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source: trunk/GSASII.py @ 2083

Last change on this file since 2083 was 2083, checked in by toby, 7 years ago
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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2015-12-05 19:49:31 +0000 (Sat, 05 Dec 2015) $
6	# $Author: toby $
7	# $Revision: 2083 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 2083 2015-12-05 19:49:31Z toby $
10	########### SVN repository information ###################
11	'''
12	GSAS-II Main Module
13	=====================
14
15	Main routines for the GSAS-II program
16	'''
17
18	import os
19	import sys
20	import math
21	import copy
22	import random as ran
23	import time
24	import copy
25	import glob
26	import imp
27	import inspect
28	import numpy as np
29	import scipy as sp
30	import wx
31	import matplotlib as mpl
32	try:
33	import OpenGL as ogl
34	except ImportError:
35	print('*******************************************************')
36	print('PyOpenGL is missing from your python installation')
37	print(' - we will try to install it')
38	print('*******************************************************')
39	def install_with_easyinstall(package):
40	try:
41	print "trying a system-wide PyOpenGl install"
42	easy_install.main(['-f',os.path.split(__file__)[0],package])
43	return
44	except:
45	pass
46	try:
47	print "trying a user level PyOpenGl install"
48	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
49	return
50	except:
51	print "Install of '+package+' failed. Please report this information:"
52	import traceback
53	print traceback.format_exc()
54	sys.exit()
55	from setuptools.command import easy_install
56	install_with_easyinstall('PyOpenGl')
57	print('*******************************************************')
58	print('OpenGL has been installed. Restarting GSAS-II')
59	print('*******************************************************')
60	loc = os.path.dirname(__file__)
61	import subprocess
62	subprocess.Popen([sys.executable,os.path.join(loc,'GSASII.py')])
63	sys.exit()
64
65	# load the GSAS routines
66	import GSASIIpath
67	GSASIIpath.SetVersionNumber("$Revision: 2083 $")
68	import GSASIIIO as G2IO
69	import GSASIIgrid as G2gd
70	import GSASIIctrls as G2G
71	import GSASIIplot as G2plt
72	import GSASIIpwd as G2pwd
73	import GSASIIpwdGUI as G2pdG
74	import GSASIIphsGUI as G2phsG
75	import GSASIIimgGUI as G2imG
76	import GSASIIspc as G2spc
77	import GSASIIstrMain as G2stMn
78	import GSASIIstrIO as G2stIO
79	import GSASIImath as G2mth
80	import GSASIImapvars as G2mv
81	import GSASIIobj as G2obj
82	import GSASIIlattice as G2lat
83	import GSASIIlog as log
84
85	__version__ = '0.2.0'
86
87	# PATCH: for Mavericks (OS X 10.9.x), wx produces an annoying warning about LucidaGrandeUI.
88	# In case stderr has been suppressed there, redirect python error output to stdout. Nobody
89	# else should care much about this.
90	sys.stderr = sys.stdout
91
92	def create(parent):
93	return GSASII(parent)
94
95	def SetDefaultDData(dType,histoName,NShkl=0,NDij=0):
96	if dType in ['SXC','SNC']:
97	return {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
98	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
99	'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
100	'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]}],
101	'Flack':[0.0,False]}
102	elif dType == 'SNT':
103	return {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
104	'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
105	'Extinction':['Lorentzian','None', {
106	'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]}]}
107	elif 'P' in dType:
108	return {'Histogram':histoName,'Show':False,'Scale':[1.0,False],
109	'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{},[],0.1],
110	'Size':['isotropic',[1.,1.,1.],[False,False,False],[0,0,1],
111	[1.,1.,1.,0.,0.,0.],6*[False,]],
112	'Mustrain':['isotropic',[1000.0,1000.0,1.0],[False,False,False],[0,0,1],
113	NShkl[0.01,],NShkl[False,]],
114	'HStrain':[NDij[0.0,],NDij[False,]],
115	'Extinction':[0.0,False],'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]}}
116
117	class GSASII(wx.Frame):
118	'''Define the main GSAS-II frame and its associated menu items
119	'''
120	def MenuBinding(self,event):
121	'''Called when a menu is clicked upon; looks up the binding in table
122	'''
123	log.InvokeMenuCommand(event.GetId(),self,event)
124
125	def Bind(self,eventtype,handler,args,*kwargs):
126	'''Override the Bind function so that we can wrap calls that will be logged.
127
128	N.B. This is a bit kludgy. Menu bindings with an id are wrapped and
129	menu bindings with an object and no id are not.
130	'''
131	if eventtype == wx.EVT_MENU and 'id' in kwargs:
132	menulabels = log.SaveMenuCommand(kwargs['id'],self,handler)
133	if menulabels:
134	wx.Frame.Bind(self,eventtype,self.MenuBinding,args,*kwargs)
135	return
136	wx.Frame.Bind(self,eventtype,handler,args,*kwargs)
137
138	def _Add_FileMenuItems(self, parent):
139	item = parent.Append(
140	help='Open a GSAS-II project file (*.gpx)', id=wx.ID_ANY,
141	kind=wx.ITEM_NORMAL,text='&Open project...')
142	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId())
143	item = parent.Append(
144	help='Save project under current name', id=wx.ID_ANY,
145	kind=wx.ITEM_NORMAL,text='&Save project')
146	self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId())
147	item = parent.Append(
148	help='Save current project to new file', id=wx.ID_ANY,
149	kind=wx.ITEM_NORMAL,text='Save project as...')
150	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId())
151	item = parent.Append(
152	help='Create empty new project, saving current is optional', id=wx.ID_ANY,
153	kind=wx.ITEM_NORMAL,text='&New project')
154	self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId())
155	item = parent.Append(
156	help='Exit from GSAS-II', id=wx.ID_ANY,
157	kind=wx.ITEM_NORMAL,text='&Exit')
158	self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId())
159
160	def _Add_DataMenuItems(self,parent):
161	item = parent.Append(
162	help='',id=wx.ID_ANY,
163	kind=wx.ITEM_NORMAL,
164	text='Read image data...')
165	self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId())
166	item = parent.Append(
167	help='',id=wx.ID_ANY,
168	kind=wx.ITEM_NORMAL,
169	text='Read Powder Pattern Peaks...')
