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source: trunk/GSASII.py @ 1303

Last change on this file since 1303 was 1303, checked in by vondreele, 9 years ago
selection of Tutorials from the Help menu forces a SetDirectory? in FileDialog? to be GSASII/Exercises
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 155.3 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2014-04-25 20:06:22 +0000 (Fri, 25 Apr 2014) $
6	# $Author: vondreele $
7	# $Revision: 1303 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1303 2014-04-25 20:06:22Z vondreele $
10	########### SVN repository information ###################
11	'''
12	GSAS-II Main Module
13	=====================
14
15	Main routines for the GSAS-II program
16	'''
17
18	import os
19	import sys
20	import math
21	import copy
22	import random as ran
23	import time
24	import copy
25	import glob
26	import imp
27	import inspect
28	import numpy as np
29	import scipy as sp
30	import wx
31	import matplotlib as mpl
32	try:
33	import OpenGL as ogl
34	except ImportError:
35	print('*******************************************************')
36	print('PyOpenGL is missing from your python installation')
37	print(' - we will try to install it')
38	print('*******************************************************')
39	def install_with_easyinstall(package):
40	try:
41	print "trying a system-wide PyOpenGl install"
42	easy_install.main(['-f',os.path.split(__file__)[0],package])
43	return
44	except:
45	pass
46	try:
47	print "trying a user level PyOpenGl install"
48	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
49	return
50	except:
51	print "Install of '+package+' failed. Please report this information:"
52	import traceback
53	print traceback.format_exc()
54	sys.exit()
55	from setuptools.command import easy_install
56	install_with_easyinstall('PyOpenGl')
57	print('*******************************************************')
58	print('OpenGL has been installed. Please restart GSAS-II')
59	print('*******************************************************')
60	sys.exit()
61
62	# load the GSAS routines
63	import GSASIIpath
64	GSASIIpath.SetVersionNumber("$Revision: 1303 $")
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	try:
354	if dlg.ShowModal() == wx.ID_OK:
355	if multiple:
356	filelist = dlg.GetPaths()
357	if len(filelist) == 0: return []
358	else:
359	filename = dlg.GetPath()
360	filelist = [filename,]
361	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
362	else: # cancel was pressed
363	return []
364	finally:
365	dlg.Destroy()
366	rd_list = []
367	filelist1 = []
368	for filename in filelist:
369	# is this a zip file?
370	if os.path.splitext(filename)[1].lower() == '.zip':
371	extractedfiles = G2IO.ExtractFileFromZip(
372	filename,parent=self,
373	multipleselect=True)
374	if extractedfiles is None: continue # error or Cancel
375	if extractedfiles != filename:
376	self.zipfile = filename # save zip name
377	filelist1 += extractedfiles
378	continue
379	filelist1.append(filename)
380	filelist = filelist1
381	for filename in filelist:
382	# is this a zip file?
383	if os.path.splitext(filename)[1].lower() == '.zip':
384	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
385	if extractedfile is None: continue # error or Cancel
386	if extractedfile != filename:
387	filename,self.zipfile = extractedfile,filename # now use the file that was created
388	# set what formats are compatible with this file
389	primaryReaders = []
390	secondaryReaders = []
391	for rd in readerlist:
392	flag = rd.ExtensionValidator(filename)
393	if flag is None:
394	secondaryReaders.append(rd)
395	elif flag:
396	primaryReaders.append(rd)
397	if len(secondaryReaders) + len(primaryReaders) == 0:
398	self.ErrorDialog('No Format','No matching format for file '+filename)
399	return []
400
401	fp = None
402	msg = ''
403	try:
404	fp = open(filename,'Ur')
405	if len(filelist) == 1:
406	# confirm we have the right file
407	rdmsg = 'File '+str(filename)+' begins:\n\n'
408	for i in range(3):
409	rdmsg += fp.readline()
410	rdmsg += '\n\nDo you want to read this file?'
411	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
412	rdmsg = 'File '+str(
413	filename)+' is a binary file. Do you want to read this file?'
414	result = wx.ID_NO
415	# it would be better to use something that
416	# would resize better, but this will do for now
417	dlg = wx.MessageDialog(
418	self, rdmsg,
419	'Is this the file you want?',
420	wx.YES_NO \| wx.ICON_QUESTION,
421	)
422	dlg.SetSize((700,300)) # does not resize on Mac
423	try:
424	result = dlg.ShowModal()
425	finally:
426	dlg.Destroy()
427	if result == wx.ID_NO: return []
428
429	self.lastimport = filename # this is probably not what I want to do -- it saves only the
430	# last name in a series. See rd.readfilename for a better name.
431
432	# try the file first with Readers that specify the
433	# file's extension and later with ones that merely allow it
434	errorReport = ''
435	for rd in primaryReaders+secondaryReaders:
436	rd.ReInitialize() # purge anything from a previous read
437	fp.seek(0) # rewind
438	rd.errors = "" # clear out any old errors
439	if not rd.ContentsValidator(fp): # rejected on cursory check
440	errorReport += "\n "+rd.formatName + ' validator error'
441	if rd.errors:
442	errorReport += ': '+rd.errors
443	continue
444	repeat = True
445	rdbuffer = {} # create temporary storage for file reader
446	block = 0
447	while repeat: # loop if the reader asks for another pass on the file
448	block += 1
449	repeat = False
450	fp.seek(0) # rewind
451	rd.objname = os.path.basename(filename)
452	flag = False
453	try:
454	flag = rd.Reader(filename,fp,self,
455	buffer=rdbuffer,
456	blocknum=block,
457	usedRanIdList=usedRanIdList,
458	)
459	except rd.ImportException as detail:
460	rd.errors += "\n Read exception: "+str(detail)
461	except Exception as detail:
462	rd.errors += "\n Unhandled read exception: "+str(detail)
463	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
464	if flag: # this read succeeded
465	rd.readfilename = filename
466	rd_list.append(copy.deepcopy(rd)) # save the result before it is written over
467	if rd.repeat:
468	repeat = True
469	continue
470	errorReport += '\n'+rd.formatName + ' read error'
471	if rd.errors:
472	errorReport += ': '+rd.errors
473	if rd_list: # read succeeded, was there a warning or any errors?
474	if rd.warnings:
475	self.ErrorDialog('Read Warning','The '+ rd.formatName+
476	' reader reported a warning message:\n\n'+
477	rd.warnings)
478	break # success in reading, try no further
479	else:
480	if singlereader:
481	self.ErrorDialog('Read Error','The '+ rd.formatName+
482	' reader was not able to read file '+filename+msg+
483	'\n\nError message(s):\n'+errorReport
484	)
485	else:
486	self.ErrorDialog('Read Error','No reader was able to read file '+filename+msg+
487	'\n\nError messages:\n'+errorReport
488	)
489	except:
490	import traceback
491	print traceback.format_exc()
492	self.ErrorDialog('Open Error','Unexpected error trying to open or read file '+filename)
493	if fp: fp.close()
494	return rd_list
495
496	def _Add_ImportMenu_Phase(self,parent):
497	'''configure the Import Phase menus accord to the readers found in _init_Imports
498	'''
499	submenu = wx.Menu()
500	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
501	submenu, help='Import phase data')
502	for reader in self.ImportPhaseReaderlist:
503	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
504	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
505	self.ImportMenuId[item.GetId()] = reader
506	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
507	item = submenu.Append(wx.ID_ANY,
508	help='Import phase data, use file to try to determine format',
509	kind=wx.ITEM_NORMAL,
510	text='guess format from file')
511	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
512
513	def OnImportPhase(self,event):
514	'''Called in response to an Import/Phase/... menu item
515	to read phase information.
516	dict self.ImportMenuId is used to look up the specific
517	reader item associated with the menu item, which will be
518	None for the last menu item, which is the "guess" option
519	where all appropriate formats will be tried.
520	'''
521	# look up which format was requested
522	reqrdr = self.ImportMenuId.get(event.GetId())
523
524	# make a list of phase names, ranId's and the histograms used in those phases
525	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
526	phaseNameList = usedHistograms.keys() # phase names in use
527	usedHKLFhists = [] # used single-crystal histograms
528	for p in usedHistograms:
529	for h in usedHistograms[p]:
530	if h.startswith('HKLF ') and h not in usedHKLFhists:
531	usedHKLFhists.append(h)
532	rdlist = self.OnImportGeneric(reqrdr,
533	self.ImportPhaseReaderlist,
534	'phase',usedRanIdList=phaseRIdList)
535	if len(rdlist) == 0: return
536	# for now rdlist is only expected to have one element
537	# but below will allow multiple phases to be imported
538	# if ever the import routines ever implement multiple phase reads.
539	self.CheckNotebook()
540	newPhaseList = []
541	for rd in rdlist:
542	dlg = wx.TextEntryDialog( # allow editing of phase name
543	self, 'Enter the name for the new phase',
544	'Edit phase name', rd.Phase['General']['Name'],
545	style=wx.OK)
546	dlg.CenterOnParent()
547	if dlg.ShowModal() == wx.ID_OK:
548	rd.Phase['General']['Name'] = dlg.GetValue()
549	dlg.Destroy()
550	# make new phase names unique
551	rd.Phase['General']['Name'] = G2obj.MakeUniqueLabel(rd.Phase['General']['Name'],phaseNameList)
552	PhaseName = rd.Phase['General']['Name']
553	newPhaseList.append(PhaseName)
554	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
555	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
556	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
557	else:
558	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
559	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
560	self.PatternTree.SetItemPyData(psub,rd.Phase)
561	self.PatternTree.Expand(self.root) # make sure phases are seen
562	self.PatternTree.Expand(sub)
563	self.PatternTree.Expand(psub)
564	self.PatternTree.SelectItem(psub) # show the page to complete the initialization (yuk!)
565	wx.Yield() # make sure call of GSASII.OnPatternTreeSelChanged happens before we go on
566
567	if rd.Constraints:
568	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints') # was created in CheckNotebook if needed
569	Constraints = self.PatternTree.GetItemPyData(sub)
570	# TODO: make sure that NEWVAR names are unique here?
571	for i in rd.Constraints:
572	if type(i) is dict:
573	#for j in i: print j,' --> ',i[j]
574	if '_Explain' not in Constraints: Constraints['_Explain'] = {}
575	Constraints['_Explain'].update(i)
576	continue
577	Constraints['Phase'].append(i)
578	if not newPhaseList: return # somehow, no new phases
579	# get a list of existing histograms
580	PWDRlist = []
581	HKLFlist = []
582	if self.PatternTree.GetCount():
583	item, cookie = self.PatternTree.GetFirstChild(self.root)
584	while item:
585	name = self.PatternTree.GetItemText(item)
586	if name.startswith('PWDR ') and name not in PWDRlist:
587	PWDRlist.append(name)
588	if name.startswith('HKLF ') and name not in HKLFlist:
589	HKLFlist.append(name)
590	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
591	TextList = PWDRlist + HKLFlist
592	if not len(TextList): return # no data loaded yet
593	header = 'Select histogram(s) to add to new phase(s):'
594	for phaseName in newPhaseList:
595	header += '\n '+str(phaseName)
596
597	notOK = True
598	while notOK:
599	result = G2gd.ItemSelector(TextList,self,header,header='Add histogram(s)',multiple=True)
600	if not result: return
601	# check that selected single crystal histograms are not already in use!
602	used = [TextList[i] for i in result if TextList[i] in usedHKLFhists]
603	#for i in result:
604	# if TextList[i] in usedHKLFhists: used.append(TextList[i])
605	if used:
606	msg = 'The following single crystal histogram(s) are already in use'
607	for i in used:
608	msg += '\n '+str(i)
609	msg += '\nAre you sure you want to add them to this phase? '
610	msg += 'Associating a single crystal dataset to >1 histogram is usually an error, '
611	msg += 'so No is suggested here.'
612	if self.ErrorDialog('Likely error',msg,self,wtype=wx.YES_NO) == wx.ID_YES: notOK = False
613	else:
614	notOK = False
615	# connect new phases to histograms
616	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
617	if not sub:
618	raise Exception('ERROR -- why are there no phases here?')
