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source: trunk/GSASII.py @ 1256

Last change on this file since 1256 was 1256, checked in by vondreele, 10 years ago
Added python version check; must be python 2.7!
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2014-03-19 21:35:25 +0000 (Wed, 19 Mar 2014) $
6	# $Author: vondreele $
7	# $Revision: 1256 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1256 2014-03-19 21:35:25Z 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: 1256 $")
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	# or if this is a read on a set of set of files, use the last one again
1022	#if rd.instparm or (lastdatafile == filename and lastIparmfile):
1023	if rd.instparm or lastIparmfile:
1024	if rd.instparm:
1025	instfile = os.path.join(os.path.split(filename)[0],
1026	rd.instparm)
1027	else:
1028	# for multiple reads of one data file, reuse the inst parm file
1029	instfile = lastIparmfile
1030	if os.path.exists(instfile):
1031	#print 'debug: try read',instfile
1032	instParmList = self.ReadPowderInstprm(instfile)
1033	if instParmList is not None:
1034	rd.instfile = instfile
1035	rd.instmsg = 'GSAS-II file '+instfile
1036	return instParmList
1037	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1038	if Iparm:
1039	#print 'debug: success'
1040	rd.instfile = instfile
1041	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1042	return SetPowderInstParms(Iparm,rd)
1043	else:
1044	self.ErrorDialog('Open Error','Error opening instrument parameter file '
1045	+str(instfile)+' requested by file '+ filename)
1046	# is there an instrument parameter file matching the current file
1047	# with extension .inst or .prm? If so read it
1048	basename = os.path.splitext(filename)[0]
1049	for ext in '.instprm','.prm','.inst','.ins':
1050	instfile = basename + ext
1051	instParmList = self.ReadPowderInstprm(instfile)
1052	if instParmList is not None:
1053	rd.instfile = instfile
1054	rd.instmsg = 'GSAS-II file '+instfile
1055	return instParmList
1056	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1057	if Iparm:
1058	#print 'debug: success'
1059	rd.instfile = instfile
1060	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1061	return SetPowderInstParms(Iparm,rd)
1062	else:
1063	#print 'debug: open/read failed',instfile
1064	pass # fail silently
1065
1066	# did we read the data file from a zip? If so, look there for a
1067	# instrument parameter file
1068	if self.zipfile:
1069	for ext in '.instprm','.prm','.inst','.ins':
1070	instfile = G2IO.ExtractFileFromZip(
1071	self.zipfile,
1072	selection=os.path.split(basename + ext)[1],
1073	parent=self)
1074	if instfile is not None and instfile != self.zipfile:
1075	print 'debug:',instfile,'created from ',self.zipfile
1076	instParmList = self.ReadPowderInstprm(instfile)
1077	if instParmList is not None:
1078	rd.instfile = instfile
1079	rd.instmsg = 'GSAS-II file '+instfile
1080	return instParmList
1081	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1082	if Iparm:
1083	rd.instfile = instfile
1084	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1085	return SetPowderInstParms(Iparm,rd)
1086	else:
1087	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
1088	pass # fail silently
1089
1090	while True: # loop until we get a file that works or we get a cancel
1091	instfile = ''
1092	dlg = wx.FileDialog(
1093	self,
1094	'Choose inst. param file for "'
1095	+rd.idstring
1096	+'" (or Cancel for default)',
1097	'.', '',
1098	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
1099	'GSAS-II iparm file (.instprm)\|.instprm\|'
1100	'All files (.)\|.',
1101	wx.OPEN\|wx.CHANGE_DIR)
1102	if os.path.exists(lastIparmfile):
1103	dlg.SetFilename(lastIparmfile)
1104	if dlg.ShowModal() == wx.ID_OK:
1105	instfile = dlg.GetPath()
1106	dlg.Destroy()
1107	if not instfile: break
1108	instParmList = self.ReadPowderInstprm(instfile)
1109	if instParmList is not None:
1110	rd.instfile = instfile
1111	rd.instmsg = 'GSAS-II file '+instfile
1112	return instParmList
1113	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1114	if Iparm:
1115	#print 'debug: success with',instfile
1116	rd.instfile = instfile
1117	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1118	return SetPowderInstParms(Iparm,rd)
1119	else:
1120	self.ErrorDialog('Read Error',
1121	'Error opening/reading file '+str(instfile))
1122
1123	# still no success: offer user choice of defaults
1124	while True: # loop until we get a choice
1125	choices = []
1126	head = 'Select from default instrument parameters for '+rd.idstring
1127
1128	for l in rd.defaultIparm_lbl:
1129	choices.append('Defaults for '+l)
1130	res = rd.BlockSelector(
1131	choices,
1132	ParentFrame=self,
1133	title=head,
1134	header='Select default inst parms',
1135	useCancel=False)
1136	if res is None: continue
1137	rd.instfile = ''
1138	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
1139	return SetPowderInstParms(rd.defaultIparms[res],rd)
1140
1141	def OnImportPowder(self,event):
1142	'''Called in response to an Import/Powder Data/... menu item
1143	to read a powder diffraction data set.
1144	dict self.ImportMenuId is used to look up the specific
1145	reader item associated with the menu item, which will be
1146	None for the last menu item, which is the "guess" option
1147	where all appropriate formats will be tried.
1148
1149	Also reads an instrument parameter file for each dataset.
1150	'''
1151	# get a list of existing histograms
1152	PWDRlist = []
1153	if self.PatternTree.GetCount():
1154	item, cookie = self.PatternTree.GetFirstChild(self.root)
1155	while item:
1156	name = self.PatternTree.GetItemText(item)
1157	if name.startswith('PWDR ') and name not in PWDRlist:
1158	PWDRlist.append(name)
1159	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1160	# look up which format was requested
1161	reqrdr = self.ImportMenuId.get(event.GetId())
1162	rdlist = self.OnImportGeneric(
1163	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
1164	if len(rdlist) == 0: return
1165	self.CheckNotebook()
1166	Iparm = None
1167	lastIparmfile = ''
1168	lastdatafile = ''
1169	newHistList = []
1170	for rd in rdlist:
1171	# get instrument parameters for each dataset
1172	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1173	if rd.repeat_instparm:
1174	lastIparmfile = rd.instfile
1175	lastdatafile = rd.powderentry[0]
1176	HistName = rd.idstring
1177	HistName = 'PWDR '+HistName
1178	# make new histogram names unique
1179	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)
1180	print 'Read powder data '+str(HistName)+ \
1181	' from file '+str(self.lastimport) + \
1182	' with parameters from '+str(rd.instmsg)
1183	# data are read, now store them in the tree
1184	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1185	if 'T' in Iparm1['Type'][0]:
1186	if not rd.clockWd and rd.GSAS:
1187	rd.powderdata[0] *= 100. #put back the CW centideg correction
1188	cw = np.diff(rd.powderdata[0])
1189	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1190	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1191	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1192	if 'Itype' in Iparm2:
1193	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1194	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1195	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1196	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1197	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1198	var = 1./rd.powderdata[2][Ibeg:Ifin]
1199	var += WYIrd.powderdata[1]*2
1200	var /= YI**2
1201	rd.powderdata[2] = 1./var
1202	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1203	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1204	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1205	Tmin = min(rd.powderdata[0])
1206	Tmax = max(rd.powderdata[0])
1207	valuesdict = {
1208	'wtFactor':1.0,
1209	'Dummy':False,
1210	'ranId':ran.randint(0,sys.maxint),
1211	}
1212	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1213	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1214	self.PatternTree.SetItemPyData(
1215	self.PatternTree.AppendItem(Id,text='Comments'),
1216	rd.comments)
1217	self.PatternTree.SetItemPyData(
1218	self.PatternTree.AppendItem(Id,text='Limits'),
1219	[(Tmin,Tmax),[Tmin,Tmax]])
1220	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1221	self.PatternTree.SetItemPyData(
1222	self.PatternTree.AppendItem(Id,text='Background'),
1223	[['chebyschev',True,3,1.0,0.0,0.0],
1224	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1225	self.PatternTree.SetItemPyData(
1226	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1227	[Iparm1,Iparm2])
1228	self.PatternTree.SetItemPyData(
1229	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1230	rd.Sample)
1231	self.PatternTree.SetItemPyData(
1232	self.PatternTree.AppendItem(Id,text='Peak List')
1233	,[])
1234	self.PatternTree.SetItemPyData(
1235	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1236	[])
1237	self.PatternTree.SetItemPyData(
1238	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1239	[])
1240	self.PatternTree.SetItemPyData(
1241	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1242	{})
1243	self.PatternTree.Expand(Id)
1244	self.PatternTree.SelectItem(Id)
1245	newHistList.append(HistName)
1246
1247	if not newHistList: return # somehow, no new histograms
1248	# make a list of phase names
1249	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1250	phaseNameList = usedHistograms.keys() # phase names in use
1251	if not phaseNameList: return # no phases yet, nothing to do
1252	header = 'Select phase(s) to add the new\npowder dataset(s) to:'
1253	for Name in newHistList:
1254	header += '\n '+str(Name)
1255
1256	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1257	if not result: return
1258	# connect new phases to histograms
1259	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1260	if not sub:
1261	raise Exception('ERROR -- why are there no phases here?')
1262	item, cookie = self.PatternTree.GetFirstChild(sub)
1263	iph = -1
1264	while item: # loop over (new) phases
1265	iph += 1
1266	phaseName = self.PatternTree.GetItemText(item)
1267	data = self.PatternTree.GetItemPyData(item)
1268	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1269	if iph not in result: continue
1270	generalData = data['General']
1271	SGData = generalData['SGData']
1272	UseList = data['Histograms']
1273	NShkl = len(G2spc.MustrainNames(SGData))
1274	NDij = len(G2spc.HStrainNames(SGData))
1275	for histoName in newHistList:
1276	UseList[histoName] = {
1277	'Histogram':histoName,'Show':False,
1278	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1279	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1280	[1.,1.,1.,0.,0.,0.],6*[False,]],
1281	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1282	NShkl[0.01,],NShkl[False,]],
1283	'HStrain':[NDij[0.0,],NDij[False,]],
1284	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1285	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
1286	refList = self.PatternTree.GetItemPyData(
1287	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1288	refList[generalData['Name']] = []
1289	return # success
1290
1291	def OnDummyPowder(self,event):
1292	'''Called in response to Import/Powder Data/Simulate menu item
1293	to create a Dummy powder diffraction data set.