170	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId())
171	item = parent.Append(
172	help='',id=wx.ID_ANY,
173	kind=wx.ITEM_NORMAL,
174	text='Sum powder data')
175	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId())
176	item = parent.Append(
177	help='',id=wx.ID_ANY,
178	kind=wx.ITEM_NORMAL,
179	text='Sum image data')
180	self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId())
181	item = parent.Append(
182	help='',id=wx.ID_ANY,
183	kind=wx.ITEM_NORMAL,
184	text='Add new phase')
185	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId())
186	item = parent.Append(
187	help='',id=wx.ID_ANY,
188	kind=wx.ITEM_NORMAL,
189	text='Delete phase')
190	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId())
191	item = parent.Append(
192	help='',id=wx.ID_ANY,
193	kind=wx.ITEM_NORMAL,
194	text='Rename data')
195	self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId())
196	item = parent.Append(
197	help='',id=wx.ID_ANY,
198	kind=wx.ITEM_NORMAL,
199	text='Delete data')
200	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId())
201
202	def _Add_CalculateMenuItems(self,parent):
203	item = parent.Append(help='Make new PDFs from selected powder patterns',
204	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs')
205	self.MakePDF.append(item)
206	# item.Enable(False)
207	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId())
208
209	item = parent.Append(help='View least squares parameters',
210	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms')
211	self.Bind(wx.EVT_MENU, self.ShowLSParms, id=item.GetId())
212
213	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
214	text='&Refine')
215	if len(self.Refine): # extend state for new menus to match main (on mac)
216	state = self.Refine[0].IsEnabled()
217	else:
218	state = False
219	item.Enable(state)
220	self.Refine.append(item)
221	self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
222
223	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
224	text='Sequential refine')
225	if len(self.SeqRefine): # extend state for new menus to match main (on mac)
226	state = self.SeqRefine[0].IsEnabled()
227	else:
228	state = False
229	item.Enable(state)
230	self.SeqRefine.append(item) # save menu obj for use in self.EnableSeqRefineMenu
231	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId())
232
233	def _init_Imports(self):
234	'''import all the G2phase.py & G2sfact.py & G2pwd*.py files that
235	are found in the path
236	'''
237
238	self.ImportPhaseReaderlist = []
239	self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase')
240	self.ImportSfactReaderlist = []
241	self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor')
242	self.ImportPowderReaderlist = []
243	self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data')
244	self.ImportSmallAngleReaderlist = []
245	self._init_Import_routines('sad',self.ImportSmallAngleReaderlist,'SmallAngle_Data')
246	self.ImportImageReaderlist = []
247	self._init_Import_routines('img',self.ImportImageReaderlist,'Images')
248	self.ImportMenuId = {}
249
250	def _init_Import_routines(self,prefix,readerlist,errprefix):
251	'''import all the import readers matching the prefix
252	'''
253	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
254	#pathlist = sys.path[:]
255	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
256	#path2GSAS2 = os.path.join(
257	# os.path.dirname(os.path.realpath(__file__)), # location of this file
258	# 'imports')
259	pathlist = sys.path[:]
260	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
261	if '.' not in pathlist: pathlist.append('.') # insert the directory where G2 is started
262
263	filelist = []
264	for path in pathlist:
265	for filename in glob.iglob(os.path.join(
266	path,
267	"G2"+prefix+"*.py")):
268	filelist.append(filename)
269	#print 'debug: found',filename
270	filelist = sorted(list(set(filelist))) # remove duplicates
271	for filename in filelist:
272	path,rootname = os.path.split(filename)
273	pkg = os.path.splitext(rootname)[0]
274	try:
275	fp = None
276	fp, fppath,desc = imp.find_module(pkg,[path,])
277	pkg = imp.load_module(pkg,fp,fppath,desc)
278	for clss in inspect.getmembers(pkg): # find classes defined in package
279	if clss[0].startswith('_'): continue
280	if inspect.isclass(clss[1]):
281	# check if we have the required methods
282	for m in 'Reader','ExtensionValidator','ContentsValidator':
283	if not hasattr(clss[1],m): break
284	if not callable(getattr(clss[1],m)): break
285	else:
286	reader = clss[1]() # create an import instance
287	readerlist.append(reader)
288	except AttributeError:
289	print 'Import_'+errprefix+': Attribute Error '+str(filename)
290	#except ImportError:
291	# print 'Import_'+errprefix+': Error importing file '+str(filename)
292	except Exception,errmsg:
293	print('\nImport_'+errprefix+': Error importing file '+str(filename))
294	print('Error message: '+str(errmsg)+'\n')
295	if fp: fp.close()
296
297	def EnableSeqRefineMenu(self):
298	'''Enable or disable the sequential refinement menu items based on the
299	contents of the Controls 'Seq Data' item (if present)
300	'''
301	controls = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Controls'))
302	if controls.get('Seq Data'):
303	for i in self.SeqRefine: i.Enable(True)
304	else:
305	for i in self.SeqRefine: i.Enable(False)
306
307	def PreviewFile(self,filename,fp):
308	'confirm we have the right file'
309	rdmsg = 'File '+str(filename)+' begins:\n\n'
310	for i in range(3):
311	rdmsg += fp.readline()
312	rdmsg += '\n\nDo you want to read this file?'
313	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
314	rdmsg = 'File '+str(
315	filename)+' is a binary file. Do you want to read this file?'
316	# it would be better to use something that
317	# would resize better, but this will do for now
318	dlg = wx.MessageDialog(
319	self, rdmsg,
320	'Is this the file you want?',
321	wx.YES_NO \| wx.ICON_QUESTION,
322	)
323	dlg.SetSize((700,300)) # does not resize on Mac
324	result = wx.ID_NO
325	try:
326	result = dlg.ShowModal()
327	finally:
328	dlg.Destroy()
329	if result == wx.ID_NO: return True
330	return False
331
332	def OnImportGeneric(self,reader,readerlist,label,multiple=False,
333	usedRanIdList=[],Preview=True):
334	'''Used for all imports, including Phases, datasets, images...
335
336	Called from :meth:`GSASII.OnImportPhase`, :meth:`GSASII.OnImportImage`,
337	:meth:`GSASII.OnImportSfact`, :meth:`GSASII.OnImportPowder` and
338	:meth:`GSASII.OnImportSmallAngle`
339
340	Uses reader_objects subclassed from :class:`GSASIIIO.ImportPhase`,
341	:class:`GSASIIIO.ImportStructFactor`,
342	:class:`GSASIIIO.ImportPowderData`,
343	:class:`GSASIIIO.ImportSmallAngleData` or
344	:class:`GSASIIIO.ImportImage`.
345	If a specific reader is specified, only that method will be called,
346	but if no reader is specified, every one that is potentially
347	compatible (by file extension) will be tried on the file(s)
348	selected in the Open File dialog.
349
350	:param reader_object reader: This will be a reference to
351	a particular object to be used to read a file or None,
352	if every appropriate reader should be used.
353
354	:param list readerlist: a list of reader objects appropriate for
355	the current read attempt. At present, this will be either
356	self.ImportPhaseReaderlist, self.ImportSfactReaderlist
357	self.ImportPowderReaderlist or self.ImportImageReaderlist
358	(defined in _init_Imports from the files found in the path),
359	but in theory this list could be tailored.
360	Used only when reader is None.
361
362	:param str label: string to place on the open file dialog:
363	Open `label` input file
364
365	:param bool multiple: True if multiple files can be selected
366	in the file dialog. False is default. At present True is used
367	only for reading of powder data.
368
369	:param list usedRanIdList: an optional list of random Ids that
370	have been used and should not be reused
371
372	:param bool Preview: indicates if a preview of the file should
373	be shown. Default is True, but set to False for image files
374	which are all binary.
375
376	:returns: a list of reader objects (rd_list) that were able
377	to read the specified file(s). This list may be empty.
378	'''
379	self.lastimport = ''
380	self.zipfile = None
381	singlereader = True
382	if reader is None:
383	singlereader = False
384	multiple = False
385	#print "use all formats"
386	choices = "any file (.)\|."
387	choices += "\|zip archive (.zip)\|*.zip"
388	extdict = {}
389	# compile a list of allowed extensions
390	for rd in readerlist:
391	fmt = rd.formatName
392	for extn in rd.extensionlist:
393	if not extdict.get(extn): extdict[extn] = []
394	extdict[extn] += [fmt,]
395	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
396	fmt = ''
397	for f in extdict[extn]:
398	if fmt != "": fmt += ', '
399	fmt += f
400	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
401	else:
402	readerlist = [reader,]
403	# compile a list of allowed extensions
404	choices = reader.formatName + " file ("
405	w = ""
406	for extn in reader.extensionlist:
407	if w != "": w += ";"
408	w += "*" + extn
409	choices += w + ")\|" + w
410	choices += "\|zip archive (.zip)\|*.zip"
411	if not reader.strictExtension:
412	choices += "\|any file (.)\|."
413	# get the file(s) (probably should remove wx.CHANGE_DIR here)
414	if multiple:
415	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
416	else:
417	mode = style=wx.OPEN \| wx.CHANGE_DIR
418	filelist = self.GetImportFile(message="Choose "+label+" input file",
419	defaultFile="",wildcard=choices, style=mode)
420	rd_list = []
421	filelist1 = []
422	for filename in filelist:
423	# is this a zip file?
424	if os.path.splitext(filename)[1].lower() == '.zip':
425	extractedfiles = G2IO.ExtractFileFromZip(
426	filename,parent=self,
427	multipleselect=True)
428	if extractedfiles is None: continue # error or Cancel
429	if extractedfiles != filename:
430	self.zipfile = filename # save zip name
431	filelist1 += extractedfiles
432	continue
433	filelist1.append(filename)
434	filelist = filelist1
435	for filename in filelist:
436	# is this a zip file?
437	if os.path.splitext(filename)[1].lower() == '.zip':
438	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
439	if extractedfile is None: continue # error or Cancel
440	if extractedfile != filename:
441	filename,self.zipfile = extractedfile,filename # now use the file that was created
442	# determine which formats are compatible with this file
443	primaryReaders = []
444	secondaryReaders = []
445	for rd in readerlist:
446	flag = rd.ExtensionValidator(filename)
447	if flag is None:
448	secondaryReaders.append(rd)
449	elif flag:
450	primaryReaders.append(rd)
451	if len(secondaryReaders) + len(primaryReaders) == 0 and reader:
452	self.ErrorDialog('Not supported','The selected reader cannot read file '+filename)
453	return []
454	elif len(secondaryReaders) + len(primaryReaders) == 0:
455	self.ErrorDialog('No Format','No matching format for file '+filename)
456	return []
457
458	fp = None
459	msg = ''
460	fp = open(filename,'Ur')
461	if len(filelist) == 1 and Preview:
462	if self.PreviewFile(filename,fp): return []
463	self.lastimport = filename # this is probably not what I want to do -- it saves only the
464	# last name in a series. See rd.readfilename for a better name.
465
466	# try the file first with Readers that specify the
467	# file's extension and later with ones that merely allow it
468	errorReport = ''
469	for rd in primaryReaders+secondaryReaders:
470	rd.ReInitialize() # purge anything from a previous read
471	fp.seek(0) # rewind
472	rd.errors = "" # clear out any old errors
473	if not rd.ContentsValidator(fp): # rejected on cursory check
474	errorReport += "\n "+rd.formatName + ' validator error'
475	if rd.errors:
476	errorReport += ': '+rd.errors
477	continue
478	repeat = True
479	rdbuffer = {} # create temporary storage for file reader
480	block = 0
481	while repeat: # loop if the reader asks for another pass on the file
482	block += 1
483	repeat = False
484	fp.seek(0) # rewind
485	rd.objname = os.path.basename(filename)
486	flag = False
487	if GSASIIpath.GetConfigValue('debug'):
488	flag = rd.Reader(filename,fp,self,
489	buffer=rdbuffer,
490	blocknum=block,
491	usedRanIdList=usedRanIdList,
492	)
493	else:
494	try:
495	flag = rd.Reader(filename,fp,self,
496	buffer=rdbuffer,
497	blocknum=block,
498	usedRanIdList=usedRanIdList,
499	)
500	except rd.ImportException as detail:
501	rd.errors += "\n Read exception: "+str(detail)
502	except Exception as detail:
503	import traceback
504	rd.errors += "\n Unhandled read exception: "+str(detail)
505	rd.errors += "\n Traceback info:\n"+str(traceback.format_exc())
506	if flag: # this read succeeded
507	rd.readfilename = filename
508	rd_list.append(copy.deepcopy(rd)) # save the result before it is written over
509	if rd.repeat:
510	repeat = True
511	continue
512	errorReport += '\n'+rd.formatName + ' read error'
513	if rd.errors:
514	errorReport += ': '+rd.errors
515	if rd_list: # read succeeded, was there a warning or any errors?
516	if rd.warnings:
517	self.ErrorDialog('Read Warning','The '+ rd.formatName+
518	' reader reported a warning message:\n\n'+
519	rd.warnings)
520	break # success in reading, try no further
521	else:
522	if singlereader:
523	self.ErrorDialog('Read Error','The '+ rd.formatName+
524	' reader was not able to read file '+filename+msg+
525	'\n\nError message(s):\n'+errorReport
526	)
527	else:
528	self.ErrorDialog('Read Error','No reader was able to read file '+filename+msg+
529	'\n\nError messages:\n'+errorReport
530	)
531	if fp: fp.close()
532	return rd_list
533
534	def _Add_ImportMenu_Phase(self,parent):
535	'''configure the Import Phase menus accord to the readers found in _init_Imports
536	'''
537	submenu = wx.Menu()
538	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
539	submenu, help='Import phase data')
540	for reader in self.ImportPhaseReaderlist:
541	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
542	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
543	self.ImportMenuId[item.GetId()] = reader
544	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
545	item = submenu.Append(wx.ID_ANY,
546	help='Import phase data, use file to try to determine format',
547	kind=wx.ITEM_NORMAL,
548	text='guess format from file')
549	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
550
551	def GetImportFile(self, message, defaultDir="", defaultFile="", style=wx.OPEN,
552	args, *kwargs):
553	'''Defines a customized dialog that gets gets files from the appropriate
554	Import directory (unless overridden with defaultDir). The default
555	import directory is found in self.ImportDir, which will be set to
556	the location of the (first) file entered in this dialog.
557
558	:returns: a list of files or an empty list
559	'''
560	dlg = wx.FileDialog(self, message, defaultDir, defaultFile, *args,
561	style=style, **kwargs)
562	if not defaultDir and self.ImportDir:
563	dlg.SetDirectory(self.ImportDir)
564	try:
565	if dlg.ShowModal() == wx.ID_OK:
566	if style & wx.MULTIPLE:
567	filelist = dlg.GetPaths()
568	if len(filelist) == 0: return []
569	else:
570	filelist = [dlg.GetPath(),]
571	# not sure if we want to do this (why use wx.CHANGE_DIR?)
572	if style & wx.CHANGE_DIR: # to get Mac/Linux to change directory like windows!
573	os.chdir(dlg.GetDirectory())
574	if not defaultDir and self.ImportDir: # if we are using a default and
575	# user moved, save the new location
576	self.ImportDir = os.path.split(filelist[0])[0]
577	#print 'default moved to',self.ImportDir
578	else: # cancel was pressed
579	return []
580	finally:
581	dlg.Destroy()
582	return filelist
583
584	def OnImportPhase(self,event):
585	'''Called in response to an Import/Phase/... menu item
586	to read phase information.
587	dict self.ImportMenuId is used to look up the specific
588	reader item associated with the menu item, which will be
589	None for the last menu item, which is the "guess" option
590	where all appropriate formats will be tried.
591	'''
592	# look up which format was requested
593	reqrdr = self.ImportMenuId.get(event.GetId())
594
595	# make a list of phase names, ranId's and the histograms used in those phases
596	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
597	phaseNameList = usedHistograms.keys() # phase names in use
598	usedHKLFhists = [] # used single-crystal histograms
599	for p in usedHistograms:
600	for h in usedHistograms[p]:
601	if h.startswith('HKLF ') and h not in usedHKLFhists:
602	usedHKLFhists.append(h)
603	rdlist = self.OnImportGeneric(reqrdr,
604	self.ImportPhaseReaderlist,
605	'phase',usedRanIdList=phaseRIdList)
606	if len(rdlist) == 0: return
607	# for now rdlist is only expected to have one element
608	# but below will allow multiple phases to be imported
609	# if ever the import routines ever implement multiple phase reads.
610	self.CheckNotebook()
611	newPhaseList = []
612	for rd in rdlist:
613	PhaseName = ''
614	dlg = wx.TextEntryDialog( # allow editing of phase name
615	self, 'Enter the name for the new phase',
616	'Edit phase name', rd.Phase['General']['Name'],
617	style=wx.OK)
618	while PhaseName == '':
619	dlg.CenterOnParent()
620	if dlg.ShowModal() == wx.ID_OK:
621	PhaseName = dlg.GetValue().strip()
622	else:
623	dlg.Destroy()
624	return
625	dlg.Destroy()
626	# make new phase names unique
627	rd.Phase['General']['Name'] = G2obj.MakeUniqueLabel(PhaseName,phaseNameList)
628	PhaseName = rd.Phase['General']['Name'][:]
629	newPhaseList.append(PhaseName)
630	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
631	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
632	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
633	else:
634	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
635	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
636	self.PatternTree.SetItemPyData(psub,rd.Phase)
637	self.PatternTree.Expand(self.root) # make sure phases are seen
638	self.PatternTree.Expand(sub)
639	self.PatternTree.Expand(psub)
640	self.PatternTree.SelectItem(psub) # show the page to complete the initialization (yuk!)
641	wx.Yield() # make sure call of GSASII.OnPatternTreeSelChanged happens before we go on
642
643	if rd.Constraints:
644	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints') # was created in CheckNotebook if needed
645	Constraints = self.PatternTree.GetItemPyData(sub)
646	# TODO: make sure that NEWVAR names are unique here?
647	for i in rd.Constraints:
648	if type(i) is dict:
649	#for j in i: print j,' --> ',i[j]
650	if '_Explain' not in Constraints: Constraints['_Explain'] = {}
651	Constraints['_Explain'].update(i)
652	continue
653	Constraints['Phase'].append(i)
654	if not newPhaseList: return # somehow, no new phases
655	# get a list of existing histograms
656	PWDRlist = []
657	HKLFlist = []
658	if self.PatternTree.GetCount():
659	item, cookie = self.PatternTree.GetFirstChild(self.root)
660	while item:
661	name = self.PatternTree.GetItemText(item)
662	if name.startswith('PWDR ') and name not in PWDRlist:
663	PWDRlist.append(name)
664	if name.startswith('HKLF ') and name not in HKLFlist:
665	HKLFlist.append(name)
666	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
667	TextList = PWDRlist + HKLFlist
668	if not len(TextList): return # no data loaded yet
669	header = 'Select histogram(s) to add to new phase(s):'
670	for phaseName in newPhaseList:
671	header += '\n '+str(phaseName)
672
673	notOK = True
674	while notOK:
675	result = G2G.ItemSelector(TextList,self,header,header='Add histogram(s)',multiple=True)
676	if not result: return
677	# check that selected single crystal histograms are not already in use!
678	used = [TextList[i] for i in result if TextList[i] in usedHKLFhists]
679	#for i in result:
680	# if TextList[i] in usedHKLFhists: used.append(TextList[i])
681	if used:
682	msg = 'The following single crystal histogram(s) are already in use'
683	for i in used:
684	msg += '\n '+str(i)
685	msg += '\nAre you sure you want to add them to this phase? '
686	msg += 'Associating a single crystal dataset to >1 histogram is usually an error, '
687	msg += 'so No is suggested here.'
688	if self.ErrorDialog('Likely error',msg,self,wtype=wx.YES_NO) == wx.ID_YES: notOK = False
689	else:
690	notOK = False
691	# connect new phases to histograms
692	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
693	if not sub:
694	raise Exception('ERROR -- why are there no phases here?')
695	wx.BeginBusyCursor()
696	item, cookie = self.PatternTree.GetFirstChild(sub)
697	while item: # loop over (new) phases
698	phaseName = self.PatternTree.GetItemText(item)
699	data = self.PatternTree.GetItemPyData(item)
700	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
701	if phaseName not in newPhaseList: continue
702	generalData = data['General']
703	SGData = generalData['SGData']
704	Super = generalData.get('Super',0)
705	SuperVec = []
706	if Super:
707	SuperVec = np.array(generalData['SuperVec'][0])
708	UseList = data['Histograms']
709	NShkl = len(G2spc.MustrainNames(SGData))
710	NDij = len(G2spc.HStrainNames(SGData))
711	for i in result:
712	histoName = TextList[i]
713	if histoName in HKLFlist:
714	#redo UpdateHKLFdata(histoName) here:
715	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
716	refDict,reflData = self.PatternTree.GetItemPyData(Id)
717	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
718	Super = reflData.get('Super',0)
719	for iref,ref in enumerate(reflData['RefList']):
720	hkl = ref[:3]
721	if Super:
722	H = list(hkl+SuperVec*ref[3])
723	else:
724	H = hkl
725	ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
726	iabsnt = G2spc.GenHKLf(H,SGData)[0]
727	if iabsnt: #flag space gp. absences
728	if Super:
729	if not ref[2+Super]:
730	ref[3+Super] = 0
731	else:
732	ref[3+Super] = 1 #twin id?
733	else:
734	ref[3] = 0
735	UseList[histoName] = SetDefaultDData(reflData['Type'],histoName)
736	elif histoName in PWDRlist:
737	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
738	refList = self.PatternTree.GetItemPyData(
739	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
740	refList[generalData['Name']] = {}
741	UseList[histoName] = SetDefaultDData('PWDR',histoName,NShkl=NShkl,NDij=NDij)
742	else:
743	raise Exception('Unexpected histogram '+str(histoName))
744	wx.EndBusyCursor()
745	return # success
746
747	def _Add_ImportMenu_Image(self,parent):
748	'''configure the Import Image menus accord to the readers found in _init_Imports
749	'''
750	submenu = wx.Menu()
751	item = parent.AppendMenu(wx.ID_ANY, 'Image',
752	submenu, help='Import image file')
753	for reader in self.ImportImageReaderlist:
754	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
755	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
756	self.ImportMenuId[item.GetId()] = reader
757	self.Bind(wx.EVT_MENU, self.OnImportImage, id=item.GetId())
758	item = submenu.Append(wx.ID_ANY,
759	help='Import image data, use file to try to determine format',
760	kind=wx.ITEM_NORMAL,
761	text='guess format from file')
762	self.Bind(wx.EVT_MENU, self.OnImportImage, id=item.GetId())
763
764	def OnImportImage(self,event):
765	'''Called in response to an Import/Image/... menu item
766	to read an image from a file. Like all the other imports,
767	dict self.ImportMenuId is used to look up the specific
768	reader item associated with the menu item, which will be
769	None for the last menu item, which is the "guess" option
770	where all appropriate formats will be tried.
771
772	A reader object is filled each time an image is read.
773	'''
774	# look up which format was requested
775	reqrdr = self.ImportMenuId.get(event.GetId())
776	rdlist = self.OnImportGeneric(reqrdr,
777	self.ImportImageReaderlist,
778	'image',multiple=True,Preview=False)
779	if not rdlist: return
780	first = True
781	for rd in rdlist:
782	if first:
783	first = False
784	self.CheckNotebook()
785	rd.Data['ImageTag'] = rd.repeatcount
786	G2IO.LoadImage2Tree(rd.readfilename,self,rd.Comments,rd.Data,rd.Npix,rd.Image)
787	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,self.Image,'Image Controls')) #show last image to have beeen read
788
789	def _Add_ImportMenu_Sfact(self,parent):
790	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
791	'''
792	submenu = wx.Menu()
793	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
794	submenu, help='Import Structure Factor data')
795	for reader in self.ImportSfactReaderlist:
796	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
797	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
798	self.ImportMenuId[item.GetId()] = reader
799	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
800	item = submenu.Append(wx.ID_ANY,
801	help='Import Structure Factor, use file to try to determine format',
802	kind=wx.ITEM_NORMAL,
803	text='guess format from file')
804	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
805
806	def OnImportSfact(self,event):
807	'''Called in response to an Import/Structure Factor/... menu item
808	to read single crystal datasets.
809	dict self.ImportMenuId is used to look up the specific
810	reader item associated with the menu item, which will be
811	None for the last menu item, which is the "guess" option
812	where all appropriate formats will be tried.
813	'''
814	# get a list of existing histograms
815	HKLFlist = []
816	if self.PatternTree.GetCount():
817	item, cookie = self.PatternTree.GetFirstChild(self.root)
818	while item:
819	name = self.PatternTree.GetItemText(item)
820	if name.startswith('HKLF ') and name not in HKLFlist:
821	HKLFlist.append(name)
822	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
823	# look up which format was requested
824	reqrdr = self.ImportMenuId.get(event.GetId())
825	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
826	'Structure Factor',multiple=True)
827	if len(rdlist) == 0: return
828	self.CheckNotebook()
829	newHistList = []
830	for rd in rdlist:
831	HistName = rd.objname
832	if len(rdlist) <= 2:
833	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
834	self, 'Enter the name for the new Structure Factor',
835	'Edit Structure Factor name', HistName,
836	style=wx.OK)
837	dlg.CenterOnParent()
838	if dlg.ShowModal() == wx.ID_OK:
839	HistName = dlg.GetValue()
840	dlg.Destroy()
841	HistName = 'HKLF '+HistName
842	# make new histogram names unique
843	if len(rd.Banks):
844	for Bank in rd.Banks:
845	valuesdict = {'wtFactor':1.0,'Dummy':False,'ranId':ran.randint(0,sys.maxint),}
846	HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist)
847	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
848	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
849	if not Bank['RefDict'].get('FF'):
850	Bank['RefDict']['FF'] = {}
851	self.PatternTree.SetItemPyData(Id,[valuesdict,Bank['RefDict']])
852	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
853	self.PatternTree.SetItemPyData(Sub,copy.copy(rd.Parameters))
854	self.PatternTree.SetItemPyData(
855	self.PatternTree.AppendItem(Id,text='Reflection List'),{}) #dummy entry for GUI use
856	newHistList.append(HistName)
857	else:
858	valuesdict = {'wtFactor':1.0,'Dummy':False,'ranId':ran.randint(0,sys.maxint),}
859	HistName = G2obj.MakeUniqueLabel(HistName,HKLFlist)
860	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
861	if not rd.RefDict.get('FF'):
862	rd.RefDict['FF'] = {}
863	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
864	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict])
865	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
866	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
867	self.PatternTree.SetItemPyData(
868	self.PatternTree.AppendItem(Id,text='Reflection List'),{}) #dummy entry for GUI use
869	newHistList.append(HistName)
870
871	self.PatternTree.SelectItem(Id)
872	self.PatternTree.Expand(Id)
873	self.Sngl = True
874
875	if not newHistList: return # somehow, no new histograms
876	# make a list of phase names
877	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
878	phaseNameList = usedHistograms.keys() # phase names in use
879	if not phaseNameList: return # no phases yet, nothing to do
880	header = 'Select phase(s) to add the new\nsingle crystal dataset(s) to:'
881	for Name in newHistList:
882	header += '\n '+str(Name)
883	result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
884	if not result: return
885	# connect new phases to histograms
886	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
887	if not sub:
888	raise Exception('ERROR -- why are there no phases here?')
889	wx.BeginBusyCursor()
890	item, cookie = self.PatternTree.GetFirstChild(sub)
891	iph = -1
892	while item: # loop over (new) phases
893	iph += 1
894	phaseName = self.PatternTree.GetItemText(item)
895	data = self.PatternTree.GetItemPyData(item)
896	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
897	if iph not in result: continue
898	generalData = data['General']
899	SGData = generalData['SGData']
900	Super = generalData.get('Super',0)
901	SuperVec = []
902	if Super:
903	SuperVec = np.array(generalData['SuperVec'][0])
904	UseList = data['Histograms']
905	for histoName in newHistList:
906	#redo UpdateHKLFdata(histoName) here:
907	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
908	refDict,reflData = self.PatternTree.GetItemPyData(Id)
909	UseList[histoName] = SetDefaultDData(reflData['Type'],histoName)
910	G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
911	if 'TwMax' in reflData: #nonmerohedral twins present
912	UseList[histoName]['Twins'] = []
913	for iT in range(reflData['TwMax'][0]+1):
914	if iT in reflData['TwMax'][1]:
915	UseList[histoName]['Twins'].append([False,0.0])
916	else:
917	UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,reflData['TwMax'][0]]])
918	else: #no nonmerohedral twins
919	UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],]
920	for iref,ref in enumerate(reflData['RefList']):
921	hkl = ref[:3]
922	if Super:
923	H = list(hkl+SuperVec*ref[3])
924	else:
925	H = hkl
926	ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
927	iabsnt,mul,Uniq,phi = G2spc.GenHKLf(H,SGData)
928	if iabsnt: #flag space gp. absences
929	if Super:
930	if not ref[2+Super]:
931	ref[3+Super] = 0
932	else:
933	ref[3+Super] = 1 #twin id?
934	else:
935	ref[3] = 0
936	wx.EndBusyCursor()
937
938	return # success
939
940	def _Add_ImportMenu_powder(self,parent):
941	'''configure the Powder Data menus accord to the readers found in _init_Imports
942	'''
943	submenu = wx.Menu()
944	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
945	submenu, help='Import Powder data')
946	for reader in self.ImportPowderReaderlist:
947	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
948	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
949	self.ImportMenuId[item.GetId()] = reader
950	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
951	item = submenu.Append(wx.ID_ANY,
952	help='Import powder data, use file to try to determine format',
953	kind=wx.ITEM_NORMAL,text='guess format from file')
954	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
955	submenu.AppendSeparator()
956	item = submenu.Append(wx.ID_ANY,
957	help='Create a powder data set entry that will be simulated',
958	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
959	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
960
961	def OpenPowderInstprm(self,instfile):
962	'''Read a GSAS-II (new) instrument parameter file
963
964	:param str instfile: name of instrument parameter file
965
966	'''
967	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
968	return None
969	if not os.path.exists(instfile): # no such file
970	return None
971	File = open(instfile,'r')
972	lines = File.readlines()
973	File.close()
974	return lines
975
976	def ReadPowderInstprm(self,instLines):
977	'''Read lines from a GSAS-II (new) instrument parameter file
978
979	:param list instLines: strings from GSAS-II parameter file; can be concatenated with ';'
980
981	'''
982	if not instLines[0].startswith('#GSAS-II'): # not a valid file
983	return None
984	newItems = []
985	newVals = []
986	for S in instLines:
987	if S[0] == '#':
988	continue
989	S = S.replace(' ','')
990	SS = S[:-1].split(';')
991	for s in SS:
992	[item,val] = s.split(':')
993	newItems.append(item)
994	try:
995	newVals.append(float(val))
996	except ValueError:
997	newVals.append(val)
998	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
999
1000	def ReadPowderIparm(self,instfile,bank,databanks,rd):
1001	'''Read a GSAS (old) instrument parameter file
1002
1003	:param str instfile: name of instrument parameter file
1004
1005	:param int bank: the bank number read in the raw data file
1006
1007	:param int databanks: the number of banks in the raw data file.
1008	If the number of banks in the data and instrument parameter files
1009	agree, then the sets of banks are assumed to match up and bank
1010	is used to select the instrument parameter file. If not, the user
1011	is asked to make a selection.
1012
1013	:param obj rd: the raw data (histogram) data object. This
1014	sets rd.instbank.
1015
1016	'''
1017	if not os.path.exists(instfile): # no such file
1018	return {}
1019	fp = 0
1020	try:
1021	fp = open(instfile,'Ur')
1022	Iparm = {}
1023	for S in fp:
1024	if '#' in S[0]:
1025	continue
1026	Iparm[S[:12]] = S[12:-1]
1027	except IOError:
1028	print('Error reading file:'+str(instfile))
1029	if fp:
1030	fp.close()
1031
1032	ibanks = int(Iparm.get('INS BANK ','1').strip())
1033	hType = Iparm['INS HTYPE '].strip()
1034	if ibanks == 1: # there is only one bank here, return it
1035	rd.instbank = 1
1036	return Iparm
1037	if 'PNT' in hType:
1038	rd.instbank = bank
1039	elif ibanks != databanks:
1040	# number of banks in data and prm file not not agree, need a
1041	# choice from a human here
1042	choices = []
1043	for i in range(1,1+ibanks):
1044	choices.append('Bank '+str(i))
1045	bank = rd.BlockSelector(
1046	choices, self,
1047	title='Select an instrument parameter bank for '+
1048	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
1049	'\nOr use Cancel to select from the default parameter sets',
1050	header='Block Selector')
1051	if bank is None: return {}
1052	# pull out requested bank # bank from the data, and change the bank to 1
1053	IparmS = {}
1054	for key in Iparm:
1055	if 'INS' in key[:3]: #skip around rubbish lines in some old iparm files
1056	if key[4:6] == " ":
1057	IparmS[key] = Iparm[key]
1058	elif int(key[4:6].strip()) == bank:
1059	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
1060	rd.instbank = bank
1061	return IparmS
1062
1063	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
1064	'''Open and read an instrument parameter file for a data file
1065	Returns the list of parameters used in the data tree
1066
1067	:param obj rd: the raw data (histogram) data object.
1068
1069	:param str prevIparm: not used
1070
1071	:param str lastIparmfile: Name of last instrument parameter
1072	file that was read, or a empty string.
1073
1074	:param str lastdatafile: Name of last data file that was read.
1075
1076	:returns: a list of two dicts, the first containing instrument parameters
1077	and the second used for TOf lookup tables for profile coeff.
1078
1079	'''
1080	def SetPowderInstParms(Iparm, rd):
1081	'''extracts values from instrument parameters in rd.instdict
1082	or in array Iparm.
1083	Create and return the contents of the instrument parameter tree entry.
1084	'''
1085	Irads = {0:' ',1:'CrKa',2:'FeKa',3:'CuKa',4:'MoKa',5:'AgKa',6:'TiKa',7:'CoKa'}
1086	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
1087	# override inst values with values read from data file
1088	Bank = rd.powderentry[2] #should be used in multibank iparm files
1089	if rd.instdict.get('type'):
1090	DataType = rd.instdict.get('type')
1091	data = [DataType,]
1092	instname = Iparm.get('INS 1INAME ')
1093	irad = int(Iparm.get('INS 1 IRAD ','0'))
1094	if instname:
1095	rd.Sample['InstrName'] = instname.strip()
1096	if 'C' in DataType:
1097	wave1 = None
1098	wave2 = 0.0
1099	if rd.instdict.get('wave'):
1100	wl = rd.instdict.get('wave')
1101	wave1 = wl[0]
1102	if len(wl) > 1: wave2 = wl[1]
1103	s = Iparm['INS 1 ICONS']
1104	if not wave1:
1105	wave1 = G2IO.sfloat(s[:10])
1106	wave2 = G2IO.sfloat(s[10:20])
1107	v = (wave1,wave2,
1108	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
1109	if not v[1]:
1110	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
1111	v = (v[0],v[2],v[4])
1112	codes = [0,0,0,0]
1113	else:
1114	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
1115	codes = [0,0,0,0,0,0]
1116	data.extend(v)
1117	if 'INS 1PRCF ' in Iparm:
1118	v1 = Iparm['INS 1PRCF '].split()
1119	v = Iparm['INS 1PRCF 1'].split()
1120	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
1121	azm = float(Iparm.get('INS 1DETAZM','0.0'))
1122	v = Iparm['INS 1PRCF 2'].split()
1123	if v1[0] == 3:
1124	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
1125	else:
1126	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
1127	else:
1128	v1 = Iparm['INS 1PRCF1 '].split()
1129	v = Iparm['INS 1PRCF11'].split()
1130	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
1131	azm = float(Iparm.get('INS 1DETAZM','0.0'))
1132	v = Iparm['INS 1PRCF12'].split()
1133	if v1[0] == 3:
1134	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
1135	else:
1136	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
1137	codes.extend([0,0,0,0,0,0,0])
1138	Iparm1 = G2IO.makeInstDict(names,data,codes)
1139	Iparm1['Source'] = [Irads[irad],Irads[irad]]
1140	Iparm1['Bank'] = [Bank,Bank,0]
1141	return [Iparm1,{}]
1142	elif 'T' in DataType:
1143	names = ['Type','fltPath','2-theta','difC','difA', 'difB','Zero','alpha','beta-0','beta-1',
1144	'beta-q','sig-0','sig-1','sig-2','sig-q', 'X','Y','Azimuth',]
1145	codes = [0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, 0,0,0,]
1146	azm = 0.
1147	if 'INS 1DETAZM' in Iparm:
1148	azm = float(Iparm['INS 1DETAZM'])
1149	s = Iparm['INS FPATH1'].split()
1150	fltPath0 = G2IO.sfloat(s[0])
1151	s = Iparm['INS 1BNKPAR'].split()
1152	fltPath1 = G2IO.sfloat(s[0])
1153	data.extend([fltPath0+fltPath1,]) #Flight path source-sample-detector
1154	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
1155	s = Iparm['INS 1 ICONS'].split()
1156	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,G2IO.sfloat(s[2])]) #difC,difA,difB,Zero
1157	if 'INS 1PRCF ' in Iparm:
1158	s = Iparm['INS 1PRCF '].split()
1159	pfType = int(s[0])
1160	s = Iparm['INS 1PRCF 1'].split()
1161	if abs(pfType) == 1:
1162	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) #alpha, beta-0, beta-1
1163	s = Iparm['INS 1PRCF 2'].split()
1164	data.extend([0.0,0.0,G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1165	elif abs(pfType) in [3,4,5]:
1166	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #alpha, beta-0, beta-1
1167	if abs(pfType) == 4:
1168	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1169	else:
1170	s = Iparm['INS 1PRCF 2'].split()
1171	data.extend([0.0,0.0,G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1172	else:
1173	s = Iparm['INS 1PRCF1 '].split()
1174	pfType = int(s[0])
1175	s = Iparm['INS 1PRCF11'].split()
1176	if abs(pfType) == 1:
1177	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) #alpha, beta-0, beta-1
1178	s = Iparm['INS 1PRCF12'].split()
1179	data.extend([0.0,0.0,G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1180	elif abs(pfType) in [3,4,5]:
1181	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #alpha, beta-0, beta-1
1182	if abs(pfType) == 4:
1183	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1184	else:
1185	s = Iparm['INS 1PRCF12'].split()
1186	data.extend([0.0,0.0,G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) #beta-q, sig-0, sig-1, sig-2, sig-q, X, Y
1187	Inst1 = G2IO.makeInstDict(names,data,codes)
1188	Iparm1['Bank'] = [Bank,Bank,0]
1189	Inst2 = {}
1190	if pfType < 0:
1191	Ipab = 'INS 1PAB'+str(-pfType)
1192	Npab = int(Iparm[Ipab+' '].strip())
1193	Inst2['Pdabc'] = []
1194	for i in range(Npab):
1195	k = Ipab+str(i+1).rjust(2)
1196	s = Iparm[k].split()
1197	Inst2['Pdabc'].append([float(t) for t in s])
1198	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
1199	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
1200	if 'INS 1I ITYP' in Iparm:
1201	s = Iparm['INS 1I ITYP'].split()
1202	Ityp = int(s[0])
1203	Tminmax = [float(s[1])1000.,float(s[2])1000.]
1204	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
1205	if Ityp in [1,2,4]:
1206	Inst2['Itype'] = Itypes[Ityp-1]
1207	Inst2['Tminmax'] = Tminmax
1208	Icoeff = []
1209	Iesd = []
1210	Icovar = []
1211	for i in range(3):
1212	s = Iparm['INS 1ICOFF'+str(i+1)].split()
1213	Icoeff += [float(S) for S in s]
1214	s = Iparm['INS 1IECOF'+str(i+1)].split()
1215	Iesd += [float(S) for S in s]
1216	NT = 10
1217	for i in range(8):
1218	s = Iparm['INS 1IECOR'+str(i+1)]
1219	if i == 7:
1220	NT = 8
1221	Icovar += [float(s[6j:6j+6]) for j in range(NT)]
1222	Inst2['Icoeff'] = Icoeff
1223	Inst2['Iesd'] = Iesd
1224	Inst2['Icovar'] = Icovar
1225	return [Inst1,Inst2]
1226
1227	# stuff we might need from the reader
1228	filename = rd.powderentry[0]
1229	bank = rd.powderentry[2]
1230	numbanks = rd.numbanks
1231	# is there an instrument parameter file defined for the current data set?
1232	# or if this is a read on a set of set of files, use the last one again
1233	#if rd.instparm or (lastdatafile == filename and lastIparmfile):
1234	if rd.instparm or lastIparmfile:
1235	if rd.instparm:
1236	instfile = os.path.join(os.path.split(filename)[0],
1237	rd.instparm)
1238	else:
1239	# for multiple reads of one data file, reuse the inst parm file
1240	instfile = lastIparmfile
1241	if os.path.exists(instfile):
1242	#print 'debug: try read',instfile
1243	Lines = self.OpenPowderInstprm(instfile)
1244	instParmList = None
1245	if Lines is not None:
1246	instParmList = self.ReadPowderInstprm(Lines)
1247	if instParmList is not None:
1248	rd.instfile = instfile
1249	rd.instmsg = 'GSAS-II file '+instfile
1250	return instParmList
1251	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1252	if Iparm:
1253	#print 'debug: success'
1254	rd.instfile = instfile
1255	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1256	return SetPowderInstParms(Iparm,rd)
1257	else:
1258	self.ErrorDialog('Open Error','Error opening instrument parameter file '
1259	+str(instfile)+' requested by file '+ filename)
1260	# is there an instrument parameter file matching the current file
1261	# with extension .inst or .prm? If so read it
1262	basename = os.path.splitext(filename)[0]
1263	for ext in '.instprm','.prm','.inst','.ins':
1264	instfile = basename + ext
1265	Lines = self.OpenPowderInstprm(instfile)
1266	instParmList = None
1267	if Lines is not None:
1268	instParmList = self.ReadPowderInstprm(Lines)
1269	if instParmList is not None:
1270	rd.instfile = instfile
1271	rd.instmsg = 'GSAS-II file '+instfile
1272	return instParmList
1273	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1274	if Iparm:
1275	#print 'debug: success'
1276	rd.instfile = instfile
1277	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1278	return SetPowderInstParms(Iparm,rd)
1279	else:
1280	#print 'debug: open/read failed',instfile
1281	pass # fail silently
1282
1283	# did we read the data file from a zip? If so, look there for a
1284	# instrument parameter file
1285	if self.zipfile:
1286	for ext in '.instprm','.prm','.inst','.ins':
1287	instfile = G2IO.ExtractFileFromZip(
1288	self.zipfile,
1289	selection=os.path.split(basename + ext)[1],
1290	parent=self)
1291	if instfile is not None and instfile != self.zipfile:
1292	print 'debug:',instfile,'created from ',self.zipfile
1293	Lines = self.OpenPowderInstprm(instfile)
1294	instParmList = None
1295	if Lines is not None:
1296	instParmList = self.ReadPowderInstprm(Lines)
1297	if instParmList is not None:
1298	rd.instfile = instfile
1299	rd.instmsg = 'GSAS-II file '+instfile
1300	return instParmList
1301	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1302	if Iparm:
1303	rd.instfile = instfile
1304	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1305	return SetPowderInstParms(Iparm,rd)
1306	else:
1307	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
1308	pass # fail silently
1309
1310	while True: # loop until we get a file that works or we get a cancel
1311	instfile = ''
1312	dlg = wx.FileDialog(
1313	self,
1314	'Choose inst. param file for "'
1315	+rd.idstring
1316	+'" (or Cancel for default)',
1317	'.', '',
1318	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
1319	'GSAS-II iparm file (.instprm)\|.instprm\|'
1320	'All files (.)\|.',
1321	wx.OPEN\|wx.CHANGE_DIR)
1322	if os.path.exists(lastIparmfile):
1323	dlg.SetFilename(lastIparmfile)
1324	if dlg.ShowModal() == wx.ID_OK:
1325	instfile = dlg.GetPath()
1326	dlg.Destroy()
1327	if not instfile: break
1328	Lines = self.OpenPowderInstprm(instfile)
1329	instParmList = None
1330	if Lines is not None:
1331	instParmList = self.ReadPowderInstprm(Lines)
1332	if instParmList is not None:
1333	rd.instfile = instfile
1334	rd.instmsg = 'GSAS-II file '+instfile
1335	return instParmList
1336	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
1337	if Iparm:
1338	#print 'debug: success with',instfile
1339	rd.instfile = instfile
1340	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
1341	return SetPowderInstParms(Iparm,rd)
1342	else:
1343	self.ErrorDialog('Read Error',
1344	'Error opening/reading file '+str(instfile))
1345
1346	# still no success: offer user choice of defaults
1347	import defaultIparms as dI
1348	while True: # loop until we get a choice
1349	choices = []
1350	head = 'Select from default instrument parameters for '+rd.idstring
1351
1352	for l in dI.defaultIparm_lbl:
1353	choices.append('Defaults for '+l)
1354	res = rd.BlockSelector(
1355	choices,
1356	ParentFrame=self,
1357	title=head,
1358	header='Select default inst parms',
1359	useCancel=False)
1360	if res is None: continue
1361	rd.instfile = ''
1362	rd.instmsg = 'default: '+dI.defaultIparm_lbl[res]
1363	return self.ReadPowderInstprm(dI.defaultIparms[res])
1364
1365	def OnImportPowder(self,event):
1366	'''Called in response to an Import/Powder Data/... menu item
1367	to read a powder diffraction data set.
1368	dict self.ImportMenuId is used to look up the specific
1369	reader item associated with the menu item, which will be
1370	None for the last menu item, which is the "guess" option
1371	where all appropriate formats will be tried.
1372
1373	Also reads an instrument parameter file for each dataset.
1374	'''
1375	# get a list of existing histograms
1376	PWDRlist = []
1377	if self.PatternTree.GetCount():
1378	item, cookie = self.PatternTree.GetFirstChild(self.root)
1379	while item:
1380	name = self.PatternTree.GetItemText(item)
1381	if name.startswith('PWDR ') and name not in PWDRlist:
1382	PWDRlist.append(name)
1383	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1384	# look up which format was requested
1385	reqrdr = self.ImportMenuId.get(event.GetId())
1386	rdlist = self.OnImportGeneric(
1387	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
1388	if len(rdlist) == 0: return
1389	self.CheckNotebook()
1390	Iparm = None
1391	lastIparmfile = ''
1392	lastdatafile = ''
1393	newHistList = []
1394	self.EnablePlot = False
1395	for rd in rdlist:
1396	if 'Instrument Parameters' not in rd.pwdparms:
1397	# get instrument parameters for each dataset, unless already set
1398	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1399	if rd.repeat_instparm:
1400	lastIparmfile = rd.instfile
1401	# override any keys in read instrument parameters with ones set in import
1402	for key in Iparm1:
1403	if key in rd.instdict:
1404	Iparm1[key] = rd.instdict[key]
1405	else:
1406	Iparm1,Iparm2 = rd.pwdparms['Instrument Parameters']
1407	lastdatafile = rd.powderentry[0]
1408	HistName = rd.idstring
1409	HistName = 'PWDR '+HistName
1410	# make new histogram names unique
1411	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)
1412	print 'Read powder data '+str(HistName)+ \
1413	' from file '+str(rd.readfilename) + \
1414	' with parameters from '+str(rd.instmsg)
1415	# data are read, now store them in the tree
1416	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1417	if 'T' in Iparm1['Type'][0]:
1418	if not rd.clockWd and rd.GSAS:
1419	rd.powderdata[0] *= 100. #put back the CW centideg correction
1420	cw = np.diff(rd.powderdata[0])
1421	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1422	if rd.GSAS: #NB: old GSAS wanted intensities*CW even if normalized!
1423	npts = min(len(rd.powderdata[0]),len(rd.powderdata[1]),len(cw))
1424	rd.powderdata[1] = rd.powderdata[1][:npts]/cw[:npts]
1425	rd.powderdata[2] = rd.powderdata[2][:npts]cw[:npts]*2 #1/var=w at this point
1426	else: #NB: from topas/fullprof type files
1427	rd.powderdata[1] = rd.powderdata[1][:-1]
1428	rd.powderdata[2] = rd.powderdata[2][:-1]
1429	if 'Itype' in Iparm2:
1430	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1431	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1432	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1433	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1434	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1435	var = 1./rd.powderdata[2][Ibeg:Ifin]
1436	var += WYIrd.powderdata[1]*2
1437	var /= YI**2
1438	rd.powderdata[2] = 1./var
1439	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1440	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1441	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1442	valuesdict = {
1443	'wtFactor':1.0,
1444	'Dummy':False,
1445	'ranId':ran.randint(0,sys.maxint),
1446	'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
1447	'qPlot':False,'dPlot':False,'sqrtPlot':False
1448	}
1449	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1450	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1451	self.PatternTree.SetItemPyData(
1452	self.PatternTree.AppendItem(Id,text='Comments'),
1453	rd.comments)
1454	Tmin = min(rd.powderdata[0])
1455	Tmax = max(rd.powderdata[0])
1456	self.PatternTree.SetItemPyData(
1457	self.PatternTree.AppendItem(Id,text='Limits'),
1458	rd.pwdparms.get('Limits',[(Tmin,Tmax),[Tmin,Tmax]])
1459	)
1460	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1461	self.PatternTree.SetItemPyData(
1462	self.PatternTree.AppendItem(Id,text='Background'),
1463	rd.pwdparms.get('Background',
1464	[['chebyschev',True,3,1.0,0.0,0.0],{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1465	)
1466	self.PatternTree.SetItemPyData(
1467	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1468	[Iparm1,Iparm2])
1469	self.PatternTree.SetItemPyData(
1470	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1471	rd.Sample)
1472	self.PatternTree.SetItemPyData(
1473	self.PatternTree.AppendItem(Id,text='Peak List')
1474	,{'peaks':[],'sigDict':{}})
1475	self.PatternTree.SetItemPyData(
1476	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1477	[[],[]])
1478	self.PatternTree.SetItemPyData(
1479	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1480	[])
1481	self.PatternTree.SetItemPyData(
1482	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1483	{})
1484	# if any Control values have been set, move them into tree
1485	Controls = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Controls'))
1486	Controls.update(rd.Controls)
1487	newHistList.append(HistName)
1488	else:
1489	self.EnablePlot = True
1490	self.PatternTree.Expand(Id)
1491	self.PatternTree.SelectItem(Id)
1492
1493	if not newHistList: return # somehow, no new histograms
1494	# make a list of phase names
1495	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1496	phaseNameList = usedHistograms.keys() # phase names in use
1497	if not phaseNameList: return # no phases yet, nothing to do
1498	header = 'Select phase(s) to add the new\npowder dataset(s) to:'
1499	for Name in newHistList:
1500	header += '\n '+str(Name)
1501
1502	result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1503	if not result: return
1504	# connect new phases to histograms
1505	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1506	if not sub:
1507	raise Exception('ERROR -- why are there no phases here?')
1508	item, cookie = self.PatternTree.GetFirstChild(sub)
1509	iph = -1
1510	while item: # loop over (new) phases
1511	iph += 1
1512	phaseName = self.PatternTree.GetItemText(item)
1513	data = self.PatternTree.GetItemPyData(item)
1514	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1515	if iph not in result: continue
1516	generalData = data['General']
1517	SGData = generalData['SGData']
1518	UseList = data['Histograms']
1519	NShkl = len(G2spc.MustrainNames(SGData))
1520	NDