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source: trunk/GSASII.py @ 1199

Last change on this file since 1199 was 1199, checked in by vondreele, 10 years ago
1st import of small angle data, create SASD data from image. Work on proper plotting of SASD data work on image GUI stuff for small angle data
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 152.7 KB

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

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