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source: trunk/GSASII.py @ 1205

Last change on this file since 1205 was 1205, checked in by vondreele, 10 years ago
Add models to SASD data tree Add error bar plotting to SASD data Add I*Q^{4 option to log SASD data got rid of the if, else blocks for all key driven toggles in G2plot}
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 152.9 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2014-01-23 21:15:51 +0000 (Thu, 23 Jan 2014) $
6	# $Author: vondreele $
7	# $Revision: 1205 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1205 2014-01-23 21:15:51Z vondreele $
10	########### SVN repository information ###################
11	'''
12	GSAS-II Main Module
13	=====================
14
15	Main routines for the GSAS-II program
16	'''
17
18	import os
19	import sys
20	import math
21	import copy
22	import random as ran
23	import time
24	import copy
25	import glob
26	import imp
27	import inspect
28	import numpy as np
29	import scipy as sp
30	import wx
31	import matplotlib as mpl
32	try:
33	import OpenGL as ogl
34	except ImportError:
35	print('*******************************************************')
36	print('PyOpenGL is missing from your python installation')
37	print(' - we will try to install it')
38	print('*******************************************************')
39	def install_with_easyinstall(package):
40	try:
41	print "trying a system-wide PyOpenGl install"
42	easy_install.main(['-f',os.path.split(__file__)[0],package])
43	return
44	except:
45	pass
46	try:
47	print "trying a user level PyOpenGl install"
48	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
49	return
50	except:
51	print "Install of '+package+' failed. Please report this information:"
52	import traceback
53	print traceback.format_exc()
54	sys.exit()
55	from setuptools.command import easy_install
56	install_with_easyinstall('PyOpenGl')
57	print('*******************************************************')
58	print('OpenGL has been installed. Please restart GSAS-II')
59	print('*******************************************************')
60	sys.exit()
61
62	# load the GSAS routines
63	import GSASIIpath
64	GSASIIpath.SetVersionNumber("$Revision: 1205 $")
65	import GSASIIIO as G2IO
66	import GSASIIgrid as G2gd
67	import GSASIIplot as G2plt
68	import GSASIIpwd as G2pwd
69	import GSASIIpwdGUI as G2pdG
70	import GSASIIspc as G2spc
71	import GSASIIstrMain as G2stMn
72	import GSASIIstrIO as G2stIO
73	import GSASIImapvars as G2mv
74	import GSASIIobj as G2obj
75	import GSASIIlattice as G2lat
76
77	#wx inspector - use as needed
78	wxInspector = False
79
80	# print versions
81	print "Python module versions loaded:"
82	print "python: ",sys.version[:5]
83	print "wxpython: ",wx.__version__
84	print "matplotlib: ",mpl.__version__
85	print "numpy: ",np.__version__
86	print "scipy: ",sp.__version__
87	print "OpenGL: ",ogl.__version__
88	try:
89	import mkl
90	print "Max threads ",mkl.get_max_threads()
91	except:
92	pass
93	# print "MKL module not present"
94	__version__ = '0.2.0'
95	G2gd.__version__ = __version__
96	print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber())
97
98	# useful degree trig functions
99	sind = lambda x: math.sin(x*math.pi/180.)
100	cosd = lambda x: math.cos(x*math.pi/180.)
101	tand = lambda x: math.tan(x*math.pi/180.)
102	asind = lambda x: 180.*math.asin(x)/math.pi
103	acosd = lambda x: 180.*math.acos(x)/math.pi
104	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
105
106	def create(parent):
107	return GSASII(parent)
108
109	class GSASII(wx.Frame):
110	'''Define the main GSAS-II frame and its associated menu items
111	'''
112	def _Add_FileMenuItems(self, parent):
113	item = parent.Append(
114	help='Open a GSAS-II project file (*.gpx)', id=wx.ID_ANY,
115	kind=wx.ITEM_NORMAL,text='&Open project...')
116	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId())
117	item = parent.Append(
118	help='Save project under current name', id=wx.ID_ANY,
119	kind=wx.ITEM_NORMAL,text='&Save project')
120	self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId())
121	item = parent.Append(
122	help='Save current project to new file', id=wx.ID_ANY,
123	kind=wx.ITEM_NORMAL,text='Save project as...')
124	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId())
125	item = parent.Append(
126	help='Create empty new project, saving current is optional', id=wx.ID_ANY,
127	kind=wx.ITEM_NORMAL,text='&New project')
128	self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId())
129	item = parent.Append(
130	help='Exit from GSAS-II', id=wx.ID_ANY,
131	kind=wx.ITEM_NORMAL,text='&Exit')
132	self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId())
133
134	def _Add_DataMenuItems(self,parent):
135	item = parent.Append(
136	help='',id=wx.ID_ANY,
137	kind=wx.ITEM_NORMAL,
138	text='Read image data...')
139	self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId())
140	item = parent.Append(
141	help='',id=wx.ID_ANY,
142	kind=wx.ITEM_NORMAL,
143	text='Read Powder Pattern Peaks...')
144	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId())
145	item = parent.Append(
146	help='',id=wx.ID_ANY,
147	kind=wx.ITEM_NORMAL,
148	text='Sum powder data')
149	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId())
150	item = parent.Append(
151	help='',id=wx.ID_ANY,
152	kind=wx.ITEM_NORMAL,
153	text='Sum image data')
154	self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId())
155	item = parent.Append(
156	help='',id=wx.ID_ANY,
157	kind=wx.ITEM_NORMAL,
158	text='Add phase')
159	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId())
160	item = parent.Append(
161	help='',id=wx.ID_ANY,
162	kind=wx.ITEM_NORMAL,
163	text='Delete phase')
164	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId())
165	item = parent.Append(
166	help='',id=wx.ID_ANY,
167	kind=wx.ITEM_NORMAL,
168	text='Rename data')
169	self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId())
170	item = parent.Append(
171	help='',id=wx.ID_ANY,
172	kind=wx.ITEM_NORMAL,
173	text='Delete data')
174	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId())
175
176	def _Add_CalculateMenuItems(self,parent):
177	item = parent.Append(help='Make new PDFs from selected powder patterns',
178	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs')
179	self.MakePDF.append(item)
180	# item.Enable(False)
181	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId())
182
183	item = parent.Append(help='View least squares parameters',
184	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms')
185	self.Bind(wx.EVT_MENU, self.ShowLSParms, id=item.GetId())
186
187	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
188	text='&Refine')
189	if len(self.Refine): # extend state for new menus to match main (on mac)
190	state = self.Refine[0].IsEnabled()
191	else:
192	state = False
193	item.Enable(state)
194	self.Refine.append(item)
195	self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
196
197	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
198	text='Sequential refine')
199	if len(self.SeqRefine): # extend state for new menus to match main (on mac)
200	state = self.SeqRefine[0].IsEnabled()
201	else:
202	state = False
203	item.Enable(state)
204	self.SeqRefine.append(item)
205	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId())
206
207	def _init_Imports(self):
208	'''import all the G2phase.py & G2sfact.py & G2pwd*.py files that
209	are found in the path
210	'''
211
212	self.ImportPhaseReaderlist = []
213	self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase')
214	self.ImportSfactReaderlist = []
215	self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor')
216	self.ImportPowderReaderlist = []
217	self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data')
218	self.ImportSmallAngleReaderlist = []
219	self._init_Import_routines('sad',self.ImportSmallAngleReaderlist,'SmallAngle_Data')
220	self.ImportMenuId = {}
221
222	def _init_Import_routines(self,prefix,readerlist,errprefix):
223	'''import all the import readers matching the prefix
224	'''
225	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
226	#pathlist = sys.path[:]
227	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
228	#path2GSAS2 = os.path.join(
229	# os.path.dirname(os.path.realpath(__file__)), # location of this file
230	# 'imports')
231	pathlist = sys.path[:]
232	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
233
234	filelist = []
235	for path in pathlist:
236	for filename in glob.iglob(os.path.join(
237	path,
238	"G2"+prefix+"*.py")):
239	filelist.append(filename)
240	#print 'debug: found',filename
241	filelist = sorted(list(set(filelist))) # remove duplicates
242	for filename in filelist:
243	path,rootname = os.path.split(filename)
244	pkg = os.path.splitext(rootname)[0]
245	try:
246	fp = None
247	fp, fppath,desc = imp.find_module(pkg,[path,])
248	pkg = imp.load_module(pkg,fp,fppath,desc)
249	for clss in inspect.getmembers(pkg): # find classes defined in package
250	if clss[0].startswith('_'): continue
251	if inspect.isclass(clss[1]):
252	# check if we have the required methods
253	for m in 'Reader','ExtensionValidator','ContentsValidator':
254	if not hasattr(clss[1],m): break
255	if not callable(getattr(clss[1],m)): break
256	else:
257	reader = clss[1]() # create an import instance
258	readerlist.append(reader)
259	except AttributeError:
260	print 'Import_'+errprefix+': Attribute Error '+str(filename)
261	pass
262	except ImportError:
263	print 'Import_'+errprefix+': Error importing file '+str(filename)
264	pass
265	if fp: fp.close()
266
267	def OnImportGeneric(self,reader,readerlist,label,multiple=False,usedRanIdList=[]):
268	'''Used to import Phases, powder dataset or single
269	crystal datasets (structure factor tables) using reader objects
270	subclassed from :class:`GSASIIIO.ImportPhase`, :class:`GSASIIIO.ImportStructFactor`
271	or :class:`GSASIIIO.ImportPowderData`. If a reader is specified, only
272	that will be attempted, but if no reader is specified, every one
273	that is potentially compatible (by file extension) will
274	be tried on the selected file(s).
275
276	:param readerobject reader: This will be a reference to
277	a particular object to be used to read a file or None,
278	if every appropriate reader should be used.
279
280	:param list readerlist: a list of reader objects appropriate for
281	the current read attempt. At present, this will be either
282	self.ImportPhaseReaderlist, self.ImportSfactReaderlist or
283	self.ImportPowderReaderlist (defined in _init_Imports from
284	the files found in the path), but in theory this list could
285	be tailored. Used only when reader is None.
286
287	:param str label: string to place on the open file dialog:
288	Open `label` input file
289
290	:param bool multiple: True if multiple files can be selected
291	in the file dialog. False is default. At present True is used
292	only for reading of powder data.
293
294	:param list usedRanIdList: an optional list of random Ids that
295	have been used and should not be reused
296
297	:returns: a list of reader objects (rd_list) that were able
298	to read the specified file(s). This list may be empty.
299	'''
300	self.lastimport = ''
301	self.zipfile = None
302	singlereader = True
303	if reader is None:
304	singlereader = False
305	multiple = False
306	#print "use all formats"
307	choices = "any file (.)\|."
308	choices += "\|zip archive (.zip)\|*.zip"
309	extdict = {}
310	# compile a list of allowed extensions
311	for rd in readerlist:
312	fmt = rd.formatName
313	for extn in rd.extensionlist:
314	if not extdict.get(extn): extdict[extn] = []
315	extdict[extn] += [fmt,]
316	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
317	fmt = ''
318	for f in extdict[extn]:
319	if fmt != "": fmt += ', '
320	fmt += f
321	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
322	else:
323	readerlist = [reader,]
324	# compile a list of allowed extensions
325	choices = reader.formatName + " file ("
326	w = ""
327	for extn in reader.extensionlist:
328	if w != "": w += ";"
329	w += "*" + extn
330	choices += w + ")\|" + w
331	choices += "\|zip archive (.zip)\|*.zip"
332	if not reader.strictExtension:
333	choices += "\|any file (.)\|."
334	# get the file(s)
335	if multiple:
336	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
337	else:
338	mode = style=wx.OPEN \| wx.CHANGE_DIR
339	dlg = wx.FileDialog(self, message="Choose "+label+" input file",
340	defaultFile="",wildcard=choices, style=mode)
341	try:
342	if dlg.ShowModal() == wx.ID_OK:
343	if multiple:
344	filelist = dlg.GetPaths()
345	if len(filelist) == 0: return []
346	else:
347	filename = dlg.GetPath()
348	filelist = [filename,]
349	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
350	else: # cancel was pressed
351	return []
352	finally:
353	dlg.Destroy()
354	rd_list = []
355	filelist1 = []
356	for filename in filelist:
357	# is this a zip file?
358	if os.path.splitext(filename)[1].lower() == '.zip':
359	extractedfiles = G2IO.ExtractFileFromZip(
360	filename,parent=self,
361	multipleselect=True)
362	if extractedfiles is None: continue # error or Cancel
363	if extractedfiles != filename:
364	self.zipfile = filename # save zip name
365	filelist1 += extractedfiles
366	continue
367	filelist1.append(filename)
368	filelist = filelist1
369	for filename in filelist:
370	# is this a zip file?
371	if os.path.splitext(filename)[1].lower() == '.zip':
372	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
373	if extractedfile is None: continue # error or Cancel
374	if extractedfile != filename:
375	filename,self.zipfile = extractedfile,filename # now use the file that was created
376	# set what formats are compatible with this file
377	primaryReaders = []
378	secondaryReaders = []
379	for rd in readerlist:
380	flag = rd.ExtensionValidator(filename)
381	if flag is None:
382	secondaryReaders.append(rd)
383	elif flag:
384	primaryReaders.append(rd)
385	if len(secondaryReaders) + len(primaryReaders) == 0:
386	self.ErrorDialog('No Format','No matching format for file '+filename)
387	return []
388
389	fp = None
390	msg = ''
391	try:
392	fp = open(filename,'Ur')
393	if len(filelist) == 1:
394	# confirm we have the right file
395	rdmsg = 'File '+str(filename)+' begins:\n\n'
396	for i in range(3):
397	rdmsg += fp.readline()
398	rdmsg += '\n\nDo you want to read this file?'
399	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
400	rdmsg = 'File '+str(
401	filename)+' is a binary file. Do you want to read this file?'