619	wx.BeginBusyCursor()
620	item, cookie = self.PatternTree.GetFirstChild(sub)
621	while item: # loop over (new) phases
622	phaseName = self.PatternTree.GetItemText(item)
623	data = self.PatternTree.GetItemPyData(item)
624	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
625	if phaseName not in newPhaseList: continue
626	generalData = data['General']
627	SGData = generalData['SGData']
628	UseList = data['Histograms']
629	NShkl = len(G2spc.MustrainNames(SGData))
630	NDij = len(G2spc.HStrainNames(SGData))
631	for i in result:
632	histoName = TextList[i]
633	if histoName in HKLFlist:
634	UseList[histoName] = {
635	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
636	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
637	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
638	'Eg':[1.e-10,False],
639	'Es':[1.e-10,False],
640	'Ep':[1.e-10,False]},]
641	}
642	#redo UpdateHKLFdata(histoName) here:
643	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
644	refDict,reflData = self.PatternTree.GetItemPyData(Id)
645	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
646	for iref,ref in enumerate(reflData['RefList']):
647	H = list(ref[:3])
648	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
649	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
650	elif histoName in PWDRlist:
651	UseList[histoName] = {
652	'Histogram':histoName,'Show':False,
653	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
654	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
655	[1.,1.,1.,0.,0.,0.],6*[False,]],
656	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
657	NShkl[0.01,],NShkl[False,]],
658	'HStrain':[NDij[0.0,],NDij[False,]],
659	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
660	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
661	refList = self.PatternTree.GetItemPyData(
662	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
663	refList[generalData['Name']] = []
664	else:
665	raise Exception('Unexpected histogram '+str(histoName))
666	wx.EndBusyCursor()
667	return # success
668
669	def _Add_ImportMenu_Sfact(self,parent):
670	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
671	'''
672	submenu = wx.Menu()
673	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
674	submenu, help='Import Structure Factor data')
675	for reader in self.ImportSfactReaderlist:
676	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
677	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
678	self.ImportMenuId[item.GetId()] = reader
679	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
680	item = submenu.Append(wx.ID_ANY,
681	help='Import Structure Factor, use file to try to determine format',
682	kind=wx.ITEM_NORMAL,
683	text='guess format from file')
684	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
685
686	def OnImportSfact(self,event):
687	'''Called in response to an Import/Structure Factor/... menu item
688	to read single crystal datasets.
689	dict self.ImportMenuId is used to look up the specific
690	reader item associated with the menu item, which will be
691	None for the last menu item, which is the "guess" option
692	where all appropriate formats will be tried.
693	'''
694	# get a list of existing histograms
695	HKLFlist = []
696	if self.PatternTree.GetCount():
697	item, cookie = self.PatternTree.GetFirstChild(self.root)
698	while item:
699	name = self.PatternTree.GetItemText(item)
700	if name.startswith('HKLF ') and name not in HKLFlist:
701	HKLFlist.append(name)
702	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
703	# look up which format was requested
704	reqrdr = self.ImportMenuId.get(event.GetId())
705	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
706	'Structure Factor')
707	if len(rdlist) == 0: return
708	self.CheckNotebook()
709	newHistList = []
710	for rd in rdlist:
711	HistName = rd.objname
712	if len(rdlist) <= 2:
713	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
714	self, 'Enter the name for the new Structure Factor',
715	'Edit Structure Factor name', HistName,
716	style=wx.OK)
717	dlg.CenterOnParent()
718	if dlg.ShowModal() == wx.ID_OK:
719	HistName = dlg.GetValue()
720	dlg.Destroy()
721	HistName = 'HKLF '+HistName
722	# make new histogram names unique
723	HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist)
724	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
725	if not rd.RefDict.get('FF'):
726	rd.RefDict['FF'] = [{} for i in range(len(rd.RefDict['RefList']))]
727	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
728	valuesdict = {
729	'wtFactor':1.0,
730	'Dummy':False,
731	'ranId':ran.randint(0,sys.maxint),
732	}
733	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict])
734	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
735	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
736	self.PatternTree.SetItemPyData(
737	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
738	rd.Controls)
739	self.PatternTree.SetItemPyData(
740	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
741	self.PatternTree.SelectItem(Id)
742	self.PatternTree.Expand(Id)
743	self.Sngl = True
744	newHistList.append(HistName)
745
746	if not newHistList: return # somehow, no new histograms
747	# make a list of phase names
748	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
749	phaseNameList = usedHistograms.keys() # phase names in use
750	if not phaseNameList: return # no phases yet, nothing to do
751	header = 'Select phase(s) to add the new\nsingle crystal dataset(s) to:'
752	for Name in newHistList:
753	header += '\n '+str(Name)
754	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
755	if not result: return
756	# connect new phases to histograms
757	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
758	if not sub:
759	raise Exception('ERROR -- why are there no phases here?')
760	wx.BeginBusyCursor()
761	item, cookie = self.PatternTree.GetFirstChild(sub)
762	iph = -1
763	while item: # loop over (new) phases
764	iph += 1
765	phaseName = self.PatternTree.GetItemText(item)
766	data = self.PatternTree.GetItemPyData(item)
767	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
768	if iph not in result: continue
769	generalData = data['General']
770	SGData = generalData['SGData']
771	UseList = data['Histograms']
772	NShkl = len(G2spc.MustrainNames(SGData))
773	NDij = len(G2spc.HStrainNames(SGData))
774	for histoName in newHistList:
775	UseList[histoName] = {
776	'Histogram':histoName,'Show':False,'Scale':[1.0,True],
777	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
778	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
779	'Eg':[1.e-10,False],
780	'Es':[1.e-10,False],
781	'Ep':[1.e-10,False]},]
782	}
783	#redo UpdateHKLFdata(histoName) here:
784	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
785	refDict,reflData = self.PatternTree.GetItemPyData(Id)
786	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
787	for iref,ref in enumerate(reflData['RefList']):
788	H = list(ref[:3])
789	ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
790	iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
791	wx.EndBusyCursor()
792
793	return # success
794
795	def _Add_ImportMenu_powder(self,parent):
796	'''configure the Powder Data menus accord to the readers found in _init_Imports
797	'''
798	submenu = wx.Menu()
799	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
800	submenu, help='Import Powder data')
801	for reader in self.ImportPowderReaderlist:
802	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
803	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
804	self.ImportMenuId[item.GetId()] = reader
805	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
806	item = submenu.Append(wx.ID_ANY,
807	help='Import powder data, use file to try to determine format',
808	kind=wx.ITEM_NORMAL,text='guess format from file')
809	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
810	submenu.AppendSeparator()
811	item = submenu.Append(wx.ID_ANY,
812	help='Create a powder data set entry that will be simulated',
813	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
814	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
815
816	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
817	'''Read a GSAS-II (new) instrument parameter file
818
819	:param str instfile: name of instrument parameter file
820
821	'''
822	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
823	return None
824	if not os.path.exists(instfile): # no such file
825	return None
826	File = open(instfile,'r')
827	S = File.readline()
828	if not S.startswith('#GSAS-II'): # not a valid file
829	File.close()
830	return None
831	newItems = []
832	newVals = []
833	while S:
834	if S[0] == '#':
835	S = File.readline()
836	continue
837	[item,val] = S[:-1].split(':')
838	newItems.append(item)
839	try:
840	newVals.append(float(val))
841	except ValueError:
842	newVals.append(val)
843	S = File.readline()
844	File.close()
845	# add a second MT dict here. TOF parms? (BHT)
846	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
847
848	def ReadPowderIparm(self,instfile,bank,databanks,rd):
849	'''Read a GSAS (old) instrument parameter file
850
851	:param str instfile: name of instrument parameter file
852
853	:param int bank: the bank number read in the raw data file
854
855	:param int databanks: the number of banks in the raw data file.
856	If the number of banks in the data and instrument parameter files
857	agree, then the sets of banks are assumed to match up and bank
858	is used to select the instrument parameter file. If not, the user
859	is asked to make a selection.
860
861	:param obj rd: the raw data (histogram) data object. This
862	sets rd.instbank.
863
864	'''
865	if not os.path.exists(instfile): # no such file
866	return {}
867	fp = 0
868	try:
869	fp = open(instfile,'Ur')
870	Iparm = {}
871	for S in fp:
872	Iparm[S[:12]] = S[12:-1]
873	except IOError:
874	print('Error reading file:'+str(instfile))
875	if fp:
876	fp.close()
877
878	ibanks = int(Iparm.get('INS BANK ','1').strip())
879	hType = Iparm['INS HTYPE '].strip()
880	if ibanks == 1: # there is only one bank here, return it
881	rd.instbank = 1
882	return Iparm
883	if 'PNT' in hType:
884	rd.instbank = bank
885	elif ibanks != databanks:
886	# number of banks in data and prm file not not agree, need a
887	# choice from a human here
888	choices = []
889	for i in range(1,1+ibanks):
890	choices.append('Bank '+str(i))
891	bank = rd.BlockSelector(
892	choices, self,
893	title='Select an instrument parameter bank for '+
894	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
895	'\nOr use Cancel to select from the default parameter sets',
896	header='Block Selector')
897	if bank is None: return {}
898	# pull out requested bank # bank from the data, and change the bank to 1
899	IparmS = {}
900	for key in Iparm:
901	if key[4:6] == " ":
902	IparmS[key] = Iparm[key]
903	elif int(key[4:6].strip()) == bank:
904	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
905	rd.instbank = bank
906	return IparmS
907
908	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
909	'''Open and read an instrument parameter file for a data file
910	Returns the list of parameters used in the data tree
911
912	:param obj rd: the raw data (histogram) data object.
913
914	:param str prevIparm: not used
915
916	:param str lastIparmfile: Name of last instrument parameter
917	file that was read, or a empty string.
918
919	:param str lastdatafile: Name of last data file that was read.
920
921	:returns: a list of two dicts, the first containing instrument parameters
922	and the second used for future TOF datasets (timemaps?)
923
924	'''
925	def SetPowderInstParms(Iparm, rd):
926	'''extracts values from instrument parameters in rd.instdict
927	or in array Iparm.
928	Create and return the contents of the instrument parameter tree entry.
929	'''
930	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
931	# override inst values with values read from data file
932	if rd.instdict.get('type'):
933	DataType = rd.instdict.get('type')
934	data = [DataType,]
935	instname = Iparm.get('INS 1INAME ')
936	if instname:
937	rd.Sample['InstrName'] = instname.strip()
938	if 'C' in DataType:
939	wave1 = None
940	wave2 = 0.0
941	if rd.instdict.get('wave'):
942	wl = rd.instdict.get('wave')
943	wave1 = wl[0]
944	if len(wl) > 1: wave2 = wl[1]
945	s = Iparm['INS 1 ICONS']
946	if not wave1:
947	wave1 = G2IO.sfloat(s[:10])
948	wave2 = G2IO.sfloat(s[10:20])
949	v = (wave1,wave2,
950	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
951	if not v[1]:
952	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
953	v = (v[0],v[2],v[4])
954	codes = [0,0,0,0]
955	else:
956	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
957	codes = [0,0,0,0,0,0]
958	data.extend(v)
959	v1 = Iparm['INS 1PRCF1 '].split()
960	v = Iparm['INS 1PRCF11'].split()
961	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
962	azm = float(Iparm.get('INS 1DETAZM','0.0'))
963	v = Iparm['INS 1PRCF12'].split()
964	if v1[0] == 3:
965	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
966	else:
967	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
968	codes.extend([0,0,0,0,0,0,0])
969	return [G2IO.makeInstDict(names,data,codes),{}]
970	elif 'T' in DataType:
971	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1',
972	'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
973	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
974	azm = 0.
975	if 'INS 1DETAZM' in Iparm:
976	azm = float(Iparm['INS 1DETAZM'])
977	s = Iparm['INS 1BNKPAR'].split()
978	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
979	s = Iparm['INS 1 ICONS'].split()
980	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
981	s = Iparm['INS 1PRCF1 '].split()
982	pfType = int(s[0])
983	s = Iparm['INS 1PRCF11'].split()
984	if abs(pfType) == 1:
985	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
986	s = Iparm['INS 1PRCF12'].split()
987	data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm])
988	elif abs(pfType) in [3,4,5]:
989	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
990	if abs(pfType) == 4:
991	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm])
992	else:
993	s = Iparm['INS 1PRCF12'].split()
994	data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm])
995	Inst1 = G2IO.makeInstDict(names,data,codes)
996	Inst2 = {}
997	if pfType < 0:
998	Ipab = 'INS 1PAB'+str(-pfType)
999	Npab = int(Iparm[Ipab+' '].strip())
1000	Inst2['Pdabc'] = []
1001	for i in range(Npab):
1002	k = Ipab+str(i+1).rjust(2)
1003	s = Iparm[k].split()
1004	Inst2['Pdabc'].append([float(t) for t in s])
1005	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
1006	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
1007	if 'INS 1I ITYP' in Iparm:
1008	s = Iparm['INS 1I ITYP'].split()
1009	Ityp = int(s[0])
1010	Tminmax = [float(s[1])1000.,float(s[2])1000.]
1011	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
1012	if Ityp in [1,2,4]:
1013	Inst2['Itype'] = Itypes[Ityp-1]
1014	Inst2['Tminmax'] = Tminmax
1015	Icoeff = []
1016	Iesd = []
1017	Icovar = []
1018	for i in range(3):
1019	s = Iparm['INS 1ICOFF'+str(i+1)].split()
1020	Icoeff += [float(S) for S in s]
1021	s = Iparm['INS 1IECOF'+str(i+1)].split()
1022	Iesd += [float(S) for S in s]
1023	for i in range(8):
1024	s = Iparm['INS 1IECOR'+str(i+1)].split()
1025	Icovar += [float(S) for S in s]
1026	Inst2['Icoeff'] = Icoeff
1027	Inst2['Iesd'] = Iesd
1028	Inst2['Icovar'] = Icovar
1029	return [Inst1,Inst2]
1030
1031	# stuff we might need from the reader
1032	filename = rd.powderentry[0]
1033	bank = rd.powderentry[2]
1034	numbanks = rd.numbanks
1035	# is there an instrument parameter file defined for the current data set?
