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source: branch/2frame/GSASIIIO.py @ 2909

Last change on this file since 2909 was 2909, checked in by toby, 6 years ago
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1	# -- coding: utf-8 --
2	########### SVN repository information ###################
3	# $Date: 2017-07-05 18:30:37 +0000 (Wed, 05 Jul 2017) $
4	# $Author: toby $
5	# $Revision: 2909 $
6	# $URL: branch/2frame/GSASIIIO.py $
7	# $Id: GSASIIIO.py 2909 2017-07-05 18:30:37Z toby $
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	This module needs some work to separate wx from non-wx routines
21	'''
22	"""GSASIIIO: functions for IO of data
23	Copyright: 2008, Robert B. Von Dreele (Argonne National Laboratory)
24	"""
25	import wx
26	import math
27	import numpy as np
28	import copy
29	import cPickle
30	import sys
31	import re
32	import random as ran
33	import GSASIIpath
34	GSASIIpath.SetVersionNumber("$Revision: 2909 $")
35	import GSASIIdataGUI as G2gd
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 GSASIIctrlGUI 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.GPXtree.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.GPXtree.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.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(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.GPXtree.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.GPXtree.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.GetGPXtreeDataNames(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.GPXtree.AppendItem(parent=G2frame.root,text=TreeName)
295	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.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'] = GSASIIpath.GetConfigValue('Contour_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.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Image Controls'),Data)
343	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(0,Imax),[0,Imax]]}
344	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Masks'),Masks)
345	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Stress/Strain'),
346	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'Sample load':0.0})
347	G2frame.GPXtree.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.GPXtree.GetCount():
499	print 'no images!'
500	return
501	choices = G2gd.GetGPXtreeDataNames(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.GetGPXtreeItemId(G2frame, G2frame.root, name)
514	Npix,imagefile,imagetag = G2frame.GPXtree.GetImageLoc(Id)
515	imroot = os.path.splitext(imagefile)[0]
516	if imagetag:
517	imroot += '_' + str(imagetag)
518	Data = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(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.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(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	G2frame.SetTitle("GSAS-II data tree: "+
557	os.path.split(G2frame.GSASprojectfile)[1],1)
558	wx.BeginBusyCursor()
559	try:
560	while True:
561	try:
562	data = cPickle.load(file)
563	except EOFError:
564	break
565	datum = data[0]
566
567	Id = G2frame.GPXtree.AppendItem(parent=G2frame.root,text=datum[0])
568	if datum[0].startswith('PWDR'):
569	if 'ranId' not in datum[1][0]: # patch: add random Id if not present
570	datum[1][0]['ranId'] = ran.randint(0,sys.maxint)
571	G2frame.GPXtree.SetItemPyData(Id,datum[1][:3]) #temp. trim off junk (patch?)
572	elif datum[0].startswith('HKLF'):
573	if 'ranId' not in datum[1][0]: # patch: add random Id if not present
574	datum[1][0]['ranId'] = ran.randint(0,sys.maxint)
575	G2frame.GPXtree.SetItemPyData(Id,datum[1])
576	else:
577	G2frame.GPXtree.SetItemPyData(Id,datum[1])
578	if datum[0] == 'Controls' and 'LastSavedUsing' in datum[1]:
579	LastSavedUsing = datum[1]['LastSavedUsing']
580	if datum[0] == 'Controls' and 'PythonVersions' in datum[1] and GSASIIpath.GetConfigValue('debug') and showProvenance:
581	print('Packages used to create .GPX file:')
582	if 'dict' in str(type(datum[1]['PythonVersions'])): #patch
583	for p in sorted(datum[1]['PythonVersions'],key=lambda s: s.lower()):
584	print(" {:<14s}: {:s}".format(p[0],p[1]))
585	else:
586	for p in datum[1]['PythonVersions']:
587	print(" {:<12s} {:s}".format(p[0]+':',p[1]))
588	oldPDF = False
589	for datus in data[1:]:
590	#patch - 1/23/17 PDF cleanup
591	if datus[0][:4] in ['I(Q)','S(Q)','F(Q)','G(R)']:
592	oldPDF = True
593	data[1][1][datus[0][:4]] = copy.deepcopy(datus[1][:2])
594	continue
595	#end PDF cleanup
596	sub = G2frame.GPXtree.AppendItem(Id,datus[0])
597	#patch
598	if datus[0] == 'Instrument Parameters' and len(datus[1]) == 1:
599	if datum[0].startswith('PWDR'):
600	datus[1] = [dict(zip(datus[1][3],zip(datus[1][0],datus[1][1],datus[1][2]))),{}]
601	else:
602	datus[1] = [dict(zip(datus[1][2],zip(datus[1][0],datus[1][1]))),{}]
603	for item in datus[1][0]: #zip makes tuples - now make lists!
604	datus[1][0][item] = list(datus[1][0][item])
605	#end patch
606	G2frame.GPXtree.SetItemPyData(sub,datus[1])
607	if 'PDF ' in datum[0][:4] and oldPDF:
608	sub = G2frame.GPXtree.AppendItem(Id,'PDF Peaks')
609	G2frame.GPXtree.SetItemPyData(sub,{'Limits':[1.,5.],'Background':[2,[0.,-0.2*np.pi],False],'Peaks':[]})
610	if datum[0].startswith('IMG'): #retrieve image default flag & data if set
611	Data = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id,'Image Controls'))
612	if Data['setDefault']:
613	G2frame.imageDefault = Data
614	file.close()
615	if LastSavedUsing:
616	print('GPX load successful. Last saved with GSAS-II revision '+LastSavedUsing)
617	else:
618	print('project load successful')
619	G2frame.NewPlot = True
620	except:
621	msg = wx.MessageDialog(G2frame,message="Error reading file "+
622	str(G2frame.GSASprojectfile)+". This is not a GSAS-II .gpx file",
623	caption="Load Error",style=wx.ICON_ERROR \| wx.OK \| wx.STAY_ON_TOP)
624	msg.ShowModal()
625	finally:
626	wx.EndBusyCursor()
627	G2frame.Status.SetStatusText('Mouse RB click item to refresh/raise; RB drag/drop to reorder')
628
629	def ProjFileSave(G2frame):
630	'Save a GSAS-II project file'
631	if not G2frame.GPXtree.IsEmpty():
632	file = open(G2frame.GSASprojectfile,'wb')
633	print 'save to file: ',G2frame.GSASprojectfile
634	# stick the file name into the tree and version info into tree so they are saved.
635	# (Controls should always be created at this point)
636	try:
637	Controls = G2frame.GPXtree.GetItemPyData(
638	G2gd.GetGPXtreeItemId(G2frame,G2frame.root, 'Controls'))
639	Controls['LastSavedAs'] = os.path.abspath(G2frame.GSASprojectfile)
640	Controls['LastSavedUsing'] = str(GSASIIpath.GetVersionNumber())
641	Controls['PythonVersions'] = G2frame.PackageVersions
642	except:
643	pass
644	wx.BeginBusyCursor()
645	try:
646	item, cookie = G2frame.GPXtree.GetFirstChild(G2frame.root)
647	while item:
648	data = []
649	name = G2frame.GPXtree.GetItemText(item)
650	data.append([name,G2frame.GPXtree.GetItemPyData(item)])
651	item2, cookie2 = G2frame.GPXtree.GetFirstChild(item)
652	while item2:
653	name = G2frame.GPXtree.GetItemText(item2)
654	data.append([name,G2frame.GPXtree.GetItemPyData(item2)])
655	item2, cookie2 = G2frame.GPXtree.GetNextChild(item, cookie2)
656	item, cookie = G2frame.GPXtree.GetNextChild(G2frame.root, cookie)
657	cPickle.dump(data,file,1)
658	file.close()
659	pth = os.path.split(os.path.abspath(G2frame.GSASprojectfile))[0]
660	if GSASIIpath.GetConfigValue('Save_paths'): G2G.SaveGPXdirectory(pth)
661	G2frame.LastGPXdir = pth
662	finally:
663	wx.EndBusyCursor()
664	print('project save successful')
665
666	def SaveIntegration(G2frame,PickId,data,Overwrite=False):
667	'Save image integration results as powder pattern(s)'
668	azms = G2frame.Integrate[1]
669	X = G2frame.Integrate[2][:-1]
670	N = len(X)
671	Id = G2frame.GPXtree.GetItemParent(PickId)
672	name = G2frame.GPXtree.GetItemText(Id)
673	name = name.replace('IMG ',data['type']+' ')
674	Comments = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id, 'Comments'))
675	if 'PWDR' in name:
676	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
677	codes = [0 for i in range(11)]
678	elif 'SASD' in name:
679	names = ['Type','Lam','Zero','Azimuth']
680	codes = [0 for i in range(4)]
681	X = 4.np.pinpsind(X/2.)/data['wavelength'] #convert to q
682	Xminmax = [X[0],X[-1]]
683	Azms = []
684	dazm = 0.
685	if data['fullIntegrate'] and data['outAzimuths'] == 1:
686	Azms = [45.0,] #a poor man's average?
687	else:
688	for i,azm in enumerate(azms[:-1]):
689	if azm > 360. and azms[i+1] > 360.:
690	Azms.append(G2img.meanAzm(azm%360.,azms[i+1]%360.))
691	else:
692	Azms.append(G2img.meanAzm(azm,azms[i+1]))
693	dazm = np.min(np.abs(np.diff(azms)))/2.