402	result = wx.ID_NO
403	# it would be better to use something that
404	# would resize better, but this will do for now
405	dlg = wx.MessageDialog(
406	self, rdmsg,
407	'Is this the file you want?',
408	wx.YES_NO \| wx.ICON_QUESTION,
409	)
410	dlg.SetSize((700,300)) # does not resize on Mac
411	try:
412	result = dlg.ShowModal()
413	finally:
414	dlg.Destroy()
415	if result == wx.ID_NO: return []
416
417	self.lastimport = filename
418	# try the file first with Readers that specify the
419	# file's extension and later with ones that merely allow it
420	errorReport = ''
421	for rd in primaryReaders+secondaryReaders:
422	rd.ReInitialize() # purge anything from a previous read
423	fp.seek(0) # rewind
424	rd.errors = "" # clear out any old errors
425	if not rd.ContentsValidator(fp): # rejected on cursory check
426	errorReport += "\n "+rd.formatName + ' validator error'
427	if rd.errors:
428	errorReport += ': '+rd.errors
429	continue
430	repeat = True
431	rdbuffer = {} # create temporary storage for file reader
432	block = 0
433	while repeat: # loop if the reader asks for another pass on the file
434	block += 1
435	repeat = False
436	fp.seek(0) # rewind
437	rd.objname = os.path.basename(filename)
438	flag = False
439	try:
440	flag = rd.Reader(filename,fp,self,
441	buffer=rdbuffer,
442	blocknum=block,
443	usedRanIdList=usedRanIdList,
444	)
445	except rd.ImportException as detail:
446	rd.errors += "\n Read exception: "+str(detail)
447	except Exception as detail:
448	rd.errors += "\n Unhandled read exception: "+str(detail)
449	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
450	if flag: # this read succeeded
451	rd_list.append(copy.deepcopy(rd)) # save the result before it is written over
452	if rd.repeat:
453	repeat = True
454	continue
455	errorReport += '\n'+rd.formatName + ' read error'
456	if rd.errors:
457	errorReport += ': '+rd.errors
458	if rd_list: # read succeeded, was there a warning or any errors?
459	if rd.warnings:
460	self.ErrorDialog('Read Warning','The '+ rd.formatName+
461	' reader reported a warning message:\n\n'+
462	rd.warnings)
463	break # success in reading, try no further
464	else:
465	if singlereader:
466	self.ErrorDialog('Read Error','The '+ rd.formatName+
467	' reader was not able to read file '+filename+msg+
468	'\n\nError message(s):\n'+errorReport
469	)
470	else:
471	self.ErrorDialog('Read Error','No reader was able to read file '+filename+msg+
472	'\n\nError messages:\n'+errorReport
473	)
474	except:
475	import traceback
476	print traceback.format_exc()
477	self.ErrorDialog('Open Error','Unexpected error trying to open or read file '+filename)
478	if fp: fp.close()
479	return rd_list
480
481	def _Add_ImportMenu_Phase(self,parent):
482	'''configure the Import Phase menus accord to the readers found in _init_Imports
483	'''
484	submenu = wx.Menu()
485	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
486	submenu, help='Import phase data')
487	for reader in self.ImportPhaseReaderlist:
488	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
489	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
490	self.ImportMenuId[item.GetId()] = reader
491	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
492	item = submenu.Append(wx.ID_ANY,
493	help='Import phase data, use file to try to determine format',
494	kind=wx.ITEM_NORMAL,
495	text='guess format from file')
496	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
497
498	def OnImportPhase(self,event):
499	'''Called in response to an Import/Phase/... menu item
500	to read phase information.
501	dict self.ImportMenuId is used to look up the specific
502	reader item associated with the menu item, which will be
503	None for the last menu item, which is the "guess" option
504	where all appropriate formats will be tried.
505	'''
506	# look up which format was requested
507	reqrdr = self.ImportMenuId.get(event.GetId())
508
509	# make a list of phase names, ranId's and the histograms used in those phases
510	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
511	phaseNameList = usedHistograms.keys() # phase names in use
512	usedHKLFhists = [] # used single-crystal histograms
513	for p in usedHistograms:
514	for h in usedHistograms[p]:
515	if h.startswith('HKLF ') and h not in usedHKLFhists:
516	usedHKLFhists.append(h)
517	rdlist = self.OnImportGeneric(reqrdr,
518	self.ImportPhaseReaderlist,
519	'phase',usedRanIdList=phaseRIdList)
520	if len(rdlist) == 0: return
521	# for now rdlist is only expected to have one element
522	# but below will allow multiple phases to be imported
523	# if ever the import routines ever implement multiple phase reads.
524	self.CheckNotebook()
525	newPhaseList = []
526	for rd in rdlist:
527	dlg = wx.TextEntryDialog( # allow editing of phase name
528	self, 'Enter the name for the new phase',
529	'Edit phase name', rd.Phase['General']['Name'],
530	style=wx.OK)
531	dlg.CenterOnParent()
532	if dlg.ShowModal() == wx.ID_OK:
533	rd.Phase['General']['Name'] = dlg.GetValue()
534	dlg.Destroy()
535	# make new phase names unique
536	rd.Phase['General']['Name'] = G2obj.MakeUniqueLabel(rd.Phase['General']['Name'],phaseNameList)
537	PhaseName = rd.Phase['General']['Name']
538	newPhaseList.append(PhaseName)
539	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
540	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
541	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
542	else:
543	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
544	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
545	self.PatternTree.SetItemPyData(psub,rd.Phase)
546	self.PatternTree.Expand(self.root) # make sure phases are seen
547	self.PatternTree.Expand(sub)
548	self.PatternTree.Expand(psub)
549	self.PatternTree.SelectItem(psub) # show the page to complete the initialization (yuk!)
550	wx.Yield() # make sure call of GSASII.OnPatternTreeSelChanged happens before we go on
551
552	if rd.Constraints:
553	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints') # was created in CheckNotebook if needed
554	Constraints = self.PatternTree.GetItemPyData(sub)
555	# TODO: make sure that NEWVAR names are unique here?
556	for i in rd.Constraints:
557	if type(i) is dict:
558	#for j in i: print j,' --> ',i[j]
559	if '_Explain' not in Constraints: Constraints['_Explain'] = {}
560	Constraints['_Explain'].update(i)
561	continue
562	Constraints['Phase'].append(i)
563	if not newPhaseList: return # somehow, no new phases
564	# get a list of existing histograms
565	PWDRlist = []
566	HKLFlist = []
567	if self.PatternTree.GetCount():
568	item, cookie = self.PatternTree.GetFirstChild(self.root)
569	while item:
570	name = self.PatternTree.GetItemText(item)
571	if name.startswith('PWDR ') and name not in PWDRlist:
572	PWDRlist.append(name)
573	if name.startswith('HKLF ') and name not in HKLFlist:
574	HKLFlist.append(name)
575	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
576	TextList = PWDRlist + HKLFlist
577	if not len(TextList): return # no data loaded yet
578	header = 'Select histogram(s) to add to new phase(s):'
579	for phaseName in newPhaseList:
580	header += '\n '+str(phaseName)
581
582	notOK = True
583	while notOK:
584	result = G2gd.ItemSelector(TextList,self,header,header='Add histogram(s)',multiple=True)
585	if not result: return
586	# check that selected single crystal histograms are not already in use!
587	used = [TextList[i] for i in result if TextList[i] in usedHKLFhists]
588	#for i in result:
589	# if TextList[i] in usedHKLFhists: used.append(TextList[i])
590	if used:
591	msg = 'The following single crystal histogram(s) are already in use'
592	for i in used:
593	msg += '\n '+str(i)
594	msg += '\nAre you sure you want to add them to this phase? '
595	msg += 'Associating a single crystal dataset to >1 histogram is usually an error, '
596	msg += 'so No is suggested here.'
597	if self.ErrorDialog('Likely error',msg,self,wtype=wx.YES_NO) == wx.ID_YES: notOK = False
598	else:
599	notOK = False
600	# connect new phases to histograms
601	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
602	if not sub:
603	raise Exception('ERROR -- why are there no phases here?')
604	wx.BeginBusyCursor()
605	item, cookie = self.PatternTree.GetFirstChild(sub)
606	while item: # loop over (new) phases
607	phaseName = self.PatternTree.GetItemText(item)
608	data = self.PatternTree.GetItemPyData(item)
609	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
610	if phaseName not in newPhaseList: continue
611	generalData = data['General']
612	SGData = generalData['SGData']
613	UseList = data['Histograms']
614	NShkl = len(G2spc.MustrainNames(SGData))
615	NDij = len(G2spc.HStrainNames(SGData))
616	for i in result:
617	histoName = TextList[i]
618	if histoName in HKLFlist:
619	UseList[histoName] = {
620	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
621	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
622	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
623	'Eg':[1.e-10,False],
624	'Es':[1.e-10,False],
625	'Ep':[1.e-10,False]},]
626	}
627	#redo UpdateHKLFdata(histoName) here:
628	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
629	refDict,reflData = self.PatternTree.GetItemPyData(Id)
630	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
631	for iref,ref in enumerate(reflData['RefList']):
632	H = list(ref[:3])
633	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
634	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
635	elif histoName in PWDRlist:
636	UseList[histoName] = {
637	'Histogram':histoName,'Show':False,
638	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
639	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
640	[1.,1.,1.,0.,0.,0.],6*[False,]],
641	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
642	NShkl[0.01,],NShkl[False,]],
643	'HStrain':[NDij[0.0,],NDij[False,]],
644	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
645	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
646	refList = self.PatternTree.GetItemPyData(
647	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
648	refList[generalData['Name']] = []
649	else:
650	raise Exception('Unexpected histogram '+str(histoName))
651	wx.EndBusyCursor()
652	return # success
653
654	def _Add_ImportMenu_Sfact(self,parent):
655	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
656	'''
657	submenu = wx.Menu()
658	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
659	submenu, help='Import Structure Factor data')
660	for reader in self.ImportSfactReaderlist:
661	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
662	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
663	self.ImportMenuId[item.GetId()] = reader
664	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
665	item = submenu.Append(wx.ID_ANY,
666	help='Import Structure Factor, use file to try to determine format',
667	kind=wx.ITEM_NORMAL,
668	text='guess format from file')
669	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
670
671	def OnImportSfact(self,event):
672	'''Called in response to an Import/Structure Factor/... menu item
673	to read single crystal datasets.
674	dict self.ImportMenuId is used to look up the specific
675	reader item associated with the menu item, which will be
676	None for the last menu item, which is the "guess" option
677	where all appropriate formats will be tried.
678	'''
679	# get a list of existing histograms
680	HKLFlist = []
681	if self.PatternTree.GetCount():
682	item, cookie = self.PatternTree.GetFirstChild(self.root)
683	while item:
684	name = self.PatternTree.GetItemText(item)
685	if name.startswith('HKLF ') and name not in HKLFlist:
686	HKLFlist.append(name)
687	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
688	# look up which format was requested
689	reqrdr = self.ImportMenuId.get(event.GetId())
690	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
691	'Structure Factor')
692	if len(rdlist) == 0: return
693	self.CheckNotebook()
694	newHistList = []
695	for rd in rdlist:
696	HistName = rd.objname
697	if len(rdlist) <= 2:
698	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
699	self, 'Enter the name for the new Structure Factor',
700	'Edit Structure Factor name', HistName,
701	style=wx.OK)
702	dlg.CenterOnParent()
703	if dlg.ShowModal() == wx.ID_OK:
704	HistName = dlg.GetValue()
705	dlg.Destroy()
706	HistName = 'HKLF '+HistName
707	# make new histogram names unique
708	HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist)
709	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
710	if not rd.RefDict.get('FF'):
711	rd.RefDict['FF'] = [{} for i in range(len(rd.RefDict['RefList']))]
712	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
713	valuesdict = {
714	'wtFactor':1.0,
715	'Dummy':False,
716	'ranId':ran.randint(0,sys.maxint),
717	}
718	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict])
719	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
720	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
721	self.PatternTree.SetItemPyData(
722	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
723	rd.Controls)
724	self.PatternTree.SetItemPyData(
725	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
726	self.PatternTree.SelectItem(Id)
727	self.PatternTree.Expand(Id)
728	self.Sngl = Id
729	newHistList.append(HistName)
730
731	if not newHistList: return # somehow, no new histograms
732	# make a list of phase names
733	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
734	phaseNameList = usedHistograms.keys() # phase names in use
735	if not phaseNameList: return # no phases yet, nothing to do
736	header = 'Select phase(s) to add the new\nsingle crystal dataset(s) to:'
737	for Name in newHistList:
738	header += '\n '+str(Name)
739	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
740	if not result: return
741	# connect new phases to histograms
742	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
743	if not sub:
744	raise Exception('ERROR -- why are there no phases here?')
745	wx.BeginBusyCursor()
746	item, cookie = self.PatternTree.GetFirstChild(sub)
747	iph = -1
748	while item: # loop over (new) phases
749	iph += 1
750	phaseName = self.PatternTree.GetItemText(item)
751	data = self.PatternTree.GetItemPyData(item)
752	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
753	if iph not in result: continue
754	generalData = data['General']
755	SGData = generalData['SGData']
756	UseList = data['Histograms']
757	NShkl = len(G2spc.MustrainNames(SGData))
758	NDij = len(G2spc.HStrainNames(SGData))
759	for histoName in newHistList:
760	UseList[histoName] = {
761	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
762	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
763	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
764	'Eg':[1.e-10,False],
765	'Es':[1.e-10,False],
766	'Ep':[1.e-10,False]},]
767	}
768	#redo UpdateHKLFdata(histoName) here:
769	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
770	refDict,reflData = self.PatternTree.GetItemPyData(Id)
771	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
772	for iref,ref in enumerate(reflData['RefList']):
773	H = list(ref[:3])
774	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
775	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
776	wx.EndBusyCursor()
777
778	return # success
779
780	def _Add_ImportMenu_powder(self,parent):
781	'''configure the Powder Data menus accord to the readers found in _init_Imports
782	'''
783	submenu = wx.Menu()
784	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
785	submenu, help='Import Powder data')
786	for reader in self.ImportPowderReaderlist:
787	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
788	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
789	self.ImportMenuId[item.GetId()] = reader
790	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
791	item = submenu.Append(wx.ID_ANY,
792	help='Import powder data, use file to try to determine format',
793	kind=wx.ITEM_NORMAL,text='guess format from file')
794	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
795	submenu.AppendSeparator()
796	item = submenu.Append(wx.ID_ANY,
797	help='Create a powder data set entry that will be simulated',
798	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
799	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
800
801	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
802	'''Read a GSAS-II (new) instrument parameter file
803
804	:param str instfile: name of instrument parameter file
805
806	'''
807	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
808	return None
809	if not os.path.exists(instfile): # no such file
810	return None
811	File = open(instfile,'r')
812	S = File.readline()
813	if not S.startswith('#GSAS-II'): # not a valid file
814	File.close()
815	return None
816	newItems = []
817	newVals = []
818	while S:
819	if S[0] == '#':
820	S = File.readline()
821	continue
822	[item,val] = S[:-1].split(':')
823	newItems.append(item)
824	try:
825	newVals.append(float(val))
826	except ValueError:
827	newVals.append(val)
828	S = File.readline()
829	File.close()
830	# add a second MT dict here. TOF parms? (BHT)
831	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
832
833	def ReadPowderIparm(self,instfile,bank,databanks,rd):
834	'''Read a GSAS (old) instrument parameter file
835
836	:param str instfile: name of instrument parameter file
837
838	:param int bank: the bank number read in the raw data file
839
840	:param int databanks: the number of banks in the raw data file.
841	If the number of banks in the data and instrument parameter files
842	agree, then the sets of banks are assumed to match up and bank
843	is used to select the instrument parameter file. If not, the user
844	is asked to make a selection.
845
846	:param obj rd: the raw data (histogram) data object. This
847	sets rd.instbank.
848
849	'''
850	if not os.path.exists(instfile): # no such file
851	return {}
852	fp = 0
853	try:
854	fp = open(instfile,'Ur')
855	Iparm = {}
856	for S in fp:
857	Iparm[S[:12]] = S[12:-1]
858	except IOError:
859	print('Error reading file:'+str(instfile))
860	if fp:
861	fp.close()
862
863	ibanks = int(Iparm.get('INS BANK ','1').strip())
864	hType = Iparm['INS HTYPE '].strip()
865	if ibanks == 1: # there is only one bank here, return it
866	rd.instbank = 1
867	return Iparm
868	if 'PNT' in hType:
869	rd.instbank = bank
870	elif ibanks != databanks:
871	# number of banks in data and prm file not not agree, need a
872	# choice from a human here
873	choices = []
874	for i in range(1,1+ibanks):
875	choices.append('Bank '+str(i))
876	bank = rd.BlockSelector(
877	choices, self,
878	title='Select an instrument parameter bank for '+
879	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
880	'\nOr use Cancel to select from the default parameter sets',
881	header='Block Selector')
882	if bank is None: return {}
883	# pull out requested bank # bank from the data, and change the bank to 1
884	IparmS = {}
885	for key in Iparm:
886	if key[4:6] == " ":
887	IparmS[key] = Iparm[key]
888	elif int(key[4:6].strip()) == bank:
889	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
890	rd.instbank = bank
891	return IparmS
892
893	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
894	'''Open and read an instrument parameter file for a data file
895	Returns the list of parameters used in the data tree
896
897	:param obj rd: the raw data (histogram) data object.
898
899	:param str prevIparm: not used
900
901	:param str lastIparmfile: Name of last instrument parameter
902	file that was read, or a empty string.
903
904	:param str lastdatafile: Name of last data file that was read.
905
906	:returns: a list of two dicts, the first containing instrument parameters
907	and the second used for future TOF datasets (timemaps?)
908
909	'''
910	def SetPowderInstParms(Iparm, rd):
911	'''extracts values from instrument parameters in rd.instdict
912	or in array Iparm.
913	Create and return the contents of the instrument parameter tree entry.
914	'''
915	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
916	# override inst values with values read from data file
917	if rd.instdict.get('type'):
918	DataType = rd.instdict.get('type')
919	data = [DataType,]
920	instname = Iparm.get('INS 1INAME ')
921	if instname:
922	rd.Sample['InstrName'] = instname.strip()
923	if 'C' in DataType:
924	wave1 = None
925	wave2 = 0.0
926	if rd.instdict.get('wave'):
927	wl = rd.instdict.get('wave')
928	wave1 = wl[0]
929	if len(wl) > 1: wave2 = wl[1]
930	s = Iparm['INS 1 ICONS']
931	if not wave1:
932	wave1 = G2IO.sfloat(s[:10])
933	wave2 = G2IO.sfloat(s[10:20])
934	v = (wave1,wave2,
935	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
936	if not v[1]:
937	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
938	v = (v[0],v[2],v[4])
939	codes = [0,0,0,0]
940	else:
941	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
942	codes = [0,0,0,0,0,0]
943	data.extend(v)
944	v1 = Iparm['INS 1PRCF1 '].split()
945	v = Iparm['INS 1PRCF11'].split()
946	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
947	azm = float(Iparm.get('INS 1DETAZM','0.0'))
948	v = Iparm['INS 1PRCF12'].split()
949	if v1[0] == 3:
950	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
951	else:
952	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
953	codes.extend([0,0,0,0,0,0,0])
954	return [G2IO.makeInstDict(names,data,codes),{}]
955	elif 'T' in DataType:
956	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1',
957	'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
958	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
959	azm = 0.
960	if 'INS 1DETAZM' in Iparm:
961	azm = float(Iparm['INS 1DETAZM'])
962	s = Iparm['INS 1BNKPAR'].split()
963	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
964	s = Iparm['INS 1 ICONS'].split()
965	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
966	s = Iparm['INS 1PRCF1 '].split()
967	pfType = int(s[0])
968	s = Iparm['INS 1PRCF11'].split()
969	if abs(pfType) == 1:
970	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
971	s = Iparm['INS 1PRCF12'].split()
972	data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm])
973	elif abs(pfType) in [3,4,5]:
974	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
975	if abs(pfType) == 4:
976	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm])
977	else:
978	s = Iparm['INS 1PRCF12'].split()
979	data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm])
980	Inst1 = G2IO.makeInstDict(names,data,codes)
981	Inst2 = {}
982	if pfType < 0:
983	Ipab = 'INS 1PAB'+str(-pfType)
984	Npab = int(Iparm[Ipab+' '].strip())
985	Inst2['Pdabc'] = []
986	for i in range(Npab):
987	k = Ipab+str(i+1).rjust(2)
988	s = Iparm[k].split()
989	Inst2['Pdabc'].append([float(t) for t in s])
990	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
991	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
992	if 'INS 1I ITYP' in Iparm:
993	s = Iparm['INS 1I ITYP'].split()
994	Ityp = int(s[0])
995	Tminmax = [float(s[1])1000.,float(s[2])1000.]
996	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
997	if Ityp in [1,2,4]:
998	Inst2['Itype'] = Itypes[Ityp-1]
999	Inst2['Tminmax'] = Tminmax
1000	Icoeff = []
1001	Iesd = []
1002	Icovar = []
1003	for i in range(3):
1004	s = Iparm['INS 1ICOFF'+str(i+1)].split()
1005	Icoeff += [float(S) for S in s]
1006	s = Iparm['INS 1IECOF'+str(i+1)].split()
1007	Iesd += [float(S) for S in s]
1008	for i in range(8):
1009	s = Iparm['INS 1IECOR'+str(i+1)].split()
1010	Icovar += [float(S) for S in s]
1011	Inst2['Icoeff'] = Icoeff
1012	Inst2['Iesd'] = Iesd
1013	Inst2['Icovar'] = Icovar
1014	return [Inst1,Inst2]
1015
1016	# stuff we might need from the reader
1017	filename = rd.powderentry[0]
1018	bank = rd.powderentry[2]
1019	numbanks = rd.numbanks
1020	# is there an instrument parameter file defined for the current data set?
1021	if rd.instparm or (lastdatafile == filename and lastIparmfile):
1022	if rd.instparm:
1023	instfile = os.path.join(os.path.split(filename)[0],
1024	rd.instparm)
1025	else:
1026	# for multiple reads of one data file, reuse the inst parm file
1027	instfile = lastIparmfile
1028	if os.path.exists(instfile):
1029	#print 'debug: try read',instfile
1030	instParmList = self.ReadPowderInstprm(instfile)
1031	if instParmList is not None:
1032	rd.instfile = instfile
1033	rd.instmsg = 'GSAS-II file '+instfile
1034	return instParmList
1035	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1036	if Iparm:
1037	#print 'debug: success'
1038	rd.instfile = instfile
1039	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1040	return SetPowderInstParms(Iparm,rd)
1041	else:
1042	self.ErrorDialog('Open Error','Error opening instrument parameter file '
1043	+str(instfile)+' requested by file '+ filename)
1044	# is there an instrument parameter file matching the current file
1045	# with extension .inst or .prm? If so read it
1046	basename = os.path.splitext(filename)[0]
1047	for ext in '.instprm','.prm','.inst','.ins':
1048	instfile = basename + ext
1049	instParmList = self.ReadPowderInstprm(instfile)
1050	if instParmList is not None:
1051	rd.instfile = instfile
1052	rd.instmsg = 'GSAS-II file '+instfile
1053	return instParmList
1054	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1055	if Iparm:
1056	#print 'debug: success'
1057	rd.instfile = instfile
1058	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1059	return SetPowderInstParms(Iparm,rd)
1060	else:
1061	#print 'debug: open/read failed',instfile
1062	pass # fail silently
1063
1064	# did we read the data file from a zip? If so, look there for a
1065	# instrument parameter file
1066	if self.zipfile:
1067	for ext in '.instprm','.prm','.inst','.ins':
1068	instfile = G2IO.ExtractFileFromZip(
1069	self.zipfile,
1070	selection=os.path.split(basename + ext)[1],
1071	parent=self)
1072	if instfile is not None and instfile != self.zipfile:
1073	print 'debug:',instfile,'created from ',self.zipfile
1074	instParmList = self.ReadPowderInstprm(instfile)
1075	if instParmList is not None:
1076	rd.instfile = instfile
1077	rd.instmsg = 'GSAS-II file '+instfile
1078	return instParmList
1079	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1080	if Iparm:
1081	rd.instfile = instfile
1082	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1083	return SetPowderInstParms(Iparm,rd)
1084	else:
1085	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
1086	pass # fail silently
1087
1088	while True: # loop until we get a file that works or we get a cancel
1089	instfile = ''
1090	dlg = wx.FileDialog(
1091	self,
1092	'Choose inst. param file for "'
1093	+rd.idstring
1094	+'" (or Cancel for default)',
1095	'.', '',
1096	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
1097	'GSAS-II iparm file (.instprm)\|.instprm\|'
1098	'All files (.)\|.',
1099	wx.OPEN\|wx.CHANGE_DIR)
1100	if os.path.exists(lastIparmfile):
1101	dlg.SetFilename(lastIparmfile)
1102	if dlg.ShowModal() == wx.ID_OK:
1103	instfile = dlg.GetPath()
1104	dlg.Destroy()
1105	if not instfile: break
1106	instParmList = self.ReadPowderInstprm(instfile)
1107	if instParmList is not None:
1108	rd.instfile = instfile
1109	rd.instmsg = 'GSAS-II file '+instfile
1110	return instParmList
1111	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1112	if Iparm:
1113	#print 'debug: success with',instfile
1114	rd.instfile = instfile
1115	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1116	return SetPowderInstParms(Iparm,rd)
1117	else:
1118	self.ErrorDialog('Read Error',
1119	'Error opening/reading file '+str(instfile))
1120
1121	# still no success: offer user choice of defaults
1122	while True: # loop until we get a choice
1123	choices = []
1124	head = 'Select from default instrument parameters for '+rd.idstring
1125
1126	for l in rd.defaultIparm_lbl:
1127	choices.append('Defaults for '+l)
1128	res = rd.BlockSelector(
1129	choices,
1130	ParentFrame=self,
1131	title=head,
1132	header='Select default inst parms',
1133	useCancel=False)
1134	if res is None: continue
1135	rd.instfile = ''
1136	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
1137	return SetPowderInstParms(rd.defaultIparms[res],rd)
1138
1139	def OnImportPowder(self,event):
1140	'''Called in response to an Import/Powder Data/... menu item
1141	to read a powder diffraction data set.
1142	dict self.ImportMenuId is used to look up the specific
1143	reader item associated with the menu item, which will be
1144	None for the last menu item, which is the "guess" option
1145	where all appropriate formats will be tried.