1036	# or if this is a read on a set of set of files, use the last one again
1037	#if rd.instparm or (lastdatafile == filename and lastIparmfile):
1038	if rd.instparm or lastIparmfile:
1039	if rd.instparm:
1040	instfile = os.path.join(os.path.split(filename)[0],
1041	rd.instparm)
1042	else:
1043	# for multiple reads of one data file, reuse the inst parm file
1044	instfile = lastIparmfile
1045	if os.path.exists(instfile):
1046	#print 'debug: try read',instfile
1047	instParmList = self.ReadPowderInstprm(instfile)
1048	if instParmList is not None:
1049	rd.instfile = instfile
1050	rd.instmsg = 'GSAS-II file '+instfile
1051	return instParmList
1052	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1053	if Iparm:
1054	#print 'debug: success'
1055	rd.instfile = instfile
1056	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1057	return SetPowderInstParms(Iparm,rd)
1058	else:
1059	self.ErrorDialog('Open Error','Error opening instrument parameter file '
1060	+str(instfile)+' requested by file '+ filename)
1061	# is there an instrument parameter file matching the current file
1062	# with extension .inst or .prm? If so read it
1063	basename = os.path.splitext(filename)[0]
1064	for ext in '.instprm','.prm','.inst','.ins':
1065	instfile = basename + ext
1066	instParmList = self.ReadPowderInstprm(instfile)
1067	if instParmList is not None:
1068	rd.instfile = instfile
1069	rd.instmsg = 'GSAS-II file '+instfile
1070	return instParmList
1071	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1072	if Iparm:
1073	#print 'debug: success'
1074	rd.instfile = instfile
1075	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1076	return SetPowderInstParms(Iparm,rd)
1077	else:
1078	#print 'debug: open/read failed',instfile
1079	pass # fail silently
1080
1081	# did we read the data file from a zip? If so, look there for a
1082	# instrument parameter file
1083	if self.zipfile:
1084	for ext in '.instprm','.prm','.inst','.ins':
1085	instfile = G2IO.ExtractFileFromZip(
1086	self.zipfile,
1087	selection=os.path.split(basename + ext)[1],
1088	parent=self)
1089	if instfile is not None and instfile != self.zipfile:
1090	print 'debug:',instfile,'created from ',self.zipfile
1091	instParmList = self.ReadPowderInstprm(instfile)
1092	if instParmList is not None:
1093	rd.instfile = instfile
1094	rd.instmsg = 'GSAS-II file '+instfile
1095	return instParmList
1096	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1097	if Iparm:
1098	rd.instfile = instfile
1099	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1100	return SetPowderInstParms(Iparm,rd)
1101	else:
1102	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
1103	pass # fail silently
1104
1105	while True: # loop until we get a file that works or we get a cancel
1106	instfile = ''
1107	dlg = wx.FileDialog(
1108	self,
1109	'Choose inst. param file for "'
1110	+rd.idstring
1111	+'" (or Cancel for default)',
1112	'.', '',
1113	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
1114	'GSAS-II iparm file (.instprm)\|.instprm\|'
1115	'All files (.)\|.',
1116	wx.OPEN\|wx.CHANGE_DIR)
1117	if os.path.exists(lastIparmfile):
1118	dlg.SetFilename(lastIparmfile)
1119	if dlg.ShowModal() == wx.ID_OK:
1120	instfile = dlg.GetPath()
1121	dlg.Destroy()
1122	if not instfile: break
1123	instParmList = self.ReadPowderInstprm(instfile)
1124	if instParmList is not None:
1125	rd.instfile = instfile
1126	rd.instmsg = 'GSAS-II file '+instfile
1127	return instParmList
1128	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1129	if Iparm:
1130	#print 'debug: success with',instfile
1131	rd.instfile = instfile
1132	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1133	return SetPowderInstParms(Iparm,rd)
1134	else:
1135	self.ErrorDialog('Read Error',
1136	'Error opening/reading file '+str(instfile))
1137
1138	# still no success: offer user choice of defaults
1139	while True: # loop until we get a choice
1140	choices = []
1141	head = 'Select from default instrument parameters for '+rd.idstring
1142
1143	for l in rd.defaultIparm_lbl:
1144	choices.append('Defaults for '+l)
1145	res = rd.BlockSelector(
1146	choices,
1147	ParentFrame=self,
1148	title=head,
1149	header='Select default inst parms',
1150	useCancel=False)
1151	if res is None: continue
1152	rd.instfile = ''
1153	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
1154	return SetPowderInstParms(rd.defaultIparms[res],rd)
1155
1156	def OnImportPowder(self,event):
1157	'''Called in response to an Import/Powder Data/... menu item
1158	to read a powder diffraction data set.
1159	dict self.ImportMenuId is used to look up the specific
1160	reader item associated with the menu item, which will be
1161	None for the last menu item, which is the "guess" option
1162	where all appropriate formats will be tried.
1163
1164	Also reads an instrument parameter file for each dataset.
1165	'''
1166	# get a list of existing histograms
1167	PWDRlist = []
1168	if self.PatternTree.GetCount():
1169	item, cookie = self.PatternTree.GetFirstChild(self.root)
1170	while item:
1171	name = self.PatternTree.GetItemText(item)
1172	if name.startswith('PWDR ') and name not in PWDRlist:
1173	PWDRlist.append(name)
1174	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1175	# look up which format was requested
1176	reqrdr = self.ImportMenuId.get(event.GetId())
1177	rdlist = self.OnImportGeneric(
1178	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
1179	if len(rdlist) == 0: return
1180	self.CheckNotebook()
1181	Iparm = None
1182	lastIparmfile = ''
1183	lastdatafile = ''
1184	newHistList = []
1185	self.EnablePlot = False
1186	for rd in rdlist:
1187	# get instrument parameters for each dataset
1188	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1189	if rd.repeat_instparm:
1190	lastIparmfile = rd.instfile
1191	lastdatafile = rd.powderentry[0]
1192	HistName = rd.idstring
1193	HistName = 'PWDR '+HistName
1194	# make new histogram names unique
1195	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)
1196	print 'Read powder data '+str(HistName)+ \
1197	' from file '+str(rd.readfilename) + \
1198	' with parameters from '+str(rd.instmsg)
1199	# data are read, now store them in the tree
1200	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1201	if 'T' in Iparm1['Type'][0]:
1202	if not rd.clockWd and rd.GSAS:
1203	rd.powderdata[0] *= 100. #put back the CW centideg correction
1204	cw = np.diff(rd.powderdata[0])
1205	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1206	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1207	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1208	if 'Itype' in Iparm2:
1209	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1210	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1211	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1212	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1213	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1214	var = 1./rd.powderdata[2][Ibeg:Ifin]
1215	var += WYIrd.powderdata[1]*2
1216	var /= YI**2
1217	rd.powderdata[2] = 1./var
1218	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1219	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1220	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1221	Tmin = min(rd.powderdata[0])
1222	Tmax = max(rd.powderdata[0])
1223	valuesdict = {
1224	'wtFactor':1.0,
1225	'Dummy':False,
1226	'ranId':ran.randint(0,sys.maxint),
1227	}
1228	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1229	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1230	self.PatternTree.SetItemPyData(
1231	self.PatternTree.AppendItem(Id,text='Comments'),
1232	rd.comments)
1233	self.PatternTree.SetItemPyData(
1234	self.PatternTree.AppendItem(Id,text='Limits'),
1235	[(Tmin,Tmax),[Tmin,Tmax]])
1236	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1237	self.PatternTree.SetItemPyData(
1238	self.PatternTree.AppendItem(Id,text='Background'),
1239	[['chebyschev',True,3,1.0,0.0,0.0],
1240	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1241	self.PatternTree.SetItemPyData(
1242	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1243	[Iparm1,Iparm2])
1244	self.PatternTree.SetItemPyData(
1245	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1246	rd.Sample)
1247	self.PatternTree.SetItemPyData(
1248	self.PatternTree.AppendItem(Id,text='Peak List')
1249	,[])
1250	self.PatternTree.SetItemPyData(
1251	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1252	[])
1253	self.PatternTree.SetItemPyData(
1254	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1255	[])
1256	self.PatternTree.SetItemPyData(
1257	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1258	{})
1259	newHistList.append(HistName)
1260	else:
1261	self.EnablePlot = True
1262	self.PatternTree.Expand(Id)
1263	self.PatternTree.SelectItem(Id)
1264
1265	if not newHistList: return # somehow, no new histograms
1266	# make a list of phase names
1267	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1268	phaseNameList = usedHistograms.keys() # phase names in use
1269	if not phaseNameList: return # no phases yet, nothing to do
1270	header = 'Select phase(s) to add the new\npowder dataset(s) to:'
1271	for Name in newHistList:
1272	header += '\n '+str(Name)
1273
1274	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1275	if not result: return
1276	# connect new phases to histograms
1277	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1278	if not sub:
1279	raise Exception('ERROR -- why are there no phases here?')
1280	item, cookie = self.PatternTree.GetFirstChild(sub)
1281	iph = -1
1282	while item: # loop over (new) phases
1283	iph += 1
1284	phaseName = self.PatternTree.GetItemText(item)
1285	data = self.PatternTree.GetItemPyData(item)
1286	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1287	if iph not in result: continue
1288	generalData = data['General']
1289	SGData = generalData['SGData']
1290	UseList = data['Histograms']
1291	NShkl = len(G2spc.MustrainNames(SGData))
1292	NDij = len(G2spc.HStrainNames(SGData))
1293	for histoName in newHistList:
1294	UseList[histoName] = {
1295	'Histogram':histoName,'Show':False,
1296	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1297	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1298	[1.,1.,1.,0.,0.,0.],6*[False,]],
1299	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1300	NShkl[0.01,],NShkl[False,]],
1301	'HStrain':[NDij[0.0,],NDij[False,]],
1302	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1303	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
1304	refList = self.PatternTree.GetItemPyData(
1305	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1306	refList[generalData['Name']] = []
1307	return # success
1308
1309	def OnDummyPowder(self,event):
1310	'''Called in response to Import/Powder Data/Simulate menu item
1311	to create a Dummy powder diffraction data set.
1312
1313	Reads an instrument parameter file and then gets input from the user
1314	'''
1315	# get a list of existing histograms
1316	PWDRlist = []
1317	if self.PatternTree.GetCount():
1318	item, cookie = self.PatternTree.GetFirstChild(self.root)
1319	while item:
1320	name = self.PatternTree.GetItemText(item)
1321	if name.startswith('PWDR ') and name not in PWDRlist:
1322	PWDRlist.append(name)
1323	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1324	# Initialize a base class reader
1325	rd = G2IO.ImportPowderData(
1326	extensionlist=tuple(),
1327	strictExtension=False,
1328	formatName = 'Simulate dataset',
1329	longFormatName = 'Compute a simulated pattern')
1330	rd.powderentry[0] = '' # no filename
1331	# #self.powderentry[1] = pos # bank offset (N/A here)
1332	rd.powderentry[2] = 1 # only one bank
1333	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1334	self.CheckNotebook()
1335	Iparm = None
1336	lastIparmfile = ''
1337	lastdatafile = ''
1338	self.zipfile = None
1339	# get instrument parameters for it
1340	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1341	if 'T' in Iparm1['Type'][0]:
1342	print('TOF simulation not supported yet')
1343	return False
1344	else:
1345	# need to get name, 2theta start, end, step
1346	rd.idstring = ' CW'
1347	if 'X' in Iparm1['Type'][0]:
1348	rd.idstring = 'CW x-ray simulation'
1349	else:
1350	rd.idstring = 'CW neutron simulation'
1351	# base initial range on wavelength
1352	wave = Iparm1.get('Lam')
1353	if wave:
1354	wave = wave[0]
1355	else:
1356	wave = Iparm1.get('Lam1')
1357	if wave:
1358	wave = wave[0]
1359	N = 0
1360	while (N < 3): # insist on a dataset with a few points
1361	names = ('dataset name', 'start angle', 'end angle', 'step size')
1362	if not wave or wave < 1.0:
1363	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1364	else:
1365	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1366	dlg = G2gd.ScrolledMultiEditor(
1367	self,[inp] * len(inp),range(len(inp)),names,
1368	header='Enter simulation name and range',
1369	minvals=(None,0.001,0.001,0.0001),
1370	maxvals=(None,180.,180.,.1),
1371	sizevals=((225,-1),)
1372	)
1373	dlg.CenterOnParent()
1374	if dlg.ShowModal() == wx.ID_OK:
1375	if inp[1] > inp[2]:
1376	end,start,step = inp[1:]
1377	else:
1378	start,end,step = inp[1:]
1379	step = abs(step)
1380	else:
1381	return False
1382	N = int((end-start)/step)+1
1383	x = np.linspace(start,end,N,True)
1384	N = len(x)
1385	rd.powderdata = [
1386	np.array(x), # x-axis values
1387	np.zeros_like(x), # powder pattern intensities
1388	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1389	np.zeros_like(x), # calc. intensities (zero)
1390	np.zeros_like(x), # calc. background (zero)
1391	np.zeros_like(x), # obs-calc profiles
1392	]
1393	Tmin = rd.powderdata[0][0]
1394	Tmax = rd.powderdata[0][-1]
1395	# data are read, now store them in the tree
1396	HistName = inp[0]
1397	HistName = 'PWDR '+HistName
1398	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique
1399	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1400	valuesdict = {
1401	'wtFactor':1.0,
1402	'Dummy':True,
1403	'ranId':ran.randint(0,sys.maxint),
1404	}
1405	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1406	self.PatternTree.SetItemPyData(
1407	self.PatternTree.AppendItem(Id,text='Comments'),
1408	rd.comments)
1409	self.PatternTree.SetItemPyData(
1410	self.PatternTree.AppendItem(Id,text='Limits'),
1411	[(Tmin,Tmax),[Tmin,Tmax]])
1412	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1413	self.PatternTree.SetItemPyData(
1414	self.PatternTree.AppendItem(Id,text='Background'),
1415	[['chebyschev',True,3,1.0,0.0,0.0],
1416	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1417	self.PatternTree.SetItemPyData(
1418	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1419	[Iparm1,Iparm2])
1420	self.PatternTree.SetItemPyData(
1421	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1422	rd.Sample)
1423	self.PatternTree.SetItemPyData(
1424	self.PatternTree.AppendItem(Id,text='Peak List')
1425	,[])
1426	self.PatternTree.SetItemPyData(
1427	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1428	[])
1429	self.PatternTree.SetItemPyData(
1430	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1431	[])
1432	self.PatternTree.SetItemPyData(
1433	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1434	{})
1435	self.PatternTree.Expand(Id)
1436	self.PatternTree.SelectItem(Id)
1437	print('Added simulation powder data '+str(HistName)+
1438	' with parameters from '+str(rd.instmsg))
1439
1440	# make a list of phase names
1441	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1442	phaseNameList = usedHistograms.keys() # phase names in use
1443	if not phaseNameList: return # no phases yet, nothing to do
1444	header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:'
1445	result = G2gd.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1446	if not result: return
1447	# connect new phases to histograms
1448	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1449	if not sub:
1450	raise Exception('ERROR -- why are there no phases here?')
