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source: trunk/GSASII.py @ 1355

Last change on this file since 1355 was 1355, checked in by toby, 9 years ago
initial 10.9/Canopy fixes
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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2014-05-20 16:49:19 +0000 (Tue, 20 May 2014) $
6	# $Author: toby $
7	# $Revision: 1355 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1355 2014-05-20 16:49:19Z toby $
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: 1355 $")
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) # save menu obj for use in self.EnableSeqRefineMenu
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 EnableSeqRefineMenu(self):
268	'''Enable or disable the sequential refinement menu items based on the
269	contents of the Controls 'Seq Data' item (if present)
270	'''
271	controls = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Controls'))
272	if controls.get('Seq Data'):
273	for i in self.SeqRefine: i.Enable(True)
274	else:
275	for i in self.SeqRefine: i.Enable(False)
276
277	def OnImportGeneric(self,reader,readerlist,label,multiple=False,usedRanIdList=[]):
278	'''Used to import Phases, powder dataset or single
279	crystal datasets (structure factor tables) using reader objects
280	subclassed from :class:`GSASIIIO.ImportPhase`, :class:`GSASIIIO.ImportStructFactor`
281	or :class:`GSASIIIO.ImportPowderData`. If a reader is specified, only
282	that will be attempted, but if no reader is specified, every one
283	that is potentially compatible (by file extension) will
284	be tried on the selected file(s).
285
286	:param readerobject reader: This will be a reference to
287	a particular object to be used to read a file or None,
288	if every appropriate reader should be used.
289
290	:param list readerlist: a list of reader objects appropriate for
291	the current read attempt. At present, this will be either
292	self.ImportPhaseReaderlist, self.ImportSfactReaderlist or
293	self.ImportPowderReaderlist (defined in _init_Imports from
294	the files found in the path), but in theory this list could
295	be tailored. Used only when reader is None.
296
297	:param str label: string to place on the open file dialog:
298	Open `label` input file
299
300	:param bool multiple: True if multiple files can be selected
301	in the file dialog. False is default. At present True is used
302	only for reading of powder data.
303
304	:param list usedRanIdList: an optional list of random Ids that
305	have been used and should not be reused
306
307	:returns: a list of reader objects (rd_list) that were able
308	to read the specified file(s). This list may be empty.
309	'''
310	self.lastimport = ''
311	self.zipfile = None
312	singlereader = True
313	if reader is None:
314	singlereader = False
315	multiple = False
316	#print "use all formats"
317	choices = "any file (.)\|."
318	choices += "\|zip archive (.zip)\|*.zip"
319	extdict = {}
320	# compile a list of allowed extensions
321	for rd in readerlist:
322	fmt = rd.formatName
323	for extn in rd.extensionlist:
324	if not extdict.get(extn): extdict[extn] = []
325	extdict[extn] += [fmt,]
326	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
327	fmt = ''
328	for f in extdict[extn]:
329	if fmt != "": fmt += ', '
330	fmt += f
331	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
332	else:
333	readerlist = [reader,]
334	# compile a list of allowed extensions
335	choices = reader.formatName + " file ("
336	w = ""
337	for extn in reader.extensionlist:
338	if w != "": w += ";"
339	w += "*" + extn
340	choices += w + ")\|" + w
341	choices += "\|zip archive (.zip)\|*.zip"
342	if not reader.strictExtension:
343	choices += "\|any file (.)\|."
344	# get the file(s)
345	if multiple:
346	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
347	else:
348	mode = style=wx.OPEN \| wx.CHANGE_DIR
349	dlg = wx.FileDialog(self, message="Choose "+label+" input file",
350	defaultFile="",wildcard=choices, style=mode)
351	if self.Tutorials:
352	dlg.SetDirectory(os.path.join(GSASIIpath.path2GSAS2,'Exercises'))
353	self.Tutorials = False
354	try:
355	if dlg.ShowModal() == wx.ID_OK:
356	if multiple:
357	filelist = dlg.GetPaths()
358	if len(filelist) == 0: return []
359	else:
360	filename = dlg.GetPath()
361	filelist = [filename,]
362	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
363	else: # cancel was pressed
364	return []
365	finally:
366	dlg.Destroy()
367	rd_list = []
368	filelist1 = []
369	for filename in filelist:
370	# is this a zip file?
371	if os.path.splitext(filename)[1].lower() == '.zip':
372	extractedfiles = G2IO.ExtractFileFromZip(
373	filename,parent=self,
374	multipleselect=True)
375	if extractedfiles is None: continue # error or Cancel
376	if extractedfiles != filename:
377	self.zipfile = filename # save zip name
378	filelist1 += extractedfiles
379	continue
380	filelist1.append(filename)
381	filelist = filelist1
382	for filename in filelist:
383	# is this a zip file?
384	if os.path.splitext(filename)[1].lower() == '.zip':
385	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
386	if extractedfile is None: continue # error or Cancel
387	if extractedfile != filename:
388	filename,self.zipfile = extractedfile,filename # now use the file that was created
389	# set what formats are compatible with this file
390	primaryReaders = []
391	secondaryReaders = []
392	for rd in readerlist:
393	flag = rd.ExtensionValidator(filename)
394	if flag is None:
395	secondaryReaders.append(rd)
396	elif flag:
397	primaryReaders.append(rd)
398	if len(secondaryReaders) + len(primaryReaders) == 0:
399	self.ErrorDialog('No Format','No matching format for file '+filename)
400	return []
401
402	fp = None
403	msg = ''
404	try:
405	fp = open(filename,'Ur')
406	if len(filelist) == 1:
407	# confirm we have the right file
408	rdmsg = 'File '+str(filename)+' begins:\n\n'
409	for i in range(3):
410	rdmsg += fp.readline()
411	rdmsg += '\n\nDo you want to read this file?'
412	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
413	rdmsg = 'File '+str(
414	filename)+' is a binary file. Do you want to read this file?'
415	result = wx.ID_NO
416	# it would be better to use something that
417	# would resize better, but this will do for now
418	dlg = wx.MessageDialog(
419	self, rdmsg,
420	'Is this the file you want?',
421	wx.YES_NO \| wx.ICON_QUESTION,
422	)
423	dlg.SetSize((700,300)) # does not resize on Mac
424	try:
425	result = dlg.ShowModal()
426	finally:
427	dlg.Destroy()
428	if result == wx.ID_NO: return []
429
430	self.lastimport = filename # this is probably not what I want to do -- it saves only the
431	# last name in a series. See rd.readfilename for a better name.
432
433	# try the file first with Readers that specify the
434	# file's extension and later with ones that merely allow it
435	errorReport = ''
436	for rd in primaryReaders+secondaryReaders:
437	rd.ReInitialize() # purge anything from a previous read
438	fp.seek(0) # rewind
439	rd.errors = "" # clear out any old errors
440	if not rd.ContentsValidator(fp): # rejected on cursory check
441	errorReport += "\n "+rd.formatName + ' validator error'
442	if rd.errors:
443	errorReport += ': '+rd.errors
444	continue
445	repeat = True
446	rdbuffer = {} # create temporary storage for file reader
447	block = 0
448	while repeat: # loop if the reader asks for another pass on the file
449	block += 1
450	repeat = False
451	fp.seek(0) # rewind
452	rd.objname = os.path.basename(filename)
453	flag = False
454	try:
455	flag = rd.Reader(filename,fp,self,
456	buffer=rdbuffer,
457	blocknum=block,
458	usedRanIdList=usedRanIdList,
459	)
460	except rd.ImportException as detail:
461	rd.errors += "\n Read exception: "+str(detail)
462	except Exception as detail:
463	rd.errors += "\n Unhandled read exception: "+str(detail)
464	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
465	if flag: # this read succeeded
466	rd.readfilename = filename
467	rd_list.append(copy.deepcopy(rd)) # save the result before it is written over
468	if rd.repeat:
469	repeat = True
470	continue
471	errorReport += '\n'+rd.formatName + ' read error'
472	if rd.errors:
473	errorReport += ': '+rd.errors
474	if rd_list: # read succeeded, was there a warning or any errors?
475	if rd.warnings:
476	self.ErrorDialog('Read Warning','The '+ rd.formatName+
477	' reader reported a warning message:\n\n'+
478	rd.warnings)
479	break # success in reading, try no further
480	else:
481	if singlereader:
482	self.ErrorDialog('Read Error','The '+ rd.formatName+
483	' reader was not able to read file '+filename+msg+
484	'\n\nError message(s):\n'+errorReport
485	)
486	else:
487	self.ErrorDialog('Read Error','No reader was able to read file '+filename+msg+
488	'\n\nError messages:\n'+errorReport
489	)
490	except:
491	import traceback
492	print traceback.format_exc()
493	self.ErrorDialog('Open Error','Unexpected error trying to open or read file '+filename)
494	if fp: fp.close()
495	return rd_list
496
497	def _Add_ImportMenu_Phase(self,parent):
498	'''configure the Import Phase menus accord to the readers found in _init_Imports
499	'''
500	submenu = wx.Menu()
501	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
502	submenu, help='Import phase data')
503	for reader in self.ImportPhaseReaderlist:
504	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
505	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
506	self.ImportMenuId[item.GetId()] = reader
507	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
508	item = submenu.Append(wx.ID_ANY,
509	help='Import phase data, use file to try to determine format',
510	kind=wx.ITEM_NORMAL,
511	text='guess format from file')
512	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
513
514	def OnImportPhase(self,event):
515	'''Called in response to an Import/Phase/... menu item
516	to read phase information.
517	dict self.ImportMenuId is used to look up the specific
518	reader item associated with the menu item, which will be
519	None for the last menu item, which is the "guess" option
520	where all appropriate formats will be tried.
521	'''
522	# look up which format was requested
523	reqrdr = self.ImportMenuId.get(event.GetId())
524
525	# make a list of phase names, ranId's and the histograms used in those phases
526	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
527	phaseNameList = usedHistograms.keys() # phase names in use
528	usedHKLFhists = [] # used single-crystal histograms
529	for p in usedHistograms:
530	for h in usedHistograms[p]:
531	if h.startswith('HKLF ') and h not in usedHKLFhists:
532	usedHKLFhists.append(h)
533	rdlist = self.OnImportGeneric(reqrdr,
534	self.ImportPhaseReaderlist,
535	'phase',usedRanIdList=phaseRIdList)
536	if len(rdlist) == 0: return
537	# for now rdlist is only expected to have one element
538	# but below will allow multiple phases to be imported
539	# if ever the import routines ever implement multiple phase reads.
540	self.CheckNotebook()
541	newPhaseList = []
542	for rd in rdlist:
543	dlg = wx.TextEntryDialog( # allow editing of phase name
544	self, 'Enter the name for the new phase',
545	'Edit phase name', rd.Phase['General']['Name'],
546	style=wx.OK)
547	dlg.CenterOnParent()
548	if dlg.ShowModal() == wx.ID_OK:
549	rd.Phase['General']['Name'] = dlg.GetValue()
550	dlg.Destroy()
551	# make new phase names unique
552	rd.Phase['General']['Name'] = G2obj.MakeUniqueLabel(rd.Phase['General']['Name'],phaseNameList)
553	PhaseName = rd.Phase['General']['Name']
554	newPhaseList.append(PhaseName)
555	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
556	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
557	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
558	else:
559	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
560	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
561	self.PatternTree.SetItemPyData(psub,rd.Phase)
562	self.PatternTree.Expand(self.root) # make sure phases are seen
563	self.PatternTree.Expand(sub)
564	self.PatternTree.Expand(psub)
565	self.PatternTree.SelectItem(psub) # show the page to complete the initialization (yuk!)
566	wx.Yield() # make sure call of GSASII.OnPatternTreeSelChanged happens before we go on
567
568	if rd.Constraints:
569	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints') # was created in CheckNotebook if needed
570	Constraints = self.PatternTree.GetItemPyData(sub)
571	# TODO: make sure that NEWVAR names are unique here?
572	for i in rd.Constraints:
573	if type(i) is dict:
574	#for j in i: print j,' --> ',i[j]
575	if '_Explain' not in Constraints: Constraints['_Explain'] = {}
576	Constraints['_Explain'].update(i)
577	continue
578	Constraints['Phase'].append(i)
579	if not newPhaseList: return # somehow, no new phases
580	# get a list of existing histograms
581	PWDRlist = []
582	HKLFlist = []
583	if self.PatternTree.GetCount():
584	item, cookie = self.PatternTree.GetFirstChild(self.root)
585	while item:
586	name = self.PatternTree.GetItemText(item)
587	if name.startswith('PWDR ') and name not in PWDRlist:
588	PWDRlist.append(name)
589	if name.startswith('HKLF ') and name not in HKLFlist:
590	HKLFlist.append(name)
591	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
592	TextList = PWDRlist + HKLFlist
593	if not len(TextList): return # no data loaded yet
594	header = 'Select histogram(s) to add to new phase(s):'
595	for phaseName in newPhaseList:
596	header += '\n '+str(phaseName)
597
598	notOK = True
599	while notOK:
600	result = G2gd.ItemSelector(TextList,self,header,header='Add histogram(s)',multiple=True)
601	if not result: return
602	# check that selected single crystal histograms are not already in use!
603	used = [TextList[i] for i in result if TextList[i] in usedHKLFhists]
604	#for i in result:
605	# if TextList[i] in usedHKLFhists: used.append(TextList[i])
606	if used:
607	msg = 'The following single crystal histogram(s) are already in use'
608	for i in used:
609	msg += '\n '+str(i)
610	msg += '\nAre you sure you want to add them to this phase? '
611	msg += 'Associating a single crystal dataset to >1 histogram is usually an error, '
612	msg += 'so No is suggested here.'