1294
1295	Reads an instrument parameter file and then gets input from the user
1296	'''
1297	# get a list of existing histograms
1298	PWDRlist = []
1299	if self.PatternTree.GetCount():
1300	item, cookie = self.PatternTree.GetFirstChild(self.root)
1301	while item:
1302	name = self.PatternTree.GetItemText(item)
1303	if name.startswith('PWDR ') and name not in PWDRlist:
1304	PWDRlist.append(name)
1305	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1306	# Initialize a base class reader
1307	rd = G2IO.ImportPowderData(
1308	extensionlist=tuple(),
1309	strictExtension=False,
1310	formatName = 'Simulate dataset',
1311	longFormatName = 'Compute a simulated pattern')
1312	rd.powderentry[0] = '' # no filename
1313	# #self.powderentry[1] = pos # bank offset (N/A here)
1314	rd.powderentry[2] = 1 # only one bank
1315	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1316	self.CheckNotebook()
1317	Iparm = None
1318	lastIparmfile = ''
1319	lastdatafile = ''
1320	self.zipfile = None
1321	# get instrument parameters for it
1322	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1323	if 'T' in Iparm1['Type'][0]:
1324	print('TOF simulation not supported yet')
1325	return False
1326	else:
1327	# need to get name, 2theta start, end, step
1328	rd.idstring = ' CW'
1329	if 'X' in Iparm1['Type'][0]:
1330	rd.idstring = 'CW x-ray simulation'
1331	else:
1332	rd.idstring = 'CW neutron simulation'
1333	# base initial range on wavelength
1334	wave = Iparm1.get('Lam')
1335	if wave:
1336	wave = wave[0]
1337	else:
1338	wave = Iparm1.get('Lam1')
1339	if wave:
1340	wave = wave[0]
1341	N = 0
1342	while (N < 3): # insist on a dataset with a few points
1343	names = ('dataset name', 'start angle', 'end angle', 'step size')
1344	if not wave or wave < 1.0:
1345	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1346	else:
1347	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1348	dlg = G2gd.ScrolledMultiEditor(
1349	self,[inp] * len(inp),range(len(inp)),names,
1350	header='Enter simulation name and range',
1351	minvals=(None,0.001,0.001,0.0001),
1352	maxvals=(None,180.,180.,.1),
1353	sizevals=((225,-1),)
1354	)
1355	dlg.CenterOnParent()
1356	if dlg.ShowModal() == wx.ID_OK:
1357	if inp[1] > inp[2]:
1358	end,start,step = inp[1:]
1359	else:
1360	start,end,step = inp[1:]
1361	step = abs(step)
1362	else:
1363	return False
1364	N = int((end-start)/step)+1
1365	x = np.linspace(start,end,N,True)
1366	N = len(x)
1367	rd.powderdata = [
1368	np.array(x), # x-axis values
1369	np.zeros_like(x), # powder pattern intensities
1370	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1371	np.zeros_like(x), # calc. intensities (zero)
1372	np.zeros_like(x), # calc. background (zero)
1373	np.zeros_like(x), # obs-calc profiles
1374	]
1375	Tmin = rd.powderdata[0][0]
1376	Tmax = rd.powderdata[0][-1]
1377	# data are read, now store them in the tree
1378	HistName = inp[0]
1379	HistName = 'PWDR '+HistName
1380	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique
1381	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1382	valuesdict = {
1383	'wtFactor':1.0,
1384	'Dummy':True,
1385	'ranId':ran.randint(0,sys.maxint),
1386	}
1387	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1388	self.PatternTree.SetItemPyData(
1389	self.PatternTree.AppendItem(Id,text='Comments'),
1390	rd.comments)
1391	self.PatternTree.SetItemPyData(
1392	self.PatternTree.AppendItem(Id,text='Limits'),
1393	[(Tmin,Tmax),[Tmin,Tmax]])
1394	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1395	self.PatternTree.SetItemPyData(
1396	self.PatternTree.AppendItem(Id,text='Background'),
1397	[['chebyschev',True,3,1.0,0.0,0.0],
1398	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1399	self.PatternTree.SetItemPyData(
1400	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1401	[Iparm1,Iparm2])
1402	self.PatternTree.SetItemPyData(
1403	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1404	rd.Sample)
1405	self.PatternTree.SetItemPyData(
1406	self.PatternTree.AppendItem(Id,text='Peak List')
1407	,[])
1408	self.PatternTree.SetItemPyData(
1409	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1410	[])
1411	self.PatternTree.SetItemPyData(
1412	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1413	[])
1414	self.PatternTree.SetItemPyData(
1415	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1416	{})
1417	self.PatternTree.Expand(Id)
1418	self.PatternTree.SelectItem(Id)
1419	print('Added simulation powder data '+str(HistName)+
1420	' with parameters from '+str(rd.instmsg))
1421
1422	# make a list of phase names
1423	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1424	phaseNameList = usedHistograms.keys() # phase names in use
1425	if not phaseNameList: return # no phases yet, nothing to do
1426	header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:'
1427	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1428	if not result: return
1429	# connect new phases to histograms
1430	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1431	if not sub:
1432	raise Exception('ERROR -- why are there no phases here?')
1433	item, cookie = self.PatternTree.GetFirstChild(sub)
1434	iph = -1
1435	while item: # loop over (new) phases
1436	iph += 1
1437	phaseName = self.PatternTree.GetItemText(item)
1438	data = self.PatternTree.GetItemPyData(item)
1439	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1440	if iph not in result: continue
1441	generalData = data['General']
1442	SGData = generalData['SGData']
1443	UseList = data['Histograms']
1444	NShkl = len(G2spc.MustrainNames(SGData))
1445	NDij = len(G2spc.HStrainNames(SGData))
1446	UseList[HistName] = {
1447	'Histogram':HistName,'Show':False,
1448	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1449	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1450	[1.,1.,1.,0.,0.,0.],6*[False,]],
1451	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1452	NShkl[0.01,],NShkl[False,]],
1453	'HStrain':[NDij[0.0,],NDij[False,]],
1454	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1455	Id = G2gd.GetPatternTreeItemId(self,self.root,HistName)
1456	refList = self.PatternTree.GetItemPyData(
1457	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1458	refList[generalData['Name']] = []
1459	return # success
1460
1461	def _Add_ImportMenu_smallangle(self,parent):
1462	'''configure the Small Angle Data menus accord to the readers found in _init_Imports
1463	'''
1464	submenu = wx.Menu()
1465	item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data',
1466	submenu, help='Import small angle data')
1467	for reader in self.ImportSmallAngleReaderlist:
1468	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
1469	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
1470	self.ImportMenuId[item.GetId()] = reader
1471	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1472	# item = submenu.Append(wx.ID_ANY,
1473	# help='Import small angle data, use file to try to determine format',
1474	# kind=wx.ITEM_NORMAL,text='guess format from file')
1475	# self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1476
1477	def OnImportSmallAngle(self,event):
1478	'''Called in response to an Import/Small Angle Data/... menu item
1479	to read a small angle diffraction data set.
1480	dict self.ImportMenuId is used to look up the specific
1481	reader item associated with the menu item, which will be
1482	None for the last menu item, which is the "guess" option
1483	where all appropriate formats will be tried.
