,style=wx.TE_MULTILINE)
2962	G2plt.PlotCovariance(G2frame,data)
2963	elif G2frame.PatternTree.GetItemText(item) == 'Constraints':
2964	data = G2frame.PatternTree.GetItemPyData(item)
2965	G2cnstG.UpdateConstraints(G2frame,data)
2966	elif G2frame.PatternTree.GetItemText(item) == 'Rigid bodies':
2967	data = G2frame.PatternTree.GetItemPyData(item)
2968	G2cnstG.UpdateRigidBodies(G2frame,data)
2969	elif G2frame.PatternTree.GetItemText(item) == 'Restraints':
2970	data = G2frame.PatternTree.GetItemPyData(item)
2971	Phases = G2frame.GetPhaseData()
2972	phase = ''
2973	phaseName = ''
2974	if Phases:
2975	phaseName = Phases.keys()[0]
2976	G2frame.dataFrame.setSizePosLeft(defWid)
2977	G2restG.UpdateRestraints(G2frame,data,Phases,phaseName)
2978	elif 'IMG' in G2frame.PatternTree.GetItemText(item):
2979	G2frame.Image = item
2980	G2frame.dataFrame.SetTitle('Image Data')
2981	data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId( \
2982	G2frame,item,'Image Controls'))
2983	G2imG.UpdateImageData(G2frame,data)
2984	G2plt.PlotImage(G2frame,newPlot=True)
2985	elif 'PKS' in G2frame.PatternTree.GetItemText(item):
2986	G2plt.PlotPowderLines(G2frame)
2987	elif 'PWDR' in G2frame.PatternTree.GetItemText(item):
2988	#for i in G2frame.ExportPattern: i.Enable(True)
2989	if G2frame.EnablePlot:
2990	UpdatePWHKPlot(G2frame,'PWDR',item)
2991	elif 'SASD' in G2frame.PatternTree.GetItemText(item):
2992	#for i in G2frame.ExportPattern: i.Enable(True)
2993	if G2frame.EnablePlot:
2994	UpdatePWHKPlot(G2frame,'SASD',item)
2995	elif 'HKLF' in G2frame.PatternTree.GetItemText(item):
2996	G2frame.Sngl = True
2997	UpdatePWHKPlot(G2frame,'HKLF',item)
2998	elif 'PDF' in G2frame.PatternTree.GetItemText(item):
2999	G2frame.PatternId = item
3000	for i in G2frame.ExportPDF: i.Enable(True)
3001	G2plt.PlotISFG(G2frame,type='S(Q)')
3002	elif G2frame.PatternTree.GetItemText(item) == 'Phases':
3003	G2frame.dataFrame.setSizePosLeft(defWid)
3004	wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
3005	value='Select one phase to see its parameters')
3006	elif 'I(Q)' in G2frame.PatternTree.GetItemText(item):
3007	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3008	data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
3009	G2pdG.UpdatePDFGrid(G2frame,data)
3010	G2plt.PlotISFG(G2frame,type='I(Q)',newPlot=True)
3011	elif 'S(Q)' in G2frame.PatternTree.GetItemText(item):
3012	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3013	data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
3014	G2pdG.UpdatePDFGrid(G2frame,data)
3015	G2plt.PlotISFG(G2frame,type='S(Q)',newPlot=True)
3016	elif 'F(Q)' in G2frame.PatternTree.GetItemText(item):
3017	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3018	data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
3019	G2pdG.UpdatePDFGrid(G2frame,data)
3020	G2plt.PlotISFG(G2frame,type='F(Q)',newPlot=True)
3021	elif 'G(R)' in G2frame.PatternTree.GetItemText(item):
3022	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3023	data = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,G2frame.PatternId,'PDF Controls'))
3024	G2pdG.UpdatePDFGrid(G2frame,data)
3025	G2plt.PlotISFG(G2frame,type='G(R)',newPlot=True)
3026	elif G2frame.PatternTree.GetItemText(parentID) == 'Phases':
3027	data = G2frame.PatternTree.GetItemPyData(item)
3028	G2phG.UpdatePhaseData(G2frame,item,data,oldPage)
3029	elif G2frame.PatternTree.GetItemText(item) == 'Comments':
3030	SetDataMenuBar(G2frame,G2frame.dataFrame.DataCommentsMenu)
3031	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3032	data = G2frame.PatternTree.GetItemPyData(item)
3033	UpdateComments(G2frame,data)
3034	elif G2frame.PatternTree.GetItemText(item) == 'Image Controls':
