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source: trunk/GSASIIIO.py @ 2817

Last change on this file since 2817 was 2817, checked in by vondreele, 6 years ago
major revision - move all importers to GSASIIobj & make them independent of wx so they can be used in a scripting environment. Still to move are PhaseSelector?, and 3 BlockSelector? dialogs
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
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1	# -- coding: utf-8 --
2	########### SVN repository information ###################
3	# $Date: 2017-05-02 15:03:41 +0000 (Tue, 02 May 2017) $
4	# $Author: vondreele $
5	# $Revision: 2817 $
6	# $URL: trunk/GSASIIIO.py $
7	# $Id: GSASIIIO.py 2817 2017-05-02 15:03:41Z vondreele $
8	########### SVN repository information ###################
9	'''
10	GSASIIIO: Misc I/O routines
11	=============================
12
13	Module with miscellaneous routines for input and output. Many
14	are GUI routines to interact with user.
15
16	Includes support for image reading.
17
18	Also includes base classes for data import routines.
19
20	'''
21	"""GSASIIIO: functions for IO of data
22	Copyright: 2008, Robert B. Von Dreele (Argonne National Laboratory)
23	"""
24	import wx
25	import math
26	import numpy as np
27	import copy
28	import cPickle
29	import sys
30	import re
31	import random as ran
32	import GSASIIpath
33	GSASIIpath.SetVersionNumber("$Revision: 2817 $")
34	import GSASIIgrid as G2gd
35	import GSASIIspc as G2spc
36	import GSASIIobj as G2obj
37	import GSASIIlattice as G2lat
38	import GSASIImath as G2mth
39	import GSASIIpwdGUI as G2pdG
40	import GSASIIimgGUI as G2imG
41	import GSASIIimage as G2img
42	import GSASIIElem as G2el
43	import GSASIIstrIO as G2stIO
44	import GSASIImapvars as G2mv
45	import GSASIIctrls as G2G
46	import os
47	import os.path as ospath
48
49	DEBUG = False #=True for various prints
50	TRANSP = False #=true to transpose images for testing
51	if GSASIIpath.GetConfigValue('Transpose'): TRANSP = True
52	npsind = lambda x: np.sin(x*np.pi/180.)
53
54	def sfloat(S):
55	'Convert a string to float. An empty field or a unconvertable value is treated as zero'
56	if S.strip():
57	try:
58	return float(S)
59	except ValueError:
60	pass
61	return 0.0
62
63	def sint(S):
64	'Convert a string to int. An empty field is treated as zero'
65	if S.strip():
66	return int(S)
67	else:
68	return 0
69
70	def trim(val):
71	'''Simplify a string containing leading and trailing spaces
72	as well as newlines, tabs, repeated spaces etc. into a shorter and
73	more simple string, by replacing all ranges of whitespace
74	characters with a single space.
75
76	:param str val: the string to be simplified
77
78	:returns: the (usually) shortened version of the string
79	'''
80	return re.sub('\s+', ' ', val).strip()
81
82	def makeInstDict(names,data,codes):
83	inst = dict(zip(names,zip(data,data,codes)))
84	for item in inst:
85	inst[item] = list(inst[item])
86	return inst
87
88	def FileDlgFixExt(dlg,file):
89	'this is needed to fix a problem in linux wx.FileDialog'
90	ext = dlg.GetWildcard().split('\|')[2dlg.GetFilterIndex()+1].strip('')
91	if ext not in file:
92	file += ext
93	return file
94
95	def GetPowderPeaks(fileName):
96	'Read powder peaks from a file'
97	sind = lambda x: math.sin(x*math.pi/180.)
98	asind = lambda x: 180.*math.asin(x)/math.pi
99	wave = 1.54052
100	File = open(fileName,'Ur')
101	Comments = []
102	peaks = []
103	S = File.readline()
104	while S:
105	if S[:1] == '#':
106	Comments.append(S[:-1])
107	else:
108	item = S.split()
109	if len(item) == 1:
110	peaks.append([float(item[0]),1.0])
111	elif len(item) > 1:
112	peaks.append([float(item[0]),float(item[0])])
113	S = File.readline()
114	File.close()
115	if Comments:
116	print 'Comments on file:'
117	for Comment in Comments:
118	print Comment
119	if 'wavelength' in Comment:
120	wave = float(Comment.split('=')[1])
121	Peaks = []
122	if peaks[0][0] > peaks[-1][0]: # d-spacings - assume CuKa
123	for peak in peaks:
124	dsp = peak[0]
125	sth = wave/(2.0*dsp)
126	if sth < 1.0:
127	tth = 2.0*asind(sth)
128	else:
129	break
130	Peaks.append([tth,peak[1],True,False,0,0,0,dsp,0.0])
131	else: #2-thetas - assume Cuka (for now)
132	for peak in peaks:
133	tth = peak[0]
134	dsp = wave/(2.0*sind(tth/2.0))
135	Peaks.append([tth,peak[1],True,False,0,0,0,dsp,0.0])
136	limits = [1000.,0.]
137	for peak in Peaks:
138	limits[0] = min(limits[0],peak[0])
139	limits[1] = max(limits[1],peak[0])
140	limits[0] = max(1.,(int(limits[0]-1.)/5)*5.)
141	limits[1] = min(170.,(int(limits[1]+1.)/5)*5.)
142	return Comments,Peaks,limits,wave
143
144	def GetCheckImageFile(G2frame,treeId):
145	'''Try to locate an image file if the project and image have been moved
146	together. If the image file cannot be found, request the location from
147	the user.
148
149	:param wx.Frame G2frame: main GSAS-II Frame and data object
150	:param wx.Id treeId: Id for the main tree item for the image
151	:returns: Npix,imagefile,imagetag with (Npix) number of pixels,
152	imagefile, if it exists, or the name of a file that does exist or False if the user presses Cancel
153	and (imagetag) an optional image number
154
155	'''
156	Npix,Imagefile,imagetag = G2frame.PatternTree.GetImageLoc(treeId)
157	if isinstance(Imagefile,list):
158	imagefile,imagetag = Imagefile
159	else:
160	imagefile = Imagefile
161	if not os.path.exists(imagefile):
162	print 'Image file '+imagefile+' not found'
163	fil = imagefile.replace('\\','/') # windows?!
164	# see if we can find a file with same name or in a similarly named sub-dir
165	pth,fil = os.path.split(fil)
166	prevpth = None
167	while pth and pth != prevpth:
168	prevpth = pth
169	if os.path.exists(os.path.join(G2frame.dirname,fil)):
170	print 'found image file '+os.path.join(G2frame.dirname,fil)
171	imagefile = os.path.join(G2frame.dirname,fil)
172	G2frame.PatternTree.UpdateImageLoc(treeId,imagefile)
173	return Npix,imagefile,imagetag
174	pth,enddir = os.path.split(pth)
175	fil = os.path.join(enddir,fil)
176	# not found as a subdirectory, drop common parts of path for last saved & image file names
177	# if image was .../A/B/C/imgs/ima.ge
178	# & GPX was .../A/B/C/refs/fil.gpx but is now .../NEW/TEST/TEST1
179	# will look for .../NEW/TEST/TEST1/imgs/ima.ge, .../NEW/TEST/imgs/ima.ge, .../NEW/imgs/ima.ge and so on
180	Controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls'))
181	gpxPath = Controls.get('LastSavedAs','').replace('\\','/').split('/') # blank in older .GPX files
182	imgPath = imagefile.replace('\\','/').split('/')
183	for p1,p2 in zip(gpxPath,imgPath):
184	if p1 == p2:
185	gpxPath.pop(0),imgPath.pop(0)
186	else:
187	break
188	fil = os.path.join(*imgPath) # file with non-common prefix elements
189	prevpth = None
190	pth = os.path.abspath(G2frame.dirname)
191	while pth and pth != prevpth:
192	prevpth = pth
193	if os.path.exists(os.path.join(pth,fil)):
194	print 'found image file '+os.path.join(pth,fil)
195	imagefile = os.path.join(pth,fil)
196	G2frame.PatternTree.UpdateImageLoc(treeId,imagefile)
197	return Npix,imagefile,imagetag
198	pth,enddir = os.path.split(pth)
199	#GSASIIpath.IPyBreak()
200
201	if not os.path.exists(imagefile):
202	prevnam = os.path.split(imagefile)[1]
203	prevext = os.path.splitext(imagefile)[1]
204	wildcard = 'Image format ('+prevext+')\|'+prevext
205	dlg = wx.FileDialog(G2frame, 'Previous image file ('+prevnam+') not found; open here', '.', prevnam,
206	wildcard,wx.OPEN)
207	try:
208	dlg.SetFilename(''+ospath.split(imagefile)[1])
209	if dlg.ShowModal() == wx.ID_OK:
210	imagefile = dlg.GetPath()
211	G2frame.PatternTree.UpdateImageLoc(treeId,imagefile)
212	else:
213	imagefile = False
214	finally:
215	dlg.Destroy()
216	return Npix,imagefile,imagetag
217
218	def EditImageParms(parent,Data,Comments,Image,filename):
219	dlg = wx.Dialog(parent, wx.ID_ANY, 'Edit image parameters',
220	style=wx.DEFAULT_DIALOG_STYLE \| wx.RESIZE_BORDER)
221	def onClose(event):
222	dlg.EndModal(wx.ID_OK)
223	mainsizer = wx.BoxSizer(wx.VERTICAL)
224	h,w = Image.shape[:2]
225	mainsizer.Add(wx.StaticText(dlg,wx.ID_ANY,'File '+str(filename)+'\nImage size: '+str(h)+' x '+str(w)),
226	0,wx.ALIGN_LEFT\|wx.ALL, 2)
227
228	vsizer = wx.BoxSizer(wx.HORIZONTAL)
229	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u'Wavelength (\xC5) '),
230	0,wx.ALIGN_LEFT\|wx.ALL, 2)
231	wdgt = G2G.ValidatedTxtCtrl(dlg,Data,'wavelength')
232	vsizer.Add(wdgt)
233	mainsizer.Add(vsizer,0,wx.ALIGN_LEFT\|wx.ALL, 2)
234
235	vsizer = wx.BoxSizer(wx.HORIZONTAL)
236	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u'Pixel size (\xb5m). Width '),
237	0,wx.ALIGN_LEFT\|wx.ALL, 2)
238	wdgt = G2G.ValidatedTxtCtrl(dlg,Data['pixelSize'],0,
239	size=(50,-1))
240	vsizer.Add(wdgt)
241	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u' Height '),wx.ALIGN_LEFT\|wx.ALL, 2)
242	wdgt = G2G.ValidatedTxtCtrl(dlg,Data['pixelSize'],1,size=(50,-1))
243	vsizer.Add(wdgt)
244	mainsizer.Add(vsizer,0,wx.ALIGN_LEFT\|wx.ALL, 2)
245
246	vsizer = wx.BoxSizer(wx.HORIZONTAL)
247	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u'Sample to detector (mm) '),
248	0,wx.ALIGN_LEFT\|wx.ALL, 2)
249	wdgt = G2G.ValidatedTxtCtrl(dlg,Data,'distance')
250	vsizer.Add(wdgt)
251	mainsizer.Add(vsizer,0,wx.ALIGN_LEFT\|wx.ALL, 2)
252
253	vsizer = wx.BoxSizer(wx.HORIZONTAL)
254	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u'Beam center (pixels). X = '),
255	0,wx.ALIGN_LEFT\|wx.ALL, 2)
256	wdgt = G2G.ValidatedTxtCtrl(dlg,Data['center'],0,size=(75,-1))
257	vsizer.Add(wdgt)
258	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u' Y = '),wx.ALIGN_LEFT\|wx.ALL, 2)
259	wdgt = G2G.ValidatedTxtCtrl(dlg,Data['center'],1,size=(75,-1))
260	vsizer.Add(wdgt)
261	mainsizer.Add(vsizer,0,wx.ALIGN_LEFT\|wx.ALL, 2)
262
263	vsizer = wx.BoxSizer(wx.HORIZONTAL)
264	vsizer.Add(wx.StaticText(dlg,wx.ID_ANY,u'Comments '),
265	0,wx.ALIGN_LEFT\|wx.ALL, 2)
266	wdgt = G2G.ValidatedTxtCtrl(dlg,Comments,0,size=(250,-1))
267	vsizer.Add(wdgt)
268	mainsizer.Add(vsizer,0,wx.ALIGN_LEFT\|wx.ALL, 2)
269
270	btnsizer = wx.StdDialogButtonSizer()
271	OKbtn = wx.Button(dlg, wx.ID_OK, 'Continue')
272	OKbtn.SetDefault()
273	OKbtn.Bind(wx.EVT_BUTTON,onClose)
274	btnsizer.AddButton(OKbtn) # not sure why this is needed
275	btnsizer.Realize()
276	mainsizer.Add(btnsizer, 1, wx.ALIGN_CENTER\|wx.ALL\|wx.EXPAND, 5)
277	dlg.SetSizer(mainsizer)
278	dlg.CenterOnParent()
279	dlg.ShowModal()
280
281	def LoadImage2Tree(imagefile,G2frame,Comments,Data,Npix,Image):
282	'''Load an image into the tree. Saves the location of the image, as well as the