694	G2frame.IntgOutList = []
695	for i,azm in enumerate(azms[:-1]):
696	Aname = name+" Azm= %.2f"%((azm+dazm)%360.)
697	item, cookie = G2frame.GPXtree.GetFirstChild(G2frame.root)
698	# if Overwrite delete any duplicate
699	if Overwrite and G2gd.GetGPXtreeItemId(G2frame,G2frame.root,Aname):
700	print('Replacing '+Aname)
701	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,Aname)
702	G2frame.GPXtree.Delete(item)
703	else:
704	nOcc = 0
705	while item:
706	Name = G2frame.GPXtree.GetItemText(item)
707	if Aname in Name:
708	nOcc += 1
709	item, cookie = G2frame.GPXtree.GetNextChild(G2frame.root, cookie)
710	if nOcc:
711	Aname += '(%d)'%(nOcc)
712	Sample = G2obj.SetDefaultSample() #set as Debye-Scherrer
713	Sample['Gonio. radius'] = data['distance']
714	Sample['Omega'] = data['GonioAngles'][0]
715	Sample['Chi'] = data['GonioAngles'][1]
716	Sample['Phi'] = data['GonioAngles'][2]
717	Sample['Azimuth'] = (azm+dazm)%360. #put here as bin center
718	polariz = 0.99 #set default polarization for synchrotron radiation!
719	for item in Comments:
720	if 'polariz' in item:
721	try:
722	polariz = float(item.split('=')[1])
723	except:
724	polariz = 0.99
725	if 'PWDR' in Aname:
726	parms = ['PXC',data['wavelength'],0.0,polariz,1.0,-0.10,0.4,0.30,1.0,0.0001,Azms[i]]
727	elif 'SASD' in Aname:
728	Sample['Trans'] = data['SampleAbs'][0]
729	parms = ['LXC',data['wavelength'],0.0,Azms[i]]
730	Y = G2frame.Integrate[0][i]
731	Ymin = np.min(Y)
732	Ymax = np.max(Y)
733	W = np.where(Y>0.,1./Y,1.e-6) #probably not true
734	Id = G2frame.GPXtree.AppendItem(parent=G2frame.root,text=Aname)
735	G2frame.IntgOutList.append(Id)
736	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Comments'),Comments)
737	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
738	if 'PWDR' in Aname:
739	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
740	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
741	inst = [dict(zip(names,zip(parms,parms,codes))),{}]
742	for item in inst[0]:
743	inst[0][item] = list(inst[0][item])
744	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Instrument Parameters'),inst)
745	if 'PWDR' in Aname:
746	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Sample Parameters'),Sample)
747	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Peak List'),{'sigDict':{},'peaks':[]})
748	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Index Peak List'),[[],[]])
749	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Unit Cells List'),[])
750	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Reflection Lists'),{})
751	elif 'SASD' in Aname:
752	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
753	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Sample Parameters'),Sample)
754	G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
755	valuesdict = {
756	'wtFactor':1.0,
757	'Dummy':False,
758	'ranId':ran.randint(0,sys.maxint),
759	'Offset':[0.0,0.0],'delOffset':0.02Ymax,'refOffset':-0.1Ymax,'refDelt':0.1*Ymax,
760	'qPlot':False,'dPlot':False,'sqrtPlot':False,'Yminmax':[Ymin,Ymax]
761	}
762	G2frame.GPXtree.SetItemPyData(
763	Id,[valuesdict,
764	[np.array(X),np.array(Y),np.array(W),np.zeros(N),np.zeros(N),np.zeros(N)]])
765	return Id #last powder pattern generated
766
767	def XYsave(G2frame,XY,labelX='X',labelY='Y',names=None):
768	'Save XY table data'
769	pth = G2G.GetExportPath(G2frame)
770	dlg = wx.FileDialog(
771	G2frame, 'Enter csv filename for XY table', pth, '',
772	'XY table file (.csv)\|.csv',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT)
773	try:
774	if dlg.ShowModal() == wx.ID_OK:
775	filename = dlg.GetPath()
776	filename = os.path.splitext(filename)[0]+'.csv'
777	File = open(filename,'w')
778	else:
779	filename = None
780	finally:
781	dlg.Destroy()
782	if not filename:
783	return
784	for i in range(len(XY)):
785	if names != None:
786	header = '%s,%s(%s)\n'%(labelX,labelY,names[i])
787	else:
788	header = '%s,%s(%d)\n'%(labelX,labelY,i)
789	File.write(header)
790	for x,y in XY[i].T:
791	File.write('%.3f,%.3f\n'%(x,y))
792	File.close()
793	print ' XY data saved to: ',filename
794
795	def PDFSave(G2frame,exports,PDFsaves):
796	'Save a PDF I(Q), S(Q), F(Q) and G(r) in column formats'
797	import scipy.interpolate as scintp
798	for export in exports:
799	PickId = G2gd.GetGPXtreeItemId(G2frame, G2frame.root, export)
800	PDFControls = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame, PickId,'PDF Controls'))
801	if PDFsaves[0]: #I(Q)
802	iqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.iq')
803	iqdata = PDFControls['I(Q)'][0]
804	iqfxn = scintp.interp1d(iqdata[0],iqdata[1],kind='linear')
805	iqfile = open(iqfilename,'w')
806	iqfile.write('#T I(Q) %s\n'%(export))
807	iqfile.write('#L Q I(Q)\n')
808	qnew = np.arange(iqdata[0][0],iqdata[0][-1],0.005)
809	iqnew = zip(qnew,iqfxn(qnew))
810	for q,iq in iqnew:
811	iqfile.write("%15.6g %15.6g\n" % (q,iq))
812	iqfile.close()
813	print ' I(Q) saved to: ',iqfilename
814
815	if PDFsaves[1]: #S(Q)
816	sqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.sq')
817	sqdata = PDFControls['S(Q)'][1]
818	sqfxn = scintp.interp1d(sqdata[0],sqdata[1],kind='linear')
819	sqfile = open(sqfilename,'w')
820	sqfile.write('#T S(Q) %s\n'%(export))
821	sqfile.write('#L Q S(Q)\n')
822	qnew = np.arange(sqdata[0][0],sqdata[0][-1],0.005)
823	sqnew = zip(qnew,sqfxn(qnew))
824	for q,sq in sqnew:
825	sqfile.write("%15.6g %15.6g\n" % (q,sq))
826	sqfile.close()
827	print ' S(Q) saved to: ',sqfilename
828
829	if PDFsaves[2]: #F(Q)
830	fqfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.fq')
831	fqdata = PDFControls['F(Q)'][1]
832	fqfxn = scintp.interp1d(fqdata[0],fqdata[1],kind='linear')
833	fqfile = open(sqfilename,'w')
834	fqfile.write('#T F(Q) %s\n'%(export))
835	fqfile.write('#L Q F(Q)\n')
836	qnew = np.arange(sqdata[0][0],sqdata[0][-1],0.005)
837	fqnew = zip(qnew,fqfxn(qnew))
838	for q,fq in fqnew:
839	fqfile.write("%15.6g %15.6g\n" % (q,fq))
840	fqfile.close()
841	print ' F(Q) saved to: ',fqfilename
842
843	if PDFsaves[3]: #G(R)
844	grfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.gr')
845	grdata = PDFControls['G(R)'][1]
846	grfxn = scintp.interp1d(grdata[0],grdata[1],kind='linear')
847	grfile = open(grfilename,'w')
848	grfile.write('#T G(R) %s\n'%(export))
849	grfile.write('#L R G(R)\n')
850	rnew = np.arange(grdata[0][0],grdata[0][-1],0.010)
851	grnew = zip(rnew,grfxn(rnew))
852	for r,gr in grnew:
853	grfile.write("%15.6g %15.6g\n" % (r,gr))
854	grfile.close()
855	print ' G(R) saved to: ',grfilename
856
857	if PDFsaves[4]: #pdfGUI file for G(R)
858	pId = G2gd.GetGPXtreeItemId(G2frame, G2frame.root, 'PWDR'+export[4:])
859	Inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame, pId,'Instrument Parameters'))[0]
860	Limits = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame, pId,'Limits'))
861	grfilename = ospath.join(G2frame.dirname,export.replace(' ','_')[5:]+'.gr')