1484
1485	'''
1486
1487	def GetSASDIparm(reader):
1488	parm = reader.instdict
1489	Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'],
1490	parm['wave'],0],'Azimuth':[0.,0.,0]}
1491	return Iparm,{}
1492
1493	# get a list of existing histograms
1494	SASDlist = []
1495	if self.PatternTree.GetCount():
1496	item, cookie = self.PatternTree.GetFirstChild(self.root)
1497	while item:
1498	name = self.PatternTree.GetItemText(item)
1499	if name.startswith('SASD ') and name not in SASDlist:
1500	SASDlist.append(name)
1501	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1502	# look up which format was requested
1503	reqrdr = self.ImportMenuId.get(event.GetId())
1504	rdlist = self.OnImportGeneric(
1505	reqrdr,self.ImportSmallAngleReaderlist,'Small Angle Data',multiple=True)
1506	if len(rdlist) == 0: return
1507	self.CheckNotebook()
1508	Iparm = None
1509	lastdatafile = ''
1510	newHistList = []
1511	for rd in rdlist:
1512	lastdatafile = rd.smallangleentry[0]
1513	HistName = rd.idstring
1514	HistName = 'SASD '+HistName
1515	# make new histogram names unique
1516	HistName = G2obj.MakeUniqueLabel(HistName,SASDlist)
1517	print 'Read small angle data '+str(HistName)+ \
1518	' from file '+str(self.lastimport)
1519	# data are read, now store them in the tree
1520	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1521	Iparm1,Iparm2 = GetSASDIparm(rd)
1522	# if 'T' in Iparm1['Type'][0]:
1523	# if not rd.clockWd and rd.GSAS:
1524	# rd.powderdata[0] *= 100. #put back the CW centideg correction
1525	# cw = np.diff(rd.powderdata[0])
1526	# rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1527	# rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1528	# rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1529	# if 'Itype' in Iparm2:
1530	# Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1531	# Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1532	# rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1533	# YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1534	# rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1535	# var = 1./rd.powderdata[2][Ibeg:Ifin]
1536	# var += WYIrd.powderdata[1]*2
1537	# var /= YI**2
1538	# rd.powderdata[2] = 1./var
1539	# rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1540	# rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1541	# rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1542	Tmin = min(rd.smallangledata[0])
1543	Tmax = max(rd.smallangledata[0])
1544	valuesdict = {
1545	'wtFactor':1.0,
1546	'Dummy':False,
1547	'ranId':ran.randint(0,sys.maxint),
1548	}
1549	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1550	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.smallangledata])
1551	self.PatternTree.SetItemPyData(
1552	self.PatternTree.AppendItem(Id,text='Comments'),
1553	rd.comments)
1554	self.PatternTree.SetItemPyData(
1555	self.PatternTree.AppendItem(Id,text='Limits'),
1556	[(Tmin,Tmax),[Tmin,Tmax]])
1557	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1558	self.PatternTree.SetItemPyData(
1559	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1560	[Iparm1,Iparm2])
1561	self.PatternTree.SetItemPyData(
1562	self.PatternTree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
1563	self.PatternTree.SetItemPyData(
1564	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1565	rd.Sample)
1566	self.PatternTree.SetItemPyData(
1567	self.PatternTree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
1568	self.PatternTree.Expand(Id)
1569	self.PatternTree.SelectItem(Id)
1570	newHistList.append(HistName)
1571
1572	if not newHistList: return # somehow, no new histograms
1573	return # success
1574
1575	def _init_Exports(self,menu):
1576	'''Find exporter routines and add them into menus
1577	'''
1578	# set up the top-level menus
1579	projectmenu = wx.Menu()
1580	item = menu.AppendMenu(
1581	wx.ID_ANY, 'Entire project as',
1582	projectmenu, help='Export entire project')
1583
1584	phasemenu = wx.Menu()
1585	item = menu.AppendMenu(
1586	wx.ID_ANY, 'Phase as',
1587	phasemenu, help='Export phase or sometimes phases')
1588
1589	powdermenu = wx.Menu()
1590	item = menu.AppendMenu(
1591	wx.ID_ANY, 'Powder data as',
1592	powdermenu, help='Export powder diffraction histogram(s)')
1593
1594	singlemenu = wx.Menu()
1595	item = menu.AppendMenu(
1596	wx.ID_ANY, 'Single crystal data as',
1597	singlemenu, help='Export single crystal histogram(s)')
1598
1599	imagemenu = wx.Menu()
1600	item = menu.AppendMenu(
1601	wx.ID_ANY, 'Image data as',
1602	imagemenu, help='Export powder image(s) data')
1603
1604	mapmenu = wx.Menu()
1605	item = menu.AppendMenu(
1606	wx.ID_ANY, 'Maps as',
1607	mapmenu, help='Export density map(s)')
1608
1609	# pdfmenu = wx.Menu()
1610	# item = menu.AppendMenu(
1611	# wx.ID_ANY, 'PDFs as',
1612	# pdfmenu, help='Export pair distribution function(s)')
1613
1614	# find all the exporter files
1615	pathlist = sys.path
1616	filelist = []
1617	for path in pathlist:
1618	for filename in glob.iglob(os.path.join(
1619	path,
1620	"G2export*.py")):
1621	filelist.append(filename)
1622	filelist = sorted(list(set(filelist))) # remove duplicates
1623	exporterlist = []
1624	# go through the routines and import them, saving objects that
1625	# have export routines (method Exporter)
1626	for filename in filelist:
1627	path,rootname = os.path.split(filename)
1628	pkg = os.path.splitext(rootname)[0]
1629	try:
1630	fp = None
1631	fp, fppath,desc = imp.find_module(pkg,[path,])
1632	pkg = imp.load_module(pkg,fp,fppath,desc)
1633	for clss in inspect.getmembers(pkg): # find classes defined in package
1634	if clss[0].startswith('_'): continue
1635	if inspect.isclass(clss[1]):
1636	# check if we have the required methods
1637	for m in 'Exporter','loadParmDict':
1638	if not hasattr(clss[1],m): break
1639	if not callable(getattr(clss[1],m)): break
1640	else:
1641	exporter = clss[1](self) # create an export instance
1642	exporterlist.append(exporter)
1643	except AttributeError:
1644	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1645	pass
1646	except ImportError:
1647	print 'Import_'+errprefix+': Error importing file'+str(filename)
1648	pass
1649	if fp: fp.close()
1650	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1651	for obj in exporterlist:
1652	#print 'exporter',obj
1653	for typ in obj.exporttype:
1654	if typ == "project":
1655	submenu = projectmenu
1656	elif typ == "phase":
1657	submenu = phasemenu
1658	elif typ == "powder":
1659	submenu = powdermenu
1660	elif typ == "single":
1661	submenu = singlemenu
1662	elif typ == "image":
1663	submenu = imagemenu
1664	elif typ == "map":
1665	submenu = mapmenu
1666	# elif typ == "pdf":
1667	# submenu = pdfmenu
1668	else:
1669	print("Error, unknown type in "+str(obj))
1670	break
1671	item = submenu.Append(
1672	wx.ID_ANY,
1673	help=obj.longFormatName,
1674	kind=wx.ITEM_NORMAL,
1675	text=obj.formatName)
1676	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1677	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1678
1679	#code to debug an Exporter. hard-coded the routine below, to allow a reload before use
1680	# def DebugExport(event):
1681	# print 'start reload'
1682	# reload(G2IO)
1683	# import G2export_pwdr as dev
1684	# reload(dev)
1685	# dev.ExportPowderFXYE(self).Exporter(event)
1686	# item = menu.Append(
1687	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1688	# help="debug exporter",text="test Export FXYE")
1689	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
1690	# # #self.ExportLookup[item.GetId()] = 'image'
1691	# self.ExportLookup[item.GetId()] = 'powder'
1692
1693	def _Add_ExportMenuItems(self,parent):
1694	# item = parent.Append(
1695	# help='Select PWDR item to enable',id=wx.ID_ANY,
1696	# kind=wx.ITEM_NORMAL,
1697	# text='Export Powder Patterns...')
1698	# self.ExportPattern.append(item)
1699	# item.Enable(False)
1700	# self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1701
1702	item = parent.Append(
1703	help='',id=wx.ID_ANY,
1704	kind=wx.ITEM_NORMAL,
1705	text='Export All Peak Lists...')
1706	self.ExportPeakList.append(item)
1707	item.Enable(True)
1708	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1709
1710	item = parent.Append(
1711	help='',id=wx.ID_ANY,
1712	kind=wx.ITEM_NORMAL,
1713	text='Export HKLs...')
1714	self.ExportHKL.append(item)
1715	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1716
1717	item = parent.Append(
1718	help='Select PDF item to enable',
1719	id=wx.ID_ANY,
1720	kind=wx.ITEM_NORMAL,
1721	text='Export PDF...')
1722	self.ExportPDF.append(item)
1723	item.Enable(False)
1724	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1725
1726	def FillMainMenu(self,menubar):
1727	'''Define contents of the main GSAS-II menu for the (main) data tree window
1728	in the mac, used also for the data item windows as well.
1729	'''
1730	File = wx.Menu(title='')
1731	menubar.Append(menu=File, title='&File')
1732	self._Add_FileMenuItems(File)
1733	Data = wx.Menu(title='')
1734	menubar.Append(menu=Data, title='Data')
1735	self._Add_DataMenuItems(Data)
1736	Calculate = wx.Menu(title='')
1737	menubar.Append(menu=Calculate, title='&Calculate')
1738	self._Add_CalculateMenuItems(Calculate)
1739	Import = wx.Menu(title='')
1740	menubar.Append(menu=Import, title='Import')
1741	self._Add_ImportMenu_Phase(Import)
1742	self._Add_ImportMenu_powder(Import)
1743	self._Add_ImportMenu_Sfact(Import)
1744	self._Add_ImportMenu_smallangle(Import)
1745	#======================================================================
1746	# Code to help develop/debug an importer, much is hard-coded below
1747	# but module is reloaded before each use, allowing faster testing
1748	# def DebugImport(event):
1749	# print 'start reload'
1750	# import G2phase_ISO as dev
1751	# reload(dev)
1752	# rd = dev.ISODISTORTPhaseReader()
1753	# self.ImportMenuId[event.GetId()] = rd
1754	# self.OnImportPhase(event)
1755	# or ----------------------------------------------------------------------
1756	#self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader')
1757	# special debug code
1758	# or ----------------------------------------------------------------------
1759	# filename = '/Users/toby/projects/branton/subgroup_cif.txt'
1760	# fp = open(filename,'Ur')
1761	# if not rd.ContentsValidator(fp):
1762	# print 'not validated'
1763	# # make a list of used phase ranId's
1764	# phaseRIdList = []
1765	# sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1766	# if sub:
1767	# item, cookie = self.PatternTree.GetFirstChild(sub)
1768	# while item:
1769	# phaseName = self.PatternTree.GetItemText(item)
1770	# ranId = self.PatternTree.GetItemPyData(item).get('ranId')
1771	# if ranId: phaseRIdList.append(ranId)
1772	# item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1773	# if rd.Reader(filename,fp,usedRanIdList=phaseRIdList):
1774	# print 'read OK'
1775	# item = Import.Append(