283	ImageTag (where there is more than one image in the file), if defined.
284	'''
285	ImgNames = G2gd.GetPatternTreeDataNames(G2frame,['IMG ',])
286	TreeLbl = 'IMG '+os.path.basename(imagefile)
287	ImageTag = Data.get('ImageTag')
288	if ImageTag:
289	TreeLbl += ' #'+'%04d'%(ImageTag)
290	imageInfo = (imagefile,ImageTag)
291	else:
292	imageInfo = imagefile
293	TreeName = G2obj.MakeUniqueLabel(TreeLbl,ImgNames)
294	Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text=TreeName)
295	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Comments'),Comments)
296	Imax = np.amax(Image)
297	if G2frame.imageDefault:
298	Data = copy.copy(G2frame.imageDefault)
299	Data['showLines'] = True
300	Data['ring'] = []
301	Data['rings'] = []
302	Data['cutoff'] = 10
303	Data['pixLimit'] = 20
304	Data['edgemin'] = 100000000
305	Data['calibdmin'] = 0.5
306	Data['calibskip'] = 0
307	Data['ellipses'] = []
308	Data['calibrant'] = ''
309	Data['GonioAngles'] = [0.,0.,0.]
310	Data['DetDepthRef'] = False
311	else:
312	Data['type'] = 'PWDR'
313	Data['color'] = 'Paired'
314	Data['tilt'] = 0.0
315	Data['rotation'] = 0.0
316	Data['showLines'] = False
317	Data['ring'] = []
318	Data['rings'] = []
319	Data['cutoff'] = 10
320	Data['pixLimit'] = 20
321	Data['calibdmin'] = 0.5
322	Data['calibskip'] = 0
323	Data['edgemin'] = 100000000
324	Data['ellipses'] = []
325	Data['GonioAngles'] = [0.,0.,0.]
326	Data['DetDepth'] = 0.
327	Data['DetDepthRef'] = False
328	Data['calibrant'] = ''
329	Data['IOtth'] = [2.0,5.0]
330	Data['LRazimuth'] = [0.,180.]
331	Data['azmthOff'] = 0.0
332	Data['outChannels'] = 2500
333	Data['outAzimuths'] = 1
334	Data['centerAzm'] = False
335	Data['fullIntegrate'] = False
336	Data['setRings'] = False
337	Data['background image'] = ['',-1.0]
338	Data['dark image'] = ['',-1.0]
339	Data['Flat Bkg'] = 0.0
340	Data['setDefault'] = False
341	Data['range'] = [(0,Imax),[0,Imax]]
342	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Image Controls'),Data)
343	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(0,Imax),[0,Imax]]}
344	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Masks'),Masks)
345	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Stress/Strain'),
346	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'Sample load':0.0})
347	G2frame.PatternTree.SetItemPyData(Id,[Npix,imageInfo])
348	G2frame.PickId = Id
349	G2frame.PickIdText = G2frame.GetTreeItemsList(G2frame.PickId)
350	G2frame.Image = Id
351
352	def GetImageData(G2frame,imagefile,imageOnly=False,ImageTag=None,FormatName=''):
353	'''Read a single image with an image importer.
354
355	:param wx.Frame G2frame: main GSAS-II Frame and data object.
356	:param str imagefile: name of image file
357	:param bool imageOnly: If True return only the image,
358	otherwise (default) return more (see below)
359	:param int/str ImageTag: specifies a particular image to be read from a file.
360	First image is read if None (default).
361	:param str formatName: the image reader formatName
362
363	:returns: an image as a numpy array or a list of four items:
364	Comments, Data, Npix and the Image, as selected by imageOnly
365
366	'''
367	# determine which formats are compatible with this file
368	primaryReaders = []
369	secondaryReaders = []
370	for rd in G2frame.ImportImageReaderlist:
371	flag = rd.ExtensionValidator(imagefile)
372	if flag is None:
373	secondaryReaders.append(rd)
374	elif flag:
375	if not FormatName:
376	primaryReaders.append(rd)
377	elif FormatName == rd.formatName:
378	primaryReaders.append(rd)
379	if len(secondaryReaders) + len(primaryReaders) == 0:
380	print('Error: No matching format for file '+imagefile)
381	raise Exception('No image read')
382	fp = None
383	errorReport = ''
384	if not imagefile:
385	return
386	fp = open(imagefile,'Ur')
387	for rd in primaryReaders+secondaryReaders:
388	rd.ReInitialize() # purge anything from a previous read
389	fp.seek(0) # rewind
390	rd.errors = "" # clear out any old errors
391	if not rd.ContentsValidator(fp): # rejected on cursory check
392	errorReport += "\n "+rd.formatName + ' validator error'
393	if rd.errors:
394	errorReport += ': '+rd.errors
395	continue
396	if imageOnly:
397	ParentFrame = None # prevent GUI access on reread
398	else:
399	ParentFrame = G2frame
400	if GSASIIpath.GetConfigValue('debug'):
401	flag = rd.Reader(imagefile,fp,ParentFrame,blocknum=ImageTag)
402	else:
403	flag = False
404	try:
405	flag = rd.Reader(imagefile,fp,ParentFrame,blocknum=ImageTag)
406	except rd.ImportException as detail:
407	rd.errors += "\n Read exception: "+str(detail)
408	except Exception as detail:
409	import traceback
410	rd.errors += "\n Unhandled read exception: "+str(detail)
411	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
412	if flag: # this read succeeded
413	if rd.Image is None:
414	raise Exception('No image read. Strange!')
415	if GSASIIpath.GetConfigValue('Transpose'):
416	print 'Transposing Image!'
417	rd.Image = rd.Image.T
418	#rd.readfilename = imagefile
419	if imageOnly:
420	return rd.Image
421	else:
422	return rd.Comments,rd.Data,rd.Npix,rd.Image
423	else:
424	print('Error reading file '+imagefile)
425	print('Error messages(s)\n'+errorReport)
426	raise Exception('No image read')
427
428	def ReadImages(G2frame,imagefile):
429	'''Read one or more images from a file and put them into the Tree
430	using image importers. Called only in :meth:`AutoIntFrame.OnTimerLoop`.
431
432	:param wx.Frame G2frame: main GSAS-II Frame and data object.
433	:param str imagefile: name of image file
434
435	:returns: a list of the id's of the IMG tree items created
436	'''
437	# determine which formats are compatible with this file
438	primaryReaders = []
439	secondaryReaders = []
440	for rd in G2frame.ImportImageReaderlist:
441	flag = rd.ExtensionValidator(imagefile)
442	if flag is None:
443	secondaryReaders.append(rd)
444	elif flag:
445	primaryReaders.append(rd)
446	if len(secondaryReaders) + len(primaryReaders) == 0:
447	print('Error: No matching format for file '+imagefile)
448	raise Exception('No image read')
449	errorReport = ''
450	fp = open(imagefile,'Ur')
451	rdbuffer = {} # create temporary storage for file reader
452	for rd in primaryReaders+secondaryReaders:
453	rd.ReInitialize() # purge anything from a previous read
454	fp.seek(0) # rewind
455	rd.errors = "" # clear out any old errors
456	if not rd.ContentsValidator(fp): # rejected on cursory check
457	errorReport += "\n "+rd.formatName + ' validator error'
458	if rd.errors:
459	errorReport += ': '+rd.errors
460	continue
461	ParentFrame = G2frame
462	block = 0
463	repeat = True
464	CreatedIMGitems = []
465	while repeat: # loop if the reader asks for another pass on the file
466	block += 1
467	repeat = False
468	if GSASIIpath.GetConfigValue('debug'):
469	flag = rd.Reader(imagefile,fp,ParentFrame,blocknum=block,Buffer=rdbuffer)
470	else:
471	flag = False
472	try:
473	flag = rd.Reader(imagefile,fp,ParentFrame,blocknum=block,Buffer=rdbuffer)
474	except rd.ImportException as detail:
475	rd.errors += "\n Read exception: "+str(detail)
476	except Exception as detail:
477	import traceback
478	rd.errors += "\n Unhandled read exception: "+str(detail)
479	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
480	if flag: # this read succeeded
481	if rd.Image is None:
482	raise Exception('No image read. Strange!')
483	if GSASIIpath.GetConfigValue('Transpose'):
484	print 'Transposing Image!'
485	rd.Image = rd.Image.T
486	rd.Data['ImageTag'] = rd.repeatcount
487	LoadImage2Tree(imagefile,G2frame,rd.Comments,rd.Data,rd.Npix,rd.Image)
488	repeat = rd.repeat
489	CreatedIMGitems.append(G2frame.Image)
490	if CreatedIMGitems: return CreatedIMGitems
491	else:
492	print('Error reading file '+imagefile)
493	print('Error messages(s)\n'+errorReport)
494	return []
495	#raise Exception('No image read')
496
497	def SaveMultipleImg(G2frame):
498	if not G2frame.PatternTree.GetCount():
499	print 'no images!'
500	return
501	choices = G2gd.GetPatternTreeDataNames(G2frame,['IMG ',])
502	if len(choices) == 1:
503	names = choices
504	else:
505	dlg = G2G.G2MultiChoiceDialog(G2frame,'Stress/Strain fitting','Select images to fit:',choices)
506	dlg.SetSelections([])
507	names = []
508	if dlg.ShowModal() == wx.ID_OK:
509	names = [choices[sel] for sel in dlg.GetSelections()]
510	dlg.Destroy()
511	if not names: return
512	for name in names:
513	Id = G2gd.GetPatternTreeItemId(G2frame, G2frame.root, name)
514	Npix,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(Id)
515	imroot = os.path.splitext(imagefile)[0]
516	if imagetag:
517	imroot += '_' + str(imagetag)
518	Data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Image Controls'))
519	print('Writing '+imroot+'.imctrl')
520	File = open(imroot+'.imctrl','w')
521	keys = ['type','wavelength','calibrant','distance','center',
522	'tilt','rotation','azmthOff','fullIntegrate','LRazimuth',
523	'IOtth','outChannels','outAzimuths','invert_x','invert_y','DetDepth',
524	'calibskip','pixLimit','cutoff','calibdmin','chisq','Flat Bkg',
525	'binType','SampleShape','PolaVal','SampleAbs','dark image','background image']
526	for key in keys:
527	if key not in Data: continue #uncalibrated!