3035	G2frame.dataFrame.SetTitle('Image Controls')
3036	G2frame.Image = G2frame.PatternTree.GetItemParent(item)
3037	masks = G2frame.PatternTree.GetItemPyData(
3038	GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3039	data = G2frame.PatternTree.GetItemPyData(item)
3040	G2imG.UpdateImageControls(G2frame,data,masks)
3041	G2plt.PlotImage(G2frame)
3042	elif G2frame.PatternTree.GetItemText(item) == 'Masks':
3043	G2frame.dataFrame.SetTitle('Masks')
3044	G2frame.Image = G2frame.PatternTree.GetItemParent(item)
3045	data = G2frame.PatternTree.GetItemPyData(item)
3046	G2imG.UpdateMasks(G2frame,data)
3047	G2plt.PlotImage(G2frame)
3048	elif G2frame.PatternTree.GetItemText(item) == 'Stress/Strain':
3049	G2frame.dataFrame.SetTitle('Stress/Strain')
3050	G2frame.Image = G2frame.PatternTree.GetItemParent(item)
3051	data = G2frame.PatternTree.GetItemPyData(item)
3052	G2plt.PlotImage(G2frame)
3053	G2plt.PlotStrain(G2frame,data,newPlot=True)
3054	G2imG.UpdateStressStrain(G2frame,data)
3055	elif G2frame.PatternTree.GetItemText(item) == 'PDF Controls':
3056	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3057	for i in G2frame.ExportPDF: i.Enable(True)
3058	data = G2frame.PatternTree.GetItemPyData(item)
3059	G2pdG.UpdatePDFGrid(G2frame,data)
3060	G2plt.PlotISFG(G2frame,type='I(Q)')
3061	G2plt.PlotISFG(G2frame,type='S(Q)')
3062	G2plt.PlotISFG(G2frame,type='F(Q)')
3063	G2plt.PlotISFG(G2frame,type='G(R)')
3064	elif G2frame.PatternTree.GetItemText(item) == 'Peak List':
3065	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3066	for i in G2frame.ExportPeakList: i.Enable(True)
3067	data = G2frame.PatternTree.GetItemPyData(item)
3068	#patch
3069	if 'list' in str(type(data)):
3070	data = {'peaks':data,'sigDict':{}}
3071	G2frame.PatternTree.SetItemPyData(item,data)
3072	#end patch
3073	G2pdG.UpdatePeakGrid(G2frame,data)
3074	G2plt.PlotPatterns(G2frame)
3075	elif G2frame.PatternTree.GetItemText(item) == 'Background':
3076	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3077	data = G2frame.PatternTree.GetItemPyData(item)
3078	G2pdG.UpdateBackground(G2frame,data)
3079	G2plt.PlotPatterns(G2frame)
3080	elif G2frame.PatternTree.GetItemText(item) == 'Limits':
3081	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3082	datatype = G2frame.PatternTree.GetItemText(G2frame.PatternId)[:4]
3083	data = G2frame.PatternTree.GetItemPyData(item)
3084	G2pdG.UpdateLimitsGrid(G2frame,data,datatype)
3085	G2plt.PlotPatterns(G2frame,plotType=datatype)
3086	elif G2frame.PatternTree.GetItemText(item) == 'Instrument Parameters':
3087	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3088	data = G2frame.PatternTree.GetItemPyData(item)[0]
3089	G2pdG.UpdateInstrumentGrid(G2frame,data)
3090	if 'P' in data['Type'][0]: #powder data only
3091	G2plt.PlotPeakWidths(G2frame)
3092	elif G2frame.PatternTree.GetItemText(item) == 'Models':
3093	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3094	data = G2frame.PatternTree.GetItemPyData(item)
3095	G2pdG.UpdateModelsGrid(G2frame,data)
3096	G2plt.PlotPatterns(G2frame,plotType='SASD')
3097	if len(data['Size']['Distribution']):
3098	G2plt.PlotSASDSizeDist(G2frame)
3099	elif G2frame.PatternTree.GetItemText(item) == 'Substances':
3100	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3101	data = G2frame.PatternTree.GetItemPyData(item)
3102	G2pdG.UpdateSubstanceGrid(G2frame,data)
3103	elif G2frame.PatternTree.GetItemText(item) == 'Sample Parameters':
3104	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3105	data = G2frame.PatternTree.GetItemPyData(item)
3106	datatype = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)[2][:4]
3107
3108	if 'Temperature' not in data: #temp fix for old gpx files