1776	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1777	# help="debug importer",text="test importer")
1778	# self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId())
1779	#======================================================================
1780	self.ExportMenu = wx.Menu(title='')
1781	menubar.Append(menu=self.ExportMenu, title='Export')
1782	self._init_Exports(self.ExportMenu)
1783	self._Add_ExportMenuItems(self.ExportMenu)
1784	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1785	morehelpitems=[('&Tutorials','Tutorials')])
1786	menubar.Append(menu=HelpMenu,title='&Help')
1787
1788	def _init_ctrls(self, parent):
1789	wx.Frame.__init__(self, name='GSASII', parent=parent,
1790	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1791	clientSize = wx.ClientDisplayRect()
1792	Size = self.GetSize()
1793	xPos = clientSize[2]-Size[0]
1794	self.SetPosition(wx.Point(xPos,clientSize[1]))
1795	self._init_Imports()
1796	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1797	self.MakePDF = []
1798	self.Refine = []
1799	self.SeqRefine = []
1800	#self.ExportPattern = []
1801	self.ExportPeakList = []
1802	self.ExportHKL = []
1803	self.ExportPDF = []
1804	self.ExportPhase = []
1805	self.ExportCIF = []
1806	#
1807	self.GSASIIMenu = wx.MenuBar()
1808	self.FillMainMenu(self.GSASIIMenu)
1809	self.SetMenuBar(self.GSASIIMenu)
1810	self.Bind(wx.EVT_SIZE, self.OnSize)
1811	self.CreateStatusBar()
1812	self.mainPanel = wx.Panel(self,-1)
1813
1814	wxID_PATTERNTREE = wx.NewId()
1815	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1816	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1817	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1818	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1819	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1820	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1821	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1822	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1823	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1824	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1825	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1826	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1827	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1828
1829	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1830	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1831	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1832	plotFrame.Show()
1833
1834	self.dataDisplay = None
1835
1836	def __init__(self, parent):
1837	self.ExportLookup = {}
1838	self._init_ctrls(parent)
1839	self.Image = wx.Image(
1840	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1841	wx.BITMAP_TYPE_ICO)
1842	if "wxMSW" in wx.PlatformInfo:
1843	img = self.Image.Scale(16, 16).ConvertToBitmap()
1844	elif "wxGTK" in wx.PlatformInfo:
1845	img = self.Image.Scale(22, 22).ConvertToBitmap()
1846	else:
1847	img = self.Image.ConvertToBitmap()
1848	self.SetIcon(wx.IconFromBitmap(img))
1849	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1850	# various defaults
1851	self.oldFocus = None
1852	self.GSASprojectfile = ''
1853	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1854	self.undofile = ''
1855	self.TreeItemDelete = False
1856	self.Offset = [0.0,0.0]
1857	self.delOffset = .02
1858	self.refOffset = -100.0
1859	self.refDelt = .01
1860	self.Weight = False
1861	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1862	self.IfPlot = False
1863	self.PatternId = 0
1864	self.PickId = 0
1865	self.PeakTable = []
1866	self.LimitsTable = []
1867	self.HKL = []
1868	self.Lines = []
1869	self.itemPicked = None
1870	self.dataFrame = None
1871	self.Interpolate = 'nearest'
1872	self.ContourColor = 'Paired'
1873	self.VcovColor = 'RdYlGn'
1874	self.RamaColor = 'Blues'
1875	self.Projection = 'equal area'
1876	self.logPlot = False
1877	self.qPlot = False
1878	self.sqPlot = False
1879	self.ErrorBars = False
1880	self.Contour = False
1881	self.Legend = False
1882	self.SinglePlot = False
1883	self.SubBack = False
1884	self.plotView = 0
1885	self.Image = 0
1886	self.oldImagefile = ''
1887	self.ImageZ = []
1888	self.Integrate = 0
1889	self.imageDefault = {}
1890	self.Sngl = 0
1891	self.ifGetRing = False
1892	self.MaskKey = '' #trigger for making image masks
1893	self.StrainKey = '' #ditto for new strain d-zeros
1894	arg = sys.argv
1895	if len(arg) > 1:
1896	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1897	self.dirname = os.path.dirname(arg[1])
1898	if self.dirname: os.chdir(self.dirname)
1899	try:
1900	G2IO.ProjFileOpen(self)
1901	self.PatternTree.Expand(self.root)
1902	for item in self.Refine: item.Enable(True)
1903	for item in self.SeqRefine: item.Enable(True)
1904	except:
1905	print 'Error opening file',arg[1]
1906
1907	def OnSize(self,event):
1908	'Called when the main window is resized. Not sure why'
1909	w,h = self.GetClientSizeTuple()
1910	self.mainPanel.SetSize(wx.Size(w,h))
1911	self.PatternTree.SetSize(wx.Size(w,h))
1912
1913	def OnPatternTreeSelChanged(self, event):
1914	'''Called when a data tree item is selected'''
1915	if self.TreeItemDelete:
1916	self.TreeItemDelete = False
1917	else:
1918	pltNum = self.G2plotNB.nb.GetSelection()
1919	if pltNum >= 0: #to avoid the startup with no plot!
1920	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1921	pltPlot = pltPage.figure
1922	item = event.GetItem()
1923	G2gd.MovePatternTreeToGrid(self,item)
1924	if self.oldFocus:
1925	self.oldFocus.SetFocus()
1926
1927	def OnPatternTreeItemCollapsed(self, event):
1928	'Called when a tree item is collapsed'
1929	event.Skip()
1930
1931	def OnPatternTreeItemExpanded(self, event):
1932	'Called when a tree item is expanded'
1933	event.Skip()
1934
1935	def OnPatternTreeItemDelete(self, event):
1936	'Called when a tree item is deleted -- not sure what this does'
1937	self.TreeItemDelete = True
1938
1939	def OnPatternTreeItemActivated(self, event):
1940	'Called when a tree item is activated'
1941	event.Skip()
1942
1943	def OnPatternTreeKeyDown(self,event):
1944	'Not sure what this does'
1945	key = event.GetKeyCode()
1946	item = self.PickId
1947	if type(item) is int: return # is this the toplevel in tree?
1948	if key == wx.WXK_UP:
1949	self.oldFocus = wx.Window.FindFocus()
1950	self.PatternTree.GetPrevSibling(item)
1951	elif key == wx.WXK_DOWN:
1952	self.oldFocus = wx.Window.FindFocus()
1953	self.PatternTree.GetNextSibling(item)
1954
1955	def OnReadPowderPeaks(self,event):
1956	'Bound to menu Data/Read Powder Peaks -- still needed?'
1957	Cuka = 1.54052
1958	self.CheckNotebook()
1959	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1960	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1961	try:
1962	if dlg.ShowModal() == wx.ID_OK:
1963	self.HKL = []
1964	self.powderfile = dlg.GetPath()
1965	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1966	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1967	data = ['PKS',Cuka,0.0]
1968	names = ['Type','Lam','Zero']
1969	codes = [0,0,0]
1970	inst = [G2IO.makeInstDict(names,data,codes),{}]
1971	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1972	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1973	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1974	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1975	self.PatternTree.Expand(Id)
1976	self.PatternTree.SelectItem(Id)
1977	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1978	finally:
1979	dlg.Destroy()
1980
1981	def OnImageRead(self,event):
1982	'Called to read in an image in any known format'
1983	self.CheckNotebook()
1984	dlg = wx.FileDialog(
1985	self, 'Choose image files', '.', '',
1986	'Any supported image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png)\|'
1987	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png;*.zip\|'
1988	'European detector file (.edf)\|.edf\|'
1989	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1990	'MAR file (.mar)\|.mar\|'
1991	'GE Image (.avg;.sum)\|.avg;.sum\|'
1992	'ADSC Image (.img)\|.img\|'
1993	'GSAS-II Image (.G2img)\|.G2img\|'
1994	'Portable Network Graphics image (.png)\|.png\|'
1995	'Zip archive (.zip)\|.zip\|'
1996	'All files (.)\|.',
1997	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1998	try:
1999	if dlg.ShowModal() == wx.ID_OK:
2000	imagefiles = dlg.GetPaths()
2001	imagefiles.sort()
2002	for imagefile in imagefiles:
2003	# if a zip file, open and extract
2004	if os.path.splitext(imagefile)[1].lower() == '.zip':
2005	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
2006	if extractedfile is not None and extractedfile != imagefile:
2007	imagefile = extractedfile
2008	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
2009	if Comments:
2010	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
2011	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2012	Imax = np.amax(Image)
2013	Imin = max(0.0,np.amin(Image)) #force positive
2014	if self.imageDefault:
2015	Data = copy.copy(self.imageDefault)
2016	Data['showLines'] = True
2017	Data['ring'] = []
2018	Data['rings'] = []
2019	Data['cutoff'] = 10
2020	Data['pixLimit'] = 20
2021	Data['edgemin'] = 100000000
2022	Data['calibdmin'] = 0.5
2023	Data['calibskip'] = 0
2024	Data['ellipses'] = []
2025	Data['calibrant'] = ''
2026	Data['GonioAngles'] = [0.,0.,0.]
2027	Data['DetDepth'] = 0.
2028	Data['DetDepthRef'] = False
2029	else:
2030	Data['type'] = 'PWDR'
2031	Data['color'] = 'Paired'
2032	Data['tilt'] = 0.0
2033	Data['rotation'] = 0.0
2034	Data['showLines'] = False
2035	Data['ring'] = []
2036	Data['rings'] = []
2037	Data['cutoff'] = 10
2038	Data['pixLimit'] = 20
2039	Data['calibdmin'] = 0.5
2040	Data['calibskip'] = 0
2041	Data['edgemin'] = 100000000
2042	Data['ellipses'] = []
2043	Data['GonioAngles'] = [0.,0.,0.]
2044	Data['DetDepth'] = 0.
2045	Data['DetDepthRef'] = False
2046	Data['calibrant'] = ''
2047	Data['IOtth'] = [2.0,5.0]
2048	Data['LRazimuth'] = [135,225]
2049	Data['azmthOff'] = 0.0
2050	Data['outChannels'] = 2500
2051	Data['outAzimuths'] = 1
2052	Data['centerAzm'] = False
2053	Data['fullIntegrate'] = False
2054	Data['setRings'] = False
2055	Data['background image'] = ['',-1.0]
2056	Data['dark image'] = ['',-1.0]
2057	Data['setDefault'] = False
2058	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2059	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2060	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2061	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2062	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
2063	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
2064	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
2065	self.PickId = Id
2066	self.Image = Id
2067	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2068	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
2069	finally:
2070	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
2071	os.chdir(path)
2072	dlg.Destroy()
2073
2074	def CheckNotebook(self):
2075	'''Make sure the data tree has the minimally expected controls.