862	grdata = PDFControls['G(R)'][1]
863	qdata = PDFControls['I(Q)'][1][0]
864	grfxn = scintp.interp1d(grdata[0],grdata[1],kind='linear')
865	grfile = open(grfilename,'w')
866	rnew = np.arange(grdata[0][0],grdata[0][-1],0.010)
867	grnew = zip(rnew,grfxn(rnew))
868
869	grfile.write('[DEFAULT]\n')
870	grfile.write('\n')
871	grfile.write('version = GSAS-II-v'+str(GSASIIpath.GetVersionNumber())+'\n')
872	grfile.write('\n')
873	grfile.write('# input and output specifications\n')
874	grfile.write('dataformat = Qnm\n')
875	grfile.write('inputfile = %s\n'%(PDFControls['Sample']['Name']))
876	grfile.write('backgroundfile = %s\n'%(PDFControls['Sample Bkg.']['Name']))
877	grfile.write('outputtype = gr\n')
878	grfile.write('\n')
879	grfile.write('# PDF calculation setup\n')
880	if 'x' in Inst['Type']:
881	grfile.write('mode = %s\n'%('xray'))
882	elif 'N' in Inst['Type']:
883	grfile.write('mode = %s\n'%('neutron'))
884	wave = G2mth.getMeanWave(Inst)
885	grfile.write('wavelength = %.5f\n'%(wave))
886	formula = ''
887	for el in PDFControls['ElList']:
888	formula += el
889	num = PDFControls['ElList'][el]['FormulaNo']
890	if num == round(num):
891	formula += '%d'%(int(num))
892	else:
893	formula += '%.2f'%(num)
894	grfile.write('composition = %s\n'%(formula))
895	grfile.write('bgscale = %.3f\n'%(-PDFControls['Sample Bkg.']['Mult']))
896	highQ = 2.*np.pi/G2lat.Pos2dsp(Inst,Limits[1][1])
897	grfile.write('qmaxinst = %.2f\n'%(highQ))
898	grfile.write('qmin = %.5f\n'%(qdata[0]))
899	grfile.write('qmax = %.4f\n'%(qdata[-1]))
900	grfile.write('rmin = %.2f\n'%(PDFControls['Rmin']))
901	grfile.write('rmax = %.2f\n'%(PDFControls['Rmax']))
902	grfile.write('rstep = 0.01\n')
903
904
905	grfile.write('\n')
906	grfile.write('# End of config '+63*'-')
907	grfile.write('\n')
908	grfile.write('#### start data\n')
909	grfile.write('#S 1\n')
910	grfile.write('#L r($\AA$) G($\AA^{-2}$)\n')
911	for r,gr in grnew:
912	grfile.write("%15.2F %15.6F\n" % (r,gr))
913	grfile.close()
914	print ' G(R) saved to: ',grfilename
915
916	def PeakListSave(G2frame,file,peaks):
917	'Save powder peaks to a data file'
918	print 'save peak list to file: ',G2frame.peaklistfile
919	if not peaks:
920	dlg = wx.MessageDialog(G2frame, 'No peaks!', 'Nothing to save!', wx.OK)
921	try:
922	dlg.ShowModal()
923	finally:
924	dlg.Destroy()
925	return
926	for peak in peaks:
927	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
928	(peak[0],peak[2],peak[4],peak[6]))
929	print 'peak list saved'
930
931	def IndexPeakListSave(G2frame,peaks):
932	'Save powder peaks from the indexing list'
933	file = open(G2frame.peaklistfile,'wa')
934	print 'save index peak list to file: ',G2frame.peaklistfile
935	wx.BeginBusyCursor()
936	try:
937	if not peaks:
938	dlg = wx.MessageDialog(G2frame, 'No peaks!', 'Nothing to save!', wx.OK)
939	try:
940	dlg.ShowModal()
941	finally:
942	dlg.Destroy()
943	return
944	for peak in peaks:
945	file.write("%12.6f\n" % (peak[7]))
946	file.close()
947	finally:
948	wx.EndBusyCursor()
949	print 'index peak list saved'
950
951	class MultipleChoicesDialog(wx.Dialog):
952	'''A dialog that offers a series of choices, each with a
953	title and a wx.Choice widget. Intended to be used Modally.
954	typical input:
955
956	* choicelist=[ ('a','b','c'), ('test1','test2'),('no choice',)]
957	* headinglist = [ 'select a, b or c', 'select 1 of 2', 'No option here']
958
959	selections are placed in self.chosen when OK is pressed
960
961	Also see GSASIIctrlGUI
962	'''
963	def __init__(self,choicelist,headinglist,
964	head='Select options',
965	title='Please select from options below',
966	parent=None):
967	self.chosen = []
968	wx.Dialog.__init__(
969	self,parent,wx.ID_ANY,head,
970	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
971	panel = wx.Panel(self)
972	mainSizer = wx.BoxSizer(wx.VERTICAL)
973	mainSizer.Add((10,10),1)
974	topLabl = wx.StaticText(panel,wx.ID_ANY,title)
975	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.CENTER,10)
976	self.ChItems = []
977	for choice,lbl in zip(choicelist,headinglist):
978	mainSizer.Add((10,10),1)
979	self.chosen.append(0)
980	topLabl = wx.StaticText(panel,wx.ID_ANY,' '+lbl)
981	mainSizer.Add(topLabl,0,wx.ALIGN_LEFT,10)
982	self.ChItems.append(wx.Choice(self, wx.ID_ANY, (100, 50), choices = choice))
983	mainSizer.Add(self.ChItems[-1],0,wx.ALIGN_CENTER,10)
984
985	OkBtn = wx.Button(panel,-1,"Ok")
986	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
987	cancelBtn = wx.Button(panel,-1,"Cancel")
988	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
989	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
990	btnSizer.Add((20,20),1)
991	btnSizer.Add(OkBtn)
992	btnSizer.Add((20,20),1)
993	btnSizer.Add(cancelBtn)
994	btnSizer.Add((20,20),1)
995	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
996	panel.SetSizer(mainSizer)
997	panel.Fit()
998	self.Fit()
999
1000	def OnOk(self,event):
1001	parent = self.GetParent()
1002	if parent is not None: parent.Raise()
1003	# save the results from the choice widgets
1004	self.chosen = []
1005	for w in self.ChItems:
1006	self.chosen.append(w.GetSelection())
1007	self.EndModal(wx.ID_OK)
1008
1009	def OnCancel(self,event):
1010	parent = self.GetParent()
1011	if parent is not None: parent.Raise()
1012	self.chosen = []
1013	self.EndModal(wx.ID_CANCEL)
1014
1015	def ExtractFileFromZip(filename, selection=None, confirmread=True,
1016	confirmoverwrite=True, parent=None,
1017	multipleselect=False):
1018	'''If the filename is a zip file, extract a file from that
1019	archive.
1020
1021	:param list Selection: used to predefine the name of the file
1022	to be extracted. Filename case and zip directory name are
1023	ignored in selection; the first matching file is used.
1024
1025	:param bool confirmread: if True asks the user to confirm before expanding
1026	the only file in a zip
1027
1028	:param bool confirmoverwrite: if True asks the user to confirm
1029	before overwriting if the extracted file already exists
1030
1031	:param bool multipleselect: if True allows more than one zip
1032	file to be extracted, a list of file(s) is returned.
1033	If only one file is present, do not ask which one, otherwise
1034	offer a list of choices (unless selection is used).
1035
1036	:returns: the name of the file that has been created or a
1037	list of files (see multipleselect)
1038
1039	If the file is not a zipfile, return the name of the input file.
1040	If the zipfile is empty or no file has been selected, return None
1041	'''
1042	import zipfile # do this now, since we can save startup time by doing this only on need
1043	import shutil
1044	zloc = os.path.split(filename)[0]
1045	if not zipfile.is_zipfile(filename):
1046	#print("not zip")
1047	return filename
1048
1049	z = zipfile.ZipFile(filename,'r')
1050	zinfo = z.infolist()
1051
1052	if len(zinfo) == 0:
1053	#print('Zip has no files!')
1054	zlist = [-1]
1055	if selection:
1056	choices = [os.path.split(i.filename)[1].lower() for i in zinfo]
1057	if selection.lower() in choices:
1058	zlist = [choices.index(selection.lower())]
1059	else:
1060	print('debug: file '+str(selection)+' was not found in '+str(filename))
1061	zlist = [-1]
1062	elif len(zinfo) == 1 and confirmread:
1063	result = wx.ID_NO
1064	dlg = wx.MessageDialog(
1065	parent,
1066	'Is file '+str(zinfo[0].filename)+
1067	' what you want to extract from '+
1068	str(os.path.split(filename)[1])+'?',
1069	'Confirm file',
1070	wx.YES_NO \| wx.ICON_QUESTION)
1071	try:
1072	result = dlg.ShowModal()
1073	finally:
1074	dlg.Destroy()
1075	if result == wx.ID_NO:
1076	zlist = [-1]
1077	else:
1078	zlist = [0]
1079	elif len(zinfo) == 1:
1080	zlist = [0]
1081	elif multipleselect:
1082	# select one or more from a from list
1083	choices = [i.filename for i in zinfo]
1084	dlg = G2G.G2MultiChoiceDialog(parent,'Select file(s) to extract from zip file '+str(filename),
1085	'Choose file(s)',choices)
1086	if dlg.ShowModal() == wx.ID_OK:
1087	zlist = dlg.GetSelections()
1088	else:
1089	zlist = []
1090	dlg.Destroy()
1091	else:
1092	# select one from a from list
1093	choices = [i.filename for i in zinfo]
1094	dlg = wx.SingleChoiceDialog(parent,
1095	'Select file to extract from zip file'+str(filename),'Choose file',
1096	choices,)
1097	if dlg.ShowModal() == wx.ID_OK:
1098	zlist = [dlg.GetSelection()]
1099	else:
1100	zlist = [-1]
1101	dlg.Destroy()
1102
1103	outlist = []
1104	for zindex in zlist:
1105	if zindex >= 0:
1106	efil = os.path.join(zloc, os.path.split(zinfo[zindex].filename)[1])
1107	if os.path.exists(efil) and confirmoverwrite:
1108	result = wx.ID_NO
1109	dlg = wx.MessageDialog(parent,
1110	'File '+str(efil)+' already exists. OK to overwrite it?',
1111	'Confirm overwrite',wx.YES_NO \| wx.ICON_QUESTION)
1112	try:
1113	result = dlg.ShowModal()
1114	finally:
1115	dlg.Destroy()
1116	if result == wx.ID_NO:
1117	zindex = -1
1118	if zindex >= 0:
1119	# extract the file to the current directory, regardless of it's original path
1120	#z.extract(zinfo[zindex],zloc)
1121	eloc,efil = os.path.split(zinfo[zindex].filename)
1122	outfile = os.path.join(zloc, efil)
1123	fpin = z.open(zinfo[zindex])
1124	fpout = file(outfile, "wb")
1125	shutil.copyfileobj(fpin, fpout)
1126	fpin.close()
1127	fpout.close()
1128	outlist.append(outfile)
1129	z.close()
1130	if multipleselect and len(outlist) >= 1:
1131	return outlist
1132	elif len(outlist) == 1:
1133	return outlist[0]
1134	else:
1135	return None
1136
1137	######################################################################
1138	# base classes for reading various types of data files
1139	# not used directly, only by subclassing
1140	######################################################################
1141	def BlockSelector(ChoiceList, ParentFrame=None,title='Select a block',
1142	size=None, header='Block Selector',useCancel=True):
1143	''' Provide a wx dialog to select a block if the file contains more
1144	than one set of data and one must be selected
1145	'''
1146	if useCancel:
1147	dlg = wx.SingleChoiceDialog(
1148	ParentFrame,title, header,ChoiceList)
1149	else:
1150	dlg = wx.SingleChoiceDialog(
1151	ParentFrame,title, header,ChoiceList,
1152	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER\|wx.OK\|wx.CENTRE)
1153	if size: dlg.SetSize(size)
1154	dlg.CenterOnParent()
1155	if dlg.ShowModal() == wx.ID_OK:
1156	sel = dlg.GetSelection()
1157	return sel
1158	else:
1159	return None
1160	dlg.Destroy()
1161
1162	def MultipleBlockSelector(ChoiceList, ParentFrame=None,
1163	title='Select a block',size=None, header='Block Selector'):
1164	'''Provide a wx dialog to select a block of data if the
1165	file contains more than one set of data and one must be
1166	selected.
1167
1168	:returns: a list of the selected blocks
1169	'''
1170	dlg = wx.MultiChoiceDialog(ParentFrame,title, header,ChoiceList+['Select all'],
1171	wx.CHOICEDLG_STYLE)
1172	dlg.CenterOnScreen()
1173	if size: dlg.SetSize(size)
1174	if dlg.ShowModal() == wx.ID_OK:
1175	sel = dlg.GetSelections()
1176	else:
1177	return []
1178	dlg.Destroy()
1179	selected = []
1180	if len(ChoiceList) in sel:
1181	return range(len(ChoiceList))
1182	else:
1183	return sel
1184	return selected
1185
1186	def MultipleChoicesSelector(choicelist, headinglist, ParentFrame=None, **kwargs):
1187	'''A modal dialog that offers a series of choices, each with a title and a wx.Choice
1188	widget. Typical input:
1189
1190	* choicelist=[ ('a','b','c'), ('test1','test2'),('no choice',)]
1191
1192	* headinglist = [ 'select a, b or c', 'select 1 of 2', 'No option here']
1193
1194	optional keyword parameters are: head (window title) and title
1195	returns a list of selected indicies for each choice (or None)
1196	'''
1197	result = None
1198	dlg = MultipleChoicesDialog(choicelist,headinglist,
1199	parent=ParentFrame, **kwargs)
1200	dlg.CenterOnParent()
1201	if dlg.ShowModal() == wx.ID_OK:
1202	result = dlg.chosen
1203	dlg.Destroy()
1204	return result
1205
1206	def PhaseSelector(ChoiceList, ParentFrame=None,
1207	title='Select a phase', size=None,header='Phase Selector'):
1208	''' Provide a wx dialog to select a phase if the file contains more
1209	than one phase
1210	'''
1211	return BlockSelector(ChoiceList,ParentFrame,title,
1212	size,header)
1213
1214	######################################################################
1215	def striphist(var,insChar=''):
1216	'strip a histogram number from a var name'
1217	sv = var.split(':')
1218	if len(sv) <= 1: return var
1219	if sv[1]:
1220	sv[1] = insChar
1221	return ':'.join(sv)
1222	class ExportBaseclass(object):
1223	'''Defines a base class for the exporting of GSAS-II results.
1224
1225	This class is subclassed in the various exports/G2export_*.py files. Those files
1226	are imported in :meth:`GSASIIdataGUI.GSASII._init_Exports` which defines the
1227	appropriate menu items for each one and the .Exporter method is called
1228	directly from the menu item.
1229
1230	Routines may also define a .Writer method, which is used to write a single
1231	file without invoking any GUI objects.
1232	'''
1233	def __init__(self,G2frame,formatName,extension,longFormatName=None,):
1234	self.G2frame = G2frame
1235	self.formatName = formatName # short string naming file type
1236	self.extension = extension
1237	if longFormatName: # longer string naming file type
1238	self.longFormatName = longFormatName
1239	else:
1240	self.longFormatName = formatName
1241	self.OverallParms = {}
1242	self.Phases = {}
1243	self.Histograms = {}
1244	self.powderDict = {}
1245	self.xtalDict = {}
1246	self.parmDict = {}
1247	self.sigDict = {}
1248	# updated in InitExport:
1249	self.currentExportType = None # type of export that has been requested
1250	# updated in ExportSelect (when used):
1251	self.phasenam = None # a list of selected phases
1252	self.histnam = None # a list of selected histograms
1253	self.filename = None # name of file to be written (single export) or template (multiple files)
1254	self.dirname = '' # name of directory where file(s) will be written
1255	self.fullpath = '' # name of file being written -- full path
1256
1257	# items that should be defined in a subclass of this class
1258	self.exporttype = [] # defines the type(s) of exports that the class can handle.
1259	# The following types are defined: 'project', "phase", "powder", "single"
1260	self.multiple = False # set as True if the class can export multiple phases or histograms
1261	# self.multiple is ignored for "project" exports
1262
1263	def InitExport(self,event):
1264	'''Determines the type of menu that called the Exporter and
1265	misc initialization.
1266	'''
1267	self.filename = None # name of file to be written (single export)
1268	self.dirname = '' # name of file to be written (multiple export)
1269	if event:
1270	self.currentExportType = self.G2frame.ExportLookup.get(event.Id)
1271
1272	def MakePWDRfilename(self,hist):
1273	'''Make a filename root (no extension) from a PWDR histogram name
1274
1275	:param str hist: the histogram name in data tree (starts with "PWDR ")
1276	'''
1277	file0 = ''
1278	file1 = hist[5:]
1279	# replace repeated blanks
1280	while file1 != file0:
1281	file0 = file1
1282	file1 = file0.replace(' ',' ').strip()
1283	file0 = file1.replace('Azm= ','A')
1284	# if angle has unneeded decimal places on aziumuth, remove them
1285	if file0[-3:] == '.00': file0 = file0[:-3]
1286	file0 = file0.replace('.','_')
1287	file0 = file0.replace(' ','_')
1288	return file0
1289
1290	def ExportSelect(self,AskFile='ask'):
1291	'''Selects histograms or phases when needed. Sets a default file name when
1292	requested into self.filename; always sets a default directory in self.dirname.
1293
1294	:param bool AskFile: Determines how this routine processes getting a
1295	location to store the current export(s).
1296
1297	* if AskFile is 'ask' (default option), get the name of the file to be written;
1298	self.filename and self.dirname are always set. In the case where
1299	multiple files must be generated, the export routine should do this
1300	based on self.filename as a template.
1301	* if AskFile is 'dir', get the name of the directory to be used;
1302	self.filename is not used, but self.dirname is always set. The export routine
1303	will always generate the file name.
1304	* if AskFile is 'single', get only the name of the directory to be used when
1305	multiple items will be written (as multiple files) are used
1306	or a complete file name is requested when a single file
1307	name is selected. self.dirname is always set and self.filename used
1308	only when a single file is selected.
1309	* if AskFile is 'default', creates a name of the file to be used from
1310	the name of the project (.gpx) file. If the project has not been saved,
1311	then the name of file is requested.
1312	self.filename and self.dirname are always set. In the case where
1313	multiple file names must be generated, the export routine should do this
1314	based on self.filename.
1315	* if AskFile is 'default-dir', sets self.dirname from the project (.gpx)
1316	file. If the project has not been saved, then a directory is requested.
1317	self.filename is not used.
1318
1319	:returns: True in case of an error
1320	'''
1321
1322	numselected = 1
1323	if self.currentExportType == 'phase':
1324	if len(self.Phases) == 0:
1325	self.G2frame.ErrorDialog(
1326	'Empty project',
1327	'Project does not contain any phases.')
1328	return True
1329	elif len(self.Phases) == 1:
1330	self.phasenam = self.Phases.keys()
1331	elif self.multiple:
1332	choices = sorted(self.Phases.keys())
1333	phasenum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1334	if phasenum is None: return True
1335	self.phasenam = [choices[i] for i in phasenum]
1336	if not self.phasenam: return True
1337	numselected = len(self.phasenam)
1338	else:
1339	choices = sorted(self.Phases.keys())
1340	phasenum = G2G.ItemSelector(choices,self.G2frame)
1341	if phasenum is None: return True
1342	self.phasenam = [choices[phasenum]]
1343	numselected = len(self.phasenam)
1344	elif self.currentExportType == 'single':
1345	if len(self.xtalDict) == 0:
1346	self.G2frame.ErrorDialog(
1347	'Empty project',
1348	'Project does not contain any single crystal data.')
1349	return True
1350	elif len(self.xtalDict) == 1:
1351	self.histnam = self.xtalDict.values()
1352	elif self.multiple:
1353	choices = sorted(self.xtalDict.values())
1354	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1355	if not hnum: return True
1356	self.histnam = [choices[i] for i in hnum]
1357	numselected = len(self.histnam)
1358	else:
1359	choices = sorted(self.xtalDict.values())
1360	hnum = G2G.ItemSelector(choices,self.G2frame)
1361	if hnum is None: return True
1362	self.histnam = [choices[hnum]]
1363	numselected = len(self.histnam)
1364	elif self.currentExportType == 'powder':
1365	if len(self.powderDict) == 0:
1366	self.G2frame.ErrorDialog(
1367	'Empty project',
1368	'Project does not contain any powder data.')
1369	return True
1370	elif len(self.powderDict) == 1:
1371	self.histnam = self.powderDict.values()
1372	elif self.multiple:
1373	choices = sorted(self.powderDict.values())
1374	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=True)
1375	if not hnum: return True
1376	self.histnam = [choices[i] for i in hnum]
1377	numselected = len(self.histnam)
1378	else:
1379	choices = sorted(self.powderDict.values())
1380	hnum = G2G.ItemSelector(choices,self.G2frame)
1381	if hnum is None: return True
1382	self.histnam = [choices[hnum]]
1383	numselected = len(self.histnam)
1384	elif self.currentExportType == 'image':
1385	if len(self.Histograms) == 0:
1386	self.G2frame.ErrorDialog(
1387	'Empty project',
1388	'Project does not contain any images.')
1389	return True
1390	elif len(self.Histograms) == 1:
1391	self.histnam = self.Histograms.keys()
1392	else:
1393	choices = sorted(self.Histograms.keys())
1394	hnum = G2G.ItemSelector(choices,self.G2frame,multiple=self.multiple)
1395	if self.multiple:
1396	if not hnum: return True
1397	self.histnam = [choices[i] for i in hnum]
1398	else:
1399	if hnum is None: return True
1400	self.histnam = [choices[hnum]]
1401	numselected = len(self.histnam)
1402	if self.currentExportType == 'map':
1403	# search for phases with maps
1404	mapPhases = []
1405	choices = []
1406	for phasenam in sorted(self.Phases):
1407	phasedict = self.Phases[phasenam] # pointer to current phase info
1408	if len(phasedict['General']['Map'].get('rho',[])):
1409	mapPhases.append(phasenam)
1410	if phasedict['General']['Map'].get('Flip'):
1411	choices.append('Charge flip map: '+str(phasenam))
1412	elif phasedict['General']['Map'].get('MapType'):
1413	choices.append(
1414	str(phasedict['General']['Map'].get('MapType'))
1415	+ ' map: ' + str(phasenam))
1416	else:
1417	choices.append('unknown map: '+str(phasenam))
1418	# select a map if needed
1419	if len(mapPhases) == 0:
1420	self.G2frame.ErrorDialog(
1421	'Empty project',
1422	'Project does not contain any maps.')
1423	return True
1424	elif len(mapPhases) == 1:
1425	self.phasenam = mapPhases
1426	else:
1427	phasenum = G2G.ItemSelector(choices,self.G2frame,multiple=self.multiple)
1428	if self.multiple:
1429	if not phasenum: return True
1430	self.phasenam = [mapPhases[i] for i in phasenum]
1431	else:
1432	if phasenum is None: return True
1433	self.phasenam = [mapPhases[phasenum]]
1434	numselected = len(self.phasenam)
1435
1436	# items selected, now set self.dirname and usually self.filename
1437	if AskFile == 'ask' or (AskFile == 'single' and numselected == 1) or (
1438	AskFile == 'default' and not self.G2frame.GSASprojectfile
1439	):
1440	filename = self.askSaveFile()
1441	if not filename: return True
1442	self.dirname,self.filename = os.path.split(filename)
1443	elif AskFile == 'dir' or AskFile == 'single' or (
1444	AskFile == 'default-dir' and not self.G2frame.GSASprojectfile
1445	):
1446	self.dirname = self.askSaveDirectory()
1447	if not self.dirname: return True
1448	elif AskFile == 'default-dir' or AskFile == 'default':
1449	self.dirname,self.filename = os.path.split(
1450	os.path.splitext(self.G2frame.GSASprojectfile)[0] + self.extension
1451	)
1452	else:
1453	raise Exception('This should not happen!')
1454
1455	def loadParmDict(self):
1456	'''Load the GSAS-II refinable parameters from the tree into a dict (self.parmDict). Update
1457	refined values to those from the last cycle and set the uncertainties for the
1458	refined parameters in another dict (self.sigDict).
1459
1460	Expands the parm & sig dicts to include values derived from constraints.
1461	'''
1462	self.parmDict = {}
1463	self.sigDict = {}
1464	rigidbodyDict = {}
1465	covDict = {}
1466	consDict = {}
1467	Histograms,Phases = self.G2frame.GetUsedHistogramsAndPhasesfromTree()
1468	if self.G2frame.GPXtree.IsEmpty(): return # nothing to do
1469	item, cookie = self.G2frame.GPXtree.GetFirstChild(self.G2frame.root)
1470	while item:
1471	name = self.G2frame.GPXtree.GetItemText(item)
1472	if name == 'Rigid bodies':
1473	rigidbodyDict = self.G2frame.GPXtree.GetItemPyData(item)
1474	elif name == 'Covariance':
1475	covDict = self.G2frame.GPXtree.GetItemPyData(item)
1476	elif name == 'Constraints':
1477	consDict = self.G2frame.GPXtree.GetItemPyData(item)
1478	item, cookie = self.G2frame.GPXtree.GetNextChild(self.G2frame.root, cookie)
1479	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
1480	self.parmDict.update(rbDict)
1481	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
1482	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
1483	Phases,RestraintDict=None,rbIds=rbIds,Print=False)
1484	self.parmDict.update(phaseDict)
1485	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(
1486	Phases,Histograms,Print=False,resetRefList=False)
1487	self.parmDict.update(hapDict)
1488	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
1489	self.parmDict.update(histDict)
1490	self.parmDict.update(zip(
1491	covDict.get('varyList',[]),
1492	covDict.get('variables',[])))
1493	self.sigDict = dict(zip(
1494	covDict.get('varyList',[]),
1495	covDict.get('sig',[])))
1496	# expand to include constraints: first compile a list of constraints
1497	constList = []
1498	for item in consDict:
1499	if item.startswith('_'): continue
1500	constList += consDict[item]
1501	# now process the constraints
1502	G2mv.InitVars()
1503	constDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
1504	varyList = covDict.get('varyListStart')
1505	if varyList is None and len(constDict) == 0:
1506	# no constraints can use varyList
1507	varyList = covDict.get('varyList')
1508	elif varyList is None:
1509	# old GPX file from before pre-constraint varyList is saved
1510	print ' * Old refinement: Please use Calculate/Refine to redo *'
1511	raise Exception(' * Export aborted *')
1512	else:
1513	varyList = list(varyList)
1514	try:
1515	groups,parmlist = G2mv.GroupConstraints(constDict)
1516	G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,self.parmDict)
1517	except:
1518	# this really should not happen
1519	print ' * ERROR - constraints are internally inconsistent *'
1520	errmsg, warnmsg = G2mv.CheckConstraints(varyList,constDict,fixedList)
1521	print 'Errors',errmsg
1522	if warnmsg: print 'Warnings',warnmsg
1523	raise Exception(' * CIF creation aborted *')
1524	# add the constrained values to the parameter dictionary
1525	G2mv.Dict2Map(self.parmDict,varyList)
1526	# and add their uncertainties into the esd dictionary (sigDict)
1527	if covDict.get('covMatrix') is not None:
1528	self.sigDict.update(G2mv.ComputeDepESD(covDict['covMatrix'],covDict['varyList'],self.parmDict))
1529
1530	def loadTree(self):
1531	'''Load the contents of the data tree into a set of dicts
1532	(self.OverallParms, self.Phases and self.Histogram as well as self.powderDict
1533	& self.xtalDict)
1534
1535	* The childrenless data tree items are overall parameters/controls for the
1536	entire project and are placed in self.OverallParms
1537	* Phase items are placed in self.Phases
1538	* Data items are placed in self.Histogram. The key for these data items
1539	begin with a keyword, such as PWDR, IMG, HKLF,... that identifies the data type.
1540	'''
1541	self.OverallParms = {}
1542	self.powderDict = {}
1543	self.xtalDict = {}
1544	self.Phases = {}
1545	self.Histograms = {}
1546	self.SeqRefdata = None
1547	self.SeqRefhist = None
1548	if self.G2frame.GPXtree.IsEmpty(): return # nothing to do
1549	histType = None
1550	if self.currentExportType == 'phase':
1551	# if exporting phases load them here
1552	sub = G2gd.GetGPXtreeItemId(self.G2frame,self.G2frame.root,'Phases')
1553	if not sub:
1554	print 'no phases found'
1555	return True
1556	item, cookie = self.G2frame.GPXtree.GetFirstChild(sub)
1557	while item:
1558	phaseName = self.G2frame.GPXtree.GetItemText(item)
1559	self.Phases[phaseName] = self.G2frame.GPXtree.GetItemPyData(item)
1560	item, cookie = self.G2frame.GPXtree.GetNextChild(sub, cookie)
1561	return
1562	elif self.currentExportType == 'single':
1563	histType = 'HKLF'
1564	elif self.currentExportType == 'powder':
1565	histType = 'PWDR'
1566	elif self.currentExportType == 'image':
1567	histType = 'IMG'
1568
1569	if histType: # Loading just one kind of tree entry
1570	item, cookie = self.G2frame.GPXtree.GetFirstChild(self.G2frame.root)
1571	while item:
1572	name = self.G2frame.GPXtree.GetItemText(item)
1573	if name.startswith(histType):
1574	if self.Histograms.get(name): # there is already an item with this name
1575	print('Histogram name '+str(name)+' is repeated. Renaming')
1576	if name[-1] == '9':
1577	name = name[:-1] + '10'
1578	elif name[-1] in '012345678':
1579	name = name[:-1] + str(int(name[-1])+1)
1580	else:
1581	name += '-1'
1582	self.Histograms[name] = {}
1583	# the main info goes into Data, but the 0th
1584	# element contains refinement results, carry
1585	# that over too now.
1586	self.Histograms[name]['Data'] = self.G2frame.GPXtree.GetItemPyData(item)[1]
1587	self.Histograms[name][0] = self.G2frame.GPXtree.GetItemPyData(item)[0]
1588	item2, cookie2 = self.G2frame.GPXtree.GetFirstChild(item)
1589	while item2:
1590	child = self.G2frame.GPXtree.GetItemText(item2)
1591	self.Histograms[name][child] = self.G2frame.GPXtree.GetItemPyData(item2)
1592	item2, cookie2 = self.G2frame.GPXtree.GetNextChild(item, cookie2)
1593	item, cookie = self.G2frame.GPXtree.GetNextChild(self.G2frame.root, cookie)
1594	# index powder and single crystal histograms by number
1595	for hist in self.Histograms:
1596	if hist.startswith("PWDR"):
1597	d = self.powderDict
1598	elif hist.startswith("HKLF"):
1599	d = self.xtalDict
1600	else:
1601	return
1602	i = self.Histograms[hist].get('hId')
1603	if i is None and not d.keys():
1604	i = 0
1605	elif i is None or i in d.keys():
1606	i = max(d.keys())+1
1607	d[i] = hist
1608	return
1609	# else standard load: using all interlinked phases and histograms
1610	self.Histograms,self.Phases = self.G2frame.GetUsedHistogramsAndPhasesfromTree()
1611	item, cookie = self.G2frame.GPXtree.GetFirstChild(self.G2frame.root)
1612	while item:
1613	name = self.G2frame.GPXtree.GetItemText(item)
1614	item2, cookie2 = self.G2frame.GPXtree.GetFirstChild(item)
1615	if not item2:
1616	self.OverallParms[name] = self.G2frame.GPXtree.GetItemPyData(item)
1617	item, cookie = self.G2frame.GPXtree.GetNextChild(self.G2frame.root, cookie)
1618	# index powder and single crystal histograms
1619	for hist in self.Histograms:
1620	i = self.Histograms[hist]['hId']
1621	if hist.startswith("PWDR"):
1622	self.powderDict[i] = hist
1623	elif hist.startswith("HKLF"):
1624	self.xtalDict[i] = hist
1625
1626	def dumpTree(self,mode='type'):
1627	'''Print out information on the data tree dicts loaded in loadTree.
1628	Used for testing only.
1629	'''
1630	if self.SeqRefdata and self.SeqRefhist:
1631	print('Note that dumpTree does not show sequential results')
1632	print '\nOverall'
1633	if mode == 'type':
1634	def Show(arg): return type(arg)
1635	else:
1636	def Show(arg): return arg
1637	for key in self.OverallParms:
1638	print ' ',key,Show(self.OverallParms[key])
1639	print 'Phases'
1640	for key1 in self.Phases:
1641	print ' ',key1,Show(self.Phases[key1])
1642	print 'Histogram'
1643	for key1 in self.Histograms:
1644	print ' ',key1,Show(self.Histograms[key1])
1645	for key2 in self.Histograms[key1]:
1646	print ' ',key2,Show(self.Histograms[key1][key2])
1647
1648	def defaultSaveFile(self):
1649	return os.path.abspath(
1650	os.path.splitext(self.G2frame.GSASprojectfile
1651	)[0]+self.extension)
1652
1653	def askSaveFile(self):
1654	'''Ask the user to supply a file name
1655
1656	:returns: a file name (str) or None if Cancel is pressed
1657	'''
1658
1659	pth = G2G.GetExportPath(self.G2frame)
1660	defnam = os.path.splitext(
1661	os.path.split(self.G2frame.GSASprojectfile)[1]
1662	)[0]+self.extension
1663	dlg = wx.FileDialog(
1664	self.G2frame, 'Input name for file to write', pth, defnam,
1665	self.longFormatName+' ('+self.extension+')\|'+self.extension,
1666	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT)
1667	dlg.CenterOnParent()
1668	try:
1669	if dlg.ShowModal() == wx.ID_OK:
1670	filename = dlg.GetPath()
1671	self.G2frame.LastExportDir = os.path.split(filename)[0]
1672	filename = os.path.splitext(filename)[0]+self.extension # make sure extension is correct
1673	else:
1674	filename = None
1675	finally:
1676	dlg.Destroy()
1677	return filename
1678
1679	def askSaveDirectory(self):
1680	'''Ask the user to supply a directory name. Path name is used as the
1681	starting point for the next export path search.
1682
1683	:returns: a directory name (str) or None if Cancel is pressed
1684	'''
1685	pth = G2G.GetExportPath(self.G2frame)
1686	dlg = wx.DirDialog(
1687	self.G2frame, 'Input directory where file(s) will be written', pth,
1688	wx.DD_DEFAULT_STYLE)
1689	dlg.CenterOnParent()
1690	try:
1691	if dlg.ShowModal() == wx.ID_OK:
1692	filename = dlg.GetPath()
1693	self.G2frame.LastExportDir = filename
1694	else:
1695	filename = None
1696	finally:
1697	dlg.Destroy()
1698	return filename
1699
1700	# Tools for file writing.
1701	def OpenFile(self,fil=None,mode='w'):
1702	'''Open the output file
1703
1704	:param str fil: The name of the file to open. If None (default)
1705	the name defaults to self.dirname + self.filename.
1706	If an extension is supplied, it is not overridded,
1707	but if not, the default extension is used.
1708	:returns: the file object opened by the routine which is also
1709	saved as self.fp
1710	'''
1711	if mode == 'd': # debug mode
1712	self.fullpath = '(stdout)'
1713	self.fp = sys.stdout
1714	return
1715	if not fil:
1716	if not os.path.splitext(self.filename)[1]:
1717	self.filename += self.extension
1718	fil = os.path.join(self.dirname,self.filename)
1719	self.fullpath = os.path.abspath(fil)
1720	self.fp = open(self.fullpath,mode)
1721	return self.fp
1722
1723	def Write(self,line):
1724	'''write a line of output, attaching a line-end character
1725
1726	:param str line: the text to be written.
1727	'''
1728	self.fp.write(line+'\n')
1729
1730	def CloseFile(self,fp=None):
1731	'''Close a file opened in OpenFile
1732
1733	:param file fp: the file object to be closed. If None (default)
1734	file object self.fp is closed.
1735	'''
1736	if self.fp == sys.stdout: return # debug mode
1737	if fp is None:
1738	fp = self.fp
1739	self.fp = None
1740	if fp is not None: fp.close()
1741
1742	def SetSeqRef(self,data,hist):
1743	'''Set the exporter to retrieve results from a sequential refinement
1744	rather than the main tree
1745	'''
1746	self.SeqRefdata = data
1747	self.SeqRefhist = hist
1748	data_name = data[hist]
1749	for i,val in zip(data_name['varyList'],data_name['sig']):
1750	self.sigDict[i] = val
1751	self.sigDict[striphist(i)] = val
1752	for i in data_name['parmDict']:
1753	self.parmDict[striphist(i)] = data_name['parmDict'][i]
1754	self.parmDict[i] = data_name['parmDict'][i]
1755	# zero out the dA[xyz] terms, they would only bring confusion
1756	key = i.split(':')
1757	if len(key) < 3: continue
1758	if key[2].startswith('dA'):
1759	self.parmDict[i] = 0.0
1760	for i,(val,sig) in data_name.get('depParmDict',{}).iteritems():
1761	self.parmDict[i] = val
1762	self.sigDict[i] = sig
1763	#GSASIIpath.IPyBreak()
1764
1765	# Tools to pull information out of the data arrays
1766	def GetCell(self,phasenam):
1767	"""Gets the unit cell parameters and their s.u.'s for a selected phase
1768
1769	:param str phasenam: the name for the selected phase
1770	:returns: `cellList,cellSig` where each is a 7 element list corresponding
1771	to a, b, c, alpha, beta, gamma, volume where `cellList` has the
1772	cell values and `cellSig` has their uncertainties.
1773	"""
1774	if self.SeqRefdata and self.SeqRefhist:
1775	return self.GetSeqCell(phasenam,self.SeqRefdata[self.SeqRefhist])
1776	phasedict = self.Phases[phasenam] # pointer to current phase info
1777	try:
1778	pfx = str(phasedict['pId'])+'::'
1779	A,sigA = G2stIO.cellFill(pfx,phasedict['General']['SGData'],self.parmDict,self.sigDict)
1780	cellSig = G2stIO.getCellEsd(pfx,phasedict['General']['SGData'],A,
1781	self.OverallParms['Covariance']) # returns 7 vals, includes sigVol
1782	cellList = G2lat.A2cell(A) + (G2lat.calc_V(A),)
1783	return cellList,cellSig
1784	except KeyError:
1785	cell = phasedict['General']['Cell'][1:]
1786	return cell,7*[0]
1787
1788	def GetSeqCell(self,phasenam,data_name):
1789	"""Gets the unit cell parameters and their s.u.'s for a selected phase
1790	and histogram in a sequential fit
1791
1792	:param str phasenam: the name for the selected phase
1793	:param dict data_name: the sequential refinement parameters for the selected histogram
1794	:returns: `cellList,cellSig` where each is a 7 element list corresponding
1795	to a, b, c, alpha, beta, gamma, volume where `cellList` has the
1796	cell values and `cellSig` has their uncertainties.
1797	"""
1798	phasedict = self.Phases[phasenam]
1799	SGdata = phasedict['General']['SGData']
1800	pId = phasedict['pId']
1801	RecpCellTerms = G2lat.cell2A(phasedict['General']['Cell'][1:7])
1802	ESDlookup = {}
1803	Dlookup = {}
1804	varied = [striphist(i) for i in data_name['varyList']]
1805	for item,val in data_name['newCellDict'].iteritems():
1806	if item in varied:
1807	ESDlookup[val[0]] = item
1808	Dlookup[item] = val[0]
1809	A = RecpCellTerms[:]
1810	for i in range(6):
1811	var = str(pId)+'::A'+str(i)
1812	if var in ESDlookup:
1813	A[i] = data_name['newCellDict'][ESDlookup[var]][1] # override with refined value
1814	cellDict = dict(zip([str(pId)+'::A'+str(i) for i in range(6)],A))
1815	zeroDict = {i:0.0 for i in cellDict}
1816	A,zeros = G2stIO.cellFill(str(pId)+'::',SGdata,cellDict,zeroDict)
1817	covData = {
1818	'varyList': [Dlookup.get(striphist(v),v) for v in data_name['varyList']],
1819	'covMatrix': data_name['covMatrix']
1820	}
1821	return list(G2lat.A2cell(A)) + [G2lat.calc_V(A)], G2stIO.getCellEsd(str(pId)+'::',SGdata,A,covData)
1822
1823	def GetAtoms(self,phasenam):
1824	"""Gets the atoms associated with a phase. Can be used with standard
1825	or macromolecular phases
1826
1827	:param str phasenam: the name for the selected phase
1828	:returns: a list of items for eac atom where each item is a list containing:
1829	label, typ, mult, xyz, and td, where
1830
1831	* label and typ are the atom label and the scattering factor type (str)
1832	* mult is the site multiplicity (int)
1833	* xyz is contains a list with four pairs of numbers:
1834	x, y, z and fractional occupancy and
1835	their standard uncertainty (or a negative value)
1836	* td is contains a list with either one or six pairs of numbers:
1837	if one number it is U\ :sub:`iso` and with six numbers it is
1838	U\ :sub:`11`, U\ :sub:`22`, U\ :sub:`33`, U\ :sub:`12`, U\ :sub:`13` & U\ :sub:`23`
1839	paired with their standard uncertainty (or a negative value)
1840	"""
1841	phasedict = self.Phases[phasenam] # pointer to current phase info
1842	cx,ct,cs,cia = phasedict['General']['AtomPtrs']
1843	cfrac = cx+3
1844	fpfx = str(phasedict['pId'])+'::Afrac:'
1845	atomslist = []
1846	for i,at in enumerate(phasedict['Atoms']):
1847	if phasedict['General']['Type'] == 'macromolecular':
1848	label = '%s_%s_%s_%s'%(at[ct-1],at[ct-3],at[ct-4],at[ct-2])
1849	else:
1850	label = at[ct-1]
1851	fval = self.parmDict.get(fpfx+str(i),at[cfrac])
1852	fsig = self.sigDict.get(fpfx+str(i),-0.009)
1853	mult = at[cs+1]
1854	typ = at[ct]
1855	xyz = []
1856	for j,v in enumerate(('x','y','z')):
1857	val = at[cx+j]
1858	pfx = str(phasedict['pId']) + '::A' + v + ':' + str(i)
1859	val = self.parmDict.get(pfx, val)
1860	dpfx = str(phasedict['pId'])+'::dA'+v+':'+str(i)
1861	sig = self.sigDict.get(dpfx,-0.000009)
1862	xyz.append((val,sig))
1863	xyz.append((fval,fsig))
1864	td = []
1865	if at[cia] == 'I':
1866	pfx = str(phasedict['pId'])+'::AUiso:'+str(i)
1867	val = self.parmDict.get(pfx,at[cia+1])
1868	sig = self.sigDict.get(pfx,-0.0009)
1869	td.append((val,sig))
1870	else:
1871	for i,var in enumerate(('AU11','AU22','AU33','AU12','AU13','AU23')):
1872	pfx = str(phasedict['pId'])+'::'+var+':'+str(i)
1873	val = self.parmDict.get(pfx,at[cia+2+i])
1874	sig = self.sigDict.get(pfx,-0.0009)
1875	td.append((val,sig))
1876	atomslist.append((label,typ,mult,xyz,td))
1877	return atomslist
1878	######################################################################
1879	def ExportPowderList(G2frame):
1880	'''Returns a list of extensions supported by :func:`GSASIIIO:ExportPowder`
1881	This is used in :meth:`GSASIIimgGUI.AutoIntFrame` only.
1882
1883	:param wx.Frame G2frame: the GSAS-II main data tree window
1884	'''
1885	extList = []
1886	for obj in G2frame.exporterlist:
1887	if 'powder' in obj.exporttype:
1888	try:
1889	obj.Writer
1890	extList.append(obj.extension)
1891	except AttributeError:
1892	pass
1893	return extList
1894
1895	def ExportPowder(G2frame,TreeName,fileroot,extension):
1896	'''Writes a single powder histogram using the Export routines.
1897	This is used in :meth:`GSASIIimgGUI.AutoIntFrame` only.
1898
1899	:param wx.Frame G2frame: the GSAS-II main data tree window
1900	:param str TreeName: the name of the histogram (PWDR ...) in the data tree
1901	:param str fileroot: name for file to be written, extension ignored
1902	:param str extension: extension for file to be written (start with '.'). Must
1903	match a powder export routine that has a Writer object.
1904	'''
1905	filename = os.path.abspath(os.path.splitext(fileroot)[0]+extension)
1906	for obj in G2frame.exporterlist:
1907	if obj.extension == extension and 'powder' in obj.exporttype:
1908	obj.currentExportType = 'powder'
1909	obj.InitExport(None)
1910	obj.loadTree() # load all histograms in tree into dicts
1911	if TreeName not in obj.Histograms:
1912	raise Exception('Histogram not found: '+str(TreeName))
1913	try:
1914	obj.Writer
1915	except AttributeError:
1916	continue
1917	try:
1918	obj.Writer(TreeName,filename)
1919	return
1920	except Exception,err:
1921	print('Export Routine for '+extension+' failed.')
1922	print err
1923	else:
1924	print('No Export routine supports extension '+extension)
1925
1926	def ExportSequential(G2frame,data,obj,exporttype):
1927	'''
1928	Used to export from every phase/dataset in a sequential refinement using
1929	a .Writer method for either projects or phases. Prompts to select histograms
1930	and for phase exports, which phase(s).