613	if self.ErrorDialog('Likely error',msg,self,wtype=wx.YES_NO) == wx.ID_YES: notOK = False
614	else:
615	notOK = False
616	# connect new phases to histograms
617	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
618	if not sub:
619	raise Exception('ERROR -- why are there no phases here?')
620	wx.BeginBusyCursor()
621	item, cookie = self.PatternTree.GetFirstChild(sub)
622	while item: # loop over (new) phases
623	phaseName = self.PatternTree.GetItemText(item)
624	data = self.PatternTree.GetItemPyData(item)
625	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
626	if phaseName not in newPhaseList: continue
627	generalData = data['General']
628	SGData = generalData['SGData']
629	UseList = data['Histograms']
630	NShkl = len(G2spc.MustrainNames(SGData))
631	NDij = len(G2spc.HStrainNames(SGData))
632	for i in result:
633	histoName = TextList[i]
634	if histoName in HKLFlist:
635	UseList[histoName] = {
636	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
637	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
638	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
639	'Eg':[1.e-10,False],
640	'Es':[1.e-10,False],
641	'Ep':[1.e-10,False]},]
642	}
643	#redo UpdateHKLFdata(histoName) here:
644	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
645	refDict,reflData = self.PatternTree.GetItemPyData(Id)
646	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
647	for iref,ref in enumerate(reflData['RefList']):
648	H = list(ref[:3])
649	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
650	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
651	elif histoName in PWDRlist:
652	UseList[histoName] = {
653	'Histogram':histoName,'Show':False,
654	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
655	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
656	[1.,1.,1.,0.,0.,0.],6*[False,]],
657	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
658	NShkl[0.01,],NShkl[False,]],
659	'HStrain':[NDij[0.0,],NDij[False,]],
660	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
661	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
662	refList = self.PatternTree.GetItemPyData(
663	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
664	refList[generalData['Name']] = []
665	else:
666	raise Exception('Unexpected histogram '+str(histoName))
667	wx.EndBusyCursor()
668	return # success
669
670	def _Add_ImportMenu_Sfact(self,parent):
671	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
672	'''
673	submenu = wx.Menu()
674	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
675	submenu, help='Import Structure Factor data')
676	for reader in self.ImportSfactReaderlist:
677	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
678	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
679	self.ImportMenuId[item.GetId()] = reader
680	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
681	item = submenu.Append(wx.ID_ANY,
682	help='Import Structure Factor, use file to try to determine format',
683	kind=wx.ITEM_NORMAL,
684	text='guess format from file')
685	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
686
687	def OnImportSfact(self,event):
688	'''Called in response to an Import/Structure Factor/... menu item
689	to read single crystal datasets.
690	dict self.ImportMenuId is used to look up the specific
691	reader item associated with the menu item, which will be
692	None for the last menu item, which is the "guess" option
693	where all appropriate formats will be tried.
694	'''
695	# get a list of existing histograms
696	HKLFlist = []
697	if self.PatternTree.GetCount():
698	item, cookie = self.PatternTree.GetFirstChild(self.root)
699	while item:
700	name = self.PatternTree.GetItemText(item)
701	if name.startswith('HKLF ') and name not in HKLFlist:
702	HKLFlist.append(name)
703	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
704	# look up which format was requested
705	reqrdr = self.ImportMenuId.get(event.GetId())
706	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
707	'Structure Factor')
708	if len(rdlist) == 0: return
709	self.CheckNotebook()
710	newHistList = []
711	for rd in rdlist:
712	HistName = rd.objname
713	if len(rdlist) <= 2:
714	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
715	self, 'Enter the name for the new Structure Factor',
716	'Edit Structure Factor name', HistName,
717	style=wx.OK)
718	dlg.CenterOnParent()
719	if dlg.ShowModal() == wx.ID_OK:
720	HistName = dlg.GetValue()
721	dlg.Destroy()
722	HistName = 'HKLF '+HistName
723	# make new histogram names unique
724	HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist)
725	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
726	if not rd.RefDict.get('FF'):
727	rd.RefDict['FF'] = [{} for i in range(len(rd.RefDict['RefList']))]
728	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
729	valuesdict = {
730	'wtFactor':1.0,
731	'Dummy':False,
732	'ranId':ran.randint(0,sys.maxint),
733	}
734	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict])
735	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
736	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
737	self.PatternTree.SetItemPyData(
738	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
739	rd.Controls)
740	self.PatternTree.SetItemPyData(
741	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
742	self.PatternTree.SelectItem(Id)
743	self.PatternTree.Expand(Id)
744	self.Sngl = True
745	newHistList.append(HistName)
746
747	if not newHistList: return # somehow, no new histograms
748	# make a list of phase names
749	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
750	phaseNameList = usedHistograms.keys() # phase names in use
751	if not phaseNameList: return # no phases yet, nothing to do
752	header = 'Select phase(s) to add the new\nsingle crystal dataset(s) to:'
753	for Name in newHistList:
754	header += '\n '+str(Name)
755	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
756	if not result: return
757	# connect new phases to histograms
758	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
759	if not sub:
760	raise Exception('ERROR -- why are there no phases here?')
761	wx.BeginBusyCursor()
762	item, cookie = self.PatternTree.GetFirstChild(sub)
763	iph = -1
764	while item: # loop over (new) phases
765	iph += 1
766	phaseName = self.PatternTree.GetItemText(item)
767	data = self.PatternTree.GetItemPyData(item)
768	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
769	if iph not in result: continue
770	generalData = data['General']
771	SGData = generalData['SGData']
772	UseList = data['Histograms']
773	NShkl = len(G2spc.MustrainNames(SGData))
774	NDij = len(G2spc.HStrainNames(SGData))
775	for histoName in newHistList:
776	UseList[histoName] = {
777	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
778	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
779	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
780	'Eg':[1.e-10,False],
781	'Es':[1.e-10,False],
782	'Ep':[1.e-10,False]},]
783	}
784	#redo UpdateHKLFdata(histoName) here:
785	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
786	refDict,reflData = self.PatternTree.GetItemPyData(Id)
787	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
788	for iref,ref in enumerate(reflData['RefList']):
789	H = list(ref[:3])
790	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
791	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
792	wx.EndBusyCursor()
793
794	return # success
795
796	def _Add_ImportMenu_powder(self,parent):
797	'''configure the Powder Data menus accord to the readers found in _init_Imports
798	'''
799	submenu = wx.Menu()
800	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
801	submenu, help='Import Powder data')
802	for reader in self.ImportPowderReaderlist:
803	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
804	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
805	self.ImportMenuId[item.GetId()] = reader
806	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
807	item = submenu.Append(wx.ID_ANY,
808	help='Import powder data, use file to try to determine format',
809	kind=wx.ITEM_NORMAL,text='guess format from file')
810	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
811	submenu.AppendSeparator()
812	item = submenu.Append(wx.ID_ANY,
813	help='Create a powder data set entry that will be simulated',
814	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
815	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
816
817	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
818	'''Read a GSAS-II (new) instrument parameter file
819
820	:param str instfile: name of instrument parameter file
821
822	'''
823	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
824	return None
825	if not os.path.exists(instfile): # no such file
826	return None
827	File = open(instfile,'r')
828	S = File.readline()
829	if not S.startswith('#GSAS-II'): # not a valid file
830	File.close()
831	return None
832	newItems = []
833	newVals = []
834	while S:
835	if S[0] == '#':
836	S = File.readline()
837	continue
838	[item,val] = S[:-1].split(':')
839	newItems.append(item)
840	try:
841	newVals.append(float(val))
842	except ValueError:
843	newVals.append(val)
844	S = File.readline()
845	File.close()
846	# add a second MT dict here. TOF parms? (BHT)
847	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
848
849	def ReadPowderIparm(self,instfile,bank,databanks,rd):
850	'''Read a GSAS (old) instrument parameter file
851
852	:param str instfile: name of instrument parameter file
853
854	:param int bank: the bank number read in the raw data file
855
856	:param int databanks: the number of banks in the raw data file.
857	If the number of banks in the data and instrument parameter files
858	agree, then the sets of banks are assumed to match up and bank
859	is used to select the instrument parameter file. If not, the user
860	is asked to make a selection.
861
862	:param obj rd: the raw data (histogram) data object. This
863	sets rd.instbank.
864
865	'''
866	if not os.path.exists(instfile): # no such file
867	return {}
868	fp = 0
869	try:
870	fp = open(instfile,'Ur')
871	Iparm = {}
872	for S in fp:
873	Iparm[S[:12]] = S[12:-1]
874	except IOError:
875	print('Error reading file:'+str(instfile))
876	if fp:
877	fp.close()
878
879	ibanks = int(Iparm.get('INS BANK ','1').strip())
880	hType = Iparm['INS HTYPE '].strip()
881	if ibanks == 1: # there is only one bank here, return it
882	rd.instbank = 1
883	return Iparm
884	if 'PNT' in hType:
885	rd.instbank = bank
886	elif ibanks != databanks:
887	# number of banks in data and prm file not not agree, need a
888	# choice from a human here
889	choices = []
890	for i in range(1,1+ibanks):
891	choices.append('Bank '+str(i))
892	bank = rd.BlockSelector(
893	choices, self,
894	title='Select an instrument parameter bank for '+
895	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
896	'\nOr use Cancel to select from the default parameter sets',
897	header='Block Selector')
898	if bank is None: return {}
899	# pull out requested bank # bank from the data, and change the bank to 1
900	IparmS = {}
901	for key in Iparm:
902	if key[4:6] == " ":
903	IparmS[key] = Iparm[key]
904	elif int(key[4:6].strip()) == bank:
905	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
906	rd.instbank = bank
907	return IparmS
908
909	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
910	'''Open and read an instrument parameter file for a data file
911	Returns the list of parameters used in the data tree
912
913	:param obj rd: the raw data (histogram) data object.
914
915	:param str prevIparm: not used
916
917	:param str lastIparmfile: Name of last instrument parameter
918	file that was read, or a empty string.
919
920	:param str lastdatafile: Name of last data file that was read.
921
922	:returns: a list of two dicts, the first containing instrument parameters
923	and the second used for future TOF datasets (timemaps?)
924
925	'''
926	def SetPowderInstParms(Iparm, rd):
927	'''extracts values from instrument parameters in rd.instdict
928	or in array Iparm.
929	Create and return the contents of the instrument parameter tree entry.
930	'''
931	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
932	# override inst values with values read from data file
933	if rd.instdict.get('type'):
934	DataType = rd.instdict.get('type')
935	data = [DataType,]
936	instname = Iparm.get('INS 1INAME ')
937	if instname:
938	rd.Sample['InstrName'] = instname.strip()
939	if 'C' in DataType:
940	wave1 = None
941	wave2 = 0.0
942	if rd.instdict.get('wave'):
943	wl = rd.instdict.get('wave')
944	wave1 = wl[0]
945	if len(wl) > 1: wave2 = wl[1]
946	s = Iparm['INS 1 ICONS']
947	if not wave1:
948	wave1 = G2IO.sfloat(s[:10])
949	wave2 = G2IO.sfloat(s[10:20])
950	v = (wave1,wave2,
951	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
952	if not v[1]:
953	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
954	v = (v[0],v[2],v[4])
955	codes = [0,0,0,0]
956	else:
957	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
958	codes = [0,0,0,0,0,0]
959	data.extend(v)
960	v1 = Iparm['INS 1PRCF1 '].split()
961	v = Iparm['INS 1PRCF11'].split()
962	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
963	azm = float(Iparm.get('INS 1DETAZM','0.0'))
964	v = Iparm['INS 1PRCF12'].split()
965	if v1[0] == 3:
966	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
967	else:
968	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
969	codes.extend([0,0,0,0,0,0,0])
970	return [G2IO.makeInstDict(names,data,codes),{}]
971	elif 'T' in DataType:
972	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1',
973	'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
974	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
975	azm = 0.
976	if 'INS 1DETAZM' in Iparm:
977	azm = float(Iparm['INS 1DETAZM'])
978	s = Iparm['INS 1BNKPAR'].split()
979	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
980	s = Iparm['INS 1 ICONS'].split()
981	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
982	s = Iparm['INS 1PRCF1 '].split()
983	pfType = int(s[0])
984	s = Iparm['INS 1PRCF11'].split()
985	if abs(pfType) == 1:
986	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
987	s = Iparm['INS 1PRCF12'].split()
988	data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm])
989	elif abs(pfType) in [3,4,5]:
990	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
991	if abs(pfType) == 4:
992	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm])
993	else:
994	s = Iparm['INS 1PRCF12'].split()
995	data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm])
996	Inst1 = G2IO.makeInstDict(names,data,codes)
997	Inst2 = {}
998	if pfType < 0:
999	Ipab = 'INS 1PAB'+str(-pfType)
1000	Npab = int(Iparm[Ipab+' '].strip())
1001	Inst2['Pdabc'] = []
1002	for i in range(Npab):
1003	k = Ipab+str(i+1).rjust(2)
1004	s = Iparm[k].split()
1005	Inst2['Pdabc'].append([float(t) for t in s])
1006	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
1007	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
1008	if 'INS 1I ITYP' in Iparm:
1009	s = Iparm['INS 1I ITYP'].split()
1010	Ityp = int(s[0])
1011	Tminmax = [float(s[1])1000.,float(s[2])1000.]
1012	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
1013	if Ityp in [1,2,4]:
1014	Inst2['Itype'] = Itypes[Ityp-1]
1015	Inst2['Tminmax'] = Tminmax
1016	Icoeff = []
1017	Iesd = []
1018	Icovar = []
1019	for i in range(3):
1020	s = Iparm['INS 1ICOFF'+str(i+1)].split()
1021	Icoeff += [float(S) for S in s]
1022	s = Iparm['INS 1IECOF'+str(i+1)].split()
1023	Iesd += [float(S) for S in s]
1024	for i in range(8):
1025	s = Iparm['INS 1IECOR'+str(i+1)].split()
1026	Icovar += [float(S) for S in s]
1027	Inst2['Icoeff'] = Icoeff
1028	Inst2['Iesd'] = Iesd
1029	Inst2['Icovar'] = Icovar
1030	return [Inst1,Inst2]
1031
1032	# stuff we might need from the reader
1033	filename = rd.powderentry[0]
1034	bank = rd.powderentry[2]
1035	numbanks = rd.numbanks
1036	# is there an instrument parameter file defined for the current data set?
1037	# or if this is a read on a set of set of files, use the last one again
1038	#if rd.instparm or (lastdatafile == filename and lastIparmfile):
1039	if rd.instparm or lastIparmfile:
1040	if rd.instparm:
1041	instfile = os.path.join(os.path.split(filename)[0],
1042	rd.instparm)
1043	else:
1044	# for multiple reads of one data file, reuse the inst parm file
1045	instfile = lastIparmfile
1046	if os.path.exists(instfile):
1047	#print 'debug: try read',instfile
1048	instParmList = self.ReadPowderInstprm(instfile)
1049	if instParmList is not None:
1050	rd.instfile = instfile
1051	rd.instmsg = 'GSAS-II file '+instfile
1052	return instParmList
1053	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1054	if Iparm:
1055	#print 'debug: success'
1056	rd.instfile = instfile
1057	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1058	return SetPowderInstParms(Iparm,rd)
1059	else:
1060	self.ErrorDialog('Open Error','Error opening instrument parameter file '
1061	+str(instfile)+' requested by file '+ filename)
1062	# is there an instrument parameter file matching the current file
1063	# with extension .inst or .prm? If so read it
1064	basename = os.path.splitext(filename)[0]
1065	for ext in '.instprm','.prm','.inst','.ins':
1066	instfile = basename + ext
1067	instParmList = self.ReadPowderInstprm(instfile)
1068	if instParmList is not None:
1069	rd.instfile = instfile
1070	rd.instmsg = 'GSAS-II file '+instfile
1071	return instParmList
1072	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1073	if Iparm:
1074	#print 'debug: success'
1075	rd.instfile = instfile
1076	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1077	return SetPowderInstParms(Iparm,rd)
1078	else:
1079	#print 'debug: open/read failed',instfile
1080	pass # fail silently
1081
1082	# did we read the data file from a zip? If so, look there for a
1083	# instrument parameter file
1084	if self.zipfile:
1085	for ext in '.instprm','.prm','.inst','.ins':
1086	instfile = G2IO.ExtractFileFromZip(
1087	self.zipfile,
1088	selection=os.path.split(basename + ext)[1],
1089	parent=self)
1090	if instfile is not None and instfile != self.zipfile:
1091	print 'debug:',instfile,'created from ',self.zipfile
1092	instParmList = self.ReadPowderInstprm(instfile)
1093	if instParmList is not None:
1094	rd.instfile = instfile
1095	rd.instmsg = 'GSAS-II file '+instfile
1096	return instParmList
1097	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1098	if Iparm:
1099	rd.instfile = instfile
1100	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1101	return SetPowderInstParms(Iparm,rd)
1102	else:
1103	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
1104	pass # fail silently
1105
1106	while True: # loop until we get a file that works or we get a cancel
1107	instfile = ''
1108	dlg = wx.FileDialog(
1109	self,
1110	'Choose inst. param file for "'
1111	+rd.idstring
1112	+'" (or Cancel for default)',
1113	'.', '',
1114	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
1115	'GSAS-II iparm file (.instprm)\|.instprm\|'
1116	'All files (.)\|.',
1117	wx.OPEN\|wx.CHANGE_DIR)
1118	if os.path.exists(lastIparmfile):
1119	dlg.SetFilename(lastIparmfile)
1120	if dlg.ShowModal() == wx.ID_OK:
1121	instfile = dlg.GetPath()
1122	dlg.Destroy()
1123	if not instfile: break
1124	instParmList = self.ReadPowderInstprm(instfile)
1125	if instParmList is not None:
1126	rd.instfile = instfile
1127	rd.instmsg = 'GSAS-II file '+instfile
1128	return instParmList
1129	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1130	if Iparm:
1131	#print 'debug: success with',instfile
1132	rd.instfile = instfile
1133	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1134	return SetPowderInstParms(Iparm,rd)
1135	else:
1136	self.ErrorDialog('Read Error',
1137	'Error opening/reading file '+str(instfile))
1138
1139	# still no success: offer user choice of defaults
1140	while True: # loop until we get a choice
1141	choices = []
1142	head = 'Select from default instrument parameters for '+rd.idstring
1143
1144	for l in rd.defaultIparm_lbl:
1145	choices.append('Defaults for '+l)
1146	res = rd.BlockSelector(
1147	choices,
1148	ParentFrame=self,
1149	title=head,
1150	header='Select default inst parms',
1151	useCancel=False)
1152	if res is None: continue
1153	rd.instfile = ''
1154	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
1155	return SetPowderInstParms(rd.defaultIparms[res],rd)
1156
1157	def OnImportPowder(self,event):
1158	'''Called in response to an Import/Powder Data/... menu item
1159	to read a powder diffraction data set.
1160	dict self.ImportMenuId is used to look up the specific
1161	reader item associated with the menu item, which will be
1162	None for the last menu item, which is the "guess" option
1163	where all appropriate formats will be tried.
1164
1165	Also reads an instrument parameter file for each dataset.
1166	'''
1167	# get a list of existing histograms
1168	PWDRlist = []
1169	if self.PatternTree.GetCount():
1170	item, cookie = self.PatternTree.GetFirstChild(self.root)
1171	while item:
1172	name = self.PatternTree.GetItemText(item)
1173	if name.startswith('PWDR ') and name not in PWDRlist:
1174	PWDRlist.append(name)
1175	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1176	# look up which format was requested
1177	reqrdr = self.ImportMenuId.get(event.GetId())
1178	rdlist = self.OnImportGeneric(
1179	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
1180	if len(rdlist) == 0: return
1181	self.CheckNotebook()
1182	Iparm = None
1183	lastIparmfile = ''
1184	lastdatafile = ''
1185	newHistList = []
1186	self.EnablePlot = False
1187	for rd in rdlist:
1188	# get instrument parameters for each dataset
1189	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1190	if rd.repeat_instparm:
1191	lastIparmfile = rd.instfile
1192	lastdatafile = rd.powderentry[0]
1193	HistName = rd.idstring
1194	HistName = 'PWDR '+HistName
1195	# make new histogram names unique
1196	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)
1197	print 'Read powder data '+str(HistName)+ \
1198	' from file '+str(rd.readfilename) + \
1199	' with parameters from '+str(rd.instmsg)
1200	# data are read, now store them in the tree
1201	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1202	if 'T' in Iparm1['Type'][0]:
1203	if not rd.clockWd and rd.GSAS:
1204	rd.powderdata[0] *= 100. #put back the CW centideg correction
1205	cw = np.diff(rd.powderdata[0])
1206	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1207	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1208	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1209	if 'Itype' in Iparm2:
1210	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1211	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1212	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1213	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1214	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1215	var = 1./rd.powderdata[2][Ibeg:Ifin]
1216	var += WYIrd.powderdata[1]*2
1217	var /= YI**2
1218	rd.powderdata[2] = 1./var
1219	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1220	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1221	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1222	Tmin = min(rd.powderdata[0])
1223	Tmax = max(rd.powderdata[0])
1224	valuesdict = {
1225	'wtFactor':1.0,
1226	'Dummy':False,
1227	'ranId':ran.randint(0,sys.maxint),
1228	}
1229	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1230	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1231	self.PatternTree.SetItemPyData(
1232	self.PatternTree.AppendItem(Id,text='Comments'),
1233	rd.comments)
1234	self.PatternTree.SetItemPyData(
1235	self.PatternTree.AppendItem(Id,text='Limits'),
1236	[(Tmin,Tmax),[Tmin,Tmax]])
1237	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1238	self.PatternTree.SetItemPyData(
1239	self.PatternTree.AppendItem(Id,text='Background'),
1240	[['chebyschev',True,3,1.0,0.0,0.0],
1241	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1242	self.PatternTree.SetItemPyData(
1243	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1244	[Iparm1,Iparm2])
1245	self.PatternTree.SetItemPyData(
1246	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1247	rd.Sample)
1248	self.PatternTree.SetItemPyData(
1249	self.PatternTree.AppendItem(Id,text='Peak List')
1250	,[])
1251	self.PatternTree.SetItemPyData(
1252	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1253	[])
1254	self.PatternTree.SetItemPyData(
1255	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1256	[])
1257	self.PatternTree.SetItemPyData(
1258	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1259	{})
1260	newHistList.append(HistName)
1261	else:
1262	self.EnablePlot = True
1263	self.PatternTree.Expand(Id)
1264	self.PatternTree.SelectItem(Id)
1265
1266	if not newHistList: return # somehow, no new histograms
1267	# make a list of phase names
1268	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1269	phaseNameList = usedHistograms.keys() # phase names in use
1270	if not phaseNameList: return # no phases yet, nothing to do
1271	header = 'Select phase(s) to add the new\npowder dataset(s) to:'
1272	for Name in newHistList:
1273	header += '\n '+str(Name)
1274
1275	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1276	if not result: return
1277	# connect new phases to histograms
1278	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1279	if not sub:
1280	raise Exception('ERROR -- why are there no phases here?')
1281	item, cookie = self.PatternTree.GetFirstChild(sub)
1282	iph = -1
1283	while item: # loop over (new) phases
1284	iph += 1
1285	phaseName = self.PatternTree.GetItemText(item)
1286	data = self.PatternTree.GetItemPyData(item)
1287	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1288	if iph not in result: continue
1289	generalData = data['General']
1290	SGData = generalData['SGData']
1291	UseList = data['Histograms']
1292	NShkl = len(G2spc.MustrainNames(SGData))
1293	NDij = len(G2spc.HStrainNames(SGData))
1294	for histoName in newHistList:
1295	UseList[histoName] = {
1296	'Histogram':histoName,'Show':False,
1297	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1298	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1299	[1.,1.,1.,0.,0.,0.],6*[False,]],
1300	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1301	NShkl[0.01,],NShkl[False,]],
1302	'HStrain':[NDij[0.0,],NDij[False,]],
1303	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1304	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
1305	refList = self.PatternTree.GetItemPyData(
1306	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1307	refList[generalData['Name']] = []
1308	return # success
1309
1310	def OnDummyPowder(self,event):
1311	'''Called in response to Import/Powder Data/Simulate menu item
1312	to create a Dummy powder diffraction data set.
1313
1314	Reads an instrument parameter file and then gets input from the user
1315	'''
1316	# get a list of existing histograms
1317	PWDRlist = []
1318	if self.PatternTree.GetCount():
1319	item, cookie = self.PatternTree.GetFirstChild(self.root)
1320	while item:
1321	name = self.PatternTree.GetItemText(item)
1322	if name.startswith('PWDR ') and name not in PWDRlist:
1323	PWDRlist.append(name)
1324	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1325	# Initialize a base class reader
1326	rd = G2IO.ImportPowderData(
1327	extensionlist=tuple(),
1328	strictExtension=False,
1329	formatName = 'Simulate dataset',
1330	longFormatName = 'Compute a simulated pattern')
1331	rd.powderentry[0] = '' # no filename
1332	# #self.powderentry[1] = pos # bank offset (N/A here)
1333	rd.powderentry[2] = 1 # only one bank
1334	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1335	self.CheckNotebook()
1336	Iparm = None
1337	lastIparmfile = ''
1338	lastdatafile = ''
1339	self.zipfile = None
1340	# get instrument parameters for it
1341	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1342	if 'T' in Iparm1['Type'][0]:
1343	print('TOF simulation not supported yet')
1344	return False
1345	else:
1346	# need to get name, 2theta start, end, step
1347	rd.idstring = ' CW'
1348	if 'X' in Iparm1['Type'][0]:
1349	rd.idstring = 'CW x-ray simulation'
1350	else:
1351	rd.idstring = 'CW neutron simulation'
1352	# base initial range on wavelength
1353	wave = Iparm1.get('Lam')
1354	if wave:
1355	wave = wave[0]
1356	else:
1357	wave = Iparm1.get('Lam1')
1358	if wave:
1359	wave = wave[0]
1360	N = 0
1361	while (N < 3): # insist on a dataset with a few points
1362	names = ('dataset name', 'start angle', 'end angle', 'step size')
1363	if not wave or wave < 1.0:
1364	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1365	else:
1366	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1367	dlg = G2gd.ScrolledMultiEditor(
1368	self,[inp] * len(inp),range(len(inp)),names,
1369	header='Enter simulation name and range',
1370	minvals=(None,0.001,0.001,0.0001),
1371	maxvals=(None,180.,180.,.1),
1372	sizevals=((225,-1),)
1373	)
1374	dlg.CenterOnParent()
1375	if dlg.ShowModal() == wx.ID_OK:
1376	if inp[1] > inp[2]:
1377	end,start,step = inp[1:]
1378	else:
1379	start,end,step = inp[1:]
1380	step = abs(step)
1381	else:
1382	return False
1383	N = int((end-start)/step)+1
1384	x = np.linspace(start,end,N,True)
1385	N = len(x)
1386	rd.powderdata = [
1387	np.array(x), # x-axis values
1388	np.zeros_like(x), # powder pattern intensities
1389	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1390	np.zeros_like(x), # calc. intensities (zero)
1391	np.zeros_like(x), # calc. background (zero)
1392	np.zeros_like(x), # obs-calc profiles
1393	]
1394	Tmin = rd.powderdata[0][0]
1395	Tmax = rd.powderdata[0][-1]
1396	# data are read, now store them in the tree
1397	HistName = inp[0]
1398	HistName = 'PWDR '+HistName
1399	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique
1400	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1401	valuesdict = {
1402	'wtFactor':1.0,
1403	'Dummy':True,
1404	'ranId':ran.randint(0,sys.maxint),
1405	}
1406	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1407	self.PatternTree.SetItemPyData(
1408	self.PatternTree.AppendItem(Id,text='Comments'),
1409	rd.comments)
1410	self.PatternTree.SetItemPyData(
1411	self.PatternTree.AppendItem(Id,text='Limits'),
1412	[(Tmin,Tmax),[Tmin,Tmax]])
1413	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1414	self.PatternTree.SetItemPyData(
1415	self.PatternTree.AppendItem(Id,text='Background'),
1416	[['chebyschev',True,3,1.0,0.0,0.0],
1417	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1418	self.PatternTree.SetItemPyData(
1419	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1420	[Iparm1,Iparm2])
1421	self.PatternTree.SetItemPyData(
1422	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1423	rd.Sample)
1424	self.PatternTree.SetItemPyData(
1425	self.PatternTree.AppendItem(Id,text='Peak List')
1426	,[])
1427	self.PatternTree.SetItemPyData(
1428	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1429	[])
1430	self.PatternTree.SetItemPyData(
1431	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1432	[])
1433	self.PatternTree.SetItemPyData(
1434	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1435	{})
1436	self.PatternTree.Expand(Id)
1437	self.PatternTree.SelectItem(Id)
1438	print('Added simulation powder data '+str(HistName)+
1439	' with parameters from '+str(rd.instmsg))
1440
1441	# make a list of phase names
1442	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1443	phaseNameList = usedHistograms.keys() # phase names in use
1444	if not phaseNameList: return # no phases yet, nothing to do
1445	header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:'
1446	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1447	if not result: return
1448	# connect new phases to histograms
1449	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1450	if not sub:
1451	raise Exception('ERROR -- why are there no phases here?')
1452	item, cookie = self.PatternTree.GetFirstChild(sub)
1453	iph = -1
1454	while item: # loop over (new) phases
1455	iph += 1
1456	phaseName = self.PatternTree.GetItemText(item)
1457	data = self.PatternTree.GetItemPyData(item)
1458	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1459	if iph not in result: continue
1460	generalData = data['General']
1461	SGData = generalData['SGData']
1462	UseList = data['Histograms']
1463	NShkl = len(G2spc.MustrainNames(SGData))
1464	NDij = len(G2spc.HStrainNames(SGData))
1465	UseList[HistName] = {
1466	'Histogram':HistName,'Show':False,
1467	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1468	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1469	[1.,1.,1.,0.,0.,0.],6*[False,]],
1470	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1471	NShkl[0.01,],NShkl[False,]],
1472	'HStrain':[NDij[0.0,],NDij[False,]],
1473	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1474	Id = G2gd.GetPatternTreeItemId(self,self.root,HistName)
1475	refList = self.PatternTree.GetItemPyData(
1476	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1477	refList[generalData['Name']] = []
1478	return # success
1479
1480	def _Add_ImportMenu_smallangle(self,parent):
1481	'''configure the Small Angle Data menus accord to the readers found in _init_Imports
1482	'''
1483	submenu = wx.Menu()
1484	item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data',
1485	submenu, help='Import small angle data')
1486	for reader in self.ImportSmallAngleReaderlist:
1487	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
1488	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
1489	self.ImportMenuId[item.GetId()] = reader
1490	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1491	# item = submenu.Append(wx.ID_ANY,
1492	# help='Import small angle data, use file to try to determine format',
1493	# kind=wx.ITEM_NORMAL,text='guess format from file')
1494	# self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1495
1496	def OnImportSmallAngle(self,event):
1497	'''Called in response to an Import/Small Angle Data/... menu item
1498	to read a small angle diffraction data set.
1499	dict self.ImportMenuId is used to look up the specific
1500	reader item associated with the menu item, which will be
1501	None for the last menu item, which is the "guess" option
1502	where all appropriate formats will be tried.
1503
1504	'''
1505
1506	def GetSASDIparm(reader):
1507	parm = reader.instdict
1508	Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'],
1509	parm['wave'],0],'Azimuth':[0.,0.,0]}
1510	return Iparm,{}
1511
1512	# get a list of existing histograms
1513	SASDlist = []
1514	if self.PatternTree.GetCount():
1515	item, cookie = self.PatternTree.GetFirstChild(self.root)
1516	while item:
1517	name = self.PatternTree.GetItemText(item)
1518	if name.startswith('SASD ') and name not in SASDlist:
1519	SASDlist.append(name)
1520	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1521	# look up which format was requested
1522	reqrdr = self.ImportMenuId.get(event.GetId())
1523	rdlist = self.OnImportGeneric(
1524	reqrdr,self.ImportSmallAngleReaderlist,'Small Angle Data',multiple=True)
1525	if len(rdlist) == 0: return
1526	self.CheckNotebook()
1527	Iparm = None
1528	lastdatafile = ''
1529	newHistList = []
1530	self.EnablePlot = False
1531	for rd in rdlist:
1532	lastdatafile = rd.smallangleentry[0]
1533	HistName = rd.idstring
1534	HistName = 'SASD '+HistName
1535	# make new histogram names unique
1536	HistName = G2obj.MakeUniqueLabel(HistName,SASDlist)
1537	print 'Read small angle data '+str(HistName)+ \
1538	' from file '+str(self.lastimport)
1539	# data are read, now store them in the tree
1540	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1541	Iparm1,Iparm2 = GetSASDIparm(rd)
1542	# if 'T' in Iparm1['Type'][0]:
1543	# if not rd.clockWd and rd.GSAS:
1544	# rd.powderdata[0] *= 100. #put back the CW centideg correction
1545	# cw = np.diff(rd.powderdata[0])
1546	# rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1547	# rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1548	# rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1549	# if 'Itype' in Iparm2:
1550	# Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1551	# Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1552	# rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1553	# YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1554	# rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1555	# var = 1./rd.powderdata[2][Ibeg:Ifin]
1556	# var += WYIrd.powderdata[1]*2
1557	# var /= YI**2
1558	# rd.powderdata[2] = 1./var
1559	# rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1560	# rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1561	# rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1562	Tmin = min(rd.smallangledata[0])
1563	Tmax = max(rd.smallangledata[0])
1564	valuesdict = {
1565	'wtFactor':1.0,
1566	'Dummy':False,
1567	'ranId':ran.randint(0,sys.maxint),
1568	}
1569	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1570	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.smallangledata])
1571	self.PatternTree.SetItemPyData(
1572	self.PatternTree.AppendItem(Id,text='Comments'),
1573	rd.comments)
1574	self.PatternTree.SetItemPyData(
1575	self.PatternTree.AppendItem(Id,text='Limits'),
1576	[(Tmin,Tmax),[Tmin,Tmax]])
1577	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1578	self.PatternTree.SetItemPyData(
1579	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1580	[Iparm1,Iparm2])
1581	self.PatternTree.SetItemPyData(
1582	self.PatternTree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
1583	self.PatternTree.SetItemPyData(
1584	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1585	rd.Sample)
1586	self.PatternTree.SetItemPyData(
1587	self.PatternTree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
1588	newHistList.append(HistName)
1589	else:
1590	self.EnablePlot = True
1591	self.PatternTree.Expand(Id)
1592	self.PatternTree.SelectItem(Id)
1593
1594	if not newHistList: return # somehow, no new histograms
1595	return # success
1596
1597	def _init_Exports(self,menu):
1598	'''Find exporter routines and add them into menus
1599	'''
1600	# set up the top-level menus
1601	projectmenu = wx.Menu()
1602	item = menu.AppendMenu(
1603	wx.ID_ANY, 'Entire project as',
1604	projectmenu, help='Export entire project')
1605
1606	phasemenu = wx.Menu()
1607	item = menu.AppendMenu(
1608	wx.ID_ANY, 'Phase as',
1609	phasemenu, help='Export phase or sometimes phases')
1610
1611	powdermenu = wx.Menu()
1612	item = menu.AppendMenu(
1613	wx.ID_ANY, 'Powder data as',
1614	powdermenu, help='Export powder diffraction histogram(s)')
1615
1616	singlemenu = wx.Menu()
1617	item = menu.AppendMenu(
1618	wx.ID_ANY, 'Single crystal data as',
1619	singlemenu, help='Export single crystal histogram(s)')
1620
1621	imagemenu = wx.Menu()
1622	item = menu.AppendMenu(
1623	wx.ID_ANY, 'Image data as',
1624	imagemenu, help='Export powder image(s) data')
1625
1626	mapmenu = wx.Menu()
1627	item = menu.AppendMenu(
1628	wx.ID_ANY, 'Maps as',
1629	mapmenu, help='Export density map(s)')
1630
1631	# pdfmenu = wx.Menu()
1632	# item = menu.AppendMenu(
1633	# wx.ID_ANY, 'PDFs as',
1634	# pdfmenu, help='Export pair distribution function(s)')
1635
1636	# find all the exporter files
1637	pathlist = sys.path
1638	filelist = []
1639	for path in pathlist:
1640	for filename in glob.iglob(os.path.join(
1641	path,
1642	"G2export*.py")):
1643	filelist.append(filename)
1644	filelist = sorted(list(set(filelist))) # remove duplicates
1645	exporterlist = []
1646	# go through the routines and import them, saving objects that
1647	# have export routines (method Exporter)
1648	for filename in filelist:
1649	path,rootname = os.path.split(filename)
1650	pkg = os.path.splitext(rootname)[0]
1651	try:
1652	fp = None
1653	fp, fppath,desc = imp.find_module(pkg,[path,])
1654	pkg = imp.load_module(pkg,fp,fppath,desc)
1655	for clss in inspect.getmembers(pkg): # find classes defined in package
1656	if clss[0].startswith('_'): continue
1657	if inspect.isclass(clss[1]):
1658	# check if we have the required methods
1659	for m in 'Exporter','loadParmDict':
1660	if not hasattr(clss[1],m): break
1661	if not callable(getattr(clss[1],m)): break
1662	else:
1663	exporter = clss[1](self) # create an export instance
1664	exporterlist.append(exporter)
1665	except AttributeError:
1666	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1667	pass
1668	except ImportError:
1669	print 'Import_'+errprefix+': Error importing file'+str(filename)
1670	pass
1671	if fp: fp.close()
1672	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1673	for obj in exporterlist:
1674	#print 'exporter',obj
1675	for typ in obj.exporttype:
1676	if typ == "project":
1677	submenu = projectmenu
1678	elif typ == "phase":
1679	submenu = phasemenu
1680	elif typ == "powder":
1681	submenu = powdermenu
1682	elif typ == "single":
1683	submenu = singlemenu
1684	elif typ == "image":
1685	submenu = imagemenu
1686	elif typ == "map":
1687	submenu = mapmenu
1688	# elif typ == "pdf":
1689	# submenu = pdfmenu
1690	else:
1691	print("Error, unknown type in "+str(obj))
1692	break
1693	item = submenu.Append(
1694	wx.ID_ANY,
1695	help=obj.longFormatName,
1696	kind=wx.ITEM_NORMAL,
1697	text=obj.formatName)
1698	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1699	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1700
1701	#code to debug an Exporter. hard-coded the routine below, to allow a reload before use
1702	# def DebugExport(event):
1703	# print 'start reload'
1704	# reload(G2IO)
1705	# import G2export_pwdr as dev
1706	# reload(dev)
1707	# dev.ExportPowderFXYE(self).Exporter(event)
1708	# item = menu.Append(
1709	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1710	# help="debug exporter",text="test Export FXYE")
1711	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
1712	# # #self.ExportLookup[item.GetId()] = 'image'
1713	# self.ExportLookup[item.GetId()] = 'powder'
1714
1715	def _Add_ExportMenuItems(self,parent):
1716	# item = parent.Append(
1717	# help='Select PWDR item to enable',id=wx.ID_ANY,
1718	# kind=wx.ITEM_NORMAL,
1719	# text='Export Powder Patterns...')
1720	# self.ExportPattern.append(item)
1721	# item.Enable(False)
1722	# self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1723
1724	item = parent.Append(
1725	help='',id=wx.ID_ANY,
1726	kind=wx.ITEM_NORMAL,
1727	text='Export All Peak Lists...')
1728	self.ExportPeakList.append(item)
1729	item.Enable(True)
1730	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1731
1732	item = parent.Append(
1733	help='',id=wx.ID_ANY,
1734	kind=wx.ITEM_NORMAL,
1735	text='Export HKLs...')
1736	self.ExportHKL.append(item)
1737	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1738
1739	item = parent.Append(
1740	help='Select PDF item to enable',
1741	id=wx.ID_ANY,
1742	kind=wx.ITEM_NORMAL,
1743	text='Export PDF...')
1744	self.ExportPDF.append(item)
1745	item.Enable(False)
1746	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1747
1748	def FillMainMenu(self,menubar):
1749	'''Define contents of the main GSAS-II menu for the (main) data tree window
1750	in the mac, used also for the data item windows as well.
1751	'''
1752	File = wx.Menu(title='')
1753	menubar.Append(menu=File, title='&File')
1754	self._Add_FileMenuItems(File)
1755	Data = wx.Menu(title='')
1756	menubar.Append(menu=Data, title='Data')
1757	self._Add_DataMenuItems(Data)
1758	Calculate = wx.Menu(title='')
1759	menubar.Append(menu=Calculate, title='&Calculate')
1760	self._Add_CalculateMenuItems(Calculate)
1761	Import = wx.Menu(title='')
1762	menubar.Append(menu=Import, title='Import')
1763	self._Add_ImportMenu_Phase(Import)
1764	self._Add_ImportMenu_powder(Import)
1765	self._Add_ImportMenu_Sfact(Import)
1766	self._Add_ImportMenu_smallangle(Import)
1767	#======================================================================
1768	# Code to help develop/debug an importer, much is hard-coded below
1769	# but module is reloaded before each use, allowing faster testing
1770	# def DebugImport(event):
1771	# print 'start reload'
1772	# import G2phase_ISO as dev
1773	# reload(dev)
1774	# rd = dev.ISODISTORTPhaseReader()
1775	# self.ImportMenuId[event.GetId()] = rd
1776	# self.OnImportPhase(event)
1777	# or ----------------------------------------------------------------------
1778	#self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader')
1779	# special debug code
1780	# or ----------------------------------------------------------------------
1781	# filename = '/Users/toby/projects/branton/subgroup_cif.txt'
1782	# fp = open(filename,'Ur')
1783	# if not rd.ContentsValidator(fp):
1784	# print 'not validated'
1785	# # make a list of used phase ranId's
1786	# phaseRIdList = []
1787	# sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1788	# if sub:
1789	# item, cookie = self.PatternTree.GetFirstChild(sub)
1790	# while item:
1791	# phaseName = self.PatternTree.GetItemText(item)
1792	# ranId = self.PatternTree.GetItemPyData(item).get('ranId')
1793	# if ranId: phaseRIdList.append(ranId)
1794	# item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1795	# if rd.Reader(filename,fp,usedRanIdList=phaseRIdList):
1796	# print 'read OK'
1797	# item = Import.Append(
1798	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1799	# help="debug importer",text="test importer")
1800	# self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId())
1801	#======================================================================
1802	self.ExportMenu = wx.Menu(title='')
1803	menubar.Append(menu=self.ExportMenu, title='Export')
1804	self._init_Exports(self.ExportMenu)
1805	self._Add_ExportMenuItems(self.ExportMenu)
1806	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1807	morehelpitems=[('&Tutorials','Tutorials')])
1808	menubar.Append(menu=HelpMenu,title='&Help')
1809
1810	def _init_ctrls(self, parent):
1811	wx.Frame.__init__(self, name='GSASII', parent=parent,
1812	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1813	clientSize = wx.ClientDisplayRect()
1814	Size = self.GetSize()
1815	xPos = clientSize[2]-Size[0]
1816	self.SetPosition(wx.Point(xPos,clientSize[1]))
1817	self._init_Imports()
1818	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1819	self.MakePDF = []
1820	self.Refine = []
1821	self.SeqRefine = [] # pointer(s) to Sequential Refinement menu objects
1822	#self.ExportPattern = []
1823	self.ExportPeakList = []
1824	self.ExportHKL = []
1825	self.ExportPDF = []
1826	self.ExportPhase = []
1827	self.ExportCIF = []
1828	#
1829	self.GSASIIMenu = wx.MenuBar()
1830	self.FillMainMenu(self.GSASIIMenu)
1831	self.SetMenuBar(self.GSASIIMenu)
1832	self.Bind(wx.EVT_SIZE, self.OnSize)
1833	self.CreateStatusBar()
1834	self.mainPanel = wx.Panel(self,-1)
1835
1836	wxID_PATTERNTREE = wx.NewId()
1837	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1838	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1839	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1840	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1841	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1842	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1843	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1844	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1845	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1846	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1847	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1848	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1849	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1850
1851	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1852	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1853	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1854	plotFrame.Show()
1855
1856	self.dataDisplay = None
1857
1858	def __init__(self, parent):
1859	self.ExportLookup = {}
1860	self._init_ctrls(parent)
1861	self.Image = wx.Image(
1862	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1863	wx.BITMAP_TYPE_ICO)
1864	if "wxMSW" in wx.PlatformInfo:
1865	img = self.Image.Scale(16, 16).ConvertToBitmap()
1866	elif "wxGTK" in wx.PlatformInfo:
1867	img = self.Image.Scale(22, 22).ConvertToBitmap()
1868	else:
1869	img = self.Image.ConvertToBitmap()
1870	self.SetIcon(wx.IconFromBitmap(img))
1871	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1872	# various defaults
1873	self.oldFocus = None
1874	self.GSASprojectfile = ''
1875	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1876	self.exportDir = None # the last directory used for exports, if any.
1877	self.undofile = ''
1878	self.TreeItemDelete = False
1879	self.Offset = [0.0,0.0]
1880	self.delOffset = .02
1881	self.refOffset = -100.0
1882	self.refDelt = .01
1883	self.Weight = False
1884	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1885	self.IfPlot = False
1886	self.PatternId = 0
1887	self.PickId = 0
1888	self.PeakTable = []
1889	self.LimitsTable = []
1890	self.HKL = []
1891	self.Lines = []
1892	self.itemPicked = None
1893	self.dataFrame = None
1894	self.Interpolate = 'nearest'
1895	self.ContourColor = 'Paired'
1896	self.VcovColor = 'RdYlGn'
1897	self.RamaColor = 'Blues'
1898	self.Projection = 'equal area'
1899	self.logPlot = False
1900	self.qPlot = False
1901	self.sqPlot = False
1902	self.ErrorBars = False
1903	self.Contour = False
1904	self.Legend = False
1905	self.SinglePlot = True
1906	self.SubBack = False
1907	self.seqReverse = False
1908	self.plotView = 0
1909	self.Image = 0
1910	self.oldImagefile = ''
1911	self.ImageZ = []
1912	self.Integrate = 0
1913	self.imageDefault = {}
1914	self.Sngl = False
1915	self.ifGetRing = False
1916	self.MaskKey = '' #trigger for making image masks
1917	self.StrainKey = '' #ditto for new strain d-zeros
1918	self.EnablePlot = True
1919	self.Tutorials = False #used for changing default directory
1920	arg = sys.argv
1921	if len(arg) > 1:
1922	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1923	self.dirname = os.path.dirname(arg[1])
1924	if self.dirname: os.chdir(self.dirname)
1925	try:
1926	G2IO.ProjFileOpen(self)
1927	self.PatternTree.Expand(self.root)
1928	for item in self.Refine: item.Enable(True)
1929	self.EnableSeqRefineMenu()
1930
1931	except:
1932	print 'Error opening file',arg[1]
1933
1934	def OnSize(self,event):
1935	'Called when the main window is resized. Not sure why'
1936	w,h = self.GetClientSizeTuple()
1937	self.mainPanel.SetSize(wx.Size(w,h))
1938	self.PatternTree.SetSize(wx.Size(w,h))
1939
1940	def OnPatternTreeSelChanged(self, event):
1941	'''Called when a data tree item is selected'''
1942	if self.TreeItemDelete:
1943	self.TreeItemDelete = False
1944	else:
1945	pltNum = self.G2plotNB.nb.GetSelection()
1946	if pltNum >= 0: #to avoid the startup with no plot!
1947	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1948	pltPlot = pltPage.figure
1949	item = event.GetItem()
1950	G2gd.MovePatternTreeToGrid(self,item)
1951	if self.oldFocus:
1952	self.oldFocus.SetFocus()
1953
1954	def OnPatternTreeItemCollapsed(self, event):
1955	'Called when a tree item is collapsed'
1956	event.Skip()
1957
1958	def OnPatternTreeItemExpanded(self, event):
1959	'Called when a tree item is expanded'
1960	event.Skip()
1961
1962	def OnPatternTreeItemDelete(self, event):
1963	'Called when a tree item is deleted -- not sure what this does'
1964	self.TreeItemDelete = True
1965
1966	def OnPatternTreeItemActivated(self, event):
1967	'Called when a tree item is activated'
1968	event.Skip()
1969
1970	def OnPatternTreeKeyDown(self,event):
1971	'Not sure what this does'
1972	key = event.GetKeyCode()
1973	item = self.PickId
1974	if type(item) is int: return # is this the toplevel in tree?
1975	if key == wx.WXK_UP:
1976	self.oldFocus = wx.Window.FindFocus()
1977	self.PatternTree.GetPrevSibling(item)
1978	elif key == wx.WXK_DOWN:
1979	self.oldFocus = wx.Window.FindFocus()
1980	self.PatternTree.GetNextSibling(item)
1981
1982	def OnReadPowderPeaks(self,event):
1983	'Bound to menu Data/Read Powder Peaks -- still needed?'
1984	Cuka = 1.54052
1985	self.CheckNotebook()
1986	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1987	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1988	try:
1989	if dlg.ShowModal() == wx.ID_OK:
1990	self.HKL = []
1991	self.powderfile = dlg.GetPath()
1992	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1993	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1994	data = ['PKS',Cuka,0.0]
1995	names = ['Type','Lam','Zero']
1996	codes = [0,0,0]
1997	inst = [G2IO.makeInstDict(names,data,codes),{}]
1998	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1999	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
2000	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
2001	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2002	self.PatternTree.Expand(Id)
2003	self.PatternTree.SelectItem(Id)
2004	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2005	finally:
2006	dlg.Destroy()
2007
2008	def OnImageRead(self,event):
2009	'Called to read in an image in any known format'
2010	self.CheckNotebook()
2011	dlg = wx.FileDialog(
2012	self, 'Choose image files', '.', '',
2013	'Any supported image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png)\|'
2014	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png;*.zip\|'
2015	'European detector file (.edf)\|.edf\|'
2016	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
2017	'MAR file (.mar)\|.mar\|'
2018	'GE Image (.avg;.sum)\|.avg;.sum\|'
2019	'ADSC Image (.img)\|.img\|'
2020	'GSAS-II Image (.G2img)\|.G2img\|'
2021	'Portable Network Graphics image (.png)\|.png\|'
2022	'Zip archive (.zip)\|.zip\|'
2023	'All files (.)\|.',
2024	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
2025	try:
2026	if dlg.ShowModal() == wx.ID_OK:
2027	imagefiles = dlg.GetPaths()
2028	imagefiles.sort()
2029	for imagefile in imagefiles:
2030	# if a zip file, open and extract
2031	if os.path.splitext(imagefile)[1].lower() == '.zip':
2032	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
2033	if extractedfile is not None and extractedfile != imagefile:
2034	imagefile = extractedfile
2035	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
2036	if Comments:
2037	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
2038	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2039	Imax = np.amax(Image)
2040	Imin = max(0.0,np.amin(Image)) #force positive
2041	if self.imageDefault:
2042	Data = copy.copy(self.imageDefault)
2043	Data['showLines'] = True
2044	Data['ring'] = []
2045	Data['rings'] = []
2046	Data['cutoff'] = 10
2047	Data['pixLimit'] = 20
2048	Data['edgemin'] = 100000000
2049	Data['calibdmin'] = 0.5
2050	Data['calibskip'] = 0
2051	Data['ellipses'] = []
2052	Data['calibrant'] = ''
2053	Data['GonioAngles'] = [0.,0.,0.]
2054	Data['DetDepth'] = 0.
2055	Data['DetDepthRef'] = False
2056	else:
2057	Data['type'] = 'PWDR'
2058	Data['color'] = 'Paired'
2059	Data['tilt'] = 0.0
2060	Data['rotation'] = 0.0
2061	Data['showLines'] = False
2062	Data['ring'] = []
2063	Data['rings'] = []
2064	Data['cutoff'] = 10
2065	Data['pixLimit'] = 20
2066	Data['calibdmin'] = 0.5
2067	Data['calibskip'] = 0
2068	Data['edgemin'] = 100000000
2069	Data['ellipses'] = []
2070	Data['GonioAngles'] = [0.,0.,0.]
2071	Data['DetDepth'] = 0.
2072	Data['DetDepthRef'] = False
2073	Data['calibrant'] = ''
2074	Data['IOtth'] = [2.0,5.0]
2075	Data['LRazimuth'] = [135,225]
2076	Data['azmthOff'] = 0.0
2077	Data['outChannels'] = 2500
2078	Data['outAzimuths'] = 1
2079	Data['centerAzm'] = False
2080	Data['fullIntegrate'] = False
2081	Data['setRings'] = False
2082	Data['background image'] = ['',-1.0]
2083	Data['dark image'] = ['',-1.0]
2084	Data['setDefault'] = False
2085	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2086	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2087	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2088	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2089	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
2090	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
2091	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
2092	self.PickId = Id
2093	self.Image = Id
2094	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2095	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
2096	finally:
2097	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
2098	os.chdir(path)
2099	dlg.Destroy()
2100
2101	def CheckNotebook(self):
2102	'''Make sure the data tree has the minimally expected controls.
2103	(BHT) correct?
2104	'''
2105	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
2106	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
2107	self.PatternTree.SetItemPyData(sub,[''])
2108	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
2109	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
2110	self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls))
2111	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
2112	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
2113	self.PatternTree.SetItemPyData(sub,{})
2114	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
2115	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
2116	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
2117	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
2118	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
2119	self.PatternTree.SetItemPyData(sub,{})
2120	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
2121	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
2122	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
2123	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
2124
2125	class CopyDialog(wx.Dialog):
2126	'''Creates a dialog for copying control settings between
2127	data tree items'''
2128	def __init__(self,parent,title,text,data):
2129	wx.Dialog.__init__(self,parent,-1,title,
2130	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2131	self.data = data
2132	panel = wx.Panel(self)
2133	mainSizer = wx.BoxSizer(wx.VERTICAL)
2134	topLabl = wx.StaticText(panel,-1,text)
2135	mainSizer.Add((10,10),1)
2136	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2137	mainSizer.Add((10,10),1)
2138	ncols = len(data)/40+1
2139	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
2140	for id,item in enumerate(self.data):
2141	ckbox = wx.CheckBox(panel,id,item[1])
2142	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
2143	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
2144	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2145	OkBtn = wx.Button(panel,-1,"Ok")
2146	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2147	cancelBtn = wx.Button(panel,-1,"Cancel")
2148	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2149	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2150	btnSizer.Add((20,20),1)
2151	btnSizer.Add(OkBtn)
2152	btnSizer.Add((20,20),1)
2153	btnSizer.Add(cancelBtn)
2154	btnSizer.Add((20,20),1)
2155
2156	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2157	panel.SetSizer(mainSizer)
2158	panel.Fit()
2159	self.Fit()
2160
2161	def OnCopyChange(self,event):
2162	id = event.GetId()
2163	self.data[id][0] = self.FindWindowById(id).GetValue()
2164
2165	def OnOk(self,event):
2166	parent = self.GetParent()
2167	parent.Raise()
2168	self.EndModal(wx.ID_OK)
2169
2170	def OnCancel(self,event):
2171	parent = self.GetParent()
2172	parent.Raise()
2173	self.EndModal(wx.ID_CANCEL)
2174
2175	def GetData(self):
2176	return self.data
2177
2178	class SumDialog(wx.Dialog):
2179	'Allows user to supply scale factor(s) when summing data'
2180	def __init__(self,parent,title,text,dataType,data):
2181	wx.Dialog.__init__(self,parent,-1,title,
2182	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2183	self.data = data
2184	panel = wx.Panel(self)
2185	mainSizer = wx.BoxSizer(wx.VERTICAL)
2186	topLabl = wx.StaticText(panel,-1,text)
2187	mainSizer.Add((10,10),1)
2188	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2189	mainSizer.Add((10,10),1)
2190	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
2191	for id,item in enumerate(self.data[:-1]):
2192	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
2193	name.SetEditable(False)
2194	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
2195	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
2196	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
2197	dataGridSizer.Add(scale,0,wx.LEFT,10)
2198	dataGridSizer.Add(name,0,wx.RIGHT,10)
2199	if dataType:
2200	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
2201	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
2202	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
2203	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
2204	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
2205	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
2206	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2207	OkBtn = wx.Button(panel,-1,"Ok")
2208	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2209	cancelBtn = wx.Button(panel,-1,"Cancel")
2210	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2211	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2212	btnSizer.Add((20,20),1)
2213	btnSizer.Add(OkBtn)
2214	btnSizer.Add((20,20),1)
2215	btnSizer.Add(cancelBtn)
2216	btnSizer.Add((20,20),1)
2217
2218	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2219	panel.SetSizer(mainSizer)
2220	panel.Fit()
2221	self.Fit()
2222
2223	def OnScaleChange(self,event):
2224	id = event.GetId()
2225	value = self.FindWindowById(id).GetValue()
2226	try:
2227	self.data[id][0] = float(value)
2228	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
2229	except ValueError:
2230	if value and '-' not in value[0]:
2231	print 'bad input - numbers only'
2232	self.FindWindowById(id).SetValue('0.000')
2233
2234	def OnNameChange(self,event):
2235	self.data[-1] = self.name.GetValue()
2236
2237	def OnOk(self,event):
2238	parent = self.GetParent()
2239	parent.Raise()
2240	self.EndModal(wx.ID_OK)
2241
2242	def OnCancel(self,event):
2243	parent = self.GetParent()
2244	parent.Raise()
2245	self.EndModal(wx.ID_CANCEL)
2246
2247	def GetData(self):
2248	return self.data
2249
2250	def OnPwdrSum(self,event):
2251	'Sum together powder data(?)'
2252	TextList = []
2253	DataList = []
2254	SumList = []
2255	Names = []
2256	Inst = None
2257	SumItemList = []
2258	Comments = ['Sum equals: \n']
2259	if self.PatternTree.GetCount():
2260	item, cookie = self.PatternTree.GetFirstChild(self.root)
2261	while item:
2262	name = self.PatternTree.GetItemText(item)
2263	Names.append(name)
2264	if 'PWDR' in name:
2265	TextList.append([0.0,name])
2266	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
2267	if not Inst:
2268	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
2269	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2270	if len(TextList) < 2:
2271	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
2272	return
2273	TextList.append('default_sum_name')
2274	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
2275	try:
2276	if dlg.ShowModal() == wx.ID_OK:
2277	lenX = 0
2278	Xminmax = [0,0]
2279	Xsum = []
2280	Ysum = []
2281	Vsum = []
2282	result = dlg.GetData()
2283	for i,item in enumerate(result[:-1]):
2284	scale,name = item
2285	data = DataList[i]
2286	if scale:
2287	Comments.append("%10.3f %s" % (scale,' * '+name))
2288	x,y,w,yc,yb,yd = data #numpy arrays!
2289	v = 1./w
2290	if lenX:
2291	if lenX != len(x):
2292	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
2293	'\nExpected:'+str(lenX)+ \
2294	'\nFound: '+str(len(x))+'\nfor '+name)
2295	return
2296	else:
2297	lenX = len(x)
2298	if Xminmax[1]:
2299	if Xminmax != [x[0],x[-1]]:
2300	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
2301	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
2302	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
2303	return
2304	else:
2305	for j,yi in enumerate(y):
2306	Ysum[j] += scale*yi
2307	Vsum[j] += abs(scale)*v[j]
2308	else:
2309	Xminmax = [x[0],x[-1]]
2310	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
2311	for j,yi in enumerate(y):
2312	Xsum.append(x[j])
2313	Ysum.append(scale*yi)
2314	Vsum.append(abs(scale*v[j]))
2315	Wsum = 1./np.array(Vsum)
2316	outname = 'PWDR '+result[-1]
2317	Id = 0
2318	if outname in Names:
2319	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2320	try:
2321	if dlg2.ShowModal() == wx.ID_OK:
2322	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2323	self.PatternTree.Delete(Id)
2324	finally:
2325	dlg2.Destroy()
2326	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2327	if Id:
2328	Sample = G2pdG.SetDefaultSample()
2329	valuesdict = {
2330	'wtFactor':1.0,
2331	'Dummy':False,
2332	'ranId':ran.randint(0,sys.maxint),
2333	}
2334	self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum),
2335	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
2336	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2337	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
2338	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
2339	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
2340	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
2341	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
2342	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
2343	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
2344	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2345	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
2346	self.PatternTree.SelectItem(Id)
2347	self.PatternTree.Expand(Id)
2348	finally:
2349	dlg.Destroy()
2350
2351	def OnImageSum(self,event):
2352	'Sum together image data(?)'
2353	TextList = []
2354	DataList = []
2355	SumList = []
2356	Names = []
2357	Inst = []
2358	SumItemList = []
2359	Comments = ['Sum equals: \n']
2360	if self.PatternTree.GetCount():
2361	item, cookie = self.PatternTree.GetFirstChild(self.root)
2362	while item:
2363	name = self.PatternTree.GetItemText(item)
2364	Names.append(name)
2365	if 'IMG' in name:
2366	TextList.append([0.0,name])
2367	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
2368	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
2369	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2370	if len(TextList) < 2:
2371	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
2372	return
2373	TextList.append('default_sum_name')
2374	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
2375	try:
2376	if dlg.ShowModal() == wx.ID_OK:
2377	imSize = 0
2378	result = dlg.GetData()
2379	First = True
2380	Found = False
2381	for i,item in enumerate(result[:-1]):
2382	scale,name = item
2383	data = DataList[i]
2384	if scale:
2385	Found = True
2386	Comments.append("%10.3f %s" % (scale,' * '+name))
2387	Npix,imagefile = data
2388	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
2389	if First:
2390	newImage = np.zeros_like(image)
2391	First = False
2392	if imSize:
2393	if imSize != Npix:
2394	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
2395	'\nExpected:'+str(imSize)+ \
2396	'\nFound: '+str(Npix)+'\nfor '+name)
2397	return
2398	newImage = newImage+scale*image
2399	else:
2400	imSize = Npix
2401	newImage = newImage+scale*image
2402	del(image)
2403	if not Found:
2404	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
2405	return
2406
2407	newImage = np.asfarray(newImage,dtype=np.float32)
2408	outname = 'IMG '+result[-1]
2409	Id = 0
2410	if outname in Names:
2411	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2412	try:
2413	if dlg2.ShowModal() == wx.ID_OK:
2414	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2415	finally:
2416	dlg2.Destroy()
2417	else:
2418	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2419	if Id:
2420	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
2421	'G2img files (.G2img)\|.G2img',
2422	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2423	if dlg.ShowModal() == wx.ID_OK:
2424	newimagefile = dlg.GetPath()
2425	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
2426	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
2427	Imax = np.amax(newImage)
2428	Imin = np.amin(newImage)
2429	newImage = []
2430	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
2431	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2432	del(newImage)
2433	if self.imageDefault:
2434	Data = copy.copy(self.imageDefault)
2435	Data['showLines'] = True
2436	Data['ring'] = []
2437	Data['rings'] = []
2438	Data['cutoff'] = 10
2439	Data['pixLimit'] = 20
2440	Data['ellipses'] = []
2441	Data['calibrant'] = ''
2442	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2443	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2444	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2445	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2446	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
2447	self.PatternTree.SelectItem(Id)
2448	self.PatternTree.Expand(Id)
2449	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2450	self.Image = self.PickId
2451	finally:
2452	dlg.Destroy()
2453
2454	def OnAddPhase(self,event):
2455	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2456	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2457	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2458	else:
2459	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2460	PhaseName = ''
2461	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2462	style=wx.OK)
2463	if dlg.ShowModal() == wx.ID_OK:
2464	PhaseName = dlg.GetValue()
2465	dlg.Destroy()
2466	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2467	E,SGData = G2spc.SpcGroup('P 1')
2468	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2469
2470	def OnDeletePhase(self,event):
2471	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2472	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2473	if self.dataFrame:
2474	self.dataFrame.Clear()
2475	TextList = []
2476	DelList = []
2477	DelItemList = []
2478	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2479	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2480	else:
2481	return
2482	if sub:
2483	item, cookie = self.PatternTree.GetFirstChild(sub)
2484	while item:
2485	TextList.append(self.PatternTree.GetItemText(item))
2486	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2487	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2488	try:
2489	if dlg.ShowModal() == wx.ID_OK:
2490	result = dlg.GetSelections()
2491	for i in result: DelList.append([i,TextList[i]])
2492	item, cookie = self.PatternTree.GetFirstChild(sub)
2493	i = 0
2494	while item:
2495	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2496	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2497	i += 1
2498	for item in DelItemList:
2499	name = self.PatternTree.GetItemText(item)
2500	self.PatternTree.Delete(item)
2501	self.G2plotNB.Delete(name)
2502	item, cookie = self.PatternTree.GetFirstChild(self.root)
2503	while item:
2504	name = self.PatternTree.GetItemText(item)
2505	if 'PWDR' in name:
2506	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2507	refList = self.PatternTree.GetItemPyData(Id)
2508	for i,item in DelList:
2509	del(refList[item])
2510	self.PatternTree.SetItemPyData(Id,refList)
2511	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2512	finally:
2513	dlg.Destroy()
2514
2515	def OnRenameData(self,event):
2516	'Renames an existing phase. Called by Data/Rename Phase menu'
2517	name = self.PatternTree.GetItemText(self.PickId)
2518	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2519	dataType = name[:name.index(' ')+1] #includes the ' '
2520	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2521	defaultValue=name[name.index(' ')+1:])
2522	try:
2523	if dlg.ShowModal() == wx.ID_OK:
2524	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2525	finally:
2526	dlg.Destroy()
2527
2528	def GetFileList(self,fileType,skip=None): #potentially useful?
2529	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2530	fileList = []
2531	Source = ''
2532	id, cookie = self.PatternTree.GetFirstChild(self.root)
2533	while id:
2534	name = self.PatternTree.GetItemText(id)
2535	if fileType in name:
2536	if id == skip:
2537	Source = name
2538	else:
2539	fileList.append([False,name,id])
2540	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2541	if skip:
2542	return fileList,Source
2543	else:
2544	return fileList
2545
2546	def OnDataDelete(self, event):
2547	'''Delete one or more histograms from data tree. Called by the
2548	Data/DeleteData menu
2549	'''
2550	TextList = ['All Data']
2551	DelList = []
2552	DelItemList = []
2553	ifPWDR = False
2554	ifSASD = False
2555	ifIMG = False
2556	ifHKLF = False
2557	ifPDF = False
2558	if self.PatternTree.GetCount():
2559	item, cookie = self.PatternTree.GetFirstChild(self.root)
2560	while item:
2561	name = self.PatternTree.GetItemText(item)
2562	if name not in ['Notebook','Controls','Covariance','Constraints',
2563	'Restraints','Phases','Rigid bodies']:
2564	if 'PWDR' in name: ifPWDR = True
2565	if 'SASD' in name: ifSASD = True
2566	if 'IMG' in name: ifIMG = True
2567	if 'HKLF' in name: ifHKLF = True
2568	if 'PDF' in name: ifPDF = True
2569	TextList.append(name)
2570	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2571	if ifPWDR: TextList.insert(1,'All PWDR')
2572	if ifSASD: TextList.insert(1,'All SASD')
2573	if ifIMG: TextList.insert(1,'All IMG')
2574	if ifHKLF: TextList.insert(1,'All HKLF')
2575	if ifPDF: TextList.insert(1,'All PDF')
2576	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2577	try:
2578	if dlg.ShowModal() == wx.ID_OK:
2579	result = dlg.GetSelections()
2580	for i in result: DelList.append(TextList[i])
2581	if 'All Data' in DelList:
2582	DelList = [item for item in TextList if item[:3] != 'All']
2583	elif 'All PWDR' in DelList:
2584	DelList = [item for item in TextList if item[:4] == 'PWDR']
2585	elif 'All SASD' in DelList:
2586	DelList = [item for item in TextList if item[:4] == 'SASD']
2587	elif 'All IMG' in DelList:
2588	DelList = [item for item in TextList if item[:3] == 'IMG']
2589	elif 'All HKLF' in DelList:
2590	DelList = [item for item in TextList if item[:4] == 'HKLF']
2591	elif 'All PDF' in DelList:
2592	DelList = [item for item in TextList if item[:3] == 'PDF']
2593	item, cookie = self.PatternTree.GetFirstChild(self.root)
2594	while item:
2595	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2596	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2597	for item in DelItemList:
2598	self.PatternTree.Delete(item)
2599	self.PickId = 0
2600	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2601	finally:
2602	dlg.Destroy()
2603
2604	def OnFileOpen(self, event, filename=None):
2605	'''Reads in a GSAS-II .gpx project file in response to the
2606	File/Open Project menu button
2607	'''
2608	result = wx.ID_OK
2609	Id = 0
2610	self.EnablePlot = False
2611	if self.PatternTree.GetChildrenCount(self.root,False):
2612	if self.dataFrame:
2613	self.dataFrame.Clear()
2614	dlg = wx.MessageDialog(
2615	self,
2616	'Do you want to overwrite the current project? '
2617	'Any unsaved changes will be lost. Press OK to continue.',
2618	'Overwrite?', wx.OK \| wx.CANCEL)
2619	try:
2620	result = dlg.ShowModal()
2621	if result == wx.ID_OK:
2622	self.PatternTree.DeleteChildren(self.root)
2623	self.GSASprojectfile = ''
2624	if self.HKL: self.HKL = []
2625	if self.G2plotNB.plotList:
2626	self.G2plotNB.clear()
2627	finally:
2628	dlg.Destroy()
2629	if result != wx.ID_OK: return
2630
2631	if not filename:
2632	if self.dataDisplay: self.dataDisplay.Destroy()
2633	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2634	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2635	try:
2636	if dlg.ShowModal() != wx.ID_OK: return
2637	self.GSASprojectfile = dlg.GetPath()
2638	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2639	self.dirname = dlg.GetDirectory()
2640	finally:
2641	dlg.Destroy()
2642	else:
2643	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2644	self.dirname = os.path.split(filename)[0]
2645
2646	G2IO.ProjFileOpen(self)
2647	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2648	self.PatternTree.Expand(self.root)
2649	self.HKL = []
2650	item, cookie = self.PatternTree.GetFirstChild(self.root)
2651	while item and not Id:
2652	name = self.PatternTree.GetItemText(item)
2653	if name[:4] in ['PWDR','HKLF','IMG ','PDF ','SASD',]:
2654	Id = item
2655	elif name == 'Controls':
2656	data = self.PatternTree.GetItemPyData(item)
2657	if data:
2658	for item in self.Refine: item.Enable(True)
2659	self.EnableSeqRefineMenu()
2660	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2661	if Id:
2662	self.EnablePlot = True
2663	self.PatternTree.SelectItem(Id)
2664	self.CheckNotebook()
2665	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2666
2667	def OnFileClose(self, event):
2668	'''Clears the data tree in response to the
2669	File/New Project menu button. User is given option to save
2670	the project.
2671	'''
2672	if self.dataFrame:
2673	self.dataFrame.Clear()
2674	self.dataFrame.SetLabel('GSAS-II data display')
2675	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2676	try:
2677	result = dlg.ShowModal()
2678	if result == wx.ID_OK:
2679	self.OnFileSaveMenu(event)
2680	if result != wx.ID_CANCEL:
2681	self.GSASprojectfile = ''
2682	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2683	self.PatternTree.DeleteChildren(self.root)
2684	if self.HKL: self.HKL = []
2685	if self.G2plotNB.plotList:
2686	self.G2plotNB.clear()
2687	finally:
2688	dlg.Destroy()
2689
2690	def OnFileSave(self, event):
2691	'''Save the current project in response to the
2692	File/Save Project menu button
2693	'''
2694
2695	if self.GSASprojectfile:
2696	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2697	G2IO.ProjFileSave(self)
2698	else:
2699	self.OnFileSaveas(event)
2700
2701	def OnFileSaveas(self, event):
2702	'''Save the current project in response to the
2703	File/Save as menu button
2704	'''
2705	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2706	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2707	try:
2708	if dlg.ShowModal() == wx.ID_OK:
2709	self.GSASprojectfile = dlg.GetPath()
2710	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2711	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2712	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2713	G2IO.ProjFileSave(self)
2714	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2715	finally:
2716	dlg.Destroy()
2717
2718	def ExitMain(self, event):
2719	'''Called if the main window is closed'''
2720	if self.undofile:
2721	os.remove(self.undofile)
2722	sys.exit()
2723
2724	def OnFileExit(self, event):
2725	'''Called in response to the File/Quit menu button'''
2726	if self.dataFrame:
2727	self.dataFrame.Clear()
2728	self.dataFrame.Destroy()
2729	self.Close()
2730
2731	# def OnExportPatterns(self,event):
2732	# names = ['All']
2733	# exports = []
2734	# item, cookie = self.PatternTree.GetFirstChild(self.root)
2735	# while item:
2736	# name = self.PatternTree.GetItemText(item)
2737	# if 'PWDR' in name:
2738	# names.append(name)
2739	# item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2740	# if names:
2741	# dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2742	# if dlg.ShowModal() == wx.ID_OK:
2743	# sel = dlg.GetSelections()
2744	# if sel[0] == 0:
2745	# exports = names[1:]
2746	# else:
2747	# for x in sel:
2748	# exports.append(names[x])
2749	# dlg.Destroy()
2750	# if exports:
2751	# dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2752	# 'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2753	# wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2754	# try:
2755	# if dlg.ShowModal() == wx.ID_OK:
2756	# powderfile = dlg.GetPath()
2757	# powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2758	# if 'fxye' in powderfile:
2759	# G2IO.powderFxyeSave(self,exports,powderfile)
2760	# else: #just xye
2761	# G2IO.powderXyeSave(self,exports,powderfile)
2762	# finally:
2763	# dlg.Destroy()
2764
2765	def OnExportPeakList(self,event):
2766	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2767	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2768	try:
2769	if dlg.ShowModal() == wx.ID_OK:
2770	self.peaklistfile = dlg.GetPath()
2771	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2772	file = open(self.peaklistfile,'w')
2773	item, cookie = self.PatternTree.GetFirstChild(self.root)
2774	while item:
2775	name = self.PatternTree.GetItemText(item)
2776	if 'PWDR' in name:
2777	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2778	while item2:
2779	name2 = self.PatternTree.GetItemText(item2)
2780	if name2 == 'Peak List':
2781	peaks = self.PatternTree.GetItemPyData(item2)
2782	file.write("%s \n" % (name+' Peak List'))
2783	for peak in peaks:
2784	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2785	(peak[0],peak[2],peak[4],peak[6]))
2786	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2787	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2788	file.close()
2789	finally:
2790	dlg.Destroy()
2791
2792	def OnExportHKL(self,event):
2793	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2794	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2795	try:
2796	if dlg.ShowModal() == wx.ID_OK:
2797	self.peaklistfile = dlg.GetPath()
2798	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2799	file = open(self.peaklistfile,'w')
2800	item, cookie = self.PatternTree.GetFirstChild(self.root)
2801	while item:
2802	name = self.PatternTree.GetItemText(item)
2803	if 'PWDR' in name:
2804	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2805	while item2:
2806	name2 = self.PatternTree.GetItemText(item2)
2807	if name2 == 'Reflection Lists':
2808	data = self.PatternTree.GetItemPyData(item2)
2809	phases = data.keys()
2810	for phase in phases:
2811	peaks = data[phase]
2812	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2813	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2814	for peak in peaks:
2815	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2816	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2817	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2818	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2819	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2820	file.close()
2821	finally:
2822	dlg.Destroy()
2823
2824	def OnExportPDF(self,event):
2825	#need S(Q) and G(R) to be saved here - probably best from selection?
2826	names = ['All']
2827	exports = []
2828	item, cookie = self.PatternTree.GetFirstChild(self.root)
2829	while item:
2830	name = self.PatternTree.GetItemText(item)
2831	if 'PDF' in name:
2832	names.append(name)
2833	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2834	if names:
2835	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2836	if dlg.ShowModal() == wx.ID_OK:
2837	sel = dlg.GetSelections()
2838	if sel[0] == 0:
2839	exports = names[1:]
2840	else:
2841	for x in sel:
2842	exports.append(names[x])
2843	dlg.Destroy()
2844	if exports:
2845	G2IO.PDFSave(self,exports)
2846
2847	def OnMakePDFs(self,event):
2848	'''Calculates PDFs
2849	'''
2850	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2851	TextList = ['All PWDR']
2852	PDFlist = []
2853	Names = []
2854	if self.PatternTree.GetCount():
2855	id, cookie = self.PatternTree.GetFirstChild(self.root)
2856	while id:
2857	name = self.PatternTree.GetItemText(id)
2858	Names.append(name)
2859	if 'PWDR' in name:
2860	TextList.append(name)
2861	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2862	if len(TextList) == 1:
2863	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2864	return
2865	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2866	try:
2867	if dlg.ShowModal() == wx.ID_OK:
2868	result = dlg.GetSelections()
2869	for i in result: PDFlist.append(TextList[i])
2870	if 0 in result:
2871	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2872	for item in PDFlist:
2873	PWDRname = item[4:]
2874	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2875	Data = {
2876	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2877	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2878	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2879	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2880	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2881	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2882	'Lorch':True,}
2883	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2884	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2885	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2886	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2887	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2888	for item in self.ExportPDF: item.Enable(True)
2889	finally:
2890	dlg.Destroy()
2891
2892	def GetPWDRdatafromTree(self,PWDRname):
2893	''' Returns powder data from GSASII tree
2894
2895	:param str PWDRname: a powder histogram name as obtained from
2896	:meth:`GSASIIstruct.GetHistogramNames`
2897
2898	:returns: PWDRdata = powder data dictionary with
2899	Powder data arrays, Limits, Instrument Parameters,
2900	Sample Parameters
2901	'''
2902	PWDRdata = {}
2903	try:
2904	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2905	except ValueError:
2906	PWDRdata['wtFactor'] = 1.0
2907	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2908	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2909	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2910	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2911	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2912	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2913	if 'ranId' not in PWDRdata: # patch, add a random Id
2914	PWDRdata['ranId'] = ran.randint(0,sys.maxint)
2915	if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point
2916	PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId']
2917	return PWDRdata
2918
2919	def GetHKLFdatafromTree(self,HKLFname):
2920	''' Returns single crystal data from GSASII tree
2921
2922	:param str HKLFname: a single crystal histogram name as obtained
2923	from
2924	:meth:`GSASIIstruct.GetHistogramNames`
2925
2926	:returns: HKLFdata = single crystal data list of reflections
2927
2928	'''
2929	HKLFdata = {}
2930	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2931	# try:
2932	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2933	# except ValueError:
2934	# HKLFdata['wtFactor'] = 1.0
2935	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2936	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2937	return HKLFdata
2938
2939	def GetPhaseData(self):
2940	'''Returns a dict with defined phases.
2941	Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to
2942	get same info from GPX file.
2943	'''
2944	phaseData = {}
2945	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2946	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2947	else:
2948	print 'no phases found in GetPhaseData'
2949	sub = None
2950	if sub:
2951	item, cookie = self.PatternTree.GetFirstChild(sub)
2952	while item:
2953	phaseName = self.PatternTree.GetItemText(item)
2954	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2955	if 'ranId' not in phaseData[phaseName]:
2956	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2957	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2958	return phaseData
2959
2960	def GetPhaseInfofromTree(self):
2961	'''Get the phase names and their rId values,
2962	also the histograms used in each phase.
2963
2964	:returns: (phaseRIdList, usedHistograms) where
2965
2966	* phaseRIdList is a list of random Id values for each phase
2967	* usedHistograms is a dict where the keys are the phase names
2968	and the values for each key are a list of the histogram names
2969	used in each phase.
2970	'''
2971	phaseRIdList = []
2972	usedHistograms = {}
2973	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2974	if sub:
2975	item, cookie = self.PatternTree.GetFirstChild(sub)
2976	while item:
2977	phaseName = self.PatternTree.GetItemText(item)
2978	ranId = self.PatternTree.GetItemPyData(item).get('ranId')
2979	if ranId: phaseRIdList.append(ranId)
2980	data = self.PatternTree.GetItemPyData(item)
2981	UseList = data['Histograms']
2982	usedHistograms[phaseName] = UseList.keys()
2983	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2984	return phaseRIdList,usedHistograms
2985
2986	def GetPhaseNames(self):
2987	'''Returns a list of defined phases.
2988	Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to
2989	get same info from GPX file.
2990	'''
2991	phaseNames = []
2992	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2993	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2994	else:
2995	print 'no phases found in GetPhaseNames'
2996	sub = None
2997	if sub:
2998	item, cookie = self.PatternTree.GetFirstChild(sub)
2999	while item:
3000	phase = self.PatternTree.GetItemText(item)
3001	phaseNames.append(phase)
3002	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
3003	return phaseNames
3004
3005	def GetHistogramNames(self,hType):
3006	""" Returns a list of histogram names found in the GSASII data tree
3007	Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to
3008	get same info from GPX file.
3009
3010	:param str hType: list of histogram types
3011	:return: list of histogram names
3012
3013	"""
3014	HistogramNames = []
3015	if self.PatternTree.GetCount():
3016	item, cookie = self.PatternTree.GetFirstChild(self.root)
3017	while item:
3018	name = self.PatternTree.GetItemText(item)
3019	if name[:4] in hType:
3020	HistogramNames.append(name)
3021	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3022
3023	return HistogramNames
3024
3025
3026	def GetUsedHistogramsAndPhasesfromTree(self):
3027	''' Returns all histograms that are found in any phase
3028	and any phase that uses a histogram.
3029	This also assigns numbers to used phases and histograms by the
3030	order they appear in the file.
3031	Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to
3032	get same info from GPX file.
3033
3034	:returns: (Histograms,Phases)
3035
3036	* Histograms = dictionary of histograms as {name:data,...}
3037	* Phases = dictionary of phases that use histograms
3038	'''
3039	Histograms = {}
3040	Phases = {}
3041	phaseNames = self.GetPhaseNames()
3042	phaseData = self.GetPhaseData()
3043	histoList = self.GetHistogramNames(['PWDR','HKLF'])
3044
3045	for phase in phaseData:
3046	Phase = phaseData[phase]
3047	pId = phaseNames.index(phase)
3048	Phase['pId'] = pId
3049	if Phase['Histograms']:
3050	if phase not in Phases:
3051	Phases[phase] = Phase
3052	for hist in Phase['Histograms']:
3053	if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True
3054	Phase['Histograms'][hist]['Use'] = True
3055	if hist not in Histograms and Phase['Histograms'][hist]['Use']:
3056	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
3057	if item:
3058	if 'PWDR' in hist[:4]:
3059	Histograms[hist] = self.GetPWDRdatafromTree(item)
3060	elif 'HKLF' in hist[:4]:
3061	Histograms[hist] = self.GetHKLFdatafromTree(item)
3062	hId = histoList.index(hist)
3063	Histograms[hist]['hId'] = hId
3064	else: # would happen if a referenced histogram were renamed or deleted
3065	print('For phase "'+str(phase)+
3066	'" unresolved reference to histogram "'+str(hist)+'"')
3067	#G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
3068	G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData)
3069	return Histograms,Phases
3070
3071	def MakeLSParmDict(self):
3072	'''Load all parameters used for computation from the tree into a
3073	dict of paired values [value, refine flag]. Note that this is
3074	different than the parmDict used in the refinement, which only has
3075	values.
3076
3077	Note that similar things are done in
3078	:meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and
3079	:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
3080	a GPX file).
3081
3082	:returns: (parmDict,varyList) where:
3083
3084	* parmDict is a dict with values and refinement flags
3085	for each parameter and
3086	* varyList is a list of variables (refined parameters).
3087	'''
3088	parmDict = {}
3089	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
3090	for phase in Phases:
3091	if 'pId' not in Phases[phase]:
3092	self.ErrorDialog('View parameter error','You must run least squares at least once')
3093	raise Exception,'No pId for phase '+str(phase)
3094	rigidbodyDict = self.PatternTree.GetItemPyData(
3095	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
3096	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
3097	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
3098	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
3099	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
3100	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
3101	varyList = rbVary+phaseVary+hapVary+histVary
3102	parmDict.update(rbDict)
3103	parmDict.update(phaseDict)
3104	parmDict.update(hapDict)
3105	parmDict.update(histDict)
3106	for parm in parmDict:
3107	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
3108	'Omega','Chi','Phi','nDebye','nPeaks']:
3109	parmDict[parm] = [parmDict[parm],'-']
3110	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
3111	parmDict[parm] = [parmDict[parm],'-']
3112	elif parm in varyList:
3113	parmDict[parm] = [parmDict[parm],'T']
3114	else:
3115	parmDict[parm] = [parmDict[parm],'F']
3116	# for i in parmDict: print i,'\t',parmDict[i]
3117	# fl = open('parmDict.dat','wb')
3118	# import cPickle
3119	# cPickle.dump(parmDict,fl,1)
3120	# fl.close()
3121	return parmDict,varyList
3122
3123	def ShowLSParms(self,event):
3124	'''Displays a window showing all parameters in the refinement.
3125	Called from the Calculate/View LS Parms menu.
3126	'''
3127	parmDict,varyList = self.MakeLSParmDict()
3128	parmValDict = {}
3129	for i in parmDict:
3130	parmValDict[i] = parmDict[i][0]
3131
3132	reqVaryList = tuple(varyList) # save requested variables
3133	try:
3134	# process constraints
3135	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints')
3136	Constraints = self.PatternTree.GetItemPyData(sub)
3137	constList = []
3138	for item in Constraints:
3139	if item.startswith('_'): continue
3140	constList += Constraints[item]
3141	G2mv.InitVars()
3142	constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
3143	groups,parmlist = G2mv.GroupConstraints(constrDict)
3144	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmValDict)
3145	G2mv.Map2Dict(parmValDict,varyList)
3146	except:
3147	pass
3148	dlg = G2gd.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList)
3149	dlg.ShowModal()
3150	dlg.Destroy()
3151
3152	def OnRefine(self,event):
3153	'''Perform a refinement.
3154	Called from the Calculate/Refine menu.
3155	'''
3156	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3157	if Id:
3158	dlg = wx.MessageDialog(
3159	self,
3160	'Your last refinement was sequential. Continue with "Refine", removing previous sequential results?',
3161	'Remove sequential results?',wx.OK\|wx.CANCEL)
3162	if dlg.ShowModal() == wx.ID_OK:
3163	self.PatternTree.Delete(Id)
3164	dlg.Destroy()
3165	else:
3166	dlg.Destroy()
3167	return
3168
3169	self.OnFileSave(event)
3170	# check that constraints are OK here
3171	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3172	if errmsg:
3173	print('Error in constraints:\n'+errmsg+
3174	'\nRefinement not possible')
3175	self.ErrorDialog('Constraint Error',
3176	'Error in constraints:\n'+errmsg+
3177	'\nRefinement not possible')
3178	return
3179	if warnmsg:
3180	print('Conflict between refinment flag settings and constraints:\n'+
3181	warnmsg+'\nRefinement not possible')
3182	self.ErrorDialog('Refinement Flag Error',
3183	'Conflict between refinment flag settings and constraints:\n'+
3184	warnmsg+
3185	'\nRefinement not possible')
3186	return
3187	#works - but it'd be better if it could restore plots
3188	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
3189	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3190	screenSize = wx.ClientDisplayRect()
3191	Size = dlg.GetSize()
3192	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3193	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3194	dlg.SetSize(Size)
3195	Rw = 100.00
3196	try:
3197	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
3198	finally:
3199	dlg.Destroy()
3200	oldId = self.PatternTree.GetSelection() #retain current selection
3201	oldName = self.PatternTree.GetItemText(oldId)
3202	parentId = self.PatternTree.GetItemParent(oldId)
3203	parentName = ''
3204	if parentId:
3205	parentName = self.PatternTree.GetItemText(parentId) #find the current data tree name
3206	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
3207	try:
3208	if dlg.ShowModal() == wx.ID_OK:
3209	Id = 0
3210	self.PatternTree.DeleteChildren(self.root)
3211	if self.HKL: self.HKL = []
3212	if self.G2plotNB.plotList:
3213	self.G2plotNB.clear()
3214	G2IO.ProjFileOpen(self)
3215	item, cookie = self.PatternTree.GetFirstChild(self.root)
3216	while item and not Id:
3217	name = self.PatternTree.GetItemText(item)
3218	if name[:4] in ['PWDR','HKLF']:
3219	Id = item
3220	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3221	if Id:
3222	self.PatternTree.SelectItem(Id)
3223	if parentName:
3224	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
3225	if parentId:
3226	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
3227	else:
3228	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
3229	self.PatternTree.SelectItem(itemId)
3230	finally:
3231	dlg.Destroy()
3232
3233	def OnSeqRefine(self,event):
3234	'''Perform a sequential refinement.
3235	Called from the Calculate/Sequential refine menu.
3236	'''
3237	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3238	if not Id:
3239	Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
3240	self.PatternTree.SetItemPyData(Id,{})
3241	self.OnFileSave(event)
3242	# check that constraints are OK here
3243	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3244	if errmsg:
3245	print('Error in constraints:\n'+errmsg+
3246	'\nRefinement not possible')
3247	self.ErrorDialog('Constraint Error',
3248	'Error in constraints:\n'+errmsg+
3249	'\nRefinement not possible')
3250	return
3251	if warnmsg:
3252	print('Conflict between refinment flag settings and constraints:\n'+
3253	warnmsg+'\nRefinement not possible')
3254	self.ErrorDialog('Refinement Flag Error',
3255	'Conflict between refinment flag settings and constraints:\n'+
3256	warnmsg+'\nRefinement not possible')
3257	return
3258	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
3259	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3260	screenSize = wx.ClientDisplayRect()
3261	Size = dlg.GetSize()
3262	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3263	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3264	dlg.SetSize(Size)
3265	try:
3266	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
3267	finally:
3268	dlg.Destroy()
3269	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
3270	try:
3271	if dlg.ShowModal() == wx.ID_OK:
3272	Id = 0
3273	self.PatternTree.DeleteChildren(self.root)
3274	if self.HKL: self.HKL = []
3275	if self.G2plotNB.plotList:
3276	self.G2plotNB.clear()
3277	G2IO.ProjFileOpen(self)
3278	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3279	self.PatternTree.SelectItem(Id)
3280
3281	finally:
3282	dlg.Destroy()
3283
3284	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
3285	'Display an error message'
3286	result = None
3287	if parent is None:
3288	dlg = wx.MessageDialog(self, message, title, wtype)
3289	else:
3290	dlg = wx.MessageDialog(parent, message, title, wtype)
3291	dlg.CenterOnParent() # not working on Mac
3292	try:
3293	result = dlg.ShowModal()
3294	finally:
3295	dlg.Destroy()
3296	return result
3297
3298	class GSASIImain(wx.App):
3299	'''Defines a wxApp for GSAS-II
3300
3301	Creates a wx frame (self.main) which contains the display of the
3302	data tree.
3303	'''
3304	def OnInit(self):
3305	'''Called automatically when the app is created.'''
3306	if '2.7' not in sys.version[:5]:
3307	dlg = wx.MessageDialog(None,
3308	'GSAS-II requires Python 2.7.x\n Yours is '+sys.version[:5],
3309	'Python version error', wx.OK)
3310	try:
3311	result = dlg.ShowModal()
3312	finally:
3313	dlg.Destroy()
3314	sys.exit()
3315	self.main = GSASII(None)
3316	self.main.Show()
3317	self.SetTopWindow(self.main)
3318	# DEBUG: jump to sequential results
3319	#Id = G2gd.GetPatternTreeItemId(self.main,self.main.root,'Sequential results')
3320	#self.main.PatternTree.SelectItem(Id)
3321	# end DEBUG
3322	return True
3323	def MacOpenFile(self, filename):
3324	'''Called on Mac every time a file is dropped on the app when it is running,
3325	treat this like a File/Open project menu action.
3326	Should be ignored on other platforms
3327	'''
3328	# PATCH: Canopy 1.4 script main seems dropped on app; ignore .py files
3329	if os.path.splitext(filename)[1] == '.py': return
3330	# end PATCH
3331	self.main.OnFileOpen(None,filename)
3332
3333	def main():
3334	'''Start up the GSAS-II application'''
3335	#application = GSASIImain() # don't redirect output, someday we
3336	# may want to do this if we can
3337	application = GSASIImain(0)
3338	if wxInspector:
3339	import wx.lib.inspection as wxeye
3340	wxeye.InspectionTool().Show()
3341
3342	#application.main.OnRefine(None)
3343	application.MainLoop()
3344
3345	if __name__ == '__main__':
3346	main() # start the GUI

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