2076	(BHT) correct?
2077	'''
2078	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
2079	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
2080	self.PatternTree.SetItemPyData(sub,[''])
2081	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
2082	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
2083	self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls))
2084	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
2085	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
2086	self.PatternTree.SetItemPyData(sub,{})
2087	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
2088	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
2089	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
2090	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
2091	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
2092	self.PatternTree.SetItemPyData(sub,{})
2093	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
2094	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
2095	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
2096	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
2097
2098	class CopyDialog(wx.Dialog):
2099	'''Creates a dialog for copying control settings between
2100	data tree items'''
2101	def __init__(self,parent,title,text,data):
2102	wx.Dialog.__init__(self,parent,-1,title,
2103	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2104	self.data = data
2105	panel = wx.Panel(self)
2106	mainSizer = wx.BoxSizer(wx.VERTICAL)
2107	topLabl = wx.StaticText(panel,-1,text)
2108	mainSizer.Add((10,10),1)
2109	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2110	mainSizer.Add((10,10),1)
2111	ncols = len(data)/40+1
2112	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
2113	for id,item in enumerate(self.data):
2114	ckbox = wx.CheckBox(panel,id,item[1])
2115	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
2116	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
2117	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2118	OkBtn = wx.Button(panel,-1,"Ok")
2119	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2120	cancelBtn = wx.Button(panel,-1,"Cancel")
2121	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2122	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2123	btnSizer.Add((20,20),1)
2124	btnSizer.Add(OkBtn)
2125	btnSizer.Add((20,20),1)
2126	btnSizer.Add(cancelBtn)
2127	btnSizer.Add((20,20),1)
2128
2129	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2130	panel.SetSizer(mainSizer)
2131	panel.Fit()
2132	self.Fit()
2133
2134	def OnCopyChange(self,event):
2135	id = event.GetId()
2136	self.data[id][0] = self.FindWindowById(id).GetValue()
2137
2138	def OnOk(self,event):
2139	parent = self.GetParent()
2140	parent.Raise()
2141	self.EndModal(wx.ID_OK)
2142
2143	def OnCancel(self,event):
2144	parent = self.GetParent()
2145	parent.Raise()
2146	self.EndModal(wx.ID_CANCEL)
2147
2148	def GetData(self):
2149	return self.data
2150
2151	class SumDialog(wx.Dialog):
2152	'Allows user to supply scale factor(s) when summing data'
2153	def __init__(self,parent,title,text,dataType,data):
2154	wx.Dialog.__init__(self,parent,-1,title,
2155	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2156	self.data = data
2157	panel = wx.Panel(self)
2158	mainSizer = wx.BoxSizer(wx.VERTICAL)
2159	topLabl = wx.StaticText(panel,-1,text)
2160	mainSizer.Add((10,10),1)
2161	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2162	mainSizer.Add((10,10),1)
2163	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
2164	for id,item in enumerate(self.data[:-1]):
2165	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
2166	name.SetEditable(False)
2167	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
2168	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
2169	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
2170	dataGridSizer.Add(scale,0,wx.LEFT,10)
2171	dataGridSizer.Add(name,0,wx.RIGHT,10)
2172	if dataType:
2173	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
2174	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
2175	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
2176	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
2177	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
2178	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
2179	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2180	OkBtn = wx.Button(panel,-1,"Ok")
2181	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2182	cancelBtn = wx.Button(panel,-1,"Cancel")
2183	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2184	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2185	btnSizer.Add((20,20),1)
2186	btnSizer.Add(OkBtn)
2187	btnSizer.Add((20,20),1)
2188	btnSizer.Add(cancelBtn)
2189	btnSizer.Add((20,20),1)
2190
2191	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2192	panel.SetSizer(mainSizer)
2193	panel.Fit()
2194	self.Fit()
2195
2196	def OnScaleChange(self,event):
2197	id = event.GetId()
2198	value = self.FindWindowById(id).GetValue()
2199	try:
2200	self.data[id][0] = float(value)
2201	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
2202	except ValueError:
2203	if value and '-' not in value[0]:
2204	print 'bad input - numbers only'
2205	self.FindWindowById(id).SetValue('0.000')
2206
2207	def OnNameChange(self,event):
2208	self.data[-1] = self.name.GetValue()
2209
2210	def OnOk(self,event):
2211	parent = self.GetParent()
2212	parent.Raise()
2213	self.EndModal(wx.ID_OK)
2214
2215	def OnCancel(self,event):
2216	parent = self.GetParent()
2217	parent.Raise()
2218	self.EndModal(wx.ID_CANCEL)
2219
2220	def GetData(self):
2221	return self.data
2222
2223	def OnPwdrSum(self,event):
2224	'Sum together powder data(?)'
2225	TextList = []
2226	DataList = []
2227	SumList = []
2228	Names = []
2229	Inst = None
2230	SumItemList = []
2231	Comments = ['Sum equals: \n']
2232	if self.PatternTree.GetCount():
2233	item, cookie = self.PatternTree.GetFirstChild(self.root)
2234	while item:
2235	name = self.PatternTree.GetItemText(item)
2236	Names.append(name)
2237	if 'PWDR' in name:
2238	TextList.append([0.0,name])
2239	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
2240	if not Inst:
2241	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
2242	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2243	if len(TextList) < 2:
2244	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
2245	return
2246	TextList.append('default_sum_name')
2247	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
2248	try:
2249	if dlg.ShowModal() == wx.ID_OK:
2250	lenX = 0
2251	Xminmax = [0,0]
2252	Xsum = []
2253	Ysum = []
2254	Vsum = []
2255	result = dlg.GetData()
2256	for i,item in enumerate(result[:-1]):
2257	scale,name = item
2258	data = DataList[i]
2259	if scale:
2260	Comments.append("%10.3f %s" % (scale,' * '+name))
2261	x,y,w,yc,yb,yd = data #numpy arrays!
2262	v = 1./w
2263	if lenX:
2264	if lenX != len(x):
2265	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
2266	'\nExpected:'+str(lenX)+ \
2267	'\nFound: '+str(len(x))+'\nfor '+name)
2268	return
2269	else:
2270	lenX = len(x)
2271	if Xminmax[1]:
2272	if Xminmax != [x[0],x[-1]]:
2273	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
2274	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
2275	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
2276	return
2277	else:
2278	for j,yi in enumerate(y):
2279	Ysum[j] += scale*yi
2280	Vsum[j] += abs(scale)*v[j]
2281	else:
2282	Xminmax = [x[0],x[-1]]
2283	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
2284	for j,yi in enumerate(y):
2285	Xsum.append(x[j])
2286	Ysum.append(scale*yi)
2287	Vsum.append(abs(scale*v[j]))
2288	Wsum = 1./np.array(Vsum)
2289	outname = 'PWDR '+result[-1]
2290	Id = 0
2291	if outname in Names:
2292	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2293	try:
2294	if dlg2.ShowModal() == wx.ID_OK:
2295	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2296	self.PatternTree.Delete(Id)
2297	finally:
2298	dlg2.Destroy()
2299	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2300	if Id:
2301	Sample = G2pdG.SetDefaultSample()
2302	valuesdict = {
2303	'wtFactor':1.0,
2304	'Dummy':False,
2305	'ranId':ran.randint(0,sys.maxint),
2306	}
2307	self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum),
2308	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
2309	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2310	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
2311	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
2312	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
2313	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
2314	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
2315	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
2316	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
2317	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2318	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
2319	self.PatternTree.SelectItem(Id)
2320	self.PatternTree.Expand(Id)
2321	finally:
2322	dlg.Destroy()
2323
2324	def OnImageSum(self,event):
2325	'Sum together image data(?)'
2326	TextList = []
2327	DataList = []
2328	SumList = []
2329	Names = []
2330	Inst = []
2331	SumItemList = []
2332	Comments = ['Sum equals: \n']
2333	if self.PatternTree.GetCount():
2334	item, cookie = self.PatternTree.GetFirstChild(self.root)
2335	while item:
2336	name = self.PatternTree.GetItemText(item)
2337	Names.append(name)
2338	if 'IMG' in name:
2339	TextList.append([0.0,name])
2340	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
2341	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
2342	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2343	if len(TextList) < 2:
2344	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
2345	return
2346	TextList.append('default_sum_name')
2347	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
2348	try:
2349	if dlg.ShowModal() == wx.ID_OK:
2350	imSize = 0
2351	result = dlg.GetData()
2352	First = True
2353	Found = False
2354	for i,item in enumerate(result[:-1]):
2355	scale,name = item
2356	data = DataList[i]
2357	if scale:
2358	Found = True
2359	Comments.append("%10.3f %s" % (scale,' * '+name))
2360	Npix,imagefile = data
2361	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
2362	if First:
2363	newImage = np.zeros_like(image)
2364	First = False
2365	if imSize:
2366	if imSize != Npix:
2367	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
2368	'\nExpected:'+str(imSize)+ \
2369	'\nFound: '+str(Npix)+'\nfor '+name)
2370	return
2371	newImage = newImage+scale*image
2372	else:
2373	imSize = Npix
2374	newImage = newImage+scale*image
2375	del(image)
2376	if not Found:
2377	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
2378	return
2379
2380	newImage = np.asfarray(newImage,dtype=np.float32)
2381	outname = 'IMG '+result[-1]
2382	Id = 0
2383	if outname in Names:
2384	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2385	try:
2386	if dlg2.ShowModal() == wx.ID_OK:
2387	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2388	finally:
2389	dlg2.Destroy()
2390	else:
2391	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2392	if Id:
2393	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
2394	'G2img files (.G2img)\|.G2img',
2395	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2396	if dlg.ShowModal() == wx.ID_OK:
2397	newimagefile = dlg.GetPath()
2398	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
2399	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
2400	Imax = np.amax(newImage)
2401	Imin = np.amin(newImage)
2402	newImage = []
2403	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
2404	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2405	del(newImage)
2406	if self.imageDefault:
2407	Data = copy.copy(self.imageDefault)
2408	Data['showLines'] = True
2409	Data['ring'] = []
2410	Data['rings'] = []
2411	Data['cutoff'] = 10
2412	Data['pixLimit'] = 20
2413	Data['ellipses'] = []
2414	Data['calibrant'] = ''
2415	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2416	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2417	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2418	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2419	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
2420	self.PatternTree.SelectItem(Id)
2421	self.PatternTree.Expand(Id)
2422	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2423	self.Image = self.PickId
2424	finally:
2425	dlg.Destroy()
2426
2427	def OnAddPhase(self,event):
2428	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2429	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2430	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2431	else:
2432	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2433	PhaseName = ''
2434	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2435	style=wx.OK)
2436	if dlg.ShowModal() == wx.ID_OK:
2437	PhaseName = dlg.GetValue()
2438	dlg.Destroy()
2439	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2440	E,SGData = G2spc.SpcGroup('P 1')
2441	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2442
2443	def OnDeletePhase(self,event):
2444	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2445	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2446	if self.dataFrame:
2447	self.dataFrame.Clear()
2448	TextList = []
2449	DelList = []
2450	DelItemList = []
2451	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2452	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2453	else:
2454	return
2455	if sub:
2456	item, cookie = self.PatternTree.GetFirstChild(sub)
2457	while item:
2458	TextList.append(self.PatternTree.GetItemText(item))
2459	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2460	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2461	try:
2462	if dlg.ShowModal() == wx.ID_OK:
2463	result = dlg.GetSelections()
2464	for i in result: DelList.append([i,TextList[i]])
2465	item, cookie = self.PatternTree.GetFirstChild(sub)
2466	i = 0
2467	while item:
2468	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2469	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2470	i += 1
2471	for item in DelItemList:
2472	name = self.PatternTree.GetItemText(item)
2473	self.PatternTree.Delete(item)
2474	self.G2plotNB.Delete(name)
2475	item, cookie = self.PatternTree.GetFirstChild(self.root)
2476	while item:
2477	name = self.PatternTree.GetItemText(item)
2478	if 'PWDR' in name:
2479	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2480	refList = self.PatternTree.GetItemPyData(Id)
2481	for i,item in DelList:
2482	del(refList[item])
2483	self.PatternTree.SetItemPyData(Id,refList)
2484	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2485	finally:
2486	dlg.Destroy()
2487
2488	def OnRenameData(self,event):
2489	'Renames an existing phase. Called by Data/Rename Phase menu'
2490	name = self.PatternTree.GetItemText(self.PickId)
2491	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2492	dataType = name[:name.index(' ')+1] #includes the ' '
2493	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2494	defaultValue=name[name.index(' ')+1:])
2495	try:
2496	if dlg.ShowModal() == wx.ID_OK:
2497	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2498	finally:
2499	dlg.Destroy()
2500
2501	def GetFileList(self,fileType,skip=None): #potentially useful?
2502	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2503	fileList = []
2504	Source = ''
2505	id, cookie = self.PatternTree.GetFirstChild(self.root)
2506	while id:
2507	name = self.PatternTree.GetItemText(id)
2508	if fileType in name:
2509	if id == skip:
2510	Source = name
2511	else:
2512	fileList.append([False,name,id])
2513	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2514	if skip:
2515	return fileList,Source
2516	else:
2517	return fileList
2518
2519	def OnDataDelete(self, event):
2520	'''Delete one or more histograms from data tree. Called by the
2521	Data/DeleteData menu
2522	'''
2523	TextList = ['All Data']
2524	DelList = []
2525	DelItemList = []
2526	ifPWDR = False
2527	ifSASD = False
2528	ifIMG = False
2529	ifHKLF = False
2530	ifPDF = False
2531	if self.PatternTree.GetCount():
2532	item, cookie = self.PatternTree.GetFirstChild(self.root)
2533	while item:
2534	name = self.PatternTree.GetItemText(item)
2535	if name not in ['Notebook','Controls','Covariance','Constraints',
2536	'Restraints','Phases','Rigid bodies']:
2537	if 'PWDR' in name: ifPWDR = True
2538	if 'SASD' in name: ifSASD = True
2539	if 'IMG' in name: ifIMG = True
2540	if 'HKLF' in name: ifHKLF = True
2541	if 'PDF' in name: ifPDF = True
2542	TextList.append(name)
2543	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2544	if ifPWDR: TextList.insert(1,'All PWDR')
2545	if ifSASD: TextList.insert(1,'All SASD')
2546	if ifIMG: TextList.insert(1,'All IMG')
2547	if ifHKLF: TextList.insert(1,'All HKLF')
2548	if ifPDF: TextList.insert(1,'All PDF')
2549	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2550	try:
2551	if dlg.ShowModal() == wx.ID_OK:
2552	result = dlg.GetSelections()
2553	for i in result: DelList.append(TextList[i])
2554	if 'All Data' in DelList:
2555	DelList = [item for item in TextList if item[:3] != 'All']
2556	elif 'All PWDR' in DelList:
2557	DelList = [item for item in TextList if item[:4] == 'PWDR']
2558	elif 'All SASD' in DelList:
2559	DelList = [item for item in TextList if item[:4] == 'SASD']
2560	elif 'All IMG' in DelList:
2561	DelList = [item for item in TextList if item[:3] == 'IMG']
2562	elif 'All HKLF' in DelList:
2563	DelList = [item for item in TextList if item[:4] == 'HKLF']
2564	elif 'All PDF' in DelList:
2565	DelList = [item for item in TextList if item[:3] == 'PDF']
2566	item, cookie = self.PatternTree.GetFirstChild(self.root)
2567	while item:
2568	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2569	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2570	for item in DelItemList:
2571	self.PatternTree.Delete(item)
2572	self.PickId = 0
2573	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2574	finally:
2575	dlg.Destroy()
2576
2577	def OnFileOpen(self, event, filename=None):
2578	'''Reads in a GSAS-II .gpx project file in response to the
2579	File/Open Project menu button
2580	'''
2581	result = wx.ID_OK
2582	Id = 0
2583	if self.PatternTree.GetChildrenCount(self.root,False):
2584	if self.dataFrame:
2585	self.dataFrame.Clear()
2586	dlg = wx.MessageDialog(
2587	self,
2588	'Do you want to overwrite the current project? '
2589	'Any unsaved changes will be lost. Press OK to continue.',
2590	'Overwrite?', wx.OK \| wx.CANCEL)
2591	try:
2592	result = dlg.ShowModal()
2593	if result == wx.ID_OK:
2594	self.PatternTree.DeleteChildren(self.root)
2595	self.GSASprojectfile = ''
2596	if self.HKL: self.HKL = []
2597	if self.G2plotNB.plotList:
2598	self.G2plotNB.clear()
2599	finally:
2600	dlg.Destroy()
2601	if result != wx.ID_OK: return
2602
2603	if not filename:
2604	if self.dataDisplay: self.dataDisplay.Destroy()
2605	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2606	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2607	try:
2608	if dlg.ShowModal() != wx.ID_OK: return
2609	self.GSASprojectfile = dlg.GetPath()
2610	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2611	self.dirname = dlg.GetDirectory()
2612	finally:
2613	dlg.Destroy()
2614	else:
2615	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2616	self.dirname = os.path.split(filename)[0]
2617
2618	G2IO.ProjFileOpen(self)
2619	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2620	self.PatternTree.Expand(self.root)
2621	self.HKL = []
2622	item, cookie = self.PatternTree.GetFirstChild(self.root)
2623	while item and not Id:
2624	name = self.PatternTree.GetItemText(item)
2625	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
2626	Id = item
2627	elif name == 'Controls':
2628	data = self.PatternTree.GetItemPyData(item)
2629	if data:
2630	for item in self.Refine: item.Enable(True)
2631	for item in self.SeqRefine: item.Enable(True)
2632	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2633	if Id:
2634	self.PatternTree.SelectItem(Id)
2635	self.CheckNotebook()
2636	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2637
2638	def OnFileClose(self, event):
2639	'''Clears the data tree in response to the
2640	File/New Project menu button. User is given option to save
2641	the project.