528	File.write(key+':'+str(Data[key])+'\n')
529	File.close()
530	mask = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Masks'))
531	G2imG.CleanupMasks(mask)
532	print('Writing '+imroot+'.immask')
533	File = open(imroot+'.immask','w')
534	for key in ['Points','Rings','Arcs','Polygons','Frames','Thresholds']:
535	File.write(key+':'+str(mask[key])+'\n')
536	File.close()
537
538	def PutG2Image(filename,Comments,Data,Npix,image):
539	'Write an image as a python pickle - might be better as an .edf file?'
540	File = open(filename,'wb')
541	cPickle.dump([Comments,Data,Npix,image],File,1)
542	File.close()
543	return
544
545	def ProjFileOpen(G2frame,showProvenance=True):
546	'Read a GSAS-II project file and load into the G2 data tree'
547	if not os.path.exists(G2frame.GSASprojectfile):
548	print ('\n*** Error attempt to open project file that does not exist:\n '+
549	str(G2frame.GSASprojectfile))
550	return
551	LastSavedUsing = None
552	file = open(G2frame.GSASprojectfile,'rb')
553	if showProvenance: print 'loading from file: ',G2frame.GSASprojectfile
554	G2frame.SetTitle("GSAS-II data tree: "+
555	os.path.split(G2frame.GSASprojectfile)[1])
556	wx.BeginBusyCursor()
557	try:
558	while True:
559	try:
560	data = cPickle.load(file)
561	except EOFError:
562	break
563	datum = data[0]
564
565	Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text=datum[0])
566	if datum[0].startswith('PWDR'):
567	if 'ranId' not in datum[1][0]: # patch: add random Id if not present
568	datum[1][0]['ranId'] = ran.randint(0,sys.maxint)
569	G2frame.PatternTree.SetItemPyData(Id,datum[1][:3]) #temp. trim off junk (patch?)
570	elif datum[0].startswith('HKLF'):
571	if 'ranId' not in datum[1][0]: # patch: add random Id if not present
572	datum[1][0]['ranId'] = ran.randint(0,sys.maxint)
573	G2frame.PatternTree.SetItemPyData(Id,datum[1])
574	else:
575	G2frame.PatternTree.SetItemPyData(Id,datum[1])
576	if datum[0] == 'Controls' and 'LastSavedUsing' in datum[1]:
577	LastSavedUsing = datum[1]['LastSavedUsing']
578	if datum[0] == 'Controls' and 'PythonVersions' in datum[1] and GSASIIpath.GetConfigValue('debug') and showProvenance:
579	print('Packages used to create .GPX file:')
580	if 'dict' in str(type(datum[1]['PythonVersions'])): #patch
581	for p in sorted(datum[1]['PythonVersions'],key=lambda s: s.lower()):
582	print(" {:<14s}: {:s}".format(p[0],p[1]))
583	else:
584	for p in datum[1]['PythonVersions']:
585	print(" {:<12s} {:s}".format(p[0]+':',p[1]))
586	oldPDF = False
587	for datus in data[1:]:
588	#patch - 1/23/17 PDF cleanup
589	if datus[0][:4] in ['I(Q)','S(Q)','F(Q)','G(R)']:
590	oldPDF = True
591	data[1][1][datus[0][:4]] = copy.deepcopy(datus[1][:2])
592	continue
593	#end PDF cleanup
594	sub = G2frame.PatternTree.AppendItem(Id,datus[0])
595	#patch
596	if datus[0] == 'Instrument Parameters' and len(datus[1]) == 1:
597	if datum[0].startswith('PWDR'):
598	datus[1] = [dict(zip(datus[1][3],zip(datus[1][0],datus[1][1],datus[1][2]))),{}]
599	else:
600	datus[1] = [dict(zip(datus[1][2],zip(datus[1][0],datus[1][1]))),{}]
601	for item in datus[1][0]: #zip makes tuples - now make lists!
602	datus[1][0][item] = list(datus[1][0][item])
603	#end patch
604	G2frame.PatternTree.SetItemPyData(sub,datus[1])
605	if 'PDF ' in datum[0][:4] and oldPDF:
606	sub = G2frame.PatternTree.AppendItem(Id,'PDF Peaks')
607	G2frame.PatternTree.SetItemPyData(sub,{'Limits':[1.,5.],'Background':[2,[0.,-0.2*np.pi],False],'Peaks':[]})
608	if datum[0].startswith('IMG'): #retrieve image default flag & data if set
609	Data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Image Controls'))
610	if Data['setDefault']:
611	G2frame.imageDefault = Data
612	file.close()
613	if LastSavedUsing:
614	print('GPX load successful. Last saved with GSAS-II revision '+LastSavedUsing)
615	else:
616	print('project load successful')
617	G2frame.NewPlot = True
618	except:
619	msg = wx.MessageDialog(G2frame,message="Error reading file "+
620	str(G2frame.GSASprojectfile)+". This is not a GSAS-II .gpx file",
621	caption="Load Error",style=wx.ICON_ERROR \| wx.OK \| wx.STAY_ON_TOP)
622	msg.ShowModal()
623	finally:
624	wx.EndBusyCursor()
625	G2frame.Status.SetStatusText('Mouse RB click item to refresh/raise; RB drag/drop to reorder')
626
627	def ProjFileSave(G2frame):
628	'Save a GSAS-II project file'
629	if not G2frame.PatternTree.IsEmpty():
630	file = open(G2frame.GSASprojectfile,'wb')
631	print 'save to file: ',G2frame.GSASprojectfile
632	# stick the file name into the tree and version info into tree so they are saved.
633	# (Controls should always be created at this point)
634	try:
635	Controls = G2frame.PatternTree.GetItemPyData(
636	G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls'))
637	Controls['LastSavedAs'] = os.path.abspath(G2frame.GSASprojectfile)
638	Controls['LastSavedUsing'] = str(GSASIIpath.GetVersionNumber())
639	Controls['PythonVersions'] = G2frame.PackageVersions
640	except:
641	pass
642	wx.BeginBusyCursor()
643	try:
644	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
645	while item:
646	data = []
647	name = G2frame.PatternTree.GetItemText(item)
648	data.append([name,G2frame.PatternTree.GetItemPyData(item)])
649	item2, cookie2 = G2frame.PatternTree.GetFirstChild(item)
650	while item2:
651	name = G2frame.PatternTree.GetItemText(item2)
652	data.append([name,G2frame.PatternTree.GetItemPyData(item2)])
653	item2, cookie2 = G2frame.PatternTree.GetNextChild(item, cookie2)
654	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
655	cPickle.dump(data,file,1)
656	file.close()
657	pth = os.path.split(os.path.abspath(G2frame.GSASprojectfile))[0]
658	if GSASIIpath.GetConfigValue('Save_paths'): G2G.SaveGPXdirectory(pth)
659	G2frame.LastGPXdir = pth
660	finally:
661	wx.EndBusyCursor()
662	print('project save successful')
663
664	def SaveIntegration(G2frame,PickId,data,Overwrite=False):
665	'Save image integration results as powder pattern(s)'
666	azms = G2frame.Integrate[1]
667	X = G2frame.Integrate[2][:-1]
668	N = len(X)
669	Id = G2frame.PatternTree.GetItemParent(PickId)
670	name = G2frame.PatternTree.GetItemText(Id)
671	name = name.replace('IMG ',data['type']+' ')
672	Comments = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Comments'))
673	if 'PWDR' in name:
674	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
675	codes = [0 for i in range(11)]
676	elif 'SASD' in name:
677	names = ['Type','Lam','Zero','Azimuth']
678	codes = [0 for i in range(4)]
679	X = 4.np.pinpsind(X/2.)/data['wavelength'] #convert to q
680	Xminmax = [X[0],X[-1]]
681	Azms = []
682	dazm = 0.
683	if data['fullIntegrate'] and data['outAzimuths'] == 1:
684	Azms = [45.0,] #a poor man's average?
685	else:
686	for i,azm in enumerate(azms[:-1]):
687	if azm > 360. and azms[i+1] > 360.:
688	Azms.append(G2img.meanAzm(azm%360.,azms[i+1]%360.))
689	else:
690	Azms.append(G2img.meanAzm(azm,azms[i+1]))
691	dazm = np.min(np.abs(np.diff(azms)))/2.
692	G2frame.IntgOutList = []
693	for i,azm in enumerate(azms[:-1]):
694	Aname = name+" Azm= %.2f"%((azm+dazm)%360.)
695	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
696	# if Overwrite delete any duplicate
697	if Overwrite and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,Aname):
698	print('Replacing '+Aname)
699	item = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,Aname)
700	G2frame.PatternTree.Delete(item)
701	else:
702	nOcc = 0
703	while item:
704	Name = G2frame.PatternTree.GetItemText(item)
705	if Aname in Name:
706	nOcc += 1
707	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
708	if nOcc:
709	Aname += '(%d)'%(nOcc)
710	Sample = G2obj.SetDefaultSample() #set as Debye-Scherrer
711	Sample['Gonio. radius'] = data['distance']
712	Sample['Omega'] = data['GonioAngles'][0]
713	Sample['Chi'] = data['GonioAngles'][1]
714	Sample['Phi'] = data['GonioAngles'][2]
715	Sample['Azimuth'] = (azm+dazm)%360. #put here as bin center
716	polariz = 0.99 #set default polarization for synchrotron radiation!
717	for item in Comments:
718	if 'polariz' in item:
719	try:
720	polariz = float(item.split('=')[1])
721	except:
722	polariz = 0.99
723	if 'PWDR' in Aname:
724	parms = ['PXC',data['wavelength'],0.0,polariz,1.0,-0.10,0.4,0.30,1.0,0.0001,Azms[i]]
725	elif 'SASD' in Aname:
726	Sample['Trans'] = data['SampleAbs'][0]
727	parms = ['LXC',data['wavelength'],0.0,Azms[i]]
728	Y = G2frame.Integrate[0][i]
729	Ymin = np.min(Y)
730	Ymax = np.max(Y)
731	W = np.where(Y>0.,1./Y,1.e-6) #probably not true
732	Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text=Aname)
733	G2frame.IntgOutList.append(Id)
734	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Comments'),Comments)
735	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
736	if 'PWDR' in Aname:
737	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
738	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
739	inst = [dict(zip(names,zip(parms,parms,codes))),{}]
740	for item in inst[0]:
741	inst[0][item] = list(inst[0][item])
742	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
743	if 'PWDR' in Aname:
744	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
745	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Peak List'),{'sigDict':{},'peaks':[]})
746	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Index Peak List'),[[],[]])
747	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
748	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
749	elif 'SASD' in Aname:
750	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
751	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
752	G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
753	valuesdict = {
754	'wtFactor':1.0,
755	'Dummy':False,
756	'ranId':ran.randint(0,sys.maxint),
757	'Offset':[0.0,0.0],'delOffset':0.02Ymax,'refOffset':-0.1Ymax,'refDelt':0.1*Ymax,
758	'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax]
759	}
760	G2frame.PatternTree.SetItemPyData(
761	Id,[valuesdict,
762	[np.array(X),np.array(Y),np.array(W),np.zeros(N),np.zeros(N),np.zeros(N)]])
763	return Id #last powder pattern generated
764
765	def XYsave(G2frame,XY,labelX='X',labelY='Y',names=None):
766	'Save XY table data'
767	pth = G2G.GetExportPath(G2frame)
768	dlg = wx.FileDialog(
769	G2frame, 'Enter csv filename for XY table', pth, '',
770	'XY table file (.csv)\|.csv',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT)
771	try:
772	if dlg.ShowModal() == wx.ID_OK:
773	filename = dlg.GetPath()
774	filename = os.path.splitext(filename)[0]+'.csv'
775	File = open(filename,'w')
776	else:
777	filename = None
778	finally:
779	dlg.Destroy()
780	if not filename:
781	return
782	for i in range(len(XY)):
783	if names != None:
784	header = '%s,%s(%s)\n'%(labelX,labelY,names[i])
785	else:
786	header = '%s,%s(%d)\n'%(labelX,labelY,i)
787	File.write(header)
788	for x,y in XY[i].T:
789	File.write('%.3f,%.3f\n'%(x,y))
790	File.close()
791	print ' XY data saved to: ',filename
792
793	def PDFSave(G2frame,exports,PDFsaves):
794	'Save a PDF I(Q), S(Q), F(Q) and G(r) in column formats'
795	import scipy.interpolate as scintp
796	for export in exports:
797	PickId = G2gd.GetPatternTreeItemId(G2frame, G2frame.root, export)
798	PDFControls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, PickId,'PDF Controls'))
799	if PDFsaves[0]: #I(Q)
800	iqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.iq')
801	iqdata = PDFControls['I(Q)'][0]
802	iqfxn = scintp.interp1d(iqdata[0],iqdata[1],kind='linear')
803	iqfile = open(iqfilename,'w')
804	iqfile.write('#T I(Q) %s\n'%(export))
805	iqfile.write('#L Q I(Q)\n')
806	qnew = np.arange(iqdata[0][0],iqdata[0][-1],0.005)
807	iqnew = zip(qnew,iqfxn(qnew))
808	for q,iq in iqnew:
809	iqfile.write("%15.6g %15.6g\n" % (q,iq))
810	iqfile.close()
811	print ' I(Q) saved to: ',iqfilename
812
813	if PDFsaves[1]: #S(Q)
814	sqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.sq')
815	sqdata = PDFControls['S(Q)'][1]
816	sqfxn = scintp.interp1d(sqdata[0],sqdata[1],kind='linear')
817	sqfile = open(sqfilename,'w')
818	sqfile.write('#T S(Q) %s\n'%(export))
819	sqfile.write('#L Q S(Q)\n')
820	qnew = np.arange(sqdata[0][0],sqdata[0][-1],0.005)
821	sqnew = zip(qnew,sqfxn(qnew))
822	for q,sq in sqnew:
823	sqfile.write("%15.6g %15.6g\n" % (q,sq))
824	sqfile.close()
825	print ' S(Q) saved to: ',sqfilename
826
827	if PDFsaves[2]: #F(Q)
828	fqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.fq')
829	fqdata = PDFControls['F(Q)'][1]
830	fqfxn = scintp.interp1d(fqdata[0],fqdata[1],kind='linear')
831	fqfile = open(sqfilename,'w')
832	fqfile.write('#T F(Q) %s\n'%(export))
833	fqfile.write('#L Q F(Q)\n')
834	qnew = np.arange(sqdata[0][0],sqdata[0][-1],0.005)
835	fqnew = zip(qnew,fqfxn(qnew))
836	for q,fq in fqnew:
837	fqfile.write("%15.6g %15.6g\n" % (q,fq))
838	fqfile.close()
839	print ' F(Q) saved to: ',fqfilename
840
841	if PDFsaves[3]: #G(R)
842	grfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.gr')
843	grdata = PDFControls['G(R)'][1]
844	grfxn = scintp.interp1d(grdata[0],grdata[1],kind='linear')
845	grfile = open(grfilename,'w')
846	grfile.write('#T G(R) %s\n'%(export))
847	grfile.write('#L R G(R)\n')
848	rnew = np.arange(grdata[0][0],grdata[0][-1],0.010)
849	grnew = zip(rnew,grfxn(rnew))
850	for r,gr in grnew:
851	grfile.write("%15.6g %15.6g\n" % (r,gr))
852	grfile.close()
853	print ' G(R) saved to: ',grfilename
854
855	if PDFsaves[4]: #pdfGUI file for G(R)
856	pId = G2gd.GetPatternTreeItemId(G2frame, G2frame.root, 'PWDR'+export[4:])
857	Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, pId,'Instrument Parameters'))[0]
858	Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, pId,'Limits'))
859	grfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.gr')
860	grdata = PDFControls['G(R)'][1]
861	qdata = PDFControls['I(Q)'][1][0]
862	grfxn = scintp.interp1d(grdata[0],grdata[1],kind='linear')
863	grfile = open(grfilename,'w')
864	rnew = np.arange(grdata[0][0],grdata[0][-1],0.010)
865	grnew = zip(rnew,grfxn(rnew))
866
867	grfile.write('[DEFAULT]\n')
868	grfile.write('\n')
869	grfile.write('version = GSAS-II-v'+str(GSASIIpath.GetVersionNumber())+'\n')
870	grfile.write('\n')
871	grfile.write('# input and output specifications\n')
872	grfile.write('dataformat = Qnm\n')
873	grfile.write('inputfile = %s\n'%(PDFControls['Sample']['Name']))
874	grfile.write('backgroundfile = %s\n'%(PDFControls['Sample Bkg.']['Name']))
875	grfile.write('outputtype = gr\n')
876	grfile.write('\n')
877	grfile.write('# PDF calculation setup\n')
878	if 'x' in Inst['Type']:
879	grfile.write('mode = %s\n'%('xray'))
880	elif 'N' in Inst['Type']:
881	grfile.write('mode = %s\n'%('neutron'))
882	wave = G2mth.getMeanWave(Inst)
883	grfile.write('wavelength = %.5f\n'%(wave))
884	formula = ''
885	for el in PDFControls['ElList']:
886	formula += el
887	num = PDFControls['ElList'][el]['FormulaNo']
888	if num == round(num):
889	formula += '%d'%(int(num))
890	else:
891	formula += '%.2f'%(num)
892	grfile.write('composition = %s\n'%(formula))
893	grfile.write('bgscale = %.3f\n'%(-PDFControls['Sample Bkg.']['Mult']))
894	highQ = 2.*np.pi/G2lat.Pos2dsp(Inst,Limits[1][1])
895	grfile.write('qmaxinst = %.2f\n'%(highQ))
896	grfile.write('qmin = %.5f\n'%(qdata[0]))
897	grfile.write('qmax = %.4f\n'%(qdata[-1]))
898	grfile.write('rmin = %.2f\n'%(PDFControls['Rmin']))
899	grfile.write('rmax = %.2f\n'%(PDFControls['Rmax']))
900	grfile.write('rstep = 0.01\n')
901
902
903	grfile.write('\n')
904	grfile.write('# End of config '+63*'-')
905	grfile.write('\n')
906	grfile.write('#### start data\n')
907	grfile.write('#S 1\n')
908	grfile.write('#L r($\AA$) G($\AA^{-2}$)\n')
909	for r,gr in grnew:
910	grfile.write("%15.2F %15.6F\n" % (r,gr))
911	grfile.close()
912	print ' G(R) saved to: ',grfilename
913
914	def PeakListSave(G2frame,file,peaks):
915	'Save powder peaks to a data file'
916	print 'save peak list to file: ',G2frame.peaklistfile
917	if not peaks:
918	dlg = wx.MessageDialog(G2frame, 'No peaks!', 'Nothing to save!', wx.OK)
919	try:
920	dlg.ShowModal()
921	finally:
922	dlg.Destroy()
923	return
924	for peak in peaks:
925	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
926	(peak[0],peak[2],peak[4],peak[6]))
927	print 'peak list saved'
928
929	def IndexPeakListSave(G2frame,peaks):
930	'Save powder peaks from the indexing list'
931	file = open(G2frame.peaklistfile,'wa')
932	print 'save index peak list to file: ',G2frame.peaklistfile
933	wx.BeginBusyCursor()
934	try:
935	if not peaks:
936	dlg = wx.MessageDialog(G2frame, 'No peaks!', 'Nothing to save!', wx.OK)
937	try:
938	dlg.ShowModal()
939	finally:
940	dlg.Destroy()
941	return
942	for peak in peaks:
943	file.write("%12.6f\n" % (peak[7]))
944	file.close()
945	finally:
946	wx.EndBusyCursor()
947	print 'index peak list saved'
948
949	class MultipleChoicesDialog(wx.Dialog):
950	'''A dialog that offers a series of choices, each with a
951	title and a wx.Choice widget. Intended to be used Modally.
952	typical input:
953
954	* choicelist=[ ('a','b','c'), ('test1','test2'),('no choice',)]
955	* headinglist = [ 'select a, b or c', 'select 1 of 2', 'No option here']
956
957	selections are placed in self.chosen when OK is pressed
958
959	Also see GSASIIctrls
960	'''
961	def __init__(self,choicelist,headinglist,
962	head='Select options',
963	title='Please select from options below',
964	parent=None):
965	self.chosen = []
966	wx.Dialog.__init__(
967	self,parent,wx.ID_ANY,head,
968	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
969	panel = wx.Panel(self)
970	mainSizer = wx.BoxSizer(wx.VERTICAL)
971	mainSizer.Add((10,10),1)
972	topLabl = wx.StaticText(panel,wx.ID_ANY,title)
973	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.CENTER,10)
974	self.ChItems = []
975	for choice,lbl in zip(choicelist,headinglist):
976	mainSizer.Add((10,10),1)
977	self.chosen.append(0)
978	topLabl = wx.StaticText(panel,wx.ID_ANY,' '+lbl)
979	mainSizer.Add(topLabl,0,wx.ALIGN_LEFT,10)
980	self.ChItems.append(wx.Choice(self, wx.ID_ANY, (100, 50), choices = choice))
981	mainSizer.Add(self.ChItems[-1],0,wx.ALIGN_CENTER,10)
982
983	OkBtn = wx.Button(panel,-1,"Ok")
984	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
985	cancelBtn = wx.Button(panel,-1,"Cancel")
986	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
987	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
988	btnSizer.Add((20,20),1)
989	btnSizer.Add(OkBtn)
990	btnSizer.Add((20,20),1)
991	btnSizer.Add(cancelBtn)
992	btnSizer.Add((20,20),1)
993	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
994	panel.SetSizer(mainSizer)
995	panel.Fit()
996	self.Fit()
997
998	def OnOk(self,event):
999	parent = self.GetParent()
1000	if parent is not None: parent.Raise()
1001	# save the results from the choice widgets
1002	self.chosen = []
1003	for w in self.ChItems:
1004	self.chosen.append(w.GetSelection())
1005	self.EndModal(wx.ID_OK)
1006
1007	def OnCancel(self,event):
1008	parent = self.GetParent()
1009	if parent is not None: parent.Raise()
1010	self.chosen = []
1011	self.EndModal(wx.ID_CANCEL)
1012
1013	def ExtractFileFromZip(filename, selection=None, confirmread=True,
1014	confirmoverwrite=True, parent=None,
1015	multipleselect=False):
1016	'''If the filename is a zip file, extract a file from that
1017	archive.
1018
1019	:param list Selection: used to predefine the name of the file
1020	to be extracted. Filename case and zip directory name are
1021	ignored in selection; the first matching file is used.
1022
1023	:param bool confirmread: if True asks the user to confirm before expanding
1024	the only file in a zip
1025
1026	:param bool confirmoverwrite: if True asks the user to confirm
1027	before overwriting if the extracted file already exists
1028
1029	:param bool multipleselect: if True allows more than one zip
1030	file to be extracted, a list of file(s) is returned.
1031	If only one file is present, do not ask which one, otherwise
1032	offer a list of choices (unless selection is used).
1033
1034	:returns: the name of the file that has been created or a
1035	list of files (see multipleselect)
1036
1037	If the file is not a zipfile, return the name of the input file.
1038	If the zipfile is empty or no file has been selected, return None
1039	'''
1040	import zipfile # do this now, since we can save startup time by doing this only on need
1041	import shutil
1042	zloc = os.path.split(filename)[0]
1043	if not zipfile.is_zipfile(filename):
1044	#print("not zip")
1045	return filename
1046
1047	z = zipfile.ZipFile(filename,'r')
1048	zinfo = z.infolist()
1049
1050	if len(zinfo) == 0:
1051	#print('Zip has no files!')
1052	zlist = [-1]
1053	if selection:
1054	choices = [os.path.split(i.filename)[1].lower() for i in zinfo]
1055	if selection.lower() in choices:
1056	zlist = [choices.index(selection.lower())]
1057	else:
1058	print('debug: file '+str(selection)+' was not found in '+str(filename))
1059	zlist = [-1]
1060	elif len(zinfo) == 1 and confirmread:
1061	result = wx.ID_NO
1062	dlg = wx.MessageDialog(
1063	parent,
1064	'Is file '+str(zinfo[0].filename)+
1065	' what you want to extract from '+
1066	str(os.path.split(filename)[1])+'?',
1067	'Confirm file',
1068	wx.YES_NO \| wx.ICON_QUESTION)
1069	try:
1070	result = dlg.ShowModal()
1071	finally:
1072	dlg.Destroy()
1073	if result == wx.ID_NO:
1074	zlist = [-1]
1075	else:
1076	zlist = [0]
1077	elif len(zinfo) == 1:
1078	zlist = [0]
1079	elif multipleselect:
1080	# select one or more from a from list
1081	choices = [i.filename for i in zinfo]
1082	dlg = G2G.G2MultiChoiceDialog(parent,'Select file(s) to extract from zip file '+str(filename),
1083	'Choose file(s)',choices)
1084	if dlg.ShowModal() == wx.ID_OK:
1085	zlist = dlg.GetSelections()
1086	else:
1087	zlist = []
1088	dlg.Destroy()
1089	else:
1090	# select one from a from list
1091	choices = [i.filename for i in zinfo]
1092	dlg = wx.SingleChoiceDialog(parent,
1093	'Select file to extract from zip file'+str(filename),'Choose file',
1094	choices,)
1095	if dlg.ShowModal() == wx.ID_OK:
1096	zlist = [dlg.GetSelection()]
1097	else:
1098	zlist = [-1]
1099	dlg.Destroy()
1100
1101	outlist = []
1102	for zindex in zlist:
1103	if zindex >= 0:
1104	efil = os.path.join(zloc, os.path.split(zinfo[zindex].filename)[1])
1105	if os.path.exists(efil) and confirmoverwrite:
1106	result = wx.ID_NO
1107	dlg = wx.MessageDialog(parent,
1108	'File '+str(efil)+' already exists. OK to overwrite it?',
1109	'Confirm overwrite',wx.YES_NO \| wx.ICON_QUESTION)
1110	try:
1111	result = dlg.ShowModal()
1112	finally:
1113	dlg.Destroy()
1114	if result == wx.ID_NO:
1115	zindex = -1
1116	if zindex >= 0:
1117	# extract the file to the current directory, regardless of it's original path
1118	#z.extract(zinfo[zindex],zloc)
1119	eloc,efil = os.path.split(zinfo[zindex].filename)
1120	outfile = os.path.join(zloc, efil)
1121	fpin = z.open(zinfo[zindex])
1122	fpout = file(outfile, "wb")
1123	shutil.copyfileobj(fpin, fpout)
1124	fpin.close()
1125	fpout.close()
1126	outlist.append(outfile)
1127	z.close()
1128	if multipleselect and len(outlist) >= 1:
1129	return outlist
1130	elif len(outlist) == 1:
1131	return outlist[0]
1132	else:
1133	return None
1134
1135	######################################################################
1136	# base classes for reading various types of data files
1137	# not used directly, only by subclassing
1138	######################################################################
1139	def BlockSelector(ChoiceList, ParentFrame=None,title='Select a block',
1140	size=None, header='Block Selector',useCancel=True):
1141	''' Provide a wx dialog to select a block if the file contains more
1142	than one set of data and one must be selected
1143	'''
1144	if useCancel:
1145	dlg = wx.SingleChoiceDialog(
1146	ParentFrame,title, header,ChoiceList)
1147	else:
1148	dlg = wx.SingleChoiceDialog(
1149	ParentFrame,title, header,ChoiceList,
1150	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER\|wx.OK\|wx.CENTRE)
1151	if size: dlg.SetSize(size)
1152	dlg.CenterOnParent()
1153	if dlg.ShowModal() == wx.ID_OK:
1154	sel = dlg.GetSelection()
1155	return sel
1156	else:
1157	return None
1158	dlg.Destroy()
1159
1160	def MultipleBlockSelector(ChoiceList, ParentFrame=None,
1161	title='Select a block',size=None, header='Block Selector'):
1162	'''Provide a wx dialog to select a block of data if the
1163	file contains more than one set of data and one must be
1164	selected.
1165
1166	:returns: a list of the selected blocks
1167	'''
1168	dlg = wx.MultiChoiceDialog(ParentFrame,title, header,ChoiceList+['Select all'],
1169	wx.CHOICEDLG_STYLE)
1170	dlg.CenterOnScreen()
1171	if size: dlg.SetSize(size)
1172	if dlg.ShowModal() == wx.ID_OK:
1173	sel = dlg.GetSelections()
1174	else:
1175	return []
1176	dlg.Destroy()
1177	selected = []
1178	if len(ChoiceList) in sel:
1179	return range(len(ChoiceList))
1180	else:
1181	return sel
1182	return selected
1183
1184	def MultipleChoicesSelector(choicelist, headinglist, ParentFrame=None, **kwargs):
1185	'''A modal dialog that offers a series of choices, each with a title and a wx.Choice
1186	widget. Typical input:
1187
1188	* choicelist=[ ('a','b','c'), ('test1','test2'),('no choice',)]
1189
1190	* headinglist = [ 'select a, b or c', 'select 1 of 2', 'No option here']
1191
1192	optional keyword parameters are: head (window title) and title
1193	returns a list of selected indicies for each choice (or None)
1194	'''
1195	result = None
1196	dlg = MultipleChoicesDialog(choicelist,headinglist,
1197	parent=ParentFrame, **kwargs)
1198	dlg.CenterOnParent()
1199	if dlg.ShowModal() == wx.ID_OK:
1200	result = dlg.chosen
1201	dlg.Destroy()
1202	return result
1203
1204	def PhaseSelector(self, ChoiceList, ParentFrame=None,
1205	title='Select a phase', size=None,header='Phase Selector'):
1206	''' Provide a wx dialog to select a phase if the file contains more
1207	than one phase
1208	'''
1209	return BlockSelector(ChoiceList,ParentFrame,title,
1210	size,header)
1211
1212	def ShowBusy():
1213	wx.BeginBusyCursor()
1214	# wx.Yield() # make it happen now!
1215
1216	def DoneBusy():
1217	wx.EndBusyCursor()
1218	wx.Yield() # make it happen now!
1219	######################################################################
1220	def striphist(var,insChar=''):
1221	'strip a histogram number from a var name'
1222	sv = var.split(':')
1223	if len(sv) <= 1: return var
1224	if sv[1]:
1225	sv[1] = insChar
1226	return ':'.join(sv)
1227	class ExportBaseclass(object):
1228	'''Defines a base class for the exporting of GSAS-II results.
1229
1230	This class is subclassed in the various exports/G2export_*.py files. Those files
1231	are imported in :meth:`GSASII.GSASII._init_Exports` which defines the
1232	appropriate menu items for each one and the .Exporter method is called
1233	directly from the menu item.
1234
1235	Routines may also define a .Writer method, which is used to write a single
1236	file without invoking any GUI objects.
1237	'''
1238	def __init__(self,G2frame,formatName,extension,longFormatName=None,):
1239	self.G2frame = G2frame
1240	self.formatName = formatName # short string naming file type
1241	self.extension = extension
1242	if longFormatName: # longer string naming file type
1243	self.longFormatName = longFormatName
1244	else:
1245	self.longFormatName = formatName
1246	self.OverallParms = {}
1247	self.Phases = {}
1248	self.Histograms = {}
1249	self.powderDict = {}
1250	self.xtalDict = {}
1251	self.parmDict = {}
1252	self.sigDict = {}
1253	# updated in InitExport:
1254	self.currentExportType = None # type of export that has been requested
1255	# updated in ExportSelect (when used):
1256	self.phasenam = None # a list of selected phases
1257	self.histnam = None # a list of selected histograms
1258	self.filename = None # name of file to be written (single export) or template (multiple files)
1259	self.dirname = '' # name of directory where file(s) will be written
1260	self.fullpath = '' # name of file being written -- full path
1261
1262	# items that should be defined in a subclass of this class
1263	self.exporttype = [] # defines the type(s) of exports that the class can handle.
1264	# The following types are defined: 'project', "phase", "powder", "single"
1265	self.multiple = False # set as True if the class can export multiple phases or histograms
1266	# self.multiple is ignored for "project" exports
1267
1268	def InitExport(self,event):
1269	'''Determines the type of menu that called the Exporter and
1270	misc initialization.
1271	'''
1272	self.filename = None # name of file to be written (single export)
1273	self.dirname = '' # name of file to be written (multiple export)
1274	if event:
1275	self.currentExportType = self.G2frame.ExportLookup.get(event.Id)
1276
1277	def MakePWDRfilename(self,hist):
1278	'''Make a filename root (no extension) from a PWDR histogram name
1279
1280	:param str hist: the histogram name in data tree (starts with "PWDR ")
1281	'''
1282	file0 = ''
1283	file1 = hist[5:]
1284	# replace repeated blanks
1285	while file1 != file0:
1286	file0 = file1
1287	file1 = file0.replace(' ',' ').strip()
1288	file0 = file1.replace('Azm= ','A')
1289	# if angle has unneeded decimal places on aziumuth, remove them
1290	if file0[-3:] == '.00': file0 = file0[:-3]
1291	file0 = file0.replace('.','_')
1292	file0 = file0.replace(' ','_')
1293	return file0
1294
1295	def ExportSelect(self,AskFile='ask'):
1296	'''Selects histograms or phases when needed. Sets a default file name when
1297	requested into self.filename; always sets a default directory in self.dirname.
1298
1299	:param bool AskFile: Determines how this routine processes getting a
1300	location to store the current export(s).
1301
1302	* if AskFile is 'ask' (default option), get the name of the file to be written;
1303	self.filename and self.dirname are always set. In the case where
1304	multiple files must be generated, the export routine should do this
1305	based on self.filename as a template.
1306	* if AskFile is 'dir', get the name of the directory to be used;
1307	self.filename is not used, but self.dirname is always set. The export routine
1308	will always generate the file name.
1309	* if AskFile is 'single', get only the name of the directory to be used when
1310	multiple items will be written (as multiple files) are used
1311	or a complete file name is requested when a single file
1312	name is selected. self.dirname is always set and self.filename used
1313	only when a single file is selected.
1314	* if AskFile is 'default', creates a name of the file to be used from
1315	the name of the project (.gpx) file. If the project has not been saved,
1316	then the name of file is requested.
1317	self.filename and self.dirname are always set. In the case where
1318	multiple file names must be generated, the export routine should do this
1319	based on self.filename.
1320	* if AskFile is 'default-dir', sets self.dirname from the project (.gpx)
1321	file. If the project has not been saved, then a directory is requested.
1322	self.filename is not used.
1323
1324	:returns: True in case of an error
1325	'''
1326
1327	numselected = 1
1328	if self.currentExportType == 'phase':
1329	if len(self.Phases) == 0:
1330	self.G2frame.ErrorDialog(
1331	'Empty project',
1332	'Project does not contain any phases.')
1333	return True
1334	elif len(self.Phases) == 1:
1335	self.phasenam = self.Phases.keys()
1336	elif self.multiple:
1337	choices = sorted(self.Phases.keys())
1338	phasenum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1339	if phasenum is None: return True
1340	self.phasenam = [choices[i] for i in phasenum]
1341	if not self.phasenam: return True
1342	numselected = len(self.phasenam)
1343	else:
1344	choices = sorted(self.Phases.keys())
1345	phasenum = G2G.ItemSelector(choices,self.G2frame)
1346	if phasenum is None: return True
1347	self.phasenam = [choices[phasenum]]
1348	numselected = len(self.phasenam)
1349	elif self.currentExportType == 'single':
1350	if len(self.xtalDict) == 0:
1351	self.G2frame.ErrorDialog(
1352	'Empty project',
1353	'Project does not contain any single crystal data.')
1354	return True
1355	elif len(self.xtalDict) == 1:
1356	self.histnam = self.xtalDict.values()
1357	elif self.multiple:
1358	choices = sorted(self.xtalDict.values())
1359	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1360	if not hnum: return True
1361	self.histnam = [choices[i] for i in hnum]
1362	numselected = len(self.histnam)
1363	else:
1364	choices = sorted(self.xtalDict.values())
1365	hnum = G2G.ItemSelector(choices,self.G2frame)
1366	if hnum is None: return True
1367	self.histnam = [choices[hnum]]
1368	numselected = len(self.histnam)
1369	elif self.currentExportType == 'powder':
1370	if len(self.powderDict) == 0:
1371	self.G2frame.ErrorDialog(
1372	'Empty project',
1373	'Project does not contain any powder data.')
1374	return True
1375	elif len(self.powderDict) == 1:
1376	self.histnam = self.powderDict.values()
1377	elif self.multiple:
1378	choices = sorted(self.powderDict.values())
1379	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1380	if not hnum: return True
1381	self.histnam = [choices[i] for i in hnum]
1382	numselected = len(self.histnam)
1383	else:
1384	choices = sorted(self.powderDict.values())
1385	hnum = G2G.ItemSelector(choices,self.G2frame)
1386	if hnum is None: return True
1387	self.histnam = [choices[hnum]]
1388	numselected = len(self.histnam)
1389	elif self.currentExportType == 'image':
1390	if len(self.Histograms) == 0:
1391	self.G2frame.ErrorDialog(
1392	'Empty project',
1393	'Project does not contain any images.')
1394	return True
1395	elif len(self.Histograms) == 1:
1396	self.histnam = self.Histograms.keys()
1397	else:
1398	choices = sorted(self.Histograms.keys())
1399	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=self.multiple)
1400	if self.multiple:
1401	if not hnum: return True
1402	self.histnam = [choices[i] for i in hnum]
1403	else:
1404	if hnum is None: return True
1405	self.histnam = [choices[hnum]]
1406	numselected = len(self.histnam)
1407	if self.currentExportType == 'map':
1408	# search for phases with maps
1409	mapPhases = []
1410	choices = []
1411	for phasenam in sorted(self.Phases):
1412	phasedict = self.Phases[phasenam] # pointer to current phase info
1413	if len(phasedict['General']['Map'].get('rho',[])):
1414	mapPhases.append(phasenam)
1415	if phasedict['General']['Map'].get('Flip'):
1416	choices.append('Charge flip map: '+str(phasenam))
1417	elif phasedict['General']['Map'].get('MapType'):
1418	choices.append(
1419	str(phasedict['General']['Map'].get('MapType'))
1420	+ ' map: ' + str(phasenam))
1421	else:
1422	choices.append('unknown map: '+str(phasenam))
1423	# select a map if needed
1424	if len(mapPhases) == 0:
1425	self.G2frame.ErrorDialog(
1426	'Empty project',
1427	'Project does not contain any maps.')
1428	return True
1429	elif len(mapPhases) == 1:
1430	self.phasenam = mapPhases
1431	else:
1432	phasenum = G2G.ItemSelector(choices,self.G2frame,multiple=self.multiple)
1433	if self.multiple:
1434	if not phasenum: return True
1435	self.phasenam = [mapPhases[i] for i in phasenum]
1436	else:
1437	if phasenum is None: return True
1438	self.phasenam = [mapPhases[phasenum]]
1439	numselected = len(self.phasenam)
1440
1441	# items selected, now set self.dirname and usually self.filename
1442	if AskFile == 'ask' or (AskFile == 'single' and numselected == 1) or (
1443	AskFile == 'default' and not self.G2frame.GSASprojectfile
1444	):
1445	filename = self.askSaveFile()
1446	if not filename: return True
1447	self.dirname,self.filename = os.path.split(filename)
1448	elif AskFile == 'dir' or AskFile == 'single' or (
1449	AskFile == 'default-dir' and not self.G2frame.GSASprojectfile
1450	):
1451	self.dirname = self.askSaveDirectory()
1452	if not self.dirname: return True
1453	elif AskFile == 'default-dir' or AskFile == 'default':
1454	self.dirname,self.filename = os.path.split(
1455	os.path.splitext(self.G2frame.GSASprojectfile)[0] + self.extension
1456	)
1457	else:
1458	raise Exception('This should not happen!')
1459
1460	def loadParmDict(self):
1461	'''Load the GSAS-II refinable parameters from the tree into a dict (self.parmDict). Update
1462	refined values to those from the last cycle and set the uncertainties for the
1463	refined parameters in another dict (self.sigDict).
1464
1465	Expands the parm & sig dicts to include values derived from constraints.
1466	'''
1467	self.parmDict = {}
1468	self.sigDict = {}
1469	rigidbodyDict = {}
1470	covDict = {}
1471	consDict = {}
1472	Histograms,Phases = self.G2frame.GetUsedHistogramsAndPhasesfromTree()
1473	if self.G2frame.PatternTree.IsEmpty(): return # nothing to do
1474	item, cookie = self.G2frame.PatternTree.GetFirstChild(self.G2frame.root)
1475	while item:
1476	name = self.G2frame.PatternTree.GetItemText(item)
1477	if name == 'Rigid bodies':
1478	rigidbodyDict = self.G2frame.PatternTree.GetItemPyData(item)
1479	elif name == 'Covariance':
1480	covDict = self.G2frame.PatternTree.GetItemPyData(item)
1481	elif name == 'Constraints':
1482	consDict = self.G2frame.PatternTree.GetItemPyData(item)
1483	item, cookie = self.G2frame.PatternTree.GetNextChild(self.G2frame.root, cookie)
1484	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
1485	self.parmDict.update(rbDict)
1486	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
1487	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
1488	Phases,RestraintDict=None,rbIds=rbIds,Print=False)
1489	self.parmDict.update(phaseDict)
1490	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(
1491	Phases,Histograms,Print=False,resetRefList=False)
1492	self.parmDict.update(hapDict)
1493	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
1494	self.parmDict.update(histDict)
1495	self.parmDict.update(zip(
1496	covDict.get('varyList',[]),
1497	covDict.get('variables',[])))
1498	self.sigDict = dict(zip(
1499	covDict.get('varyList',[]),
1500	covDict.get('sig',[])))
1501	# expand to include constraints: first compile a list of constraints
1502	constList = []
1503	for item in consDict:
1504	if item.startswith('_'): continue
1505	constList += consDict[item]
1506	# now process the constraints
1507	G2mv.InitVars()
1508	constDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
1509	varyList = covDict.get('varyListStart')
1510	if varyList is None and len(constDict) == 0:
1511	# no constraints can use varyList
1512	varyList = covDict.get('varyList')
1513	elif varyList is None:
1514	# old GPX file from before pre-constraint varyList is saved
1515	print ' * Old refinement: Please use Calculate/Refine to redo *'
1516	raise Exception(' * Export aborted *')
1517	else:
1518	varyList = list(varyList)
1519	try:
1520	groups,parmlist = G2mv.GroupConstraints(constDict)
1521	G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,self.parmDict)
1522	except:
1523	# this really should not happen
1524	print ' * ERROR - constraints are internally inconsistent *'
1525	errmsg, warnmsg = G2mv.CheckConstraints(varyList,constDict,fixedList)
1526	print 'Errors',errmsg
1527	if warnmsg: print 'Warnings',warnmsg
1528	raise Exception(' * CIF creation aborted *')
1529	# add the constrained values to the parameter dictionary
1530	G2mv.Dict2Map(self.parmDict,varyList)
1531	# and add their uncertainties into the esd dictionary (sigDict)
1532	if covDict.get('covMatrix') is not None:
1533	self.sigDict.update(G2mv.ComputeDepESD(covDict['covMatrix'],covDict['varyList'],self.parmDict))
1534
1535	def loadTree(self):
1536	'''Load the contents of the data tree into a set of dicts
1537	(self.OverallParms, self.Phases and self.Histogram as well as self.powderDict
1538	& self.xtalDict)
1539
1540	* The childrenless data tree items are overall parameters/controls for the
1541	entire project and are placed in self.OverallParms
1542	* Phase items are placed in self.Phases
1543	* Data items are placed in self.Histogram. The key for these data items
1544	begin with a keyword, such as PWDR, IMG, HKLF,... that identifies the data type.
1545	'''
1546	self.OverallParms = {}
1547	self.powderDict = {}
1548	self.xtalDict = {}
1549	self.Phases = {}
1550	self.Histograms = {}
1551	self.SeqRefdata = None
1552	self.SeqRefhist = None
1553	if self.G2frame.PatternTree.IsEmpty(): return # nothing to do
1554	histType = None
1555	if self.currentExportType == 'phase':
1556	# if exporting phases load them here
1557	sub = G2gd.GetPatternTreeItemId(self.G2frame,self.G2frame.root,'Phases')
1558	if not sub:
1559	print 'no phases found'
1560	return True
1561	item, cookie = self.G2frame.PatternTree.GetFirstChild(sub)
1562	while item:
1563	phaseName = self.G2frame.PatternTree.GetItemText(item)
1564	self.Phases[phaseName] = self.G2frame.PatternTree.GetItemPyData(item)
1565	item, cookie = self.G2frame.PatternTree.GetNextChild(sub, cookie)
1566	return
1567	elif self.currentExportType == 'single':
1568	histType = 'HKLF'
1569	elif self.currentExportType == 'powder':
1570	histType = 'PWDR'
1571	elif self.currentExportType == 'image':
1572	histType = 'IMG'
1573
1574	if histType: # Loading just one kind of tree entry
1575	item, cookie = self.G2frame.PatternTree.GetFirstChild(self.G2frame.root)
1576	while item:
1577	name = self.G2frame.PatternTree.GetItemText(item)
1578	if name.startswith(histType):
1579	if self.Histograms.get(name): # there is already an item with this name
1580	print('Histogram name '+str(name)+' is repeated. Renaming')
1581	if name[-1] == '9':
1582	name = name[:-1] + '10'
1583	elif name[-1] in '012345678':
1584	name = name[:-1] + str(int(name[-1])+1)
1585	else:
1586	name += '-1'
1587	self.Histograms[name] = {}
1588	# the main info goes into Data, but the 0th
1589	# element contains refinement results, carry
1590	# that over too now.