1931
1932	:param wx.Frame G2frame: the GSAS-II main data tree window
1933	:param dict data: the sequential refinement data object
1934	:param str exporttype: indicates the type of export ('project' or 'phase')
1935	'''
1936	if len(data['histNames']) == 0:
1937	G2G.G2MessageBox(G2frame,'There are no sequential histograms','Warning')
1938	obj.InitExport(None)
1939	obj.loadTree()
1940	obj.loadParmDict()
1941	if len(data['histNames']) == 1:
1942	histlist = data['histNames']
1943	else:
1944	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select histograms to export from list',
1945	'Select histograms',data['histNames'])
1946	if dlg.ShowModal() == wx.ID_OK:
1947	histlist = [data['histNames'][l] for l in dlg.GetSelections()]
1948	dlg.Destroy()
1949	else:
1950	dlg.Destroy()
1951	return
1952	if exporttype == 'Phase':
1953	phaselist = obj.Phases.keys()
1954	if len(obj.Phases) == 0:
1955	G2G.G2MessageBox(G2frame,'There are no phases in sequential ref.','Warning')
1956	return
1957	elif len(obj.Phases) > 1:
1958	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select phases to export from list',
1959	'Select phases', phaselist)
1960	if dlg.ShowModal() == wx.ID_OK:
1961	phaselist = [phaselist[l] for l in dlg.GetSelections()]
1962	dlg.Destroy()
1963	else:
1964	dlg.Destroy()
1965	return
1966	filename = obj.askSaveFile()
1967	if not filename: return True
1968	obj.dirname,obj.filename = os.path.split(filename)
1969	print('Writing output to file '+str(obj.filename)+"...")
1970	mode = 'w'
1971	for p in phaselist:
1972	for h in histlist:
1973	obj.SetSeqRef(data,h)
1974	#GSASIIpath.IPyBreak()
1975	obj.Writer(h,phasenam=p,mode=mode)
1976	mode = 'a'
1977	print('...done')
1978	elif exporttype == 'Project': # note that the CIF exporter is not yet ready for this
1979	filename = obj.askSaveFile()
1980	if not filename: return True
1981	obj.dirname,obj.filename = os.path.split(filename)
1982	print('Writing output to file '+str(obj.filename)+"...")
1983	mode = 'w'
1984	for h in histlist:
1985	obj.SetSeqRef(data,h)
1986	obj.Writer(h,mode=mode)
1987	print('\t'+str(h)+' written')
1988	mode = 'a'
1989	print('...done')
1990	elif exporttype == 'Powder':
1991	filename = obj.askSaveFile()
1992	if not filename: return True
1993	obj.dirname,obj.filename = os.path.split(filename)
1994	print('Writing output to file '+str(obj.filename)+"...")
1995	mode = 'w'
1996	for h in histlist:
1997	obj.SetSeqRef(data,h)
1998	obj.Writer(h,mode=mode)
1999	print('\t'+str(h)+' written')
2000	mode = 'a'
2001	print('...done')
2002
2003	def ReadDIFFaX(DIFFaXfile):
2004	print 'read ',DIFFaXfile
2005	Layer = {'Laue':'-1','Cell':[False,1.,1.,1.,90.,90.,90,1.],'Width':[[10.,10.],[False,False]],
2006	'Layers':[],'Stacking':[],'Transitions':[],'Toler':0.01,'AtInfo':{}}
2007	df = open(DIFFaXfile,'r')
2008	lines = df.readlines()
2009	df.close()
2010	struct = False
2011	Struct = []
2012	stack = False
2013	Stack = []
2014	trans = False
2015	Trans = []
2016	for diff in lines:
2017	diff = diff[:-1].lower()
2018	if '!' in diff:
2019	continue
2020	while '}' in diff: #strip comments
2021	iB = diff.index('{')
2022	iF = diff.index('}')+1
2023	if iB:
2024	diff = diff[:iB]
2025	else:
2026	diff = diff[iF:]
2027	if not diff:
2028	continue
2029	if diff.strip() == 'instrumental':
2030	continue
2031	if diff.strip() == 'structural':
2032	struct = True
2033	continue
2034	elif diff.strip() == 'stacking':
2035	struct = False
2036	stack = True
2037	continue
2038	elif diff.strip() == 'transitions':
2039	stack = False
2040	trans = True
2041	continue
2042	diff = diff.strip()
2043	if struct:
2044	if diff:
2045	Struct.append(diff)
2046	elif stack:
2047	if diff:
2048	Stack.append(diff)
2049	elif trans:
2050	if diff:
2051	Trans.append(diff)
2052
2053	#STRUCTURE records
2054	laueRec = Struct[1].split()
2055	Layer['Laue'] = laueRec[0]
2056	if Layer['Laue'] == 'unknown' and len(laueRec) > 1:
2057	Layer['Toler'] = float(laueRec[1]) #tolerance for 'unknown'?
2058	if Layer['Laue'] == '2/m(1)': Layer['Laue'] = '2/m(c)'
2059	if Layer['Laue'] == '2/m(2)': Layer['Laue'] = '2/m(ab)'
2060	cell = Struct[0].split()
2061	Layer['Cell'] = [False,float(cell[0]),float(cell[1]),float(cell[2]),90.,90.,float(cell[3]),1.0]
2062	nLayers = int(Struct[2])
2063	N = 3
2064	if 'layer' not in Struct[3]:
2065	N = 4
2066	if Struct[3] != 'infinite':
2067	width = Struct[3].split()
2068	Layer['Width'][0] = [float(width[0]),float(width[1])]
2069	for nL in range(nLayers):
2070	if '=' in Struct[N]:
2071	name = Struct[N].split('=')
2072	sameas = int(name[1])-1
2073	Layer['Layers'].append({'Name':name[0],'SameAs':Layer['Layers'][sameas]['Name'],'Symm':'None','Atoms':[]})
2074	N += 1
2075	continue
2076	Symm = 'None'
2077	if 'centro' in Struct[N+1]: Symm = '-1'
2078	Layer['Layers'].append({'Name':Struct[N],'SameAs':'','Symm':Symm,'Atoms':[]})
2079	N += 2
2080	while 'layer' not in Struct[N]:
2081	atom = Struct[N][4:].split()
2082	atomType = G2el.FixValence(Struct[N][:4].replace(' ','').strip().capitalize())
2083	if atomType not in Layer['AtInfo']:
2084	Layer['AtInfo'][atomType] = G2el.GetAtomInfo(atomType)
2085	atomName = '%s(%s)'%(atomType,atom[0])
2086	newVals = []
2087	for val in atom[1:6]:
2088	if '/' in val:
2089	newVals.append(eval(val+'.'))
2090	else:
2091	newVals.append(float(val))
2092	atomRec = [atomName,atomType,newVals[0],newVals[1],newVals[2],newVals[4],newVals[3]/78.9568]
2093	Layer['Layers'][-1]['Atoms'].append(atomRec)
2094	N += 1
2095	if N > len(Struct)-1:
2096	break
2097	#TRANSITIONS records
2098	transArray = []
2099	N = 0
2100	for i in range(nLayers):
2101	transArray.append([])
2102	for j in range(nLayers):
2103	vals = Trans[N].split()
2104	newVals = []
2105	for val in vals[:4]:
2106	if '/' in val:
2107	newVals.append(eval(val+'.'))
2108	else:
2109	newVals.append(float(val))
2110	transArray[-1].append(newVals+['',False])
2111	N += 1
2112	Layer['Transitions'] = transArray
2113	#STACKING records
2114	Layer['Stacking'] = [Stack[0],'']
2115	if Stack[0] == 'recursive':
2116	Layer['Stacking'][1] = Stack[1]
2117	elif Stack[0] == 'explicit':
2118	if Stack[1] == 'random':
2119	Layer['Stacking'][1] = Stack[1]
2120	else:
2121	Layer['Stacking'][1] = 'list'
2122	Layer['Stacking'].append('')
2123	for stack in Stack[2:]:
2124	Layer['Stacking'][2] += ' '+stack
2125	return Layer
2126
2127	if __name__ == '__main__':
2128	import GSASIIdataGUI
2129	application = GSASIIdataGUI.GSASIImain(0)
2130	G2frame = application.main
2131	#app = wx.PySimpleApp()
2132	#G2frame = wx.Frame(None) # create a frame
2133	#frm.Show(True)
2134	#filename = '/tmp/notzip.zip'
2135	#filename = '/tmp/all.zip'
2136	#filename = '/tmp/11bmb_7652.zip'
2137
2138	#selection=None, confirmoverwrite=True, parent=None
2139	#print ExtractFileFromZip(filename, selection='11bmb_7652.fxye',parent=frm)
2140	#print ExtractFileFromZip(filename,multipleselect=True)
2141	# #confirmread=False, confirmoverwrite=False)
2142
2143	# choicelist=[ ('a','b','c'),
2144	# ('test1','test2'),('no choice',)]
2145	# titles = [ 'a, b or c', 'tests', 'No option here']
2146	# dlg = MultipleChoicesDialog(
2147	# choicelist,titles,
2148	# parent=frm)
2149	# if dlg.ShowModal() == wx.ID_OK:
2150	# print 'Got OK'
2151	imagefile = '/tmp/NDC5_00237_3.ge3'
2152	Comments, Data, Npix, Image = GetImageData(G2frame,imagefile,imageOnly=False,ImageTag=None)
2153
2154	print("\n\nResults loaded to Comments, Data, Npix and Image\n\n")
2155
2156	GSASIIpath.IPyBreak_base()

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