2642	'''
2643	if self.dataFrame:
2644	self.dataFrame.Clear()
2645	self.dataFrame.SetLabel('GSAS-II data display')
2646	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2647	try:
2648	result = dlg.ShowModal()
2649	if result == wx.ID_OK:
2650	self.OnFileSaveMenu(event)
2651	if result != wx.ID_CANCEL:
2652	self.GSASprojectfile = ''
2653	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2654	self.PatternTree.DeleteChildren(self.root)
2655	if self.HKL: self.HKL = []
2656	if self.G2plotNB.plotList:
2657	self.G2plotNB.clear()
2658	finally:
2659	dlg.Destroy()
2660
2661	def OnFileSave(self, event):
2662	'''Save the current project in response to the
2663	File/Save Project menu button
2664	'''
2665
2666	if self.GSASprojectfile:
2667	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2668	G2IO.ProjFileSave(self)
2669	else:
2670	self.OnFileSaveas(event)
2671
2672	def OnFileSaveas(self, event):
2673	'''Save the current project in response to the
2674	File/Save as menu button
2675	'''
2676	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2677	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2678	try:
2679	if dlg.ShowModal() == wx.ID_OK:
2680	self.GSASprojectfile = dlg.GetPath()
2681	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2682	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2683	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2684	G2IO.ProjFileSave(self)
2685	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2686	finally:
2687	dlg.Destroy()
2688
2689	def ExitMain(self, event):
2690	'''Called if the main window is closed'''
2691	if self.undofile:
2692	os.remove(self.undofile)
2693	sys.exit()
2694
2695	def OnFileExit(self, event):
2696	'''Called in response to the File/Quit menu button'''
2697	if self.dataFrame:
2698	self.dataFrame.Clear()
2699	self.dataFrame.Destroy()
2700	self.Close()
2701
2702	# def OnExportPatterns(self,event):
2703	# names = ['All']
2704	# exports = []
2705	# item, cookie = self.PatternTree.GetFirstChild(self.root)
2706	# while item:
2707	# name = self.PatternTree.GetItemText(item)
2708	# if 'PWDR' in name:
2709	# names.append(name)
2710	# item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2711	# if names:
2712	# dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2713	# if dlg.ShowModal() == wx.ID_OK:
2714	# sel = dlg.GetSelections()
2715	# if sel[0] == 0:
2716	# exports = names[1:]
2717	# else:
2718	# for x in sel:
2719	# exports.append(names[x])
2720	# dlg.Destroy()
2721	# if exports:
2722	# dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2723	# 'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2724	# wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2725	# try:
2726	# if dlg.ShowModal() == wx.ID_OK:
2727	# powderfile = dlg.GetPath()
2728	# powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2729	# if 'fxye' in powderfile:
2730	# G2IO.powderFxyeSave(self,exports,powderfile)
2731	# else: #just xye
2732	# G2IO.powderXyeSave(self,exports,powderfile)
2733	# finally:
2734	# dlg.Destroy()
2735
2736	def OnExportPeakList(self,event):
2737	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2738	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2739	try:
2740	if dlg.ShowModal() == wx.ID_OK:
2741	self.peaklistfile = dlg.GetPath()
2742	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2743	file = open(self.peaklistfile,'w')
2744	item, cookie = self.PatternTree.GetFirstChild(self.root)
2745	while item:
2746	name = self.PatternTree.GetItemText(item)
2747	if 'PWDR' in name:
2748	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2749	while item2:
2750	name2 = self.PatternTree.GetItemText(item2)
2751	if name2 == 'Peak List':
2752	peaks = self.PatternTree.GetItemPyData(item2)
2753	file.write("%s \n" % (name+' Peak List'))
2754	for peak in peaks:
2755	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2756	(peak[0],peak[2],peak[4],peak[6]))
2757	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2758	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2759	file.close()
2760	finally:
2761	dlg.Destroy()
2762
2763	def OnExportHKL(self,event):
2764	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2765	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2766	try:
2767	if dlg.ShowModal() == wx.ID_OK:
2768	self.peaklistfile = dlg.GetPath()
2769	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2770	file = open(self.peaklistfile,'w')
2771	item, cookie = self.PatternTree.GetFirstChild(self.root)
2772	while item:
2773	name = self.PatternTree.GetItemText(item)
2774	if 'PWDR' in name:
2775	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2776	while item2:
2777	name2 = self.PatternTree.GetItemText(item2)
2778	if name2 == 'Reflection Lists':
2779	data = self.PatternTree.GetItemPyData(item2)
2780	phases = data.keys()
2781	for phase in phases:
2782	peaks = data[phase]
2783	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2784	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2785	for peak in peaks:
2786	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2787	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2788	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2789	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2790	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2791	file.close()
2792	finally:
2793	dlg.Destroy()
2794
2795	def OnExportPDF(self,event):
2796	#need S(Q) and G(R) to be saved here - probably best from selection?
2797	names = ['All']
2798	exports = []
2799	item, cookie = self.PatternTree.GetFirstChild(self.root)
2800	while item:
2801	name = self.PatternTree.GetItemText(item)
2802	if 'PDF' in name:
2803	names.append(name)
2804	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2805	if names:
2806	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2807	if dlg.ShowModal() == wx.ID_OK:
2808	sel = dlg.GetSelections()
2809	if sel[0] == 0:
2810	exports = names[1:]
2811	else:
2812	for x in sel:
2813	exports.append(names[x])
2814	dlg.Destroy()
2815	if exports:
2816	G2IO.PDFSave(self,exports)
2817
2818	def OnMakePDFs(self,event):
2819	'''Calculates PDFs
2820	'''
2821	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2822	TextList = ['All PWDR']
2823	PDFlist = []
2824	Names = []
2825	if self.PatternTree.GetCount():
2826	id, cookie = self.PatternTree.GetFirstChild(self.root)
2827	while id:
2828	name = self.PatternTree.GetItemText(id)
2829	Names.append(name)
2830	if 'PWDR' in name:
2831	TextList.append(name)
2832	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2833	if len(TextList) == 1:
2834	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2835	return
2836	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2837	try:
2838	if dlg.ShowModal() == wx.ID_OK:
2839	result = dlg.GetSelections()
2840	for i in result: PDFlist.append(TextList[i])
2841	if 0 in result:
2842	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2843	for item in PDFlist:
2844	PWDRname = item[4:]
2845	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2846	Data = {
2847	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2848	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2849	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2850	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2851	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2852	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2853	'Lorch':True,}
2854	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2855	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2856	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2857	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2858	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2859	for item in self.ExportPDF: item.Enable(True)
2860	finally:
2861	dlg.Destroy()
2862
2863	def GetPWDRdatafromTree(self,PWDRname):
2864	''' Returns powder data from GSASII tree
2865
2866	:param str PWDRname: a powder histogram name as obtained from
2867	:meth:`GSASIIstruct.GetHistogramNames`
2868
2869	:returns: PWDRdata = powder data dictionary with
2870	Powder data arrays, Limits, Instrument Parameters,
2871	Sample Parameters
2872	'''
2873	PWDRdata = {}
2874	try:
2875	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2876	except ValueError:
2877	PWDRdata['wtFactor'] = 1.0
2878	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2879	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2880	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2881	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2882	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2883	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2884	if 'ranId' not in PWDRdata: # patch, add a random Id
2885	PWDRdata['ranId'] = ran.randint(0,sys.maxint)
2886	if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point
2887	PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId']
2888	return PWDRdata
2889
2890	def GetHKLFdatafromTree(self,HKLFname):
2891	''' Returns single crystal data from GSASII tree
2892
2893	:param str HKLFname: a single crystal histogram name as obtained
2894	from
2895	:meth:`GSASIIstruct.GetHistogramNames`
2896
2897	:returns: HKLFdata = single crystal data list of reflections
2898
2899	'''
2900	HKLFdata = {}
2901	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2902	# try:
2903	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2904	# except ValueError:
2905	# HKLFdata['wtFactor'] = 1.0
2906	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2907	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2908	return HKLFdata
2909
2910	def GetPhaseData(self):
2911	'''Returns a dict with defined phases.
2912	Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to
2913	get same info from GPX file.
2914	'''
2915	phaseData = {}
2916	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2917	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2918	else:
2919	print 'no phases found in GetPhaseData'
2920	sub = None
2921	if sub:
2922	item, cookie = self.PatternTree.GetFirstChild(sub)
2923	while item:
2924	phaseName = self.PatternTree.GetItemText(item)
2925	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2926	if 'ranId' not in phaseData[phaseName]:
2927	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2928	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2929	return phaseData
2930
2931	def GetPhaseInfofromTree(self):
2932	'''Get the phase names and their rId values,
2933	also the histograms used in each phase.
2934
2935	:returns: (phaseRIdList, usedHistograms) where
2936
2937	* phaseRIdList is a list of random Id values for each phase
2938	* usedHistograms is a dict where the keys are the phase names
2939	and the values for each key are a list of the histogram names
2940	used in each phase.
2941	'''
2942	phaseRIdList = []
2943	usedHistograms = {}
2944	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2945	if sub:
2946	item, cookie = self.PatternTree.GetFirstChild(sub)
2947	while item:
2948	phaseName = self.PatternTree.GetItemText(item)
2949	ranId = self.PatternTree.GetItemPyData(item).get('ranId')
2950	if ranId: phaseRIdList.append(ranId)
2951	data = self.PatternTree.GetItemPyData(item)
2952	UseList = data['Histograms']
2953	usedHistograms[phaseName] = UseList.keys()
2954	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2955	return phaseRIdList,usedHistograms
2956
2957	def GetPhaseNames(self):
2958	'''Returns a list of defined phases.
2959	Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to
2960	get same info from GPX file.
2961	'''
2962	phaseNames = []
2963	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2964	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2965	else:
2966	print 'no phases found in GetPhaseNames'
2967	sub = None
2968	if sub:
2969	item, cookie = self.PatternTree.GetFirstChild(sub)
2970	while item:
2971	phase = self.PatternTree.GetItemText(item)
2972	phaseNames.append(phase)
2973	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2974	return phaseNames
2975
2976	def GetHistogramNames(self,hType):
2977	""" Returns a list of histogram names found in the GSASII data tree
2978	Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to
2979	get same info from GPX file.
2980
2981	:param str hType: list of histogram types
2982	:return: list of histogram names
2983
2984	"""
2985	HistogramNames = []
2986	if self.PatternTree.GetCount():
2987	item, cookie = self.PatternTree.GetFirstChild(self.root)
2988	while item:
2989	name = self.PatternTree.GetItemText(item)
2990	if name[:4] in hType:
2991	HistogramNames.append(name)
2992	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2993
2994	return HistogramNames
2995
2996
2997	def GetUsedHistogramsAndPhasesfromTree(self):
2998	''' Returns all histograms that are found in any phase
2999	and any phase that uses a histogram.
3000	This also assigns numbers to used phases and histograms by the
3001	order they appear in the file.
3002	Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to
3003	get same info from GPX file.