1591	self.Histograms[name]['Data'] = self.G2frame.PatternTree.GetItemPyData(item)[1]
1592	self.Histograms[name][0] = self.G2frame.PatternTree.GetItemPyData(item)[0]
1593	item2, cookie2 = self.G2frame.PatternTree.GetFirstChild(item)
1594	while item2:
1595	child = self.G2frame.PatternTree.GetItemText(item2)
1596	self.Histograms[name][child] = self.G2frame.PatternTree.GetItemPyData(item2)
1597	item2, cookie2 = self.G2frame.PatternTree.GetNextChild(item, cookie2)
1598	item, cookie = self.G2frame.PatternTree.GetNextChild(self.G2frame.root, cookie)
1599	# index powder and single crystal histograms by number
1600	for hist in self.Histograms:
1601	if hist.startswith("PWDR"):
1602	d = self.powderDict
1603	elif hist.startswith("HKLF"):
1604	d = self.xtalDict
1605	else:
1606	return
1607	i = self.Histograms[hist].get('hId')
1608	if i is None and not d.keys():
1609	i = 0
1610	elif i is None or i in d.keys():
1611	i = max(d.keys())+1
1612	d[i] = hist
1613	return
1614	# else standard load: using all interlinked phases and histograms
1615	self.Histograms,self.Phases = self.G2frame.GetUsedHistogramsAndPhasesfromTree()
1616	item, cookie = self.G2frame.PatternTree.GetFirstChild(self.G2frame.root)
1617	while item:
1618	name = self.G2frame.PatternTree.GetItemText(item)
1619	item2, cookie2 = self.G2frame.PatternTree.GetFirstChild(item)
1620	if not item2:
1621	self.OverallParms[name] = self.G2frame.PatternTree.GetItemPyData(item)
1622	item, cookie = self.G2frame.PatternTree.GetNextChild(self.G2frame.root, cookie)
1623	# index powder and single crystal histograms
1624	for hist in self.Histograms:
1625	i = self.Histograms[hist]['hId']
1626	if hist.startswith("PWDR"):
1627	self.powderDict[i] = hist
1628	elif hist.startswith("HKLF"):
1629	self.xtalDict[i] = hist
1630
1631	def dumpTree(self,mode='type'):
1632	'''Print out information on the data tree dicts loaded in loadTree.
1633	Used for testing only.
1634	'''
1635	if self.SeqRefdata and self.SeqRefhist:
1636	print('Note that dumpTree does not show sequential results')
1637	print '\nOverall'
1638	if mode == 'type':
1639	def Show(arg): return type(arg)
1640	else:
1641	def Show(arg): return arg
1642	for key in self.OverallParms:
1643	print ' ',key,Show(self.OverallParms[key])
1644	print 'Phases'
1645	for key1 in self.Phases:
1646	print ' ',key1,Show(self.Phases[key1])
1647	print 'Histogram'
1648	for key1 in self.Histograms:
1649	print ' ',key1,Show(self.Histograms[key1])
1650	for key2 in self.Histograms[key1]:
1651	print ' ',key2,Show(self.Histograms[key1][key2])
1652
1653	def defaultSaveFile(self):
1654	return os.path.abspath(
1655	os.path.splitext(self.G2frame.GSASprojectfile
1656	)[0]+self.extension)
1657
1658	def askSaveFile(self):
1659	'''Ask the user to supply a file name
1660
1661	:returns: a file name (str) or None if Cancel is pressed
1662	'''
1663
1664	pth = G2G.GetExportPath(self.G2frame)
1665	defnam = os.path.splitext(
1666	os.path.split(self.G2frame.GSASprojectfile)[1]
1667	)[0]+self.extension
1668	dlg = wx.FileDialog(
1669	self.G2frame, 'Input name for file to write', pth, defnam,
1670	self.longFormatName+' ('+self.extension+')\|'+self.extension,
1671	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT)
1672	dlg.CenterOnParent()
1673	try:
1674	if dlg.ShowModal() == wx.ID_OK:
1675	filename = dlg.GetPath()
1676	self.G2frame.LastExportDir = os.path.split(filename)[0]
1677	filename = os.path.splitext(filename)[0]+self.extension # make sure extension is correct
1678	else:
1679	filename = None
1680	finally:
1681	dlg.Destroy()
1682	return filename
1683
1684	def askSaveDirectory(self):
1685	'''Ask the user to supply a directory name. Path name is used as the
1686	starting point for the next export path search.
1687
1688	:returns: a directory name (str) or None if Cancel is pressed
1689	'''
1690	pth = G2G.GetExportPath(self.G2frame)
1691	dlg = wx.DirDialog(
1692	self.G2frame, 'Input directory where file(s) will be written', pth,
1693	wx.DD_DEFAULT_STYLE)
1694	dlg.CenterOnParent()
1695	try:
1696	if dlg.ShowModal() == wx.ID_OK:
1697	filename = dlg.GetPath()
1698	self.G2frame.LastExportDir = filename
1699	else:
1700	filename = None
1701	finally:
1702	dlg.Destroy()
1703	return filename
1704
1705	# Tools for file writing.
1706	def OpenFile(self,fil=None,mode='w'):
1707	'''Open the output file
1708
1709	:param str fil: The name of the file to open. If None (default)
1710	the name defaults to self.dirname + self.filename.
1711	If an extension is supplied, it is not overridded,
1712	but if not, the default extension is used.
1713	:returns: the file object opened by the routine which is also
1714	saved as self.fp
1715	'''
1716	if mode == 'd': # debug mode
1717	self.fullpath = '(stdout)'
1718	self.fp = sys.stdout
1719	return
1720	if not fil:
1721	if not os.path.splitext(self.filename)[1]:
1722	self.filename += self.extension
1723	fil = os.path.join(self.dirname,self.filename)
1724	self.fullpath = os.path.abspath(fil)
1725	self.fp = open(self.fullpath,mode)
1726	return self.fp
1727
1728	def Write(self,line):
1729	'''write a line of output, attaching a line-end character
1730
1731	:param str line: the text to be written.
1732	'''
1733	self.fp.write(line+'\n')
1734
1735	def CloseFile(self,fp=None):
1736	'''Close a file opened in OpenFile
1737
1738	:param file fp: the file object to be closed. If None (default)
1739	file object self.fp is closed.
1740	'''
1741	if self.fp == sys.stdout: return # debug mode
1742	if fp is None:
1743	fp = self.fp
1744	self.fp = None
1745	fp.close()
1746
1747	def SetSeqRef(self,data,hist):
1748	'''Set the exporter to retrieve results from a sequential refinement
1749	rather than the main tree
1750	'''
1751	self.SeqRefdata = data
1752	self.SeqRefhist = hist
1753	data_name = data[hist]
1754	for i,val in zip(data_name['varyList'],data_name['sig']):
1755	self.sigDict[i] = val
1756	self.sigDict[striphist(i)] = val
1757	for i in data_name['parmDict']:
1758	self.parmDict[striphist(i)] = data_name['parmDict'][i]
1759	self.parmDict[i] = data_name['parmDict'][i]
1760	# zero out the dA[xyz] terms, they would only bring confusion
1761	key = i.split(':')
1762	if len(key) < 3: continue
1763	if key[2].startswith('dA'):
1764	self.parmDict[i] = 0.0
1765	for i,(val,sig) in data_name.get('depParmDict',{}).iteritems():
1766	self.parmDict[i] = val
1767	self.sigDict[i] = sig
1768	#GSASIIpath.IPyBreak()
1769
1770	# Tools to pull information out of the data arrays
1771	def GetCell(self,phasenam):
1772	"""Gets the unit cell parameters and their s.u.'s for a selected phase
1773
1774	:param str phasenam: the name for the selected phase
1775	:returns: `cellList,cellSig` where each is a 7 element list corresponding
1776	to a, b, c, alpha, beta, gamma, volume where `cellList` has the
1777	cell values and `cellSig` has their uncertainties.
1778	"""
1779	if self.SeqRefdata and self.SeqRefhist:
1780	return self.GetSeqCell(phasenam,self.SeqRefdata[self.SeqRefhist])
1781	phasedict = self.Phases[phasenam] # pointer to current phase info
1782	try:
1783	pfx = str(phasedict['pId'])+'::'
1784	A,sigA = G2stIO.cellFill(pfx,phasedict['General']['SGData'],self.parmDict,self.sigDict)
1785	cellSig = G2stIO.getCellEsd(pfx,phasedict['General']['SGData'],A,
1786	self.OverallParms['Covariance']) # returns 7 vals, includes sigVol
1787	cellList = G2lat.A2cell(A) + (G2lat.calc_V(A),)
1788	return cellList,cellSig
1789	except KeyError:
1790	cell = phasedict['General']['Cell'][1:]
1791	return cell,7*[0]
1792
1793	def GetSeqCell(self,phasenam,data_name):
1794	"""Gets the unit cell parameters and their s.u.'s for a selected phase
1795	and histogram in a sequential fit
1796
1797	:param str phasenam: the name for the selected phase
1798	:param dict data_name: the sequential refinement parameters for the selected histogram
1799	:returns: `cellList,cellSig` where each is a 7 element list corresponding
1800	to a, b, c, alpha, beta, gamma, volume where `cellList` has the
1801	cell values and `cellSig` has their uncertainties.
1802	"""
1803	phasedict = self.Phases[phasenam]
1804	SGdata = phasedict['General']['SGData']
1805	pId = phasedict['pId']
1806	RecpCellTerms = G2lat.cell2A(phasedict['General']['Cell'][1:7])
1807	ESDlookup = {}
1808	Dlookup = {}
1809	varied = [striphist(i) for i in data_name['varyList']]
1810	for item,val in data_name['newCellDict'].iteritems():
1811	if item in varied:
1812	ESDlookup[val[0]] = item
1813	Dlookup[item] = val[0]
1814	A = RecpCellTerms[:]
1815	for i in range(6):
1816	var = str(pId)+'::A'+str(i)
1817	if var in ESDlookup:
1818	A[i] = data_name['newCellDict'][ESDlookup[var]][1] # override with refined value
1819	cellDict = dict(zip([str(pId)+'::A'+str(i) for i in range(6)],A))
1820	zeroDict = {i:0.0 for i in cellDict}
1821	A,zeros = G2stIO.cellFill(str(pId)+'::',SGdata,cellDict,zeroDict)
1822	covData = {
1823	'varyList': [Dlookup.get(striphist(v),v) for v in data_name['varyList']],
1824	'covMatrix': data_name['covMatrix']
1825	}
1826	return list(G2lat.A2cell(A)) + [G2lat.calc_V(A)], G2stIO.getCellEsd(str(pId)+'::',SGdata,A,covData)
1827
1828	def GetAtoms(self,phasenam):
1829	"""Gets the atoms associated with a phase. Can be used with standard
1830	or macromolecular phases
1831
1832	:param str phasenam: the name for the selected phase
1833	:returns: a list of items for eac atom where each item is a list containing:
1834	label, typ, mult, xyz, and td, where
1835
1836	* label and typ are the atom label and the scattering factor type (str)
1837	* mult is the site multiplicity (int)
1838	* xyz is contains a list with four pairs of numbers:
1839	x, y, z and fractional occupancy and
1840	their standard uncertainty (or a negative value)
1841	* td is contains a list with either one or six pairs of numbers:
1842	if one number it is U\ :sub:`iso` and with six numbers it is
1843	U\ :sub:`11`, U\ :sub:`22`, U\ :sub:`33`, U\ :sub:`12`, U\ :sub:`13` & U\ :sub:`23`
1844	paired with their standard uncertainty (or a negative value)
1845	"""
1846	phasedict = self.Phases[phasenam] # pointer to current phase info
1847	cx,ct,cs,cia = phasedict['General']['AtomPtrs']
1848	cfrac = cx+3
1849	fpfx = str(phasedict['pId'])+'::Afrac:'
1850	atomslist = []
1851	for i,at in enumerate(phasedict['Atoms']):
1852	if phasedict['General']['Type'] == 'macromolecular':
1853	label = '%s_%s_%s_%s'%(at[ct-1],at[ct-3],at[ct-4],at[ct-2])
1854	else:
1855	label = at[ct-1]
1856	fval = self.parmDict.get(fpfx+str(i),at[cfrac])
1857	fsig = self.sigDict.get(fpfx+str(i),-0.009)
1858	mult = at[cs+1]
1859	typ = at[ct]
1860	xyz = []
1861	for j,v in enumerate(('x','y','z')):
1862	val = at[cx+j]
1863	pfx = str(phasedict['pId']) + '::A' + v + ':' + str(i)
1864	val = self.parmDict.get(pfx, val)
1865	dpfx = str(phasedict['pId'])+'::dA'+v+':'+str(i)
1866	sig = self.sigDict.get(dpfx,-0.000009)
1867	xyz.append((val,sig))
1868	xyz.append((fval,fsig))
1869	td = []
1870	if at[cia] == 'I':
1871	pfx = str(phasedict['pId'])+'::AUiso:'+str(i)
1872	val = self.parmDict.get(pfx,at[cia+1])
1873	sig = self.sigDict.get(pfx,-0.0009)
1874	td.append((val,sig))
1875	else:
1876	for i,var in enumerate(('AU11','AU22','AU33','AU12','AU13','AU23')):
1877	pfx = str(phasedict['pId'])+'::'+var+':'+str(i)
1878	val = self.parmDict.get(pfx,at[cia+2+i])
1879	sig = self.sigDict.get(pfx,-0.0009)
1880	td.append((val,sig))
1881	atomslist.append((label,typ,mult,xyz,td))
1882	return atomslist
1883	######################################################################
1884	def ExportPowderList(G2frame):
1885	'''Returns a list of extensions supported by :func:`GSASIIIO:ExportPowder`
1886	This is used in :meth:`GSASIIimgGUI.AutoIntFrame` only.
1887
1888	:param wx.Frame G2frame: the GSAS-II main data tree window
1889	'''
1890	extList = []
1891	for obj in G2frame.exporterlist:
1892	if 'powder' in obj.exporttype:
1893	try:
1894	obj.Writer
1895	extList.append(obj.extension)
1896	except AttributeError:
1897	pass
1898	return extList
1899
1900	def ExportPowder(G2frame,TreeName,fileroot,extension):
1901	'''Writes a single powder histogram using the Export routines.