1146
1147	Also reads an instrument parameter file for each dataset.
1148	'''
1149	# get a list of existing histograms
1150	PWDRlist = []
1151	if self.PatternTree.GetCount():
1152	item, cookie = self.PatternTree.GetFirstChild(self.root)
1153	while item:
1154	name = self.PatternTree.GetItemText(item)
1155	if name.startswith('PWDR ') and name not in PWDRlist:
1156	PWDRlist.append(name)
1157	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1158	# look up which format was requested
1159	reqrdr = self.ImportMenuId.get(event.GetId())
1160	rdlist = self.OnImportGeneric(
1161	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
1162	if len(rdlist) == 0: return
1163	self.CheckNotebook()
1164	Iparm = None
1165	lastIparmfile = ''
1166	lastdatafile = ''
1167	newHistList = []
1168	for rd in rdlist:
1169	# get instrument parameters for each dataset
1170	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1171	if rd.repeat_instparm:
1172	lastIparmfile = rd.instfile
1173	lastdatafile = rd.powderentry[0]
1174	HistName = rd.idstring
1175	HistName = 'PWDR '+HistName
1176	# make new histogram names unique
1177	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)
1178	print 'Read powder data '+str(HistName)+ \
1179	' from file '+str(self.lastimport) + \
1180	' with parameters from '+str(rd.instmsg)
1181	# data are read, now store them in the tree
1182	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1183	if 'T' in Iparm1['Type'][0]:
1184	if not rd.clockWd and rd.GSAS:
1185	rd.powderdata[0] *= 100. #put back the CW centideg correction
1186	cw = np.diff(rd.powderdata[0])
1187	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1188	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1189	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1190	if 'Itype' in Iparm2:
1191	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1192	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1193	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1194	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1195	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1196	var = 1./rd.powderdata[2][Ibeg:Ifin]
1197	var += WYIrd.powderdata[1]*2
1198	var /= YI**2
1199	rd.powderdata[2] = 1./var
1200	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1201	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1202	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1203	Tmin = min(rd.powderdata[0])
1204	Tmax = max(rd.powderdata[0])
1205	valuesdict = {
1206	'wtFactor':1.0,
1207	'Dummy':False,
1208	'ranId':ran.randint(0,sys.maxint),
1209	}
1210	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1211	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1212	self.PatternTree.SetItemPyData(
1213	self.PatternTree.AppendItem(Id,text='Comments'),
1214	rd.comments)
1215	self.PatternTree.SetItemPyData(
1216	self.PatternTree.AppendItem(Id,text='Limits'),
1217	[(Tmin,Tmax),[Tmin,Tmax]])
1218	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1219	self.PatternTree.SetItemPyData(
1220	self.PatternTree.AppendItem(Id,text='Background'),
1221	[['chebyschev',True,3,1.0,0.0,0.0],
1222	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1223	self.PatternTree.SetItemPyData(
1224	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1225	[Iparm1,Iparm2])
1226	self.PatternTree.SetItemPyData(
1227	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1228	rd.Sample)
1229	self.PatternTree.SetItemPyData(
1230	self.PatternTree.AppendItem(Id,text='Peak List')
1231	,[])
1232	self.PatternTree.SetItemPyData(
1233	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1234	[])
1235	self.PatternTree.SetItemPyData(
1236	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1237	[])
1238	self.PatternTree.SetItemPyData(
1239	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1240	{})
1241	self.PatternTree.Expand(Id)
1242	self.PatternTree.SelectItem(Id)
1243	newHistList.append(HistName)
1244
1245	if not newHistList: return # somehow, no new histograms
1246	# make a list of phase names
1247	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1248	phaseNameList = usedHistograms.keys() # phase names in use
1249	if not phaseNameList: return # no phases yet, nothing to do
1250	header = 'Select phase(s) to add the new\npowder dataset(s) to:'
1251	for Name in newHistList:
1252	header += '\n '+str(Name)
1253
1254	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1255	if not result: return
1256	# connect new phases to histograms
1257	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1258	if not sub:
1259	raise Exception('ERROR -- why are there no phases here?')
1260	item, cookie = self.PatternTree.GetFirstChild(sub)
1261	iph = -1
1262	while item: # loop over (new) phases
1263	iph += 1
1264	phaseName = self.PatternTree.GetItemText(item)
1265	data = self.PatternTree.GetItemPyData(item)
1266	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1267	if iph not in result: continue
1268	generalData = data['General']
1269	SGData = generalData['SGData']
1270	UseList = data['Histograms']
1271	NShkl = len(G2spc.MustrainNames(SGData))
1272	NDij = len(G2spc.HStrainNames(SGData))
1273	for histoName in newHistList:
1274	UseList[histoName] = {
1275	'Histogram':histoName,'Show':False,
1276	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1277	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1278	[1.,1.,1.,0.,0.,0.],6*[False,]],
1279	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1280	NShkl[0.01,],NShkl[False,]],
1281	'HStrain':[NDij[0.0,],NDij[False,]],
1282	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1283	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
1284	refList = self.PatternTree.GetItemPyData(
1285	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1286	refList[generalData['Name']] = []
1287	return # success
1288
1289	def OnDummyPowder(self,event):
1290	'''Called in response to Import/Powder Data/Simulate menu item
1291	to create a Dummy powder diffraction data set.
1292
1293	Reads an instrument parameter file and then gets input from the user
1294	'''
1295	# get a list of existing histograms
1296	PWDRlist = []
1297	if self.PatternTree.GetCount():
1298	item, cookie = self.PatternTree.GetFirstChild(self.root)
1299	while item:
1300	name = self.PatternTree.GetItemText(item)
1301	if name.startswith('PWDR ') and name not in PWDRlist:
1302	PWDRlist.append(name)
1303	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1304	# Initialize a base class reader
1305	rd = G2IO.ImportPowderData(
1306	extensionlist=tuple(),
1307	strictExtension=False,
1308	formatName = 'Simulate dataset',
1309	longFormatName = 'Compute a simulated pattern')
1310	rd.powderentry[0] = '' # no filename
1311	# #self.powderentry[1] = pos # bank offset (N/A here)
1312	rd.powderentry[2] = 1 # only one bank
1313	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1314	self.CheckNotebook()
1315	Iparm = None
1316	lastIparmfile = ''
1317	lastdatafile = ''
1318	self.zipfile = None
1319	# get instrument parameters for it
1320	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1321	if 'T' in Iparm1['Type'][0]:
1322	print('TOF simulation not supported yet')
1323	return False
1324	else:
1325	# need to get name, 2theta start, end, step
1326	rd.idstring = ' CW'
1327	if 'X' in Iparm1['Type'][0]:
1328	rd.idstring = 'CW x-ray simulation'
1329	else:
1330	rd.idstring = 'CW neutron simulation'
1331	# base initial range on wavelength
1332	wave = Iparm1.get('Lam')
1333	if wave:
1334	wave = wave[0]
1335	else:
1336	wave = Iparm1.get('Lam1')
1337	if wave:
1338	wave = wave[0]
1339	N = 0
1340	while (N < 3): # insist on a dataset with a few points
1341	names = ('dataset name', 'start angle', 'end angle', 'step size')
1342	if not wave or wave < 1.0:
1343	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1344	else:
1345	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1346	dlg = G2gd.ScrolledMultiEditor(
1347	self,[inp] * len(inp),range(len(inp)),names,
1348	header='Enter simulation name and range',
1349	minvals=(None,0.001,0.001,0.0001),
1350	maxvals=(None,180.,180.,.1),
1351	sizevals=((225,-1),)
1352	)
1353	dlg.CenterOnParent()
1354	if dlg.ShowModal() == wx.ID_OK:
1355	if inp[1] > inp[2]:
1356	end,start,step = inp[1:]
1357	else:
1358	start,end,step = inp[1:]
1359	step = abs(step)
1360	else:
1361	return False
1362	N = int((end-start)/step)+1
1363	x = np.linspace(start,end,N,True)
1364	N = len(x)
1365	rd.powderdata = [
1366	np.array(x), # x-axis values
1367	np.zeros_like(x), # powder pattern intensities
1368	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1369	np.zeros_like(x), # calc. intensities (zero)
1370	np.zeros_like(x), # calc. background (zero)
1371	np.zeros_like(x), # obs-calc profiles
1372	]
1373	Tmin = rd.powderdata[0][0]
1374	Tmax = rd.powderdata[0][-1]
1375	# data are read, now store them in the tree
1376	HistName = inp[0]
1377	HistName = 'PWDR '+HistName
1378	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique
1379	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1380	valuesdict = {
1381	'wtFactor':1.0,
1382	'Dummy':True,
1383	'ranId':ran.randint(0,sys.maxint),
1384	}
1385	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1386	self.PatternTree.SetItemPyData(
1387	self.PatternTree.AppendItem(Id,text='Comments'),
1388	rd.comments)
1389	self.PatternTree.SetItemPyData(
1390	self.PatternTree.AppendItem(Id,text='Limits'),
1391	[(Tmin,Tmax),[Tmin,Tmax]])
1392	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1393	self.PatternTree.SetItemPyData(
1394	self.PatternTree.AppendItem(Id,text='Background'),
1395	[['chebyschev',True,3,1.0,0.0,0.0],
1396	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1397	self.PatternTree.SetItemPyData(
1398	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1399	[Iparm1,Iparm2])
1400	self.PatternTree.SetItemPyData(
1401	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1402	rd.Sample)
1403	self.PatternTree.SetItemPyData(
1404	self.PatternTree.AppendItem(Id,text='Peak List')
1405	,[])
1406	self.PatternTree.SetItemPyData(
1407	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1408	[])
1409	self.PatternTree.SetItemPyData(
1410	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1411	[])
1412	self.PatternTree.SetItemPyData(
1413	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1414	{})
1415	self.PatternTree.Expand(Id)
1416	self.PatternTree.SelectItem(Id)
1417	print('Added simulation powder data '+str(HistName)+
1418	' with parameters from '+str(rd.instmsg))
1419
1420	# make a list of phase names
1421	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1422	phaseNameList = usedHistograms.keys() # phase names in use
1423	if not phaseNameList: return # no phases yet, nothing to do
1424	header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:'
1425	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1426	if not result: return
1427	# connect new phases to histograms
1428	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1429	if not sub:
1430	raise Exception('ERROR -- why are there no phases here?')
1431	item, cookie = self.PatternTree.GetFirstChild(sub)
1432	iph = -1
1433	while item: # loop over (new) phases
1434	iph += 1
1435	phaseName = self.PatternTree.GetItemText(item)
1436	data = self.PatternTree.GetItemPyData(item)
1437	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1438	if iph not in result: continue
1439	generalData = data['General']
1440	SGData = generalData['SGData']
1441	UseList = data['Histograms']
1442	NShkl = len(G2spc.MustrainNames(SGData))
1443	NDij = len(G2spc.HStrainNames(SGData))
1444	UseList[HistName] = {
1445	'Histogram':HistName,'Show':False,
1446	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1447	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1448	[1.,1.,1.,0.,0.,0.],6*[False,]],
1449	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1450	NShkl[0.01,],NShkl[False,]],
1451	'HStrain':[NDij[0.0,],NDij[False,]],
1452	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1453	Id = G2gd.GetPatternTreeItemId(self,self.root,HistName)
1454	refList = self.PatternTree.GetItemPyData(
1455	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1456	refList[generalData['Name']] = []
1457	return # success
1458
1459	def _Add_ImportMenu_smallangle(self,parent):
1460	'''configure the Small Angle Data menus accord to the readers found in _init_Imports
1461	'''
1462	submenu = wx.Menu()
1463	item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data',
1464	submenu, help='Import small angle data')
1465	for reader in self.ImportSmallAngleReaderlist:
1466	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
1467	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
1468	self.ImportMenuId[item.GetId()] = reader
1469	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1470	item = submenu.Append(wx.ID_ANY,
1471	help='Import small angle data, use file to try to determine format',
1472	kind=wx.ITEM_NORMAL,text='guess format from file')
1473	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1474
1475
1476	def OnImportSmallAngle(self,event):
1477	'''Called in response to an Import/Small Angle Data/... menu item
1478	to read a small angle diffraction data set.
1479	dict self.ImportMenuId is used to look up the specific
1480	reader item associated with the menu item, which will be
1481	None for the last menu item, which is the "guess" option
1482	where all appropriate formats will be tried.
1483
1484	'''
1485
1486	def GetSASDIparm(reader):
1487	parm = reader.instdict
1488	Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'],
1489	parm['wave'],0],'Azimuth':[0.,0.,0]}
1490	return Iparm,{}
1491
1492	# get a list of existing histograms
1493	SASDlist = []
1494	if self.PatternTree.GetCount():
1495	item, cookie = self.PatternTree.GetFirstChild(self.root)
1496	while item:
1497	name = self.PatternTree.GetItemText(item)
1498	if name.startswith('SASD ') and name not in SASDlist:
1499	SASDlist.append(name)
1500	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1501	# look up which format was requested
1502	reqrdr = self.ImportMenuId.get(event.GetId())
1503	rdlist = self.OnImportGeneric(
1504	reqrdr,self.ImportSmallAngleReaderlist,'Small Angle Data',multiple=True)
1505	if len(rdlist) == 0: return
1506	self.CheckNotebook()
1507	Iparm = None
1508	lastdatafile = ''
1509	newHistList = []
1510	for rd in rdlist:
1511	lastdatafile = rd.smallangleentry[0]
1512	HistName = rd.idstring
1513	HistName = 'SASD '+HistName
1514	# make new histogram names unique
1515	HistName = G2obj.MakeUniqueLabel(HistName,SASDlist)
1516	print 'Read small angle data '+str(HistName)+ \
1517	' from file '+str(self.lastimport)
1518	# data are read, now store them in the tree
1519	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1520	Iparm1,Iparm2 = GetSASDIparm(rd)
1521	# if 'T' in Iparm1['Type'][0]:
1522	# if not rd.clockWd and rd.GSAS:
1523	# rd.powderdata[0] *= 100. #put back the CW centideg correction
1524	# cw = np.diff(rd.powderdata[0])
1525	# rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1526	# rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1527	# rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1528	# if 'Itype' in Iparm2:
1529	# Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1530	# Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1531	# rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1532	# YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1533	# rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1534	# var = 1./rd.powderdata[2][Ibeg:Ifin]
1535	# var += WYIrd.powderdata[1]*2
1536	# var /= YI**2
1537	# rd.powderdata[2] = 1./var
1538	# rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1539	# rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1540	# rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1541	Tmin = min(rd.smallangledata[0])
1542	Tmax = max(rd.smallangledata[0])
1543	valuesdict = {
1544	'wtFactor':1.0,
1545	'Dummy':False,
1546	'ranId':ran.randint(0,sys.maxint),
1547	}
1548	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1549	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.smallangledata])
1550	self.PatternTree.SetItemPyData(
1551	self.PatternTree.AppendItem(Id,text='Comments'),
1552	rd.comments)
1553	self.PatternTree.SetItemPyData(
1554	self.PatternTree.AppendItem(Id,text='Limits'),
1555	[(Tmin,Tmax),[Tmin,Tmax]])
1556	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1557	self.PatternTree.SetItemPyData(
1558	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1559	[Iparm1,Iparm2])
1560	self.PatternTree.SetItemPyData(
1561	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1562	rd.Sample)
1563	self.PatternTree.SetItemPyData(
1564	self.PatternTree.AppendItem(Id,text='Models'),
1565	{}) #Fill in defaults here
1566	self.PatternTree.Expand(Id)
1567	self.PatternTree.SelectItem(Id)
1568	newHistList.append(HistName)
1569
1570	if not newHistList: return # somehow, no new histograms
1571	return # success
1572
1573	def _init_Exports(self,menu):
1574	'''Find exporter routines and add them into menus
1575	'''
1576	# set up the top-level menus
1577	projectmenu = wx.Menu()
1578	item = menu.AppendMenu(
1579	wx.ID_ANY, 'Entire project as',
1580	projectmenu, help='Export entire project')
1581
1582	phasemenu = wx.Menu()
1583	item = menu.AppendMenu(
1584	wx.ID_ANY, 'Phase as',
1585	phasemenu, help='Export phase or sometimes phases')
1586
1587	powdermenu = wx.Menu()
1588	item = menu.AppendMenu(
1589	wx.ID_ANY, 'Powder data as',
1590	powdermenu, help='Export powder diffraction histogram(s)')
1591
1592	singlemenu = wx.Menu()
1593	item = menu.AppendMenu(
1594	wx.ID_ANY, 'Single crystal data as',
1595	singlemenu, help='Export single crystal histogram(s)')
1596
1597	imagemenu = wx.Menu()
1598	item = menu.AppendMenu(
1599	wx.ID_ANY, 'Image data as',
1600	imagemenu, help='Export powder image(s) data')
1601
1602	mapmenu = wx.Menu()
1603	item = menu.AppendMenu(
1604	wx.ID_ANY, 'Maps as',
1605	mapmenu, help='Export density map(s)')
1606
1607	# pdfmenu = wx.Menu()
1608	# item = menu.AppendMenu(
1609	# wx.ID_ANY, 'PDFs as',
1610	# pdfmenu, help='Export pair distribution function(s)')
1611
1612	# find all the exporter files
1613	pathlist = sys.path
1614	filelist = []
1615	for path in pathlist:
1616	for filename in glob.iglob(os.path.join(
1617	path,
1618	"G2export*.py")):
1619	filelist.append(filename)
1620	filelist = sorted(list(set(filelist))) # remove duplicates
1621	exporterlist = []
1622	# go through the routines and import them, saving objects that
1623	# have export routines (method Exporter)
1624	for filename in filelist:
1625	path,rootname = os.path.split(filename)
1626	pkg = os.path.splitext(rootname)[0]
1627	try:
1628	fp = None
1629	fp, fppath,desc = imp.find_module(pkg,[path,])
1630	pkg = imp.load_module(pkg,fp,fppath,desc)
1631	for clss in inspect.getmembers(pkg): # find classes defined in package
1632	if clss[0].startswith('_'): continue
1633	if inspect.isclass(clss[1]):
1634	# check if we have the required methods
1635	for m in 'Exporter','loadParmDict':
1636	if not hasattr(clss[1],m): break
1637	if not callable(getattr(clss[1],m)): break
1638	else:
1639	exporter = clss[1](self) # create an export instance
1640	exporterlist.append(exporter)
1641	except AttributeError:
1642	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1643	pass
1644	except ImportError:
1645	print 'Import_'+errprefix+': Error importing file'+str(filename)
1646	pass
1647	if fp: fp.close()
1648	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1649	for obj in exporterlist:
1650	#print 'exporter',obj
1651	for typ in obj.exporttype:
1652	if typ == "project":
1653	submenu = projectmenu
1654	elif typ == "phase":
1655	submenu = phasemenu
1656	elif typ == "powder":
1657	submenu = powdermenu
1658	elif typ == "single":
1659	submenu = singlemenu
1660	elif typ == "image":
1661	submenu = imagemenu
1662	elif typ == "map":
1663	submenu = mapmenu
1664	# elif typ == "pdf":
1665	# submenu = pdfmenu
1666	else:
1667	print("Error, unknown type in "+str(obj))
1668	break
1669	item = submenu.Append(
1670	wx.ID_ANY,
1671	help=obj.longFormatName,
1672	kind=wx.ITEM_NORMAL,
1673	text=obj.formatName)
1674	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1675	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1676	#code to debug an Exporter. much is hard-coded below, but code is reloaded before
1677	# each use allowing faster development
1678	# def DebugExport(event):
1679	# print 'start reload'
1680	# reload(G2IO)
1681	# import G2export_ASCIImap as dev
1682	# reload(dev)
1683	# dev.ExportMapASCII(self).Exporter(event)
1684	# item = menu.Append(
1685	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1686	# help="debug exporter",text="test Export")
1687	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
1688	# #self.ExportLookup[item.GetId()] = 'image'
1689	# self.ExportLookup[item.GetId()] = 'map'
1690
1691	def _Add_ExportMenuItems(self,parent):
1692	item = parent.Append(
1693	help='Select PWDR item to enable',id=wx.ID_ANY,
1694	kind=wx.ITEM_NORMAL,
1695	text='Export Powder Patterns...')
1696	self.ExportPattern.append(item)
1697	item.Enable(False)
1698	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1699
1700	item = parent.Append(
1701	help='',id=wx.ID_ANY,
1702	kind=wx.ITEM_NORMAL,
1703	text='Export All Peak Lists...')
1704	self.ExportPeakList.append(item)
1705	item.Enable(True)
1706	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1707
1708	item = parent.Append(
1709	help='',id=wx.ID_ANY,
1710	kind=wx.ITEM_NORMAL,
1711	text='Export HKLs...')
1712	self.ExportHKL.append(item)
1713	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1714
1715	item = parent.Append(
1716	help='Select PDF item to enable',
1717	id=wx.ID_ANY,
1718	kind=wx.ITEM_NORMAL,
1719	text='Export PDF...')
1720	self.ExportPDF.append(item)
1721	item.Enable(False)
1722	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1723
1724	def FillMainMenu(self,menubar):
1725	'''Define contents of the main GSAS-II menu for the (main) data tree window
1726	in the mac, used also for the data item windows as well.
1727	'''
1728	File = wx.Menu(title='')
1729	menubar.Append(menu=File, title='&File')
1730	self._Add_FileMenuItems(File)
1731	Data = wx.Menu(title='')
1732	menubar.Append(menu=Data, title='Data')
1733	self._Add_DataMenuItems(Data)
1734	Calculate = wx.Menu(title='')
1735	menubar.Append(menu=Calculate, title='&Calculate')
1736	self._Add_CalculateMenuItems(Calculate)
1737	Import = wx.Menu(title='')
1738	menubar.Append(menu=Import, title='Import')
1739	self._Add_ImportMenu_Phase(Import)
1740	self._Add_ImportMenu_powder(Import)
1741	self._Add_ImportMenu_Sfact(Import)
1742	self._Add_ImportMenu_smallangle(Import)
1743	#======================================================================
1744	# Code to help develop/debug an importer, much is hard-coded below
1745	# but module is reloaded before each use, allowing faster testing
1746	# def DebugImport(event):
1747	# print 'start reload'
1748	# import G2phase_ISO as dev
1749	# reload(dev)
1750	# rd = dev.ISODISTORTPhaseReader()
1751	# self.ImportMenuId[event.GetId()] = rd
1752	# self.OnImportPhase(event)
1753	# or ----------------------------------------------------------------------
1754	#self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader')
1755	# special debug code
1756	# or ----------------------------------------------------------------------
1757	# filename = '/Users/toby/projects/branton/subgroup_cif.txt'
1758	# fp = open(filename,'Ur')
1759	# if not rd.ContentsValidator(fp):
1760	# print 'not validated'
1761	# # make a list of used phase ranId's
1762	# phaseRIdList = []
1763	# sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1764	# if sub:
1765	# item, cookie = self.PatternTree.GetFirstChild(sub)
1766	# while item:
1767	# phaseName = self.PatternTree.GetItemText(item)
1768	# ranId = self.PatternTree.GetItemPyData(item).get('ranId')
1769	# if ranId: phaseRIdList.append(ranId)
1770	# item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1771	# if rd.Reader(filename,fp,usedRanIdList=phaseRIdList):
1772	# print 'read OK'
1773	# item = Import.Append(
1774	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1775	# help="debug importer",text="test importer")
1776	# self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId())
1777	#======================================================================
1778	self.ExportMenu = wx.Menu(title='')
1779	menubar.Append(menu=self.ExportMenu, title='Export')
1780	self._init_Exports(self.ExportMenu)
1781	self._Add_ExportMenuItems(self.ExportMenu)
1782	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1783	morehelpitems=[('&Tutorials','Tutorials')])
1784	menubar.Append(menu=HelpMenu,title='&Help')
1785
1786	def _init_ctrls(self, parent):
1787	wx.Frame.__init__(self, name='GSASII', parent=parent,
1788	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1789	clientSize = wx.ClientDisplayRect()
1790	Size = self.GetSize()
1791	xPos = clientSize[2]-Size[0]
1792	self.SetPosition(wx.Point(xPos,clientSize[1]))
1793	self._init_Imports()
1794	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1795	self.MakePDF = []
1796	self.Refine = []
1797	self.SeqRefine = []
1798	self.ExportPattern = []
1799	self.ExportPeakList = []
1800	self.ExportHKL = []
1801	self.ExportPDF = []
1802	self.ExportPhase = []
1803	self.ExportCIF = []
1804	#
1805	self.GSASIIMenu = wx.MenuBar()
1806	self.FillMainMenu(self.GSASIIMenu)
1807	self.SetMenuBar(self.GSASIIMenu)
1808	self.Bind(wx.EVT_SIZE, self.OnSize)
1809	self.CreateStatusBar()
1810	self.mainPanel = wx.Panel(self,-1)
1811
1812	wxID_PATTERNTREE = wx.NewId()
1813	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1814	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1815	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1816	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1817	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1818	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1819	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1820	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1821	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1822	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1823	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1824	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1825	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1826
1827	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1828	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1829	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1830	plotFrame.Show()
1831
1832	self.dataDisplay = None
1833
1834	def __init__(self, parent):
1835	self.ExportLookup = {}
1836	self._init_ctrls(parent)
1837	self.Image = wx.Image(
1838	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1839	wx.BITMAP_TYPE_ICO)
1840	if "wxMSW" in wx.PlatformInfo:
1841	img = self.Image.Scale(16, 16).ConvertToBitmap()
1842	elif "wxGTK" in wx.PlatformInfo:
1843	img = self.Image.Scale(22, 22).ConvertToBitmap()
1844	else:
1845	img = self.Image.ConvertToBitmap()
1846	self.SetIcon(wx.IconFromBitmap(img))
1847	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1848	# various defaults
1849	self.oldFocus = None
1850	self.GSASprojectfile = ''
1851	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1852	self.undofile = ''
1853	self.TreeItemDelete = False
1854	self.Offset = [0.0,0.0]
1855	self.delOffset = .02
1856	self.refOffset = -100.0
1857	self.refDelt = .01
1858	self.Weight = False
1859	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1860	self.IfPlot = False
1861	self.PatternId = 0
1862	self.PickId = 0
1863	self.PeakTable = []
1864	self.LimitsTable = []
1865	self.HKL = []
1866	self.Lines = []
1867	self.itemPicked = None
1868	self.dataFrame = None
1869	self.Interpolate = 'nearest'
1870	self.ContourColor = 'Paired'
1871	self.VcovColor = 'RdYlGn'
1872	self.RamaColor = 'Blues'
1873	self.Projection = 'equal area'
1874	self.logPlot = False
1875	self.qPlot = False
1876	self.sqPlot = False
1877	self.ErrorBars = False
1878	self.Contour = False
1879	self.Legend = False
1880	self.SinglePlot = False
1881	self.SubBack = False
1882	self.plotView = 0
1883	self.Image = 0
1884	self.oldImagefile = ''
1885	self.ImageZ = []
1886	self.Integrate = 0
1887	self.imageDefault = {}
1888	self.Sngl = 0
1889	self.ifGetRing = False
1890	self.MaskKey = '' #trigger for making image masks
1891	self.StrainKey = '' #ditto for new strain d-zeros
1892	arg = sys.argv
1893	if len(arg) > 1:
1894	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1895	self.dirname = os.path.dirname(arg[1])
1896	if self.dirname: os.chdir(self.dirname)
1897	try:
1898	G2IO.ProjFileOpen(self)
1899	self.PatternTree.Expand(self.root)
1900	for item in self.Refine: item.Enable(True)
1901	for item in self.SeqRefine: item.Enable(True)
1902	except:
1903	print 'Error opening file',arg[1]
1904
1905	def OnSize(self,event):
1906	'Called when the main window is resized. Not sure why'
1907	w,h = self.GetClientSizeTuple()
1908	self.mainPanel.SetSize(wx.Size(w,h))
1909	self.PatternTree.SetSize(wx.Size(w,h))
1910
1911	def OnPatternTreeSelChanged(self, event):
1912	'''Called when a data tree item is selected'''
1913	if self.TreeItemDelete:
1914	self.TreeItemDelete = False
1915	else:
1916	pltNum = self.G2plotNB.nb.GetSelection()
1917	if pltNum >= 0: #to avoid the startup with no plot!
1918	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1919	pltPlot = pltPage.figure
1920	item = event.GetItem()
1921	G2gd.MovePatternTreeToGrid(self,item)
1922	if self.oldFocus:
1923	self.oldFocus.SetFocus()
1924
1925	def OnPatternTreeItemCollapsed(self, event):
1926	'Called when a tree item is collapsed'
1927	event.Skip()
1928
1929	def OnPatternTreeItemExpanded(self, event):
1930	'Called when a tree item is expanded'
1931	event.Skip()
1932
1933	def OnPatternTreeItemDelete(self, event):
1934	'Called when a tree item is deleted -- not sure what this does'
1935	self.TreeItemDelete = True
1936
1937	def OnPatternTreeItemActivated(self, event):
1938	'Called when a tree item is activated'
1939	event.Skip()
1940
1941	def OnPatternTreeKeyDown(self,event):
1942	'Not sure what this does'
1943	key = event.GetKeyCode()
1944	item = self.PickId
1945	if type(item) is int: return # is this the toplevel in tree?
1946	if key == wx.WXK_UP:
1947	self.oldFocus = wx.Window.FindFocus()
1948	self.PatternTree.GetPrevSibling(item)
1949	elif key == wx.WXK_DOWN:
1950	self.oldFocus = wx.Window.FindFocus()
1951	self.PatternTree.GetNextSibling(item)
1952
1953	def OnReadPowderPeaks(self,event):
1954	'Bound to menu Data/Read Powder Peaks -- still needed?'