3109	data = {'Scale':[1.0,True],'Type':'Debye-Scherrer','Absorption':[0.0,False],'DisplaceX':[0.0,False],
3110	'DisplaceY':[0.0,False],'Diffuse':[],'Temperature':300.,'Pressure':1.0,
3111	'FreePrm1':0.,'FreePrm2':0.,'FreePrm3':0.,
3112	'Gonio. radius':200.0}
3113	G2frame.PatternTree.SetItemPyData(item,data)
3114
3115	G2pdG.UpdateSampleGrid(G2frame,data)
3116	G2plt.PlotPatterns(G2frame,plotType=datatype)
3117	elif G2frame.PatternTree.GetItemText(item) == 'Index Peak List':
3118	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3119	for i in G2frame.ExportPeakList: i.Enable(True)
3120	data = G2frame.PatternTree.GetItemPyData(item)
3121	#patch
3122	if len(data) != 2:
3123	data = [data,[]]
3124	G2frame.PatternTree.SetItemPyData(item,data)
3125	#end patch
3126	G2pdG.UpdateIndexPeaksGrid(G2frame,data)
3127	if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
3128	G2plt.PlotPowderLines(G2frame)
3129	else:
3130	G2plt.PlotPatterns(G2frame)
3131	elif G2frame.PatternTree.GetItemText(item) == 'Unit Cells List':
3132	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3133	data = G2frame.PatternTree.GetItemPyData(item)
3134	if not data:
3135	data.append([0,0.0,4,25.0,0,'P1',1,1,1,90,90,90]) #zero error flag, zero value, max Nc/No, start volume
3136	data.append([0,0,0,0,0,0,0,0,0,0,0,0,0,0]) #Bravais lattice flags
3137	data.append([]) #empty cell list
3138	data.append([]) #empty dmin
3139	data.append({}) #empty superlattice stuff
3140	G2frame.PatternTree.SetItemPyData(item,data)
3141	#patch
3142	if len(data) < 5:
3143	data.append({'Use':False,'ModVec':[0,0,0.1],'maxH':1,'ssSymb':''}) #empty superlattice stuff
3144	G2frame.PatternTree.SetItemPyData(item,data)
3145	#end patch
3146	G2pdG.UpdateUnitCellsGrid(G2frame,data)
3147	if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
3148	G2plt.PlotPowderLines(G2frame)
3149	else:
3150	G2plt.PlotPatterns(G2frame)
3151	elif G2frame.PatternTree.GetItemText(item) == 'Reflection Lists': #powder reflections
3152	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3153	data = G2frame.PatternTree.GetItemPyData(item)
3154	G2frame.RefList = ''
3155	if len(data):
3156	G2frame.RefList = data.keys()[0]
3157	G2pdG.UpdateReflectionGrid(G2frame,data)
3158	G2plt.PlotPatterns(G2frame)
3159	elif G2frame.PatternTree.GetItemText(item) == 'Reflection List': #HKLF reflections
3160	G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
3161	name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
3162	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
3163	G2pdG.UpdateReflectionGrid(G2frame,data,HKLF=True,Name=name)
3164
3165	if G2frame.PickId:
3166	G2frame.PickIdText = G2frame.GetTreeItemsList(G2frame.PickId)
3167	G2frame.dataFrame.Raise()
3168
3169	def SetDataMenuBar(G2frame,menu=None):
3170	'''Set the menu for the data frame. On the Mac put this
3171	menu for the data tree window instead.
3172
3173	Note that data frame items do not have menus, for these (menu=None)
3174	display a blank menu or on the Mac display the standard menu for
3175	the data tree window.
3176	'''
3177	if sys.platform == "darwin":
3178	if menu is None:
3179	G2frame.SetMenuBar(G2frame.GSASIIMenu)
3180	else:
3181	G2frame.SetMenuBar(menu)
3182	else:
3183	if menu is None:
3184	G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu)
3185	else:
3186	G2frame.dataFrame.SetMenuBar(menu)
3187
3188	def HowDidIgetHere():
3189	'''Show a traceback with calls that brought us to the current location.
3190	Used for debugging.
3191	'''
3192	import traceback
3193	print 70''
3194	for i in traceback.format_list(traceback.extract_stack()[:-1]): print(i.strip.rstrip())
3195	print 70''
3196

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