1902	This is used in :meth:`GSASIIimgGUI.AutoIntFrame` only.
1903
1904	:param wx.Frame G2frame: the GSAS-II main data tree window
1905	:param str TreeName: the name of the histogram (PWDR ...) in the data tree
1906	:param str fileroot: name for file to be written, extension ignored
1907	:param str extension: extension for file to be written (start with '.'). Must
1908	match a powder export routine that has a Writer object.
1909	'''
1910	filename = os.path.abspath(os.path.splitext(fileroot)[0]+extension)
1911	for obj in G2frame.exporterlist:
1912	if obj.extension == extension and 'powder' in obj.exporttype:
1913	obj.currentExportType = 'powder'
1914	obj.InitExport(None)
1915	obj.loadTree() # load all histograms in tree into dicts
1916	if TreeName not in obj.Histograms:
1917	raise Exception('Histogram not found: '+str(TreeName))
1918	try:
1919	obj.Writer
1920	except AttributeError:
1921	continue
1922	try:
1923	obj.Writer(TreeName,filename)
1924	return
1925	except Exception,err:
1926	print('Export Routine for '+extension+' failed.')
1927	print err
1928	else:
1929	print('No Export routine supports extension '+extension)
1930
1931	def ExportSequential(G2frame,data,obj,exporttype):
1932	'''
1933	Used to export from every phase/dataset in a sequential refinement using
1934	a .Writer method for either projects or phases. Prompts to select histograms
1935	and for phase exports, which phase(s).
1936
1937	:param wx.Frame G2frame: the GSAS-II main data tree window
1938	:param dict data: the sequential refinement data object
1939	:param str exporttype: indicates the type of export ('project' or 'phase')
1940	'''
1941	if len(data['histNames']) == 0:
1942	G2G.G2MessageBox(G2frame,'There are no sequential histograms','Warning')
1943	obj.InitExport(None)
1944	obj.loadTree()
1945	obj.loadParmDict()
1946	if len(data['histNames']) == 1:
1947	histlist = data['histNames']
1948	else:
1949	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select histograms to export from list',
1950	'Select histograms',data['histNames'])
1951	if dlg.ShowModal() == wx.ID_OK:
1952	histlist = [data['histNames'][l] for l in dlg.GetSelections()]
1953	dlg.Destroy()
1954	else:
1955	dlg.Destroy()
1956	return
1957	if exporttype == 'Phase':
1958	phaselist = obj.Phases.keys()
1959	if len(obj.Phases) == 0:
1960	G2G.G2MessageBox(G2frame,'There are no phases in sequential ref.','Warning')
1961	return
1962	elif len(obj.Phases) > 1:
1963	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select phases to export from list',
1964	'Select phases', phaselist)
1965	if dlg.ShowModal() == wx.ID_OK:
1966	phaselist = [phaselist[l] for l in dlg.GetSelections()]
1967	dlg.Destroy()
1968	else:
1969	dlg.Destroy()
1970	return
1971	filename = obj.askSaveFile()
1972	if not filename: return True
1973	obj.dirname,obj.filename = os.path.split(filename)
1974	print('Writing output to file '+str(obj.filename)+"...")
1975	mode = 'w'
1976	for p in phaselist:
1977	for h in histlist:
1978	obj.SetSeqRef(data,h)
1979	#GSASIIpath.IPyBreak()
1980	obj.Writer(h,phasenam=p,mode=mode)
1981	mode = 'a'
1982	print('...done')
1983	elif exporttype == 'Project':
1984	filename = obj.askSaveFile()
1985	if not filename: return True
1986	obj.dirname,obj.filename = os.path.split(filename)
1987	print('Writing output to file '+str(obj.filename)+"...")
1988	mode = 'w'
1989	for h in histlist:
1990	obj.SetSeqRef(data,h)
1991	obj.Writer(h,mode=mode)
1992	print('\t'+str(h)+' written')
1993	mode = 'a'
1994	print('...done')
1995
1996	def ReadDIFFaX(DIFFaXfile):
1997	print 'read ',DIFFaXfile
1998	Layer = {'Laue':'-1','Cell':[False,1.,1.,1.,90.,90.,90,1.],'Width':[[10.,10.],[False,False]],
1999	'Layers':[],'Stacking':[],'Transitions':[],'Toler':0.01,'AtInfo':{}}
2000	df = open(DIFFaXfile,'r')
2001	lines = df.readlines()
2002	df.close()
2003	struct = False
2004	Struct = []
2005	stack = False
2006	Stack = []
2007	trans = False
2008	Trans = []
2009	for diff in lines:
2010	diff = diff[:-1].lower()
2011	if '!' in diff:
2012	continue
2013	while '}' in diff: #strip comments
2014	iB = diff.index('{')
2015	iF = diff.index('}')+1
2016	if iB:
2017	diff = diff[:iB]
2018	else:
2019	diff = diff[iF:]
2020	if not diff:
2021	continue
2022	if diff.strip() == 'instrumental':
2023	continue
2024	if diff.strip() == 'structural':
2025	struct = True
2026	continue
2027	elif diff.strip() == 'stacking':
2028	struct = False
2029	stack = True
2030	continue
2031	elif diff.strip() == 'transitions':
2032	stack = False
2033	trans = True
2034	continue
2035	diff = diff.strip()
2036	if struct:
2037	if diff:
2038	Struct.append(diff)
2039	elif stack:
2040	if diff:
2041	Stack.append(diff)
2042	elif trans:
2043	if diff:
2044	Trans.append(diff)
2045
2046	#STRUCTURE records
2047	laueRec = Struct[1].split()
2048	Layer['Laue'] = laueRec[0]
2049	if Layer['Laue'] == 'unknown' and len(laueRec) > 1:
2050	Layer['Toler'] = float(laueRec[1]) #tolerance for 'unknown'?
2051	if Layer['Laue'] == '2/m(1)': Layer['Laue'] = '2/m(c)'
2052	if Layer['Laue'] == '2/m(2)': Layer['Laue'] = '2/m(ab)'
2053	cell = Struct[0].split()
2054	Layer['Cell'] = [False,float(cell[0]),float(cell[1]),float(cell[2]),90.,90.,float(cell[3]),1.0]
2055	nLayers = int(Struct[2])
2056	N = 3
2057	if 'layer' not in Struct[3]:
2058	N = 4
2059	if Struct[3] != 'infinite':
2060	width = Struct[3].split()
2061	Layer['Width'][0] = [float(width[0]),float(width[1])]
2062	for nL in range(nLayers):
2063	if '=' in Struct[N]:
2064	name = Struct[N].split('=')
2065	sameas = int(name[1])-1
2066	Layer['Layers'].append({'Name':name[0],'SameAs':Layer['Layers'][sameas]['Name'],'Symm':'None','Atoms':[]})
2067	N += 1
2068	continue
2069	Symm = 'None'
2070	if 'centro' in Struct[N+1]: Symm = '-1'
2071	Layer['Layers'].append({'Name':Struct[N],'SameAs':'','Symm':Symm,'Atoms':[]})
2072	N += 2
2073	while 'layer' not in Struct[N]:
2074	atom = Struct[N][4:].split()
2075	atomType = G2el.FixValence(Struct[N][:4].replace(' ','').strip().capitalize())
2076	if atomType not in Layer['AtInfo']:
2077	Layer['AtInfo'][atomType] = G2el.GetAtomInfo(atomType)
2078	atomName = '%s(%s)'%(atomType,atom[0])
2079	newVals = []
2080	for val in atom[1:6]:
2081	if '/' in val:
2082	newVals.append(eval(val+'.'))
2083	else:
2084	newVals.append(float(val))
2085	atomRec = [atomName,atomType,newVals[0],newVals[1],newVals[2],newVals[4],newVals[3]/78.9568]
2086	Layer['Layers'][-1]['Atoms'].append(atomRec)
2087	N += 1
2088	if N > len(Struct)-1:
2089	break
2090	#TRANSITIONS records
2091	transArray = []
2092	N = 0
2093	for i in range(nLayers):
2094	transArray.append([])
2095	for j in range(nLayers):
2096	vals = Trans[N].split()
2097	newVals = []
2098	for val in vals[:4]:
2099	if '/' in val:
2100	newVals.append(eval(val+'.'))
2101	else:
2102	newVals.append(float(val))
2103	transArray[-1].append(newVals+['',False])
2104	N += 1
2105	Layer['Transitions'] = transArray
2106	#STACKING records
2107	Layer['Stacking'] = [Stack[0],'']
2108	if Stack[0] == 'recursive':
2109	Layer['Stacking'][1] = Stack[1]
2110	elif Stack[0] == 'explicit':
2111	if Stack[1] == 'random':
2112	Layer['Stacking'][1] = Stack[1]
2113	else:
2114	Layer['Stacking'][1] = 'list'
2115	Layer['Stacking'].append('')
2116	for stack in Stack[2:]:
2117	Layer['Stacking'][2] += ' '+stack
2118	return Layer
2119
2120	if __name__ == '__main__':
2121	import GSASII
2122	application = GSASII.GSASIImain(0)
2123	G2frame = application.main
2124	#app = wx.PySimpleApp()
2125	#G2frame = wx.Frame(None) # create a frame
2126	#frm.Show(True)
2127	#filename = '/tmp/notzip.zip'
2128	#filename = '/tmp/all.zip'
2129	#filename = '/tmp/11bmb_7652.zip'
2130
2131	#selection=None, confirmoverwrite=True, parent=None
2132	#print ExtractFileFromZip(filename, selection='11bmb_7652.fxye',parent=frm)
2133	#print ExtractFileFromZip(filename,multipleselect=True)
2134	# #confirmread=False, confirmoverwrite=False)
2135
2136	# choicelist=[ ('a','b','c'),
2137	# ('test1','test2'),('no choice',)]
2138	# titles = [ 'a, b or c', 'tests', 'No option here']
2139	# dlg = MultipleChoicesDialog(
2140	# choicelist,titles,
2141	# parent=frm)
2142	# if dlg.ShowModal() == wx.ID_OK:
2143	# print 'Got OK'
2144	imagefile = '/tmp/NDC5_00237_3.ge3'
2145	Comments, Data, Npix, Image = GetImageData(G2frame,imagefile,imageOnly=False,ImageTag=None)
2146
2147	print("\n\nResults loaded to Comments, Data, Npix and Image\n\n")
2148
2149	GSASIIpath.IPyBreak_base()

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