3004
3005	:returns: (Histograms,Phases)
3006
3007	* Histograms = dictionary of histograms as {name:data,...}
3008	* Phases = dictionary of phases that use histograms
3009	'''
3010	Histograms = {}
3011	Phases = {}
3012	phaseNames = self.GetPhaseNames()
3013	phaseData = self.GetPhaseData()
3014	histoList = self.GetHistogramNames(['PWDR','HKLF'])
3015
3016	for phase in phaseData:
3017	Phase = phaseData[phase]
3018	pId = phaseNames.index(phase)
3019	Phase['pId'] = pId
3020	if Phase['Histograms']:
3021	if phase not in Phases:
3022	Phases[phase] = Phase
3023	for hist in Phase['Histograms']:
3024	if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True
3025	Phase['Histograms'][hist]['Use'] = True
3026	if hist not in Histograms and Phase['Histograms'][hist]['Use']:
3027	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
3028	if item:
3029	if 'PWDR' in hist[:4]:
3030	Histograms[hist] = self.GetPWDRdatafromTree(item)
3031	elif 'HKLF' in hist[:4]:
3032	Histograms[hist] = self.GetHKLFdatafromTree(item)
3033	hId = histoList.index(hist)
3034	Histograms[hist]['hId'] = hId
3035	else: # would happen if a referenced histogram were renamed or deleted
3036	print('For phase "'+str(phase)+
3037	'" unresolved reference to histogram "'+str(hist)+'"')
3038	#G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
3039	G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData)
3040	return Histograms,Phases
3041
3042	def MakeLSParmDict(self):
3043	'''Load all parameters used for computation from the tree into a
3044	dict of paired values [value, refine flag]. Note that this is
3045	different than the parmDict used in the refinement, which only has
3046	values.
3047
3048	Note that similar things are done in
3049	:meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and
3050	:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
3051	a GPX file).
3052
3053	:returns: (parmDict,varyList) where:
3054
3055	* parmDict is a dict with values and refinement flags
3056	for each parameter and
3057	* varyList is a list of variables (refined parameters).
3058	'''
3059	parmDict = {}
3060	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
3061	for phase in Phases:
3062	if 'pId' not in Phases[phase]:
3063	self.ErrorDialog('View parameter error','You must run least squares at least once')
3064	raise Exception,'No pId for phase '+str(phase)
3065	rigidbodyDict = self.PatternTree.GetItemPyData(
3066	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
3067	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
3068	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
3069	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
3070	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
3071	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
3072	varyList = rbVary+phaseVary+hapVary+histVary
3073	parmDict.update(rbDict)
3074	parmDict.update(phaseDict)
3075	parmDict.update(hapDict)
3076	parmDict.update(histDict)
3077	for parm in parmDict:
3078	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
3079	'Omega','Chi','Phi','nDebye','nPeaks']:
3080	parmDict[parm] = [parmDict[parm],'-']
3081	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
3082	parmDict[parm] = [parmDict[parm],'-']
3083	elif parm in varyList:
3084	parmDict[parm] = [parmDict[parm],'T']
3085	else:
3086	parmDict[parm] = [parmDict[parm],'F']
3087	# for i in parmDict: print i,'\t',parmDict[i]
3088	# fl = open('parmDict.dat','wb')
3089	# import cPickle
3090	# cPickle.dump(parmDict,fl,1)
3091	# fl.close()
3092	return parmDict,varyList
3093
3094	def ShowLSParms(self,event):
3095	'''Displays a window showing all parameters in the refinement.
3096	Called from the Calculate/View LS Parms menu.
3097	'''
3098	parmDict,varyList = self.MakeLSParmDict()
3099	parmValDict = {}
3100	for i in parmDict:
3101	parmValDict[i] = parmDict[i][0]
3102
3103	reqVaryList = tuple(varyList) # save requested variables
3104	try:
3105	# process constraints
3106	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints')
3107	Constraints = self.PatternTree.GetItemPyData(sub)
3108	constList = []
3109	for item in Constraints:
3110	if item.startswith('_'): continue
3111	constList += Constraints[item]
3112	G2mv.InitVars()
3113	constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
3114	groups,parmlist = G2mv.GroupConstraints(constrDict)
3115	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmValDict)
3116	G2mv.Map2Dict(parmValDict,varyList)
3117	except:
3118	pass
3119	dlg = G2gd.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList)
3120	dlg.ShowModal()
3121	dlg.Destroy()
3122
3123	def OnRefine(self,event):
3124	'''Perform a refinement.
3125	Called from the Calculate/Refine menu.
3126	'''
3127	self.OnFileSave(event)
3128	# check that constraints are OK here
3129	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3130	if errmsg:
3131	print('Error in constraints:\n'+errmsg+
3132	'\nRefinement not possible')
3133	self.ErrorDialog('Constraint Error',
3134	'Error in constraints:\n'+errmsg+
3135	'\nRefinement not possible')
3136	return
3137	if warnmsg:
3138	print('Conflict between refinment flag settings and constraints:\n'+
3139	warnmsg+'\nRefinement not possible')
3140	self.ErrorDialog('Refinement Flag Error',
3141	'Conflict between refinment flag settings and constraints:\n'+
3142	warnmsg+
3143	'\nRefinement not possible')
3144	return
3145	#works - but it'd be better if it could restore plots
3146	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
3147	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3148	screenSize = wx.ClientDisplayRect()
3149	Size = dlg.GetSize()
3150	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3151	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3152	dlg.SetSize(Size)
3153	Rw = 100.00
3154	try:
3155	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
3156	finally:
3157	dlg.Destroy()
3158	oldId = self.PatternTree.GetSelection()
3159	oldName = self.PatternTree.GetItemText(oldId)
3160	parentId = self.PatternTree.GetItemParent(oldId)
3161	parentName = ''
3162	if parentId:
3163	parentName = self.PatternTree.GetItemText(parentId)
3164	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
3165	try:
3166	if dlg.ShowModal() == wx.ID_OK:
3167	Id = 0
3168	self.PatternTree.DeleteChildren(self.root)
3169	if self.HKL: self.HKL = []
3170	if self.G2plotNB.plotList:
3171	self.G2plotNB.clear()
3172	G2IO.ProjFileOpen(self)
3173	item, cookie = self.PatternTree.GetFirstChild(self.root)
3174	while item and not Id:
3175	name = self.PatternTree.GetItemText(item)
3176	if name[:4] in ['PWDR','HKLF']:
3177	Id = item
3178	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3179	if parentName:
3180	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
3181	if parentId:
3182	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
3183	else:
3184	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
3185	self.PatternTree.SelectItem(itemId)
3186	elif Id:
3187	self.PatternTree.SelectItem(Id)
3188	finally:
3189	dlg.Destroy()
3190
3191	def OnSeqRefine(self,event):
3192	'''Perform a sequential refinement.
3193	Called from the Calculate/Sequential refine menu.
3194	'''
3195	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3196	if not Id:
3197	Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
3198	self.PatternTree.SetItemPyData(Id,{})
3199	self.OnFileSave(event)
3200	# check that constraints are OK here
3201	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3202	if errmsg:
3203	print('Error in constraints:\n'+errmsg+
3204	'\nRefinement not possible')
3205	self.ErrorDialog('Constraint Error',
3206	'Error in constraints:\n'+errmsg+
3207	'\nRefinement not possible')
3208	return
3209	if warnmsg:
3210	print('Conflict between refinment flag settings and constraints:\n'+
3211	warnmsg+'\nRefinement not possible')
3212	self.ErrorDialog('Refinement Flag Error',
3213	'Conflict between refinment flag settings and constraints:\n'+
3214	warnmsg+'\nRefinement not possible')
3215	return
3216	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
3217	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3218	screenSize = wx.ClientDisplayRect()
3219	Size = dlg.GetSize()
3220	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3221	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3222	dlg.SetSize(Size)
3223	try:
3224	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
3225	finally:
3226	dlg.Destroy()
3227	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
3228	try:
3229	if dlg.ShowModal() == wx.ID_OK:
3230	Id = 0
3231	self.PatternTree.DeleteChildren(self.root)
3232	if self.HKL: self.HKL = []
3233	if self.G2plotNB.plotList:
3234	self.G2plotNB.clear()
3235	G2IO.ProjFileOpen(self)
3236	item, cookie = self.PatternTree.GetFirstChild(self.root)
3237	while item and not Id:
3238	name = self.PatternTree.GetItemText(item)
3239	if name[:4] in ['PWDR','HKLF']:
3240	Id = item
3241	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3242	if Id:
3243	self.PatternTree.SelectItem(Id)
3244	finally:
3245	dlg.Destroy()
3246
3247	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
3248	'Display an error message'
3249	result = None
3250	if parent is None:
3251	dlg = wx.MessageDialog(self, message, title, wtype)
3252	else:
3253	dlg = wx.MessageDialog(parent, message, title, wtype)
3254	dlg.CenterOnParent() # not working on Mac
3255	try:
3256	result = dlg.ShowModal()
3257	finally:
3258	dlg.Destroy()
3259	return result
3260
3261	class GSASIImain(wx.App):
3262	'''Defines a wxApp for GSAS-II
3263
3264	Creates a wx frame (self.main) which contains the display of the
3265	data tree.
3266	'''
3267	def OnInit(self):
3268	'''Called automatically when the app is created.'''
3269	if '2.7' not in sys.version[:5]:
3270	dlg = wx.MessageDialog(None,
3271	'GSAS-II requires Python 2.7.x\n Yours is '+sys.version[:5],
3272	'Python version error', wx.OK)
3273	try:
3274	result = dlg.ShowModal()
3275	finally:
3276	dlg.Destroy()
3277	sys.exit()
3278	self.main = GSASII(None)
3279	self.main.Show()
3280	self.SetTopWindow(self.main)
3281	return True
3282	def MacOpenFile(self, filename):
3283	'''Called on Mac every time a file is dropped on the app when it is running,
3284	treat this like a File/Open project menu action.
3285	Should be ignored on other platforms
3286	'''
3287	self.main.OnFileOpen(None,filename)
3288
3289	def main():
3290	'''Start up the GSAS-II application'''
3291	#application = GSASIImain() # don't redirect output, someday we
3292	# may want to do this if we can
3293	application = GSASIImain(0)
3294	if wxInspector:
3295	import wx.lib.inspection as wxeye
3296	wxeye.InspectionTool().Show()
3297
3298	#application.main.OnRefine(None)
3299	application.MainLoop()
3300
3301	if __name__ == '__main__':
3302	main() # start the GUI

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