1451	item, cookie = self.PatternTree.GetFirstChild(sub)
1452	iph = -1
1453	while item: # loop over (new) phases
1454	iph += 1
1455	phaseName = self.PatternTree.GetItemText(item)
1456	data = self.PatternTree.GetItemPyData(item)
1457	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1458	if iph not in result: continue
1459	generalData = data['General']
1460	SGData = generalData['SGData']
1461	UseList = data['Histograms']
1462	NShkl = len(G2spc.MustrainNames(SGData))
1463	NDij = len(G2spc.HStrainNames(SGData))
1464	UseList[HistName] = {
1465	'Histogram':HistName,'Show':False,
1466	'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}],
1467	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
1468	[1.,1.,1.,0.,0.,0.],6*[False,]],
1469	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
1470	NShkl[0.01,],NShkl[False,]],
1471	'HStrain':[NDij[0.0,],NDij[False,]],
1472	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
1473	Id = G2gd.GetPatternTreeItemId(self,self.root,HistName)
1474	refList = self.PatternTree.GetItemPyData(
1475	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1476	refList[generalData['Name']] = []
1477	return # success
1478
1479	def _Add_ImportMenu_smallangle(self,parent):
1480	'''configure the Small Angle Data menus accord to the readers found in _init_Imports
1481	'''
1482	submenu = wx.Menu()
1483	item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data',
1484	submenu, help='Import small angle data')
1485	for reader in self.ImportSmallAngleReaderlist:
1486	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
1487	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
1488	self.ImportMenuId[item.GetId()] = reader
1489	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1490	# item = submenu.Append(wx.ID_ANY,
1491	# help='Import small angle data, use file to try to determine format',
1492	# kind=wx.ITEM_NORMAL,text='guess format from file')
1493	# self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1494
1495	def OnImportSmallAngle(self,event):
1496	'''Called in response to an Import/Small Angle Data/... menu item
1497	to read a small angle diffraction data set.
1498	dict self.ImportMenuId is used to look up the specific
1499	reader item associated with the menu item, which will be
1500	None for the last menu item, which is the "guess" option
1501	where all appropriate formats will be tried.
1502
1503	'''
1504
1505	def GetSASDIparm(reader):
1506	parm = reader.instdict
1507	Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'],
1508	parm['wave'],0],'Azimuth':[0.,0.,0]}
1509	return Iparm,{}
1510
1511	# get a list of existing histograms
1512	SASDlist = []
1513	if self.PatternTree.GetCount():
1514	item, cookie = self.PatternTree.GetFirstChild(self.root)
1515	while item:
1516	name = self.PatternTree.GetItemText(item)
1517	if name.startswith('SASD ') and name not in SASDlist:
1518	SASDlist.append(name)
1519	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1520	# look up which format was requested
1521	reqrdr = self.ImportMenuId.get(event.GetId())
1522	rdlist = self.OnImportGeneric(
1523	reqrdr,self.ImportSmallAngleReaderlist,'Small Angle Data',multiple=True)
1524	if len(rdlist) == 0: return
1525	self.CheckNotebook()
1526	Iparm = None
1527	lastdatafile = ''
1528	newHistList = []
1529	self.EnablePlot = False
1530	for rd in rdlist:
1531	lastdatafile = rd.smallangleentry[0]
1532	HistName = rd.idstring
1533	HistName = 'SASD '+HistName
1534	# make new histogram names unique
1535	HistName = G2obj.MakeUniqueLabel(HistName,SASDlist)
1536	print 'Read small angle data '+str(HistName)+ \
1537	' from file '+str(self.lastimport)
1538	# data are read, now store them in the tree
1539	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1540	Iparm1,Iparm2 = GetSASDIparm(rd)
1541	# if 'T' in Iparm1['Type'][0]:
1542	# if not rd.clockWd and rd.GSAS:
1543	# rd.powderdata[0] *= 100. #put back the CW centideg correction
1544	# cw = np.diff(rd.powderdata[0])
1545	# rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1546	# rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1547	# rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1548	# if 'Itype' in Iparm2:
1549	# Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1550	# Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1551	# rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1552	# YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1553	# rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1554	# var = 1./rd.powderdata[2][Ibeg:Ifin]
1555	# var += WYIrd.powderdata[1]*2
1556	# var /= YI**2
1557	# rd.powderdata[2] = 1./var
1558	# rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1559	# rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1560	# rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1561	Tmin = min(rd.smallangledata[0])
1562	Tmax = max(rd.smallangledata[0])
1563	valuesdict = {
1564	'wtFactor':1.0,
1565	'Dummy':False,
1566	'ranId':ran.randint(0,sys.maxint),
1567	}
1568	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1569	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.smallangledata])
1570	self.PatternTree.SetItemPyData(
1571	self.PatternTree.AppendItem(Id,text='Comments'),
1572	rd.comments)
1573	self.PatternTree.SetItemPyData(
1574	self.PatternTree.AppendItem(Id,text='Limits'),
1575	[(Tmin,Tmax),[Tmin,Tmax]])
1576	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1577	self.PatternTree.SetItemPyData(
1578	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1579	[Iparm1,Iparm2])
1580	self.PatternTree.SetItemPyData(
1581	self.PatternTree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
1582	self.PatternTree.SetItemPyData(
1583	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1584	rd.Sample)
1585	self.PatternTree.SetItemPyData(
1586	self.PatternTree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
1587	newHistList.append(HistName)
1588	else:
1589	self.EnablePlot = True
1590	self.PatternTree.Expand(Id)
1591	self.PatternTree.SelectItem(Id)
1592
1593	if not newHistList: return # somehow, no new histograms
1594	return # success
1595
1596	def _init_Exports(self,menu):
1597	'''Find exporter routines and add them into menus
1598	'''
1599	# set up the top-level menus
1600	projectmenu = wx.Menu()
1601	item = menu.AppendMenu(
1602	wx.ID_ANY, 'Entire project as',
1603	projectmenu, help='Export entire project')
1604
1605	phasemenu = wx.Menu()
1606	item = menu.AppendMenu(
1607	wx.ID_ANY, 'Phase as',
1608	phasemenu, help='Export phase or sometimes phases')
1609
1610	powdermenu = wx.Menu()
1611	item = menu.AppendMenu(
1612	wx.ID_ANY, 'Powder data as',
1613	powdermenu, help='Export powder diffraction histogram(s)')
1614
1615	singlemenu = wx.Menu()
1616	item = menu.AppendMenu(
1617	wx.ID_ANY, 'Single crystal data as',
1618	singlemenu, help='Export single crystal histogram(s)')
1619
1620	imagemenu = wx.Menu()
1621	item = menu.AppendMenu(
1622	wx.ID_ANY, 'Image data as',
1623	imagemenu, help='Export powder image(s) data')
1624
1625	mapmenu = wx.Menu()
1626	item = menu.AppendMenu(
1627	wx.ID_ANY, 'Maps as',
1628	mapmenu, help='Export density map(s)')
1629
1630	# pdfmenu = wx.Menu()
1631	# item = menu.AppendMenu(
1632	# wx.ID_ANY, 'PDFs as',
1633	# pdfmenu, help='Export pair distribution function(s)')
1634
1635	# find all the exporter files
1636	pathlist = sys.path
1637	filelist = []
1638	for path in pathlist:
1639	for filename in glob.iglob(os.path.join(
1640	path,
1641	"G2export*.py")):
1642	filelist.append(filename)
1643	filelist = sorted(list(set(filelist))) # remove duplicates
1644	exporterlist = []
1645	# go through the routines and import them, saving objects that
1646	# have export routines (method Exporter)
1647	for filename in filelist:
1648	path,rootname = os.path.split(filename)
1649	pkg = os.path.splitext(rootname)[0]
1650	try:
1651	fp = None
1652	fp, fppath,desc = imp.find_module(pkg,[path,])
1653	pkg = imp.load_module(pkg,fp,fppath,desc)
1654	for clss in inspect.getmembers(pkg): # find classes defined in package
1655	if clss[0].startswith('_'): continue
1656	if inspect.isclass(clss[1]):
1657	# check if we have the required methods
1658	for m in 'Exporter','loadParmDict':
1659	if not hasattr(clss[1],m): break
1660	if not callable(getattr(clss[1],m)): break
1661	else:
1662	exporter = clss[1](self) # create an export instance
1663	exporterlist.append(exporter)
1664	except AttributeError:
1665	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1666	pass
1667	except ImportError:
1668	print 'Import_'+errprefix+': Error importing file'+str(filename)
1669	pass
1670	if fp: fp.close()
1671	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1672	for obj in exporterlist:
1673	#print 'exporter',obj
1674	for typ in obj.exporttype:
1675	if typ == "project":
1676	submenu = projectmenu
1677	elif typ == "phase":
1678	submenu = phasemenu
1679	elif typ == "powder":
1680	submenu = powdermenu
1681	elif typ == "single":
1682	submenu = singlemenu
1683	elif typ == "image":
1684	submenu = imagemenu
1685	elif typ == "map":
1686	submenu = mapmenu
1687	# elif typ == "pdf":
1688	# submenu = pdfmenu
1689	else:
1690	print("Error, unknown type in "+str(obj))
1691	break
1692	item = submenu.Append(
1693	wx.ID_ANY,
1694	help=obj.longFormatName,
1695	kind=wx.ITEM_NORMAL,
1696	text=obj.formatName)
1697	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1698	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1699
1700	#code to debug an Exporter. hard-coded the routine below, to allow a reload before use
1701	# def DebugExport(event):
1702	# print 'start reload'
1703	# reload(G2IO)
1704	# import G2export_pwdr as dev
1705	# reload(dev)
1706	# dev.ExportPowderFXYE(self).Exporter(event)
1707	# item = menu.Append(
1708	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1709	# help="debug exporter",text="test Export FXYE")
1710	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
1711	# # #self.ExportLookup[item.GetId()] = 'image'
1712	# self.ExportLookup[item.GetId()] = 'powder'
1713
1714	def _Add_ExportMenuItems(self,parent):
1715	# item = parent.Append(
1716	# help='Select PWDR item to enable',id=wx.ID_ANY,
1717	# kind=wx.ITEM_NORMAL,
1718	# text='Export Powder Patterns...')
1719	# self.ExportPattern.append(item)
1720	# item.Enable(False)
1721	# self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1722
1723	item = parent.Append(
1724	help='',id=wx.ID_ANY,
1725	kind=wx.ITEM_NORMAL,
1726	text='Export All Peak Lists...')
1727	self.ExportPeakList.append(item)
1728	item.Enable(True)
1729	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1730
1731	item = parent.Append(
1732	help='',id=wx.ID_ANY,
1733	kind=wx.ITEM_NORMAL,
1734	text='Export HKLs...')
1735	self.ExportHKL.append(item)
1736	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1737
1738	item = parent.Append(
1739	help='Select PDF item to enable',
1740	id=wx.ID_ANY,
1741	kind=wx.ITEM_NORMAL,
1742	text='Export PDF...')
1743	self.ExportPDF.append(item)
1744	item.Enable(False)
1745	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1746
1747	def FillMainMenu(self,menubar):
1748	'''Define contents of the main GSAS-II menu for the (main) data tree window
1749	in the mac, used also for the data item windows as well.
1750	'''
1751	File = wx.Menu(title='')
1752	menubar.Append(menu=File, title='&File')
1753	self._Add_FileMenuItems(File)
1754	Data = wx.Menu(title='')
1755	menubar.Append(menu=Data, title='Data')
1756	self._Add_DataMenuItems(Data)
1757	Calculate = wx.Menu(title='')
1758	menubar.Append(menu=Calculate, title='&Calculate')
1759	self._Add_CalculateMenuItems(Calculate)
1760	Import = wx.Menu(title='')
1761	menubar.Append(menu=Import, title='Import')
1762	self._Add_ImportMenu_Phase(Import)
1763	self._Add_ImportMenu_powder(Import)
1764	self._Add_ImportMenu_Sfact(Import)
1765	self._Add_ImportMenu_smallangle(Import)
1766	#======================================================================
1767	# Code to help develop/debug an importer, much is hard-coded below
1768	# but module is reloaded before each use, allowing faster testing
1769	# def DebugImport(event):
1770	# print 'start reload'
1771	# import G2phase_ISO as dev
1772	# reload(dev)
1773	# rd = dev.ISODISTORTPhaseReader()
1774	# self.ImportMenuId[event.GetId()] = rd
1775	# self.OnImportPhase(event)
1776	# or ----------------------------------------------------------------------
1777	#self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader')
1778	# special debug code
1779	# or ----------------------------------------------------------------------
1780	# filename = '/Users/toby/projects/branton/subgroup_cif.txt'
1781	# fp = open(filename,'Ur')
1782	# if not rd.ContentsValidator(fp):
1783	# print 'not validated'
1784	# # make a list of used phase ranId's
1785	# phaseRIdList = []
1786	# sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1787	# if sub:
1788	# item, cookie = self.PatternTree.GetFirstChild(sub)
1789	# while item:
1790	# phaseName = self.PatternTree.GetItemText(item)
1791	# ranId = self.PatternTree.GetItemPyData(item).get('ranId')
1792	# if ranId: phaseRIdList.append(ranId)
1793	# item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1794	# if rd.Reader(filename,fp,usedRanIdList=phaseRIdList):
1795	# print 'read OK'
1796	# item = Import.Append(
1797	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1798	# help="debug importer",text="test importer")
1799	# self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId())
1800	#======================================================================
1801	self.ExportMenu = wx.Menu(title='')
1802	menubar.Append(menu=self.ExportMenu, title='Export')
1803	self._init_Exports(self.ExportMenu)
1804	self._Add_ExportMenuItems(self.ExportMenu)
1805	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1806	morehelpitems=[('&Tutorials','Tutorials')])
1807	menubar.Append(menu=HelpMenu,title='&Help')
1808
1809	def _init_ctrls(self, parent):
1810	wx.Frame.__init__(self, name='GSASII', parent=parent,
1811	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1812	clientSize = wx.ClientDisplayRect()
1813	Size = self.GetSize()
1814	xPos = clientSize[2]-Size[0]
1815	self.SetPosition(wx.Point(xPos,clientSize[1]))
1816	self._init_Imports()
1817	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1818	self.MakePDF = []
1819	self.Refine = []
1820	self.SeqRefine = [] # pointer(s) to Sequential Refinement menu objects
1821	#self.ExportPattern = []
1822	self.ExportPeakList = []
1823	self.ExportHKL = []
1824	self.ExportPDF = []
1825	self.ExportPhase = []
1826	self.ExportCIF = []
1827	#
1828	self.GSASIIMenu = wx.MenuBar()
1829	self.FillMainMenu(self.GSASIIMenu)
1830	self.SetMenuBar(self.GSASIIMenu)
1831	self.Bind(wx.EVT_SIZE, self.OnSize)
1832	self.CreateStatusBar()
1833	self.mainPanel = wx.Panel(self,-1)
1834
1835	wxID_PATTERNTREE = wx.NewId()
1836	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1837	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1838	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1839	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1840	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1841	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1842	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1843	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1844	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1845	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1846	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1847	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1848	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1849
1850	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1851	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1852	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1853	plotFrame.Show()
1854
1855	self.dataDisplay = None
1856
1857	def __init__(self, parent):
1858	self.ExportLookup = {}
1859	self._init_ctrls(parent)
1860	self.Image = wx.Image(
1861	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1862	wx.BITMAP_TYPE_ICO)
1863	if "wxMSW" in wx.PlatformInfo:
1864	img = self.Image.Scale(16, 16).ConvertToBitmap()
1865	elif "wxGTK" in wx.PlatformInfo:
1866	img = self.Image.Scale(22, 22).ConvertToBitmap()
1867	else:
1868	img = self.Image.ConvertToBitmap()
1869	self.SetIcon(wx.IconFromBitmap(img))
1870	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1871	# various defaults
1872	self.oldFocus = None
1873	self.GSASprojectfile = ''
1874	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1875	self.exportDir = None # the last directory used for exports, if any.
1876	self.undofile = ''
1877	self.TreeItemDelete = False
1878	self.Offset = [0.0,0.0]
1879	self.delOffset = .02
1880	self.refOffset = -100.0
1881	self.refDelt = .01
1882	self.Weight = False
1883	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1884	self.IfPlot = False
1885	self.PatternId = 0
1886	self.PickId = 0
1887	self.PeakTable = []
1888	self.LimitsTable = []
1889	self.HKL = []
1890	self.Lines = []
1891	self.itemPicked = None
1892	self.dataFrame = None
1893	self.Interpolate = 'nearest'
1894	self.ContourColor = 'Paired'
1895	self.VcovColor = 'RdYlGn'
1896	self.RamaColor = 'Blues'
1897	self.Projection = 'equal area'
1898	self.logPlot = False
1899	self.qPlot = False
1900	self.sqPlot = False
1901	self.ErrorBars = False
1902	self.Contour = False
1903	self.Legend = False
1904	self.SinglePlot = False
1905	self.SubBack = False
1906	self.plotView = 0
1907	self.Image = 0
1908	self.oldImagefile = ''
1909	self.ImageZ = []
1910	self.Integrate = 0
1911	self.imageDefault = {}
1912	self.Sngl = False
1913	self.ifGetRing = False
1914	self.MaskKey = '' #trigger for making image masks
1915	self.StrainKey = '' #ditto for new strain d-zeros
1916	self.EnablePlot = True
1917	self.Tutorials = False #used for changing default directory
1918	arg = sys.argv
1919	if len(arg) > 1:
1920	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1921	self.dirname = os.path.dirname(arg[1])
1922	if self.dirname: os.chdir(self.dirname)
1923	try:
1924	G2IO.ProjFileOpen(self)
1925	self.PatternTree.Expand(self.root)
1926	for item in self.Refine: item.Enable(True)
1927	self.EnableSeqRefineMenu()
1928
1929	except:
1930	print 'Error opening file',arg[1]
1931
1932	def OnSize(self,event):
1933	'Called when the main window is resized. Not sure why'
1934	w,h = self.GetClientSizeTuple()
1935	self.mainPanel.SetSize(wx.Size(w,h))
1936	self.PatternTree.SetSize(wx.Size(w,h))
1937
1938	def OnPatternTreeSelChanged(self, event):
1939	'''Called when a data tree item is selected'''
1940	if self.TreeItemDelete:
1941	self.TreeItemDelete = False
1942	else:
1943	pltNum = self.G2plotNB.nb.GetSelection()
1944	if pltNum >= 0: #to avoid the startup with no plot!
1945	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1946	pltPlot = pltPage.figure
1947	item = event.GetItem()
1948	G2gd.MovePatternTreeToGrid(self,item)
1949	if self.oldFocus:
1950	self.oldFocus.SetFocus()
1951
1952	def OnPatternTreeItemCollapsed(self, event):
1953	'Called when a tree item is collapsed'
1954	event.Skip()
1955
1956	def OnPatternTreeItemExpanded(self, event):
1957	'Called when a tree item is expanded'
1958	event.Skip()
1959
1960	def OnPatternTreeItemDelete(self, event):
1961	'Called when a tree item is deleted -- not sure what this does'
1962	self.TreeItemDelete = True
1963
1964	def OnPatternTreeItemActivated(self, event):
1965	'Called when a tree item is activated'
1966	event.Skip()
1967
1968	def OnPatternTreeKeyDown(self,event):
1969	'Not sure what this does'
1970	key = event.GetKeyCode()
1971	item = self.PickId
1972	if type(item) is int: return # is this the toplevel in tree?
1973	if key == wx.WXK_UP:
1974	self.oldFocus = wx.Window.FindFocus()
1975	self.PatternTree.GetPrevSibling(item)
1976	elif key == wx.WXK_DOWN:
1977	self.oldFocus = wx.Window.FindFocus()
1978	self.PatternTree.GetNextSibling(item)
1979
1980	def OnReadPowderPeaks(self,event):
1981	'Bound to menu Data/Read Powder Peaks -- still needed?'
1982	Cuka = 1.54052
1983	self.CheckNotebook()
1984	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1985	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1986	try:
1987	if dlg.ShowModal() == wx.ID_OK:
1988	self.HKL = []
1989	self.powderfile = dlg.GetPath()
1990	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1991	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1992	data = ['PKS',Cuka,0.0]
1993	names = ['Type','Lam','Zero']
1994	codes = [0,0,0]
1995	inst = [G2IO.makeInstDict(names,data,codes),{}]
1996	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1997	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1998	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1999	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2000	self.PatternTree.Expand(Id)
2001	self.PatternTree.SelectItem(Id)
2002	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2003	finally:
2004	dlg.Destroy()
2005
2006	def OnImageRead(self,event):
2007	'Called to read in an image in any known format'
2008	self.CheckNotebook()
2009	dlg = wx.FileDialog(
2010	self, 'Choose image files', '.', '',
2011	'Any supported image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png)\|'
2012	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.png;*.zip\|'
2013	'European detector file (.edf)\|.edf\|'
2014	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
2015	'MAR file (.mar)\|.mar\|'
2016	'GE Image (.avg;.sum)\|.avg;.sum\|'
2017	'ADSC Image (.img)\|.img\|'
2018	'GSAS-II Image (.G2img)\|.G2img\|'
2019	'Portable Network Graphics image (.png)\|.png\|'
2020	'Zip archive (.zip)\|.zip\|'
2021	'All files (.)\|.',
2022	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
2023	try:
2024	if dlg.ShowModal() == wx.ID_OK:
2025	imagefiles = dlg.GetPaths()
2026	imagefiles.sort()
2027	for imagefile in imagefiles:
2028	# if a zip file, open and extract
2029	if os.path.splitext(imagefile)[1].lower() == '.zip':
2030	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
2031	if extractedfile is not None and extractedfile != imagefile:
2032	imagefile = extractedfile
2033	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
2034	if Comments:
2035	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
2036	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2037	Imax = np.amax(Image)
2038	Imin = max(0.0,np.amin(Image)) #force positive
2039	if self.imageDefault:
2040	Data = copy.copy(self.imageDefault)
2041	Data['showLines'] = True
2042	Data['ring'] = []
2043	Data['rings'] = []
2044	Data['cutoff'] = 10
2045	Data['pixLimit'] = 20
2046	Data['edgemin'] = 100000000
2047	Data['calibdmin'] = 0.5
2048	Data['calibskip'] = 0
2049	Data['ellipses'] = []
2050	Data['calibrant'] = ''
2051	Data['GonioAngles'] = [0.,0.,0.]
2052	Data['DetDepth'] = 0.
2053	Data['DetDepthRef'] = False
2054	else:
2055	Data['type'] = 'PWDR'
2056	Data['color'] = 'Paired'
2057	Data['tilt'] = 0.0
2058	Data['rotation'] = 0.0
2059	Data['showLines'] = False
2060	Data['ring'] = []
2061	Data['rings'] = []
2062	Data['cutoff'] = 10
2063	Data['pixLimit'] = 20
2064	Data['calibdmin'] = 0.5
2065	Data['calibskip'] = 0
2066	Data['edgemin'] = 100000000
2067	Data['ellipses'] = []
2068	Data['GonioAngles'] = [0.,0.,0.]
2069	Data['DetDepth'] = 0.
2070	Data['DetDepthRef'] = False
2071	Data['calibrant'] = ''
2072	Data['IOtth'] = [2.0,5.0]
2073	Data['LRazimuth'] = [135,225]
2074	Data['azmthOff'] = 0.0
2075	Data['outChannels'] = 2500
2076	Data['outAzimuths'] = 1
2077	Data['centerAzm'] = False
2078	Data['fullIntegrate'] = False
2079	Data['setRings'] = False
2080	Data['background image'] = ['',-1.0]
2081	Data['dark image'] = ['',-1.0]
2082	Data['setDefault'] = False
2083	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2084	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2085	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2086	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2087	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
2088	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
2089	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
2090	self.PickId = Id
2091	self.Image = Id
2092	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2093	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
2094	finally:
2095	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
2096	os.chdir(path)
2097	dlg.Destroy()
2098
2099	def CheckNotebook(self):
2100	'''Make sure the data tree has the minimally expected controls.
2101	(BHT) correct?
2102	'''
2103	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
2104	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
2105	self.PatternTree.SetItemPyData(sub,[''])
2106	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
2107	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
2108	self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls))
2109	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
2110	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
2111	self.PatternTree.SetItemPyData(sub,{})
2112	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
2113	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
2114	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
2115	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
2116	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
2117	self.PatternTree.SetItemPyData(sub,{})
2118	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
2119	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
2120	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
2121	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
2122
2123	class CopyDialog(wx.Dialog):
2124	'''Creates a dialog for copying control settings between
2125	data tree items'''
2126	def __init__(self,parent,title,text,data):
2127	wx.Dialog.__init__(self,parent,-1,title,
2128	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2129	self.data = data
2130	panel = wx.Panel(self)
2131	mainSizer = wx.BoxSizer(wx.VERTICAL)
2132	topLabl = wx.StaticText(panel,-1,text)
2133	mainSizer.Add((10,10),1)
2134	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2135	mainSizer.Add((10,10),1)
2136	ncols = len(data)/40+1
2137	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
2138	for id,item in enumerate(self.data):
2139	ckbox = wx.CheckBox(panel,id,item[1])
2140	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
2141	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
2142	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2143	OkBtn = wx.Button(panel,-1,"Ok")
2144	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2145	cancelBtn = wx.Button(panel,-1,"Cancel")
2146	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2147	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2148	btnSizer.Add((20,20),1)
2149	btnSizer.Add(OkBtn)
2150	btnSizer.Add((20,20),1)
2151	btnSizer.Add(cancelBtn)
2152	btnSizer.Add((20,20),1)
2153
2154	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2155	panel.SetSizer(mainSizer)
2156	panel.Fit()
2157	self.Fit()
2158
2159	def OnCopyChange(self,event):
2160	id = event.GetId()
2161	self.data[id][0] = self.FindWindowById(id).GetValue()
2162
2163	def OnOk(self,event):
2164	parent = self.GetParent()
2165	parent.Raise()
2166	self.EndModal(wx.ID_OK)
2167
2168	def OnCancel(self,event):
2169	parent = self.GetParent()
2170	parent.Raise()
2171	self.EndModal(wx.ID_CANCEL)
2172
2173	def GetData(self):
2174	return self.data
2175
2176	class SumDialog(wx.Dialog):
2177	'Allows user to supply scale factor(s) when summing data'
2178	def __init__(self,parent,title,text,dataType,data):
2179	wx.Dialog.__init__(self,parent,-1,title,
2180	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2181	self.data = data
2182	panel = wx.Panel(self)
2183	mainSizer = wx.BoxSizer(wx.VERTICAL)
2184	topLabl = wx.StaticText(panel,-1,text)
2185	mainSizer.Add((10,10),1)
2186	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2187	mainSizer.Add((10,10),1)
2188	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
2189	for id,item in enumerate(self.data[:-1]):
2190	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
2191	name.SetEditable(False)
2192	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
2193	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
2194	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
2195	dataGridSizer.Add(scale,0,wx.LEFT,10)
2196	dataGridSizer.Add(name,0,wx.RIGHT,10)
2197	if dataType:
2198	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
2199	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
2200	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
2201	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
2202	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
2203	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
2204	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2205	OkBtn = wx.Button(panel,-1,"Ok")
2206	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2207	cancelBtn = wx.Button(panel,-1,"Cancel")
2208	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2209	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2210	btnSizer.Add((20,20),1)
2211	btnSizer.Add(OkBtn)
2212	btnSizer.Add((20,20),1)
2213	btnSizer.Add(cancelBtn)
2214	btnSizer.Add((20,20),1)
2215
2216	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2217	panel.SetSizer(mainSizer)
2218	panel.Fit()
2219	self.Fit()
2220
2221	def OnScaleChange(self,event):
2222	id = event.GetId()
2223	value = self.FindWindowById(id).GetValue()
2224	try:
2225	self.data[id][0] = float(value)
2226	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
2227	except ValueError:
2228	if value and '-' not in value[0]:
2229	print 'bad input - numbers only'
2230	self.FindWindowById(id).SetValue('0.000')
2231
2232	def OnNameChange(self,event):
2233	self.data[-1] = self.name.GetValue()
2234
2235	def OnOk(self,event):
2236	parent = self.GetParent()
2237	parent.Raise()
2238	self.EndModal(wx.ID_OK)
2239
2240	def OnCancel(self,event):
2241	parent = self.GetParent()
2242	parent.Raise()
2243	self.EndModal(wx.ID_CANCEL)
2244
2245	def GetData(self):
2246	return self.data
2247
2248	def OnPwdrSum(self,event):
2249	'Sum together powder data(?)'
2250	TextList = []
2251	DataList = []
2252	SumList = []
2253	Names = []
2254	Inst = None
2255	SumItemList = []
2256	Comments = ['Sum equals: \n']
2257	if self.PatternTree.GetCount():
2258	item, cookie = self.PatternTree.GetFirstChild(self.root)
2259	while item:
2260	name = self.PatternTree.GetItemText(item)
2261	Names.append(name)
2262	if 'PWDR' in name:
2263	TextList.append([0.0,name])
2264	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
2265	if not Inst:
2266	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
2267	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2268	if len(TextList) < 2:
2269	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
2270	return
2271	TextList.append('default_sum_name')
2272	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
2273	try:
2274	if dlg.ShowModal() == wx.ID_OK:
2275	lenX = 0
2276	Xminmax = [0,0]
2277	Xsum = []
2278	Ysum = []
2279	Vsum = []
2280	result = dlg.GetData()
2281	for i,item in enumerate(result[:-1]):
2282	scale,name = item
2283	data = DataList[i]
2284	if scale:
2285	Comments.append("%10.3f %s" % (scale,' * '+name))
2286	x,y,w,yc,yb,yd = data #numpy arrays!
2287	v = 1./w
2288	if lenX:
2289	if lenX != len(x):
2290	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
2291	'\nExpected:'+str(lenX)+ \
2292	'\nFound: '+str(len(x))+'\nfor '+name)
2293	return
2294	else:
2295	lenX = len(x)
2296	if Xminmax[1]:
2297	if Xminmax != [x[0],x[-1]]:
2298	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
2299	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
2300	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
2301	return
2302	else:
2303	for j,yi in enumerate(y):
2304	Ysum[j] += scale*yi
2305	Vsum[j] += abs(scale)*v[j]
2306	else:
2307	Xminmax = [x[0],x[-1]]
2308	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
2309	for j,yi in enumerate(y):
2310	Xsum.append(x[j])
2311	Ysum.append(scale*yi)
2312	Vsum.append(abs(scale*v[j]))
2313	Wsum = 1./np.array(Vsum)
2314	outname = 'PWDR '+result[-1]
2315	Id = 0
2316	if outname in Names:
2317	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2318	try:
2319	if dlg2.ShowModal() == wx.ID_OK:
2320	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2321	self.PatternTree.Delete(Id)
2322	finally:
2323	dlg2.Destroy()
2324	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2325	if Id:
2326	Sample = G2pdG.SetDefaultSample()
2327	valuesdict = {
2328	'wtFactor':1.0,
2329	'Dummy':False,
2330	'ranId':ran.randint(0,sys.maxint),
2331	}
2332	self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum),
2333	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
2334	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2335	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
2336	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
2337	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
2338	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
2339	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
2340	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
2341	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
2342	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2343	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
2344	self.PatternTree.SelectItem(Id)
2345	self.PatternTree.Expand(Id)
2346	finally:
2347	dlg.Destroy()
2348
2349	def OnImageSum(self,event):
2350	'Sum together image data(?)'
2351	TextList = []
2352	DataList = []
2353	SumList = []
2354	Names = []
2355	Inst = []
2356	SumItemList = []
2357	Comments = ['Sum equals: \n']
2358	if self.PatternTree.GetCount():
2359	item, cookie = self.PatternTree.GetFirstChild(self.root)
2360	while item:
2361	name = self.PatternTree.GetItemText(item)
2362	Names.append(name)
2363	if 'IMG' in name:
2364	TextList.append([0.0,name])
2365	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
2366	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
2367	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2368	if len(TextList) < 2:
2369	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
2370	return
2371	TextList.append('default_sum_name')
2372	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
2373	try:
2374	if dlg.ShowModal() == wx.ID_OK:
2375	imSize = 0
2376	result = dlg.GetData()
2377	First = True
2378	Found = False
2379	for i,item in enumerate(result[:-1]):
2380	scale,name = item
2381	data = DataList[i]
2382	if scale:
2383	Found = True
2384	Comments.append("%10.3f %s" % (scale,' * '+name))
2385	Npix,imagefile = data
2386	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
2387	if First:
2388	newImage = np.zeros_like(image)
2389	First = False
2390	if imSize:
2391	if imSize != Npix:
2392	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
2393	'\nExpected:'+str(imSize)+ \
2394	'\nFound: '+str(Npix)+'\nfor '+name)
2395	return
2396	newImage = newImage+scale*image
2397	else:
2398	imSize = Npix
2399	newImage = newImage+scale*image
2400	del(image)
2401	if not Found:
2402	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
2403	return
2404
2405	newImage = np.asfarray(newImage,dtype=np.float32)
2406	outname = 'IMG '+result[-1]
2407	Id = 0
2408	if outname in Names:
2409	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2410	try:
2411	if dlg2.ShowModal() == wx.ID_OK:
2412	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2413	finally:
2414	dlg2.Destroy()
2415	else:
2416	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2417	if Id:
2418	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
2419	'G2img files (.G2img)\|.G2img',
2420	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2421	if dlg.ShowModal() == wx.ID_OK:
2422	newimagefile = dlg.GetPath()
2423	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
2424	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
2425	Imax = np.amax(newImage)
2426	Imin = np.amin(newImage)
2427	newImage = []
2428	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
2429	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2430	del(newImage)
2431	if self.imageDefault:
2432	Data = copy.copy(self.imageDefault)
2433	Data['showLines'] = True
2434	Data['ring'] = []
2435	Data['rings'] = []
2436	Data['cutoff'] = 10
2437	Data['pixLimit'] = 20
2438	Data['ellipses'] = []
2439	Data['calibrant'] = ''
2440	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2441	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2442	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2443	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2444	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
2445	self.PatternTree.SelectItem(Id)
2446	self.PatternTree.Expand(Id)
2447	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2448	self.Image = self.PickId
2449	finally:
2450	dlg.Destroy()
2451
2452	def OnAddPhase(self,event):
2453	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2454	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2455	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2456	else:
2457	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2458	PhaseName = ''
2459	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2460	style=wx.OK)
2461	if dlg.ShowModal() == wx.ID_OK:
2462	PhaseName = dlg.GetValue()
2463	dlg.Destroy()
2464	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2465	E,SGData = G2spc.SpcGroup('P 1')
2466	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2467
2468	def OnDeletePhase(self,event):
2469	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2470	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2471	if self.dataFrame:
2472	self.dataFrame.Clear()
2473	TextList = []
2474	DelList = []
2475	DelItemList = []
2476	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2477	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2478	else:
2479	return
2480	if sub:
2481	item, cookie = self.PatternTree.GetFirstChild(sub)
2482	while item:
2483	TextList.append(self.PatternTree.GetItemText(item))
2484	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2485	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2486	try:
2487	if dlg.ShowModal() == wx.ID_OK:
2488	result = dlg.GetSelections()
2489	for i in result: DelList.append([i,TextList[i]])
2490	item, cookie = self.PatternTree.GetFirstChild(sub)
2491	i = 0
2492	while item:
2493	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2494	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2495	i += 1
2496	for item in DelItemList:
2497	name = self.PatternTree.GetItemText(item)
2498	self.PatternTree.Delete(item)
2499	self.G2plotNB.Delete(name)
2500	item, cookie = self.PatternTree.GetFirstChild(self.root)
2501	while item:
2502	name = self.PatternTree.GetItemText(item)
2503	if 'PWDR' in name:
2504	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2505	refList = self.PatternTree.GetItemPyData(Id)
2506	for i,item in DelList:
2507	del(refList[item])
2508	self.PatternTree.SetItemPyData(Id,refList)
2509	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2510	finally:
2511	dlg.Destroy()
2512
2513	def OnRenameData(self,event):
2514	'Renames an existing phase. Called by Data/Rename Phase menu'
2515	name = self.PatternTree.GetItemText(self.PickId)
2516	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2517	dataType = name[:name.index(' ')+1] #includes the ' '
2518	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2519	defaultValue=name[name.index(' ')+1:])
2520	try:
2521	if dlg.ShowModal() == wx.ID_OK:
2522	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2523	finally:
2524	dlg.Destroy()
2525
2526	def GetFileList(self,fileType,skip=None): #potentially useful?
2527	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2528	fileList = []
2529	Source = ''
2530	id, cookie = self.PatternTree.GetFirstChild(self.root)
2531	while id:
2532	name = self.PatternTree.GetItemText(id)
2533	if fileType in name:
2534	if id == skip:
2535	Source = name
2536	else:
2537	fileList.append([False,name,id])
2538	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2539	if skip:
2540	return fileList,Source
2541	else:
2542	return fileList
2543
2544	def OnDataDelete(self, event):
2545	'''Delete one or more histograms from data tree. Called by the
2546	Data/DeleteData menu
2547	'''
2548	TextList = ['All Data']
2549	DelList = []
2550	DelItemList = []
2551	ifPWDR = False
2552	ifSASD = False
2553	ifIMG = False
2554	ifHKLF = False
2555	ifPDF = False
2556	if self.PatternTree.GetCount():
2557	item, cookie = self.PatternTree.GetFirstChild(self.root)
2558	while item:
2559	name = self.PatternTree.GetItemText(item)
2560	if name not in ['Notebook','Controls','Covariance','Constraints',
2561	'Restraints','Phases','Rigid bodies']:
2562	if 'PWDR' in name: ifPWDR = True
2563	if 'SASD' in name: ifSASD = True
2564	if 'IMG' in name: ifIMG = True
2565	if 'HKLF' in name: ifHKLF = True
2566	if 'PDF' in name: ifPDF = True
2567	TextList.append(name)
2568	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2569	if ifPWDR: TextList.insert(1,'All PWDR')
2570	if ifSASD: TextList.insert(1,'All SASD')
2571	if ifIMG: TextList.insert(1,'All IMG')
2572	if ifHKLF: TextList.insert(1,'All HKLF')
2573	if ifPDF: TextList.insert(1,'All PDF')
2574	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2575	try:
2576	if dlg.ShowModal() == wx.ID_OK:
2577	result = dlg.GetSelections()
2578	for i in result: DelList.append(TextList[i])
2579	if 'All Data' in DelList:
2580	DelList = [item for item in TextList if item[:3] != 'All']
2581	elif 'All PWDR' in DelList:
2582	DelList = [item for item in TextList if item[:4] == 'PWDR']
2583	elif 'All SASD' in DelList:
2584	DelList = [item for item in TextList if item[:4] == 'SASD']
2585	elif 'All IMG' in DelList:
2586	DelList = [item for item in TextList if item[:3] == 'IMG']
2587	elif 'All HKLF' in DelList:
2588	DelList = [item for item in TextList if item[:4] == 'HKLF']
2589	elif 'All PDF' in DelList:
2590	DelList = [item for item in TextList if item[:3] == 'PDF']
2591	item, cookie = self.PatternTree.GetFirstChild(self.root)
2592	while item:
2593	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2594	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2595	for item in DelItemList:
2596	self.PatternTree.Delete(item)
2597	self.PickId = 0
2598	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2599	finally:
2600	dlg.Destroy()
2601
2602	def OnFileOpen(self, event, filename=None):
2603	'''Reads in a GSAS-II .gpx project file in response to the
2604	File/Open Project menu button
2605	'''
2606	result = wx.ID_OK
2607	Id = 0
2608	self.EnablePlot = False
2609	if self.PatternTree.GetChildrenCount(self.root,False):
2610	if self.dataFrame:
2611	self.dataFrame.Clear()
2612	dlg = wx.MessageDialog(
2613	self,
2614	'Do you want to overwrite the current project? '
2615	'Any unsaved changes will be lost. Press OK to continue.',
2616	'Overwrite?', wx.OK \| wx.CANCEL)
2617	try:
2618	result = dlg.ShowModal()
2619	if result == wx.ID_OK:
2620	self.PatternTree.DeleteChildren(self.root)
2621	self.GSASprojectfile = ''
2622	if self.HKL: self.HKL = []
2623	if self.G2plotNB.plotList:
2624	self.G2plotNB.clear()
2625	finally:
2626	dlg.Destroy()
2627	if result != wx.ID_OK: return
2628
2629	if not filename:
2630	if self.dataDisplay: self.dataDisplay.Destroy()
2631	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2632	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2633	try:
2634	if dlg.ShowModal() != wx.ID_OK: return
2635	self.GSASprojectfile = dlg.GetPath()
2636	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2637	self.dirname = dlg.GetDirectory()
2638	finally:
2639	dlg.Destroy()
2640	else:
2641	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2642	self.dirname = os.path.split(filename)[0]
2643
2644	G2IO.ProjFileOpen(self)
2645	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2646	self.PatternTree.Expand(self.root)
2647	self.HKL = []
2648	item, cookie = self.PatternTree.GetFirstChild(self.root)
2649	while item and not Id:
2650	name = self.PatternTree.GetItemText(item)
2651	if name[:4] in ['PWDR','HKLF','IMG ','PDF ','SASD',]:
2652	Id = item
2653	elif name == 'Controls':
2654	data = self.PatternTree.GetItemPyData(item)
2655	if data:
2656	for item in self.Refine: item.Enable(True)
2657	self.EnableSeqRefineMenu()
2658	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2659	if Id:
2660	self.EnablePlot = True
2661	self.PatternTree.SelectItem(Id)
2662	self.CheckNotebook()
2663	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2664
2665	def OnFileClose(self, event):
2666	'''Clears the data tree in response to the
2667	File/New Project menu button. User is given option to save
2668	the project.
2669	'''
2670	if self.dataFrame:
2671	self.dataFrame.Clear()
2672	self.dataFrame.SetLabel('GSAS-II data display')
2673	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2674	try:
2675	result = dlg.ShowModal()
2676	if result == wx.ID_OK:
2677	self.OnFileSaveMenu(event)
2678	if result != wx.ID_CANCEL:
2679	self.GSASprojectfile = ''
2680	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2681	self.PatternTree.DeleteChildren(self.root)
2682	if self.HKL: self.HKL = []
2683	if self.G2plotNB.plotList:
2684	self.G2plotNB.clear()
2685	finally:
2686	dlg.Destroy()
2687
2688	def OnFileSave(self, event):
2689	'''Save the current project in response to the
2690	File/Save Project menu button
2691	'''
2692
2693	if self.GSASprojectfile:
2694	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2695	G2IO.ProjFileSave(self)
2696	else:
2697	self.OnFileSaveas(event)
2698
2699	def OnFileSaveas(self, event):
2700	'''Save the current project in response to the
2701	File/Save as menu button
2702	'''
2703	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2704	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2705	try:
2706	if dlg.ShowModal() == wx.ID_OK:
2707	self.GSASprojectfile = dlg.GetPath()
2708	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2709	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2710	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2711	G2IO.ProjFileSave(self)
2712	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2713	finally:
2714	dlg.Destroy()
2715
2716	def ExitMain(self, event):
2717	'''Called if the main window is closed'''
2718	if self.undofile:
2719	os.remove(self.undofile)
2720	sys.exit()
2721
2722	def OnFileExit(self, event):
2723	'''Called in response to the File/Quit menu button'''
2724	if self.dataFrame:
2725	self.dataFrame.Clear()
2726	self.dataFrame.Destroy()
2727	self.Close()
2728
2729	# def OnExportPatterns(self,event):
2730	# names = ['All']
2731	# exports = []
2732	# item, cookie = self.PatternTree.GetFirstChild(self.root)
2733	# while item:
2734	# name = self.PatternTree.GetItemText(item)
2735	# if 'PWDR' in name:
2736	# names.append(name)
2737	# item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2738	# if names:
2739	# dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2740	# if dlg.ShowModal() == wx.ID_OK:
2741	# sel = dlg.GetSelections()
2742	# if sel[0] == 0:
2743	# exports = names[1:]
2744	# else:
2745	# for x in sel:
2746	# exports.append(names[x])
2747	# dlg.Destroy()
2748	# if exports:
2749	# dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2750	# 'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2751	# wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2752	# try:
2753	# if dlg.ShowModal() == wx.ID_OK:
2754	# powderfile = dlg.GetPath()
2755	# powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2756	# if 'fxye' in powderfile:
2757	# G2IO.powderFxyeSave(self,exports,powderfile)
2758	# else: #just xye
2759	# G2IO.powderXyeSave(self,exports,powderfile)
2760	# finally:
2761	# dlg.Destroy()
2762
2763	def OnExportPeakList(self,event):
2764	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2765	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2766	try:
2767	if dlg.ShowModal() == wx.ID_OK:
2768	self.peaklistfile = dlg.GetPath()
2769	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2770	file = open(self.peaklistfile,'w')
2771	item, cookie = self.PatternTree.GetFirstChild(self.root)
2772	while item:
2773	name = self.PatternTree.GetItemText(item)
2774	if 'PWDR' in name:
2775	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2776	while item2:
2777	name2 = self.PatternTree.GetItemText(item2)
2778	if name2 == 'Peak List':
2779	peaks = self.PatternTree.GetItemPyData(item2)
2780	file.write("%s \n" % (name+' Peak List'))
2781	for peak in peaks:
2782	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2783	(peak[0],peak[2],peak[4],peak[6]))
2784	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2785	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2786	file.close()
2787	finally:
2788	dlg.Destroy()
2789
2790	def OnExportHKL(self,event):
2791	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2792	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2793	try:
2794	if dlg.ShowModal() == wx.ID_OK:
2795	self.peaklistfile = dlg.GetPath()
2796	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2797	file = open(self.peaklistfile,'w')
2798	item, cookie = self.PatternTree.GetFirstChild(self.root)
2799	while item:
2800	name = self.PatternTree.GetItemText(item)
2801	if 'PWDR' in name:
2802	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2803	while item2:
2804	name2 = self.PatternTree.GetItemText(item2)
2805	if name2 == 'Reflection Lists':
2806	data = self.PatternTree.GetItemPyData(item2)
2807	phases = data.keys()
2808	for phase in phases:
2809	peaks = data[phase]
2810	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2811	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2812	for peak in peaks:
2813	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2814	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2815	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2816	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2817	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2818	file.close()
2819	finally:
2820	dlg.Destroy()
2821
2822	def OnExportPDF(self,event):
2823	#need S(Q) and G(R) to be saved here - probably best from selection?
2824	names = ['All']
2825	exports = []
2826	item, cookie = self.PatternTree.GetFirstChild(self.root)
2827	while item:
2828	name = self.PatternTree.GetItemText(item)
2829	if 'PDF' in name:
2830	names.append(name)
2831	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2832	if names:
2833	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2834	if dlg.ShowModal() == wx.ID_OK:
2835	sel = dlg.GetSelections()
2836	if sel[0] == 0:
2837	exports = names[1:]
2838	else:
2839	for x in sel:
2840	exports.append(names[x])
2841	dlg.Destroy()
2842	if exports:
2843	G2IO.PDFSave(self,exports)
2844
2845	def OnMakePDFs(self,event):
2846	'''Calculates PDFs
2847	'''
2848	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2849	TextList = ['All PWDR']
2850	PDFlist = []
2851	Names = []
2852	if self.PatternTree.GetCount():
2853	id, cookie = self.PatternTree.GetFirstChild(self.root)
2854	while id:
2855	name = self.PatternTree.GetItemText(id)
2856	Names.append(name)
2857	if 'PWDR' in name:
2858	TextList.append(name)
2859	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2860	if len(TextList) == 1:
2861	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2862	return
2863	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2864	try:
2865	if dlg.ShowModal() == wx.ID_OK:
2866	result = dlg.GetSelections()
2867	for i in result: PDFlist.append(TextList[i])
2868	if 0 in result:
2869	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2870	for item in PDFlist:
2871	PWDRname = item[4:]
2872	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2873	Data = {
2874	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2875	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2876	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2877	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2878	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2879	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2880	'Lorch':True,}
2881	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2882	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2883	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2884	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2885	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2886	for item in self.ExportPDF: item.Enable(True)
2887	finally:
2888	dlg.Destroy()
2889
2890	def GetPWDRdatafromTree(self,PWDRname):
2891	''' Returns powder data from GSASII tree
2892
2893	:param str PWDRname: a powder histogram name as obtained from
2894	:meth:`GSASIIstruct.GetHistogramNames`
2895
2896	:returns: PWDRdata = powder data dictionary with
2897	Powder data arrays, Limits, Instrument Parameters,
2898	Sample Parameters
2899	'''
2900	PWDRdata = {}
2901	try:
2902	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2903	except ValueError:
2904	PWDRdata['wtFactor'] = 1.0
2905	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2906	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2907	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2908	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2909	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2910	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2911	if 'ranId' not in PWDRdata: # patch, add a random Id
2912	PWDRdata['ranId'] = ran.randint(0,sys.maxint)
2913	if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point
2914	PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId']
2915	return PWDRdata
2916
2917	def GetHKLFdatafromTree(self,HKLFname):
2918	''' Returns single crystal data from GSASII tree
2919
2920	:param str HKLFname: a single crystal histogram name as obtained
2921	from
2922	:meth:`GSASIIstruct.GetHistogramNames`
2923
2924	:returns: HKLFdata = single crystal data list of reflections
2925
2926	'''
2927	HKLFdata = {}
2928	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2929	# try:
2930	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2931	# except ValueError:
2932	# HKLFdata['wtFactor'] = 1.0
2933	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2934	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2935	return HKLFdata
2936
2937	def GetPhaseData(self):
2938	'''Returns a dict with defined phases.
2939	Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to
2940	get same info from GPX file.
2941	'''
2942	phaseData = {}
2943	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2944	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2945	else:
2946	print 'no phases found in GetPhaseData'
2947	sub = None
2948	if sub:
2949	item, cookie = self.PatternTree.GetFirstChild(sub)
2950	while item:
2951	phaseName = self.PatternTree.GetItemText(item)
2952	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2953	if 'ranId' not in phaseData[phaseName]:
2954	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2955	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2956	return phaseData
2957
2958	def GetPhaseInfofromTree(self):
2959	'''Get the phase names and their rId values,
2960	also the histograms used in each phase.
2961
2962	:returns: (phaseRIdList, usedHistograms) where
2963
2964	* phaseRIdList is a list of random Id values for each phase
2965	* usedHistograms is a dict where the keys are the phase names
2966	and the values for each key are a list of the histogram names
2967	used in each phase.
2968	'''
2969	phaseRIdList = []
2970	usedHistograms = {}
2971	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2972	if sub:
2973	item, cookie = self.PatternTree.GetFirstChild(sub)
2974	while item:
2975	phaseName = self.PatternTree.GetItemText(item)
2976	ranId = self.PatternTree.GetItemPyData(item).get('ranId')
2977	if ranId: phaseRIdList.append(ranId)
2978	data = self.PatternTree.GetItemPyData(item)
2979	UseList = data['Histograms']
2980	usedHistograms[phaseName] = UseList.keys()
2981	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2982	return phaseRIdList,usedHistograms
2983
2984	def GetPhaseNames(self):
2985	'''Returns a list of defined phases.
2986	Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to
2987	get same info from GPX file.
2988	'''
2989	phaseNames = []
2990	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2991	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2992	else:
2993	print 'no phases found in GetPhaseNames'
2994	sub = None
2995	if sub:
2996	item, cookie = self.PatternTree.GetFirstChild(sub)
2997	while item:
2998	phase = self.PatternTree.GetItemText(item)
2999	phaseNames.append(phase)
3000	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
3001	return phaseNames
3002
3003	def GetHistogramNames(self,hType):
3004	""" Returns a list of histogram names found in the GSASII data tree
3005	Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to
3006	get same info from GPX file.
3007
3008	:param str hType: list of histogram types
3009	:return: list of histogram names
3010
3011	"""
3012	HistogramNames = []
3013	if self.PatternTree.GetCount():
3014	item, cookie = self.PatternTree.GetFirstChild(self.root)
3015	while item:
3016	name = self.PatternTree.GetItemText(item)
3017	if name[:4] in hType:
3018	HistogramNames.append(name)
3019	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3020
3021	return HistogramNames
3022
3023
3024	def GetUsedHistogramsAndPhasesfromTree(self):
3025	''' Returns all histograms that are found in any phase
3026	and any phase that uses a histogram.
3027	This also assigns numbers to used phases and histograms by the
3028	order they appear in the file.
3029	Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to
3030	get same info from GPX file.
3031
3032	:returns: (Histograms,Phases)
3033
3034	* Histograms = dictionary of histograms as {name:data,...}
3035	* Phases = dictionary of phases that use histograms
3036	'''
3037	Histograms = {}
3038	Phases = {}
3039	phaseNames = self.GetPhaseNames()
3040	phaseData = self.GetPhaseData()
3041	histoList = self.GetHistogramNames(['PWDR','HKLF'])
3042
3043	for phase in phaseData:
3044	Phase = phaseData[phase]
3045	pId = phaseNames.index(phase)
3046	Phase['pId'] = pId
3047	if Phase['Histograms']:
3048	if phase not in Phases:
3049	Phases[phase] = Phase
3050	for hist in Phase['Histograms']:
3051	if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True
3052	Phase['Histograms'][hist]['Use'] = True
3053	if hist not in Histograms and Phase['Histograms'][hist]['Use']:
3054	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
3055	if item:
3056	if 'PWDR' in hist[:4]:
3057	Histograms[hist] = self.GetPWDRdatafromTree(item)
3058	elif 'HKLF' in hist[:4]:
3059	Histograms[hist] = self.GetHKLFdatafromTree(item)
3060	hId = histoList.index(hist)
3061	Histograms[hist]['hId'] = hId
3062	else: # would happen if a referenced histogram were renamed or deleted
3063	print('For phase "'+str(phase)+
3064	'" unresolved reference to histogram "'+str(hist)+'"')
3065	#G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
3066	G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData)
3067	return Histograms,Phases
3068
3069	def MakeLSParmDict(self):
3070	'''Load all parameters used for computation from the tree into a
3071	dict of paired values [value, refine flag]. Note that this is
3072	different than the parmDict used in the refinement, which only has
3073	values.
3074
3075	Note that similar things are done in
3076	:meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and
3077	:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
3078	a GPX file).
3079
3080	:returns: (parmDict,varyList) where:
3081
3082	* parmDict is a dict with values and refinement flags
3083	for each parameter and
3084	* varyList is a list of variables (refined parameters).
3085	'''
3086	parmDict = {}
3087	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
3088	for phase in Phases:
3089	if 'pId' not in Phases[phase]:
3090	self.ErrorDialog('View parameter error','You must run least squares at least once')
3091	raise Exception,'No pId for phase '+str(phase)
3092	rigidbodyDict = self.PatternTree.GetItemPyData(
3093	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
3094	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
3095	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
3096	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
3097	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
3098	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
3099	varyList = rbVary+phaseVary+hapVary+histVary
3100	parmDict.update(rbDict)
3101	parmDict.update(phaseDict)
3102	parmDict.update(hapDict)
3103	parmDict.update(histDict)
3104	for parm in parmDict:
3105	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
3106	'Omega','Chi','Phi','nDebye','nPeaks']:
3107	parmDict[parm] = [parmDict[parm],'-']
3108	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
3109	parmDict[parm] = [parmDict[parm],'-']
3110	elif parm in varyList:
3111	parmDict[parm] = [parmDict[parm],'T']
3112	else:
3113	parmDict[parm] = [parmDict[parm],'F']
3114	# for i in parmDict: print i,'\t',parmDict[i]
3115	# fl = open('parmDict.dat','wb')
3116	# import cPickle
3117	# cPickle.dump(parmDict,fl,1)
3118	# fl.close()
3119	return parmDict,varyList
3120
3121	def ShowLSParms(self,event):
3122	'''Displays a window showing all parameters in the refinement.
3123	Called from the Calculate/View LS Parms menu.
3124	'''
3125	parmDict,varyList = self.MakeLSParmDict()
3126	parmValDict = {}
3127	for i in parmDict:
3128	parmValDict[i] = parmDict[i][0]
3129
3130	reqVaryList = tuple(varyList) # save requested variables
3131	try:
3132	# process constraints
3133	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints')
3134	Constraints = self.PatternTree.GetItemPyData(sub)
3135	constList = []
3136	for item in Constraints:
3137	if item.startswith('_'): continue
3138	constList += Constraints[item]
3139	G2mv.InitVars()
3140	constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
3141	groups,parmlist = G2mv.GroupConstraints(constrDict)
3142	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmValDict)
3143	G2mv.Map2Dict(parmValDict,varyList)
3144	except:
3145	pass
3146	dlg = G2gd.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList)
3147	dlg.ShowModal()
3148	dlg.Destroy()
3149
3150	def OnRefine(self,event):
3151	'''Perform a refinement.
3152	Called from the Calculate/Refine menu.
3153	'''
3154	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3155	if Id:
3156	dlg = wx.MessageDialog(
3157	self,
3158	'Your last refinement was sequential. Continue with "Refine", removing previous sequential results?',
3159	'Remove sequential results?',wx.OK\|wx.CANCEL)
3160	if dlg.ShowModal() == wx.ID_OK:
3161	self.PatternTree.Delete(Id)
3162	dlg.Destroy()
3163	else:
3164	dlg.Destroy()
3165	return
3166
3167	self.OnFileSave(event)
3168	# check that constraints are OK here
3169	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3170	if errmsg:
3171	print('Error in constraints:\n'+errmsg+
3172	'\nRefinement not possible')
3173	self.ErrorDialog('Constraint Error',
3174	'Error in constraints:\n'+errmsg+
3175	'\nRefinement not possible')
3176	return
3177	if warnmsg:
3178	print('Conflict between refinment flag settings and constraints:\n'+
3179	warnmsg+'\nRefinement not possible')
3180	self.ErrorDialog('Refinement Flag Error',
3181	'Conflict between refinment flag settings and constraints:\n'+
3182	warnmsg+
3183	'\nRefinement not possible')
3184	return
3185	#works - but it'd be better if it could restore plots
3186	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
3187	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3188	screenSize = wx.ClientDisplayRect()
3189	Size = dlg.GetSize()
3190	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3191	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3192	dlg.SetSize(Size)
3193	Rw = 100.00
3194	try:
3195	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
3196	finally:
3197	dlg.Destroy()
3198	oldId = self.PatternTree.GetSelection() #retain current selection
3199	oldName = self.PatternTree.GetItemText(oldId)
3200	parentId = self.PatternTree.GetItemParent(oldId)
3201	parentName = ''
3202	if parentId:
3203	parentName = self.PatternTree.GetItemText(parentId) #find the current data tree name
3204	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
3205	try:
3206	if dlg.ShowModal() == wx.ID_OK:
3207	Id = 0
3208	self.PatternTree.DeleteChildren(self.root)
3209	if self.HKL: self.HKL = []
3210	if self.G2plotNB.plotList:
3211	self.G2plotNB.clear()
3212	G2IO.ProjFileOpen(self)
3213	item, cookie = self.PatternTree.GetFirstChild(self.root)
3214	while item and not Id:
3215	name = self.PatternTree.GetItemText(item)
3216	if name[:4] in ['PWDR','HKLF']:
3217	Id = item
3218	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3219	if parentName:
3220	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
3221	if parentId:
3222	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
3223	else:
3224	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
3225	self.PatternTree.SelectItem(itemId)
3226	elif Id:
3227	self.PatternTree.SelectItem(Id)
3228	finally:
3229	dlg.Destroy()
3230
3231	def OnSeqRefine(self,event):
3232	'''Perform a sequential refinement.
3233	Called from the Calculate/Sequential refine menu.
3234	'''
3235	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3236	if not Id:
3237	Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
3238	self.PatternTree.SetItemPyData(Id,{})
3239	self.OnFileSave(event)
3240	# check that constraints are OK here
3241	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
3242	if errmsg:
3243	print('Error in constraints:\n'+errmsg+
3244	'\nRefinement not possible')
3245	self.ErrorDialog('Constraint Error',
3246	'Error in constraints:\n'+errmsg+
3247	'\nRefinement not possible')
3248	return
3249	if warnmsg:
3250	print('Conflict between refinment flag settings and constraints:\n'+
3251	warnmsg+'\nRefinement not possible')
3252	self.ErrorDialog('Refinement Flag Error',
3253	'Conflict between refinment flag settings and constraints:\n'+
3254	warnmsg+'\nRefinement not possible')
3255	return
3256	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
3257	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
3258	screenSize = wx.ClientDisplayRect()
3259	Size = dlg.GetSize()
3260	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
3261	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
3262	dlg.SetSize(Size)
3263	try:
3264	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
3265	finally:
3266	dlg.Destroy()
3267	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
3268	try:
3269	if dlg.ShowModal() == wx.ID_OK:
3270	Id = 0
3271	self.PatternTree.DeleteChildren(self.root)
3272	if self.HKL: self.HKL = []
3273	if self.G2plotNB.plotList:
3274	self.G2plotNB.clear()
3275	G2IO.ProjFileOpen(self)
3276	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3277	self.PatternTree.SelectItem(Id)
3278
3279	finally:
3280	dlg.Destroy()
3281
3282	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
3283	'Display an error message'
3284	result = None
3285	if parent is None:
3286	dlg = wx.MessageDialog(self, message, title, wtype)
3287	else:
3288	dlg = wx.MessageDialog(parent, message, title, wtype)
3289	dlg.CenterOnParent() # not working on Mac
3290	try:
3291	result = dlg.ShowModal()
3292	finally:
3293	dlg.Destroy()
3294	return result
3295
3296	class GSASIImain(wx.App):
3297	'''Defines a wxApp for GSAS-II
3298
3299	Creates a wx frame (self.main) which contains the display of the
3300	data tree.
3301	'''
3302	def OnInit(self):
3303	'''Called automatically when the app is created.'''
3304	if '2.7' not in sys.version[:5]:
3305	dlg = wx.MessageDialog(None,
3306	'GSAS-II requires Python 2.7.x\n Yours is '+sys.version[:5],
3307	'Python version error', wx.OK)
3308	try:
3309	result = dlg.ShowModal()
3310	finally:
3311	dlg.Destroy()
3312	sys.exit()
3313	self.main = GSASII(None)
3314	self.main.Show()
3315	self.SetTopWindow(self.main)
3316	return True
3317	def MacOpenFile(self, filename):
3318	'''Called on Mac every time a file is dropped on the app when it is running,
3319	treat this like a File/Open project menu action.
3320	Should be ignored on other platforms
3321	'''
3322	self.main.OnFileOpen(None,filename)
3323
3324	def main():
3325	'''Start up the GSAS-II application'''
3326	#application = GSASIImain() # don't redirect output, someday we
3327	# may want to do this if we can
3328	application = GSASIImain(0)
3329	if wxInspector:
3330	import wx.lib.inspection as wxeye
3331	wxeye.InspectionTool().Show()
3332
3333	#application.main.OnRefine(None)
3334	application.MainLoop()
3335
3336	if __name__ == '__main__':
3337	main() # start the GUI

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