1955	Cuka = 1.54052
1956	self.CheckNotebook()
1957	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1958	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1959	try:
1960	if dlg.ShowModal() == wx.ID_OK:
1961	self.HKL = []
1962	self.powderfile = dlg.GetPath()
1963	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1964	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1965	data = ['PKS',Cuka,0.0]
1966	names = ['Type','Lam','Zero']
1967	codes = [0,0,0]
1968	inst = [G2IO.makeInstDict(names,data,codes),{}]
1969	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1970	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1971	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1972	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1973	self.PatternTree.Expand(Id)
1974	self.PatternTree.SelectItem(Id)
1975	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1976	finally:
1977	dlg.Destroy()
1978
1979	def OnImageRead(self,event):
1980	'Called to read in an image in any known format'
1981	self.CheckNotebook()
1982	dlg = wx.FileDialog(
1983	self, 'Choose image files', '.', '',
1984	'Any image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;*.G2img)\|'
1985	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.zip\|'
1986	'European detector file (.edf)\|.edf\|'
1987	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1988	'MAR file (.mar)\|.mar\|'
1989	'GE Image (.avg;.sum)\|.avg;.sum\|'
1990	'ADSC Image (.img)\|.img\|'
1991	'GSAS-II Image (.G2img)\|.G2img\|'
1992	'Zip archive (.zip)\|.zip\|'
1993	'All files (.)\|.',
1994	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1995	try:
1996	if dlg.ShowModal() == wx.ID_OK:
1997	imagefiles = dlg.GetPaths()
1998	imagefiles.sort()
1999	for imagefile in imagefiles:
2000	# if a zip file, open and extract
2001	if os.path.splitext(imagefile)[1].lower() == '.zip':
2002	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
2003	if extractedfile is not None and extractedfile != imagefile:
2004	imagefile = extractedfile
2005	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
2006	if Comments:
2007	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
2008	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2009	Imax = np.amax(Image)
2010	Imin = max(0.0,np.amin(Image)) #force positive
2011	if self.imageDefault:
2012	Data = copy.copy(self.imageDefault)
2013	Data['showLines'] = True
2014	Data['ring'] = []
2015	Data['rings'] = []
2016	Data['cutoff'] = 10
2017	Data['pixLimit'] = 20
2018	Data['edgemin'] = 100000000
2019	Data['calibdmin'] = 0.5
2020	Data['calibskip'] = 0
2021	Data['ellipses'] = []
2022	Data['calibrant'] = ''
2023	Data['GonioAngles'] = [0.,0.,0.]
2024	Data['DetDepth'] = 0.
2025	Data['DetDepthRef'] = False
2026	else:
2027	Data['type'] = 'PWDR'
2028	Data['color'] = 'Paired'
2029	Data['tilt'] = 0.0
2030	Data['rotation'] = 0.0
2031	Data['showLines'] = False
2032	Data['ring'] = []
2033	Data['rings'] = []
2034	Data['cutoff'] = 10
2035	Data['pixLimit'] = 20
2036	Data['calibdmin'] = 0.5
2037	Data['calibskip'] = 0
2038	Data['edgemin'] = 100000000
2039	Data['ellipses'] = []
2040	Data['GonioAngles'] = [0.,0.,0.]
2041	Data['DetDepth'] = 0.
2042	Data['DetDepthRef'] = False
2043	Data['calibrant'] = ''
2044	Data['IOtth'] = [2.0,5.0]
2045	Data['LRazimuth'] = [135,225]
2046	Data['azmthOff'] = 0.0
2047	Data['outChannels'] = 2500
2048	Data['outAzimuths'] = 1
2049	Data['centerAzm'] = False
2050	Data['fullIntegrate'] = False
2051	Data['setRings'] = False
2052	Data['background image'] = ['',1.0]
2053	Data['setDefault'] = False
2054	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2055	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2056	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2057	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2058	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
2059	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
2060	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
2061	self.PickId = Id
2062	self.Image = Id
2063	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2064	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
2065	finally:
2066	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
2067	os.chdir(path)
2068	dlg.Destroy()
2069
2070	def CheckNotebook(self):
2071	'''Make sure the data tree has the minimally expected controls.
2072	(BHT) correct?
2073	'''
2074	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
2075	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
2076	self.PatternTree.SetItemPyData(sub,[''])
2077	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
2078	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
2079	self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls))
2080	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
2081	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
2082	self.PatternTree.SetItemPyData(sub,{})
2083	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
2084	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
2085	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
2086	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
2087	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
2088	self.PatternTree.SetItemPyData(sub,{})
2089	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
2090	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
2091	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
2092	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
2093
2094	class CopyDialog(wx.Dialog):
2095	'''Creates a dialog for copying control settings between
2096	data tree items'''
2097	def __init__(self,parent,title,text,data):
2098	wx.Dialog.__init__(self,parent,-1,title,
2099	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2100	self.data = data
2101	panel = wx.Panel(self)
2102	mainSizer = wx.BoxSizer(wx.VERTICAL)
2103	topLabl = wx.StaticText(panel,-1,text)
2104	mainSizer.Add((10,10),1)
2105	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2106	mainSizer.Add((10,10),1)
2107	ncols = len(data)/40+1
2108	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
2109	for id,item in enumerate(self.data):
2110	ckbox = wx.CheckBox(panel,id,item[1])
2111	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
2112	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
2113	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2114	OkBtn = wx.Button(panel,-1,"Ok")
2115	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2116	cancelBtn = wx.Button(panel,-1,"Cancel")
2117	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2118	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2119	btnSizer.Add((20,20),1)
2120	btnSizer.Add(OkBtn)
2121	btnSizer.Add((20,20),1)
2122	btnSizer.Add(cancelBtn)
2123	btnSizer.Add((20,20),1)
2124
2125	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2126	panel.SetSizer(mainSizer)
2127	panel.Fit()
2128	self.Fit()
2129
2130	def OnCopyChange(self,event):
2131	id = event.GetId()
2132	self.data[id][0] = self.FindWindowById(id).GetValue()
2133
2134	def OnOk(self,event):
2135	parent = self.GetParent()
2136	parent.Raise()
2137	self.EndModal(wx.ID_OK)
2138
2139	def OnCancel(self,event):
2140	parent = self.GetParent()
2141	parent.Raise()
2142	self.EndModal(wx.ID_CANCEL)
2143
2144	def GetData(self):
2145	return self.data
2146
2147	class SumDialog(wx.Dialog):
2148	'Allows user to supply scale factor(s) when summing data'
2149	def __init__(self,parent,title,text,dataType,data):
2150	wx.Dialog.__init__(self,parent,-1,title,
2151	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2152	self.data = data
2153	panel = wx.Panel(self)
2154	mainSizer = wx.BoxSizer(wx.VERTICAL)
2155	topLabl = wx.StaticText(panel,-1,text)
2156	mainSizer.Add((10,10),1)
2157	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2158	mainSizer.Add((10,10),1)
2159	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
2160	for id,item in enumerate(self.data[:-1]):
2161	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
2162	name.SetEditable(False)
2163	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
2164	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
2165	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
2166	dataGridSizer.Add(scale,0,wx.LEFT,10)
2167	dataGridSizer.Add(name,0,wx.RIGHT,10)
2168	if dataType:
2169	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
2170	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
2171	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
2172	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
2173	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
2174	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
2175	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2176	OkBtn = wx.Button(panel,-1,"Ok")
2177	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2178	cancelBtn = wx.Button(panel,-1,"Cancel")
2179	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2180	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2181	btnSizer.Add((20,20),1)
2182	btnSizer.Add(OkBtn)
2183	btnSizer.Add((20,20),1)
2184	btnSizer.Add(cancelBtn)
2185	btnSizer.Add((20,20),1)
2186
2187	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2188	panel.SetSizer(mainSizer)
2189	panel.Fit()
2190	self.Fit()
2191
2192	def OnScaleChange(self,event):
2193	id = event.GetId()
2194	value = self.FindWindowById(id).GetValue()
2195	try:
2196	self.data[id][0] = float(value)
2197	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
2198	except ValueError:
2199	if value and '-' not in value[0]:
2200	print 'bad input - numbers only'
2201	self.FindWindowById(id).SetValue('0.000')
2202
2203	def OnNameChange(self,event):
2204	self.data[-1] = self.name.GetValue()
2205
2206	def OnOk(self,event):
2207	parent = self.GetParent()
2208	parent.Raise()
2209	self.EndModal(wx.ID_OK)
2210
2211	def OnCancel(self,event):
2212	parent = self.GetParent()
2213	parent.Raise()
2214	self.EndModal(wx.ID_CANCEL)
2215
2216	def GetData(self):
2217	return self.data
2218
2219	def OnPwdrSum(self,event):
2220	'Sum together powder data(?)'
2221	TextList = []
2222	DataList = []
2223	SumList = []
2224	Names = []
2225	Inst = None
2226	SumItemList = []
2227	Comments = ['Sum equals: \n']
2228	if self.PatternTree.GetCount():
2229	item, cookie = self.PatternTree.GetFirstChild(self.root)
2230	while item:
2231	name = self.PatternTree.GetItemText(item)
2232	Names.append(name)
2233	if 'PWDR' in name:
2234	TextList.append([0.0,name])
2235	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
2236	if not Inst:
2237	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
2238	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2239	if len(TextList) < 2:
2240	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
2241	return
2242	TextList.append('default_sum_name')
2243	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
2244	try:
2245	if dlg.ShowModal() == wx.ID_OK:
2246	lenX = 0
2247	Xminmax = [0,0]
2248	Xsum = []
2249	Ysum = []
2250	Vsum = []
2251	result = dlg.GetData()
2252	for i,item in enumerate(result[:-1]):
2253	scale,name = item
2254	data = DataList[i]
2255	if scale:
2256	Comments.append("%10.3f %s" % (scale,' * '+name))
2257	x,y,w,yc,yb,yd = data #numpy arrays!
2258	v = 1./w
2259	if lenX:
2260	if lenX != len(x):
2261	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
2262	'\nExpected:'+str(lenX)+ \
2263	'\nFound: '+str(len(x))+'\nfor '+name)
2264	return
2265	else:
2266	lenX = len(x)
2267	if Xminmax[1]:
2268	if Xminmax != [x[0],x[-1]]:
2269	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
2270	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
2271	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
2272	return
2273	else:
2274	for j,yi in enumerate(y):
2275	Ysum[j] += scale*yi
2276	Vsum[j] += abs(scale)*v[j]
2277	else:
2278	Xminmax = [x[0],x[-1]]
2279	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
2280	for j,yi in enumerate(y):
2281	Xsum.append(x[j])
2282	Ysum.append(scale*yi)
2283	Vsum.append(abs(scale*v[j]))
2284	Wsum = 1./np.array(Vsum)
2285	outname = 'PWDR '+result[-1]
2286	Id = 0
2287	if outname in Names:
2288	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2289	try:
2290	if dlg2.ShowModal() == wx.ID_OK:
2291	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2292	self.PatternTree.Delete(Id)
2293	finally:
2294	dlg2.Destroy()
2295	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2296	if Id:
2297	Sample = G2pdG.SetDefaultSample()
2298	valuesdict = {
2299	'wtFactor':1.0,
2300	'Dummy':False,
2301	'ranId':ran.randint(0,sys.maxint),
2302	}
2303	self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum),
2304	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
2305	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2306	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
2307	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
2308	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
2309	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
2310	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
2311	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
2312	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
2313	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2314	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
2315	self.PatternTree.SelectItem(Id)
2316	self.PatternTree.Expand(Id)
2317	finally:
2318	dlg.Destroy()
2319
2320	def OnImageSum(self,event):
2321	'Sum together image data(?)'
2322	TextList = []
2323	DataList = []
2324	SumList = []
2325	Names = []
2326	Inst = []
2327	SumItemList = []
2328	Comments = ['Sum equals: \n']
2329	if self.PatternTree.GetCount():
2330	item, cookie = self.PatternTree.GetFirstChild(self.root)
2331	while item:
2332	name = self.PatternTree.GetItemText(item)
2333	Names.append(name)
2334	if 'IMG' in name:
2335	TextList.append([0.0,name])
2336	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
2337	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
2338	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2339	if len(TextList) < 2:
2340	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
2341	return
2342	TextList.append('default_sum_name')
2343	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
2344	try:
2345	if dlg.ShowModal() == wx.ID_OK:
2346	imSize = 0
2347	result = dlg.GetData()
2348	First = True
2349	Found = False
2350	for i,item in enumerate(result[:-1]):
2351	scale,name = item
2352	data = DataList[i]
2353	if scale:
2354	Found = True
2355	Comments.append("%10.3f %s" % (scale,' * '+name))
2356	Npix,imagefile = data
2357	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
2358	if First:
2359	newImage = np.zeros_like(image)
2360	First = False
2361	if imSize:
2362	if imSize != Npix:
2363	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
2364	'\nExpected:'+str(imSize)+ \
2365	'\nFound: '+str(Npix)+'\nfor '+name)
2366	return
2367	newImage = newImage+scale*image
2368	else:
2369	imSize = Npix
2370	newImage = newImage+scale*image
2371	del(image)
2372	if not Found:
2373	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
2374	return
2375
2376	newImage = np.asfarray(newImage,dtype=np.float32)
2377	outname = 'IMG '+result[-1]
2378	Id = 0
2379	if outname in Names:
2380	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2381	try:
2382	if dlg2.ShowModal() == wx.ID_OK:
2383	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2384	finally:
2385	dlg2.Destroy()
2386	else:
2387	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2388	if Id:
2389	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
2390	'G2img files (.G2img)\|.G2img',
2391	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2392	if dlg.ShowModal() == wx.ID_OK:
2393	newimagefile = dlg.GetPath()
2394	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
2395	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
2396	Imax = np.amax(newImage)
2397	Imin = np.amin(newImage)
2398	newImage = []
2399	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
2400	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2401	del(newImage)
2402	if self.imageDefault:
2403	Data = copy.copy(self.imageDefault)
2404	Data['showLines'] = True
2405	Data['ring'] = []
2406	Data['rings'] = []
2407	Data['cutoff'] = 10
2408	Data['pixLimit'] = 20
2409	Data['ellipses'] = []
2410	Data['calibrant'] = ''
2411	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2412	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2413	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2414	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2415	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
2416	self.PatternTree.SelectItem(Id)
2417	self.PatternTree.Expand(Id)
2418	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2419	self.Image = self.PickId
2420	finally:
2421	dlg.Destroy()
2422
2423	def OnAddPhase(self,event):
2424	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2425	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2426	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2427	else:
2428	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2429	PhaseName = ''
2430	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2431	style=wx.OK)
2432	if dlg.ShowModal() == wx.ID_OK:
2433	PhaseName = dlg.GetValue()
2434	dlg.Destroy()
2435	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2436	E,SGData = G2spc.SpcGroup('P 1')
2437	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2438
2439	def OnDeletePhase(self,event):
2440	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2441	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2442	if self.dataFrame:
2443	self.dataFrame.Clear()
2444	TextList = []
2445	DelList = []
2446	DelItemList = []
2447	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2448	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2449	else:
2450	return
2451	if sub:
2452	item, cookie = self.PatternTree.GetFirstChild(sub)
2453	while item:
2454	TextList.append(self.PatternTree.GetItemText(item))
2455	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2456	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2457	try:
2458	if dlg.ShowModal() == wx.ID_OK:
2459	result = dlg.GetSelections()
2460	for i in result: DelList.append([i,TextList[i]])
2461	item, cookie = self.PatternTree.GetFirstChild(sub)
2462	i = 0
2463	while item:
2464	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2465	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2466	i += 1
2467	for item in DelItemList:
2468	name = self.PatternTree.GetItemText(item)
2469	self.PatternTree.Delete(item)
2470	self.G2plotNB.Delete(name)
2471	item, cookie = self.PatternTree.GetFirstChild(self.root)
2472	while item:
2473	name = self.PatternTree.GetItemText(item)
2474	if 'PWDR' in name:
2475	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2476	refList = self.PatternTree.GetItemPyData(Id)
2477	for i,item in DelList:
2478	del(refList[item])
2479	self.PatternTree.SetItemPyData(Id,refList)
2480	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2481	finally:
2482	dlg.Destroy()
2483
2484	def OnRenameData(self,event):
2485	'Renames an existing phase. Called by Data/Rename Phase menu'
2486	name = self.PatternTree.GetItemText(self.PickId)
2487	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2488	dataType = name[:name.index(' ')+1] #includes the ' '
2489	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2490	defaultValue=name[name.index(' ')+1:])
2491	try:
2492	if dlg.ShowModal() == wx.ID_OK:
2493	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2494	finally:
2495	dlg.Destroy()
2496
2497	def GetFileList(self,fileType,skip=None): #potentially useful?
2498	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2499	fileList = []
2500	Source = ''
2501	id, cookie = self.PatternTree.GetFirstChild(self.root)
2502	while id:
2503	name = self.PatternTree.GetItemText(id)
2504	if fileType in name:
2505	if id == skip:
2506	Source = name
2507	else:
2508	fileList.append([False,name,id])
2509	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2510	if skip:
2511	return fileList,Source
2512	else:
2513	return fileList
2514
2515	def OnDataDelete(self, event):
2516	'''Delete one or more histograms from data tree. Called by the
2517	Data/DeleteData menu
2518	'''
2519	TextList = ['All Data']
2520	DelList = []
2521	DelItemList = []
2522	ifPWDR = False
2523	ifSASD = False
2524	ifIMG = False
2525	ifHKLF = False
2526	ifPDF = False
2527	if self.PatternTree.GetCount():
2528	item, cookie = self.PatternTree.GetFirstChild(self.root)
2529	while item:
2530	name = self.PatternTree.GetItemText(item)
2531	if name not in ['Notebook','Controls','Covariance','Constraints',
2532	'Restraints','Phases','Rigid bodies']:
2533	if 'PWDR' in name: ifPWDR = True
2534	if 'SASD' in name: ifSASD = True
2535	if 'IMG' in name: ifIMG = True
2536	if 'HKLF' in name: ifHKLF = True
2537	if 'PDF' in name: ifPDF = True
2538	TextList.append(name)
2539	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2540	if ifPWDR: TextList.insert(1,'All PWDR')
2541	if ifSASD: TextList.insert(1,'All SASD')
2542	if ifIMG: TextList.insert(1,'All IMG')
2543	if ifHKLF: TextList.insert(1,'All HKLF')
2544	if ifPDF: TextList.insert(1,'All PDF')
2545	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2546	try:
2547	if dlg.ShowModal() == wx.ID_OK:
2548	result = dlg.GetSelections()
2549	for i in result: DelList.append(TextList[i])
2550	if 'All Data' in DelList:
2551	DelList = [item for item in TextList if item[:3] != 'All']
2552	elif 'All PWDR' in DelList:
2553	DelList = [item for item in TextList if item[:4] == 'PWDR']
2554	elif 'All SASD' in DelList:
2555	DelList = [item for item in TextList if item[:4] == 'SASD']
2556	elif 'All IMG' in DelList:
2557	DelList = [item for item in TextList if item[:3] == 'IMG']
2558	elif 'All HKLF' in DelList:
2559	DelList = [item for item in TextList if item[:4] == 'HKLF']
2560	elif 'All PDF' in DelList:
2561	DelList = [item for item in TextList if item[:3] == 'PDF']
2562	item, cookie = self.PatternTree.GetFirstChild(self.root)
2563	while item:
2564	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2565	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2566	for item in DelItemList:
2567	self.PatternTree.Delete(item)
2568	self.PickId = 0
2569	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2570	finally:
2571	dlg.Destroy()
2572
2573	def OnFileOpen(self, event, filename=None):
2574	'''Reads in a GSAS-II .gpx project file in response to the
2575	File/Open Project menu button
2576	'''
2577	result = wx.ID_OK
2578	Id = 0
2579	if self.PatternTree.GetChildrenCount(self.root,False):
2580	if self.dataFrame:
2581	self.dataFrame.Clear()
2582	dlg = wx.MessageDialog(
2583	self,
2584	'Do you want to overwrite the current project? '
2585	'Any unsaved changes will be lost. Press OK to continue.',
2586	'Overwrite?', wx.OK \| wx.CANCEL)
2587	try:
2588	result = dlg.ShowModal()
2589	if result == wx.ID_OK:
2590	self.PatternTree.DeleteChildren(self.root)
2591	self.GSASprojectfile = ''
2592	if self.HKL: self.HKL = []
2593	if self.G2plotNB.plotList:
2594	self.G2plotNB.clear()
2595	finally:
2596	dlg.Destroy()
2597	if result != wx.ID_OK: return
2598
2599	if not filename:
2600	if self.dataDisplay: self.dataDisplay.Destroy()
2601	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2602	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2603	try:
2604	if dlg.ShowModal() != wx.ID_OK: return
2605	self.GSASprojectfile = dlg.GetPath()
2606	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2607	self.dirname = dlg.GetDirectory()
2608	finally:
2609	dlg.Destroy()
2610	else:
2611	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2612	self.dirname = os.path.split(filename)[0]
2613
2614	G2IO.ProjFileOpen(self)
2615	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2616	self.PatternTree.Expand(self.root)
2617	self.HKL = []
2618	item, cookie = self.PatternTree.GetFirstChild(self.root)
2619	while item and not Id:
2620	name = self.PatternTree.GetItemText(item)
2621	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
2622	Id = item
2623	elif name == 'Controls':
2624	data = self.PatternTree.GetItemPyData(item)
2625	if data:
2626	for item in self.Refine: item.Enable(True)
2627	for item in self.SeqRefine: item.Enable(True)
2628	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2629	if Id:
2630	self.PatternTree.SelectItem(Id)
2631	self.CheckNotebook()
2632	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2633
2634	def OnFileClose(self, event):
2635	'''Clears the data tree in response to the
2636	File/New Project menu button. User is given option to save
2637	the project.
2638	'''
2639	if self.dataFrame:
2640	self.dataFrame.Clear()
2641	self.dataFrame.SetLabel('GSAS-II data display')
2642	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2643	try:
2644	result = dlg.ShowModal()
2645	if result == wx.ID_OK:
2646	self.OnFileSaveMenu(event)
2647	if result != wx.ID_CANCEL:
2648	self.GSASprojectfile = ''
2649	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2650	self.PatternTree.DeleteChildren(self.root)
2651	if self.HKL: self.HKL = []
2652	if self.G2plotNB.plotList:
2653	self.G2plotNB.clear()
2654	finally:
2655	dlg.Destroy()
2656
2657	def OnFileSave(self, event):
2658	'''Save the current project in response to the
2659	File/Save Project menu button
2660	'''
2661
2662	if self.GSASprojectfile:
2663	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2664	G2IO.ProjFileSave(self)
2665	else:
2666	self.OnFileSaveas(event)
2667
2668	def OnFileSaveas(self, event):
2669	'''Save the current project in response to the
2670	File/Save as menu button
2671	'''
2672	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2673	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2674	try:
2675	if dlg.ShowModal() == wx.ID_OK:
2676	self.GSASprojectfile = dlg.GetPath()
2677	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2678	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2679	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2680	G2IO.ProjFileSave(self)
2681	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2682	finally:
2683	dlg.Destroy()
2684
2685	def ExitMain(self, event):
2686	'''Called if the main window is closed'''
2687	if self.undofile:
2688	os.remove(self.undofile)
2689	sys.exit()
2690
2691	def OnFileExit(self, event):
2692	'''Called in response to the File/Quit menu button'''
2693	if self.dataFrame:
2694	self.dataFrame.Clear()
2695	self.dataFrame.Destroy()
2696	self.Close()
2697
2698	def OnExportPatterns(self,event):
2699	names = ['All']
2700	exports = []
2701	item, cookie = self.PatternTree.GetFirstChild(self.root)
2702	while item:
2703	name = self.PatternTree.GetItemText(item)
2704	if 'PWDR' in name:
2705	names.append(name)
2706	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2707	if names:
2708	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2709	if dlg.ShowModal() == wx.ID_OK:
2710	sel = dlg.GetSelections()
2711	if sel[0] == 0:
2712	exports = names[1:]
2713	else:
2714	for x in sel:
2715	exports.append(names[x])
2716	dlg.Destroy()
2717	if exports:
2718	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2719	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2720	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2721	try:
2722	if dlg.ShowModal() == wx.ID_OK:
2723	powderfile = dlg.GetPath()
2724	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2725	if 'fxye' in powderfile:
2726	G2IO.powderFxyeSave(self,exports,powderfile)
2727	else: #just xye
2728	G2IO.powderXyeSave(self,exports,powderfile)
2729	finally:
2730	dlg.Destroy()
2731
2732	def OnExportPeakList(self,event):
2733	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2734	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2735	try:
2736	if dlg.ShowModal() == wx.ID_OK:
2737	self.peaklistfile = dlg.GetPath()
2738	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2739	file = open(self.peaklistfile,'w')
2740	item, cookie = self.PatternTree.GetFirstChild(self.root)
2741	while item:
2742	name = self.PatternTree.GetItemText(item)
2743	if 'PWDR' in name:
2744	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2745	while item2:
2746	name2 = self.PatternTree.GetItemText(item2)
2747	if name2 == 'Peak List':
2748	peaks = self.PatternTree.GetItemPyData(item2)
2749	file.write("%s \n" % (name+' Peak List'))
2750	for peak in peaks:
2751	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2752	(peak[0],peak[2],peak[4],peak[6]))
2753	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2754	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2755	file.close()
2756	finally:
2757	dlg.Destroy()
2758
2759	def OnExportHKL(self,event):
2760	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2761	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2762	try:
2763	if dlg.ShowModal() == wx.ID_OK:
2764	self.peaklistfile = dlg.GetPath()
2765	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2766	file = open(self.peaklistfile,'w')
2767	item, cookie = self.PatternTree.GetFirstChild(self.root)
2768	while item:
2769	name = self.PatternTree.GetItemText(item)
2770	if 'PWDR' in name:
2771	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2772	while item2:
2773	name2 = self.PatternTree.GetItemText(item2)
2774	if name2 == 'Reflection Lists':
2775	data = self.PatternTree.GetItemPyData(item2)
2776	phases = data.keys()
2777	for phase in phases:
2778	peaks = data[phase]
2779	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2780	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2781	for peak in peaks:
2782	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2783	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2784	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2785	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2786	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2787	file.close()
2788	finally:
2789	dlg.Destroy()
2790
2791	def OnExportPDF(self,event):
2792	#need S(Q) and G(R) to be saved here - probably best from selection?
2793	names = ['All']
2794	exports = []
2795	item, cookie = self.PatternTree.GetFirstChild(self.root)
2796	while item:
2797	name = self.PatternTree.GetItemText(item)
2798	if 'PDF' in name:
2799	names.append(name)
2800	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2801	if names:
2802	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2803	if dlg.ShowModal() == wx.ID_OK:
2804	sel = dlg.GetSelections()
2805	if sel[0] == 0:
2806	exports = names[1:]
2807	else:
2808	for x in sel:
2809	exports.append(names[x])
2810	dlg.Destroy()
2811	if exports:
2812	G2IO.PDFSave(self,exports)
2813
2814	def OnMakePDFs(self,event):
2815	'''Calculates PDFs
2816	'''
2817	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2818	TextList = ['All PWDR']
2819	PDFlist = []
2820	Names = []
2821	if self.PatternTree.GetCount():
2822	id, cookie = self.PatternTree.GetFirstChild(self.root)
2823	while id:
2824	name = self.PatternTree.GetItemText(id)
2825	Names.append(name)
2826	if 'PWDR' in name:
2827	TextList.append(name)
2828	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2829	if len(TextList) == 1:
2830	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2831	return
2832	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2833	try:
2834	if dlg.ShowModal() == wx.ID_OK:
2835	result = dlg.GetSelections()
2836	for i in result: PDFlist.append(TextList[i])
2837	if 0 in result:
2838	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2839	for item in PDFlist:
2840	PWDRname = item[4:]
2841	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2842	Data = {
2843	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2844	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2845	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2846	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2847	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2848	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2849	'Lorch':True,}
2850	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2851	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2852	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2853	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2854	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2855	for item in self.ExportPDF: item.Enable(True)
2856	finally:
2857	dlg.Destroy()
2858
2859	def GetPWDRdatafromTree(self,PWDRname):
2860	''' Returns powder data from GSASII tree
2861
2862	:param str PWDRname: a powder histogram name as obtained from
2863	:meth:`GSASIIstruct.GetHistogramNames`
2864
2865	:returns: PWDRdata = powder data dictionary with
2866	Powder data arrays, Limits, Instrument Parameters,
2867	Sample Parameters
2868	'''
2869	PWDRdata = {}
2870	try:
2871	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2872	except ValueError:
2873	PWDRdata['wtFactor'] = 1.0
2874	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2875	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2876	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2877	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2878	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2879	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2880	if 'ranId' not in PWDRdata: # patch, add a random Id
2881	PWDRdata['ranId'] = ran.randint(0,sys.maxint)
2882	if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point
2883	PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId']
2884	return PWDRdata
2885
2886	def GetHKLFdatafromTree(self,HKLFname):
2887	''' Returns single crystal data from GSASII tree
2888
2889	:param str HKLFname: a single crystal histogram name as obtained
2890	from
2891	:meth:`GSASIIstruct.GetHistogramNames`
2892
2893	:returns: HKLFdata = single crystal data list of reflections
2894
2895	'''
2896	HKLFdata = {}
2897	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2898	# try:
2899	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2900	# except ValueError:
2901	# HKLFdata['wtFactor'] = 1.0
2902	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2903	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2904	return HKLFdata
2905
2906	def GetPhaseData(self):
2907	'''Returns a dict with defined phases.
2908	Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to
2909	get same info from GPX file.
2910	'''
2911	phaseData = {}
2912	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2913	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2914	else:
2915	print 'no phases found in GetPhaseData'
2916	sub = None
2917	if sub:
2918	item, cookie = self.PatternTree.GetFirstChild(sub)
2919	while item:
2920	phaseName = self.PatternTree.GetItemText(item)
2921	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2922	if 'ranId' not in phaseData[phaseName]:
2923	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2924	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2925	return phaseData
2926
2927	def GetPhaseInfofromTree(self):
2928	'''Get the phase names and their rId values,
2929	also the histograms used in each phase.
2930
2931	:returns: (phaseRIdList, usedHistograms) where
2932
2933	* phaseRIdList is a list of random Id values for each phase
2934	* usedHistograms is a dict where the keys are the phase names
2935	and the values for each key are a list of the histogram names
2936	used in each phase.
2937	'''
2938	phaseRIdList = []
2939	usedHistograms = {}
2940	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2941	if sub:
2942	item, cookie = self.PatternTree.GetFirstChild(sub)
2943	while item:
2944	phaseName = self.PatternTree.GetItemText(item)
2945	ranId = self.PatternTree.GetItemPyData(item).get('ranId')
2946	if ranId: phaseRIdList.append(ranId)
2947	data = self.PatternTree.GetItemPyData(item)
2948	UseList = data['Histograms']
2949	usedHistograms[phaseName] = UseList.keys()
2950	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2951	return phaseRIdList,usedHistograms
2952
2953	def GetPhaseNames(self):
2954	'''Returns a list of defined phases.
2955	Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to
2956	get same info from GPX file.
2957	'''
2958	phaseNames = []
2959	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2960	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2961	else:
2962	print 'no phases found in GetPhaseNames'
2963	sub = None
2964	if sub:
2965	item, cookie = self.PatternTree.GetFirstChild(sub)
2966	while item:
2967	phase = self.PatternTree.GetItemText(item)
2968	phaseNames.append(phase)
2969	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2970	return phaseNames
2971
2972	def GetHistogramNames(self,hType):
2973	""" Returns a list of histogram names found in the GSASII data tree
2974	Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to
2975	get same info from GPX file.
2976
2977	:param str hType: list of histogram types
2978	:return: list of histogram names
2979
2980	"""
2981	HistogramNames = []
2982	if self.PatternTree.GetCount():
2983	item, cookie = self.PatternTree.GetFirstChild(self.root)
2984	while item:
2985	name = self.PatternTree.GetItemText(item)
2986	if name[:4] in hType:
2987	HistogramNames.append(name)
2988	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2989
2990	return HistogramNames
2991
2992
2993	def GetUsedHistogramsAndPhasesfromTree(self):
2994	''' Returns all histograms that are found in any phase
2995	and any phase that uses a histogram.
2996	This also assigns numbers to used phases and histograms by the
2997	order they appear in the file.
2998	Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to
2999	get same info from GPX file.
3000
3001	:returns: (Histograms,Phases)
3002
3003	* Histograms = dictionary of histograms as {name:data,...}
3004	* Phases = dictionary of phases that use histograms
3005	'''
3006	Histograms = {}
3007	Phases = {}
3008	phaseNames = self.GetPhaseNames()
3009	phaseData = self.GetPhaseData()
3010	histoList = self.GetHistogramNames(['PWDR','HKLF'])
3011
3012	for phase in phaseData:
3013	Phase = phaseData[phase]
3014	pId = phaseNames.index(phase)
3015	Phase['pId'] = pId
3016	if Phase['Histograms']:
3017	if phase not in Phases:
3018	Phases[phase] = Phase
3019	for hist in Phase['Histograms']:
3020	if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True
3021	Phase['Histograms'][hist]['Use'] = True
3022	if hist not in Histograms and Phase['Histograms'][hist]['Use']:
3023	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
3024	if item:
3025	if 'PWDR' in hist[:4]:
3026	Histograms[hist] = self.GetPWDRdatafromTree(item)
3027	elif 'HKLF' in hist[:4]:
3028	Histograms[hist] = self.GetHKLFdatafromTree(item)
3029	hId = histoList.index(hist)
3030	Histograms[hist]['hId'] = hId
3031	else: # would happen if a referenced histogram were renamed or deleted
3032	print('For phase "'+str(phase)+
3033	'" unresolved reference to histogram "'+str(hist)+'"')
3034	#G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
3035	G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData)
3036	return Histograms,Phases
3037
3038	def MakeLSParmDict(self):
3039	'''Load all parameters used for computation from the tree into a
3040	dict of paired values [value, refine flag]. Note that this is
3041	different than the parmDict used in the refinement, which only has
3042	values.
3043
3044	Note that similar things are done in
3045	:meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and
3046	:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
3047	a GPX file).
3048
3049	:returns: (parmDict,varyList) where:
3050
3051	* parmDict is a dict with values and refinement flags
3052	for each parameter and
3053	* varyList is a list of variables (refined parameters).
3054	'''
3055	parmDict = {}
3056	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
3057	for phase in Phases:
3058	if 'pId' not in Phases[phase]:
3059	self.ErrorDialog('View parameter error','You must run least squares at least once')
3060	raise Exception,'No pId for phase '+str(phase)
3061	rigidbodyDict = self.PatternTree.GetItemPyData(
3062	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
3063	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
3064	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
3065	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
3066	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
3067	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
3068	varyList = rbVary+phaseVary+hapVary+histVary
3069	parmDict.update(rbDict)
3070	parmDict.update(phaseDict)
3071	parmDict.update(hapDict)
3072	parmDict.update(histDict)
3073	for parm in parmDict:
3074	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
3075	'Omega','Chi','Phi','nDebye','nPeaks']:
3076	parmDict[parm] = [parmDict[parm],'-']
3077	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
3078	parmDict[parm] = [parmDict[parm],'-']
3079	elif parm in varyList:
3080	parmDict[parm] = [parmDict[parm],'T']
3081	else:
3082	parmDict[parm] = [parmDict[parm],'F']
3083	# for i in parmDict: print i,'\t',parmDict[i]
3084	# fl = open('parmDict.dat','wb')
3085	# import cPickle
3086	# cPickle.dump(parmDict,fl,1)
3087	# fl.close()
3088	return parmDict,varyList
3089
3090	def ShowLSParms(self,event):
3091	'''Displays a window showing all parameters in the refinement.
3092	Called from the Calculate/View LS Parms menu.
3093	'''
3094	parmDict,varyList = self.MakeLSParmDict()
3095	parmValDict = {}
3096	for i in parmDict:
3097	parmValDict[i] = parmDict[i][0]
3098
3099	reqVaryList = tuple(varyList) # save requested variables
3100	try:
3101	# process constraints
3102	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints')
3103	Constraints = self.PatternTree.GetItemPyData(sub)
3104	constList = []
3105	for item in Constraints:
3106	if item.startswith('_'): continue
3107	constList += Constraints[item]
3108	G2mv.InitVars()
3109	constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
3110	groups,parmlist = G2mv.GroupConstraints(constrDict)
3111	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList)
3112	G2mv.Map2Dict(parmValDict,varyList)
3113	except:
3114	pass
3115	dlg = G2gd.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList)
3116	dlg.ShowModal()
3117	dlg.Destroy()
3118
3119	def OnRefine(self,event):
3120	'''Perform a refinement.
3121	Called from the Calculate/Refine menu.
3122	'''
3123	self.OnFileSave(event)
3124	# check that constraints are OK here
3125	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3126	if errmsg:
3127	print('Error in constraints:\n'+errmsg+
3128	'\nRefinement not possible')
3129	self.ErrorDialog('Constraint Error',
3130	'Error in constraints:\n'+errmsg+
3131	'\nRefinement not possible')
3132	return
3133	if warnmsg:
3134	print('Conflict between refinment flag settings and constraints:\n'+
3135	warnmsg+'\nRefinement not possible')
3136	self.ErrorDialog('Refinement Flag Error',
3137	'Conflict between refinment flag settings and constraints:\n'+
3138	warnmsg+
3139	'\nRefinement not possible')
3140	return
3141	#works - but it'd be better if it could restore plots
3142	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
3143	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3144	screenSize = wx.ClientDisplayRect()
3145	Size = dlg.GetSize()
3146	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3147	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3148	dlg.SetSize(Size)
3149	Rw = 100.00
3150	try:
3151	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
3152	finally:
3153	dlg.Destroy()
3154	oldId = self.PatternTree.GetSelection()
3155	oldName = self.PatternTree.GetItemText(oldId)
3156	parentId = self.PatternTree.GetItemParent(oldId)
3157	parentName = ''
3158	if parentId:
3159	parentName = self.PatternTree.GetItemText(parentId)
3160	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
3161	try:
3162	if dlg.ShowModal() == wx.ID_OK:
3163	Id = 0
3164	self.PatternTree.DeleteChildren(self.root)
3165	if self.HKL: self.HKL = []
3166	if self.G2plotNB.plotList:
3167	self.G2plotNB.clear()
3168	G2IO.ProjFileOpen(self)
3169	item, cookie = self.PatternTree.GetFirstChild(self.root)
3170	while item and not Id:
3171	name = self.PatternTree.GetItemText(item)
3172	if name[:4] in ['PWDR','HKLF']:
3173	Id = item
3174	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3175	if parentName:
3176	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
3177	if parentId:
3178	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
3179	else:
3180	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
3181	self.PatternTree.SelectItem(itemId)
3182	elif Id:
3183	self.PatternTree.SelectItem(Id)
3184	finally:
3185	dlg.Destroy()
3186
3187	def OnSeqRefine(self,event):
3188	'''Perform a sequential refinement.
3189	Called from the Calculate/Sequential refine menu.
3190	'''
3191	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3192	if not Id:
3193	Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
3194	self.PatternTree.SetItemPyData(Id,{})
3195	self.OnFileSave(event)
3196	# check that constraints are OK here
3197	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3198	if errmsg:
3199	print('Error in constraints:\n'+errmsg+
3200	'\nRefinement not possible')
3201	self.ErrorDialog('Constraint Error',
3202	'Error in constraints:\n'+errmsg+
3203	'\nRefinement not possible')
3204	return
3205	if warnmsg:
3206	print('Conflict between refinment flag settings and constraints:\n'+
3207	warnmsg+'\nRefinement not possible')
3208	self.ErrorDialog('Refinement Flag Error',
3209	'Conflict between refinment flag settings and constraints:\n'+
3210	warnmsg+'\nRefinement not possible')
3211	return
3212	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
3213	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3214	screenSize = wx.ClientDisplayRect()
3215	Size = dlg.GetSize()
3216	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3217	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3218	dlg.SetSize(Size)
3219	try:
3220	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
3221	finally:
3222	dlg.Destroy()
3223	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
3224	try:
3225	if dlg.ShowModal() == wx.ID_OK:
3226	Id = 0
3227	self.PatternTree.DeleteChildren(self.root)
3228	if self.HKL: self.HKL = []
3229	if self.G2plotNB.plotList:
3230	self.G2plotNB.clear()
3231	G2IO.ProjFileOpen(self)
3232	item, cookie = self.PatternTree.GetFirstChild(self.root)
3233	while item and not Id:
3234	name = self.PatternTree.GetItemText(item)
3235	if name[:4] in ['PWDR','HKLF']:
3236	Id = item
3237	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3238	if Id:
3239	self.PatternTree.SelectItem(Id)
3240	finally:
3241	dlg.Destroy()
3242
3243	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
3244	'Display an error message'
3245	result = None
3246	if parent is None:
3247	dlg = wx.MessageDialog(self, message, title, wtype)
3248	else:
3249	dlg = wx.MessageDialog(parent, message, title, wtype)
3250	dlg.CenterOnParent() # not working on Mac
3251	try:
3252	result = dlg.ShowModal()
3253	finally:
3254	dlg.Destroy()
3255	return result
3256
3257	class GSASIImain(wx.App):
3258	'''Defines a wxApp for GSAS-II
3259
3260	Creates a wx frame (self.main) which contains the display of the
3261	data tree.
3262	'''
3263	def OnInit(self):
3264	'''Called automatically when the app is created.'''
3265	self.main = GSASII(None)
3266	self.main.Show()
3267	self.SetTopWindow(self.main)
3268	return True
3269	def MacOpenFile(self, filename):
3270	'''Called on Mac every time a file is dropped on the app when it is running,
3271	treat this like a File/Open project menu action.
3272	Should be ignored on other platforms
3273	'''
3274	self.main.OnFileOpen(None,filename)
3275
3276	def main():
3277	'''Start up the GSAS-II application'''
3278	#application = GSASIImain() # don't redirect output, someday we
3279	# may want to do this if we can
3280	application = GSASIImain(0)
3281	if wxInspector:
3282	import wx.lib.inspection as wxeye
3283	wxeye.InspectionTool().Show()
3284
3285	#application.main.OnRefine(None)
3286	application.MainLoop()
3287
3288	if __name__ == '__main__':
3289	main() # start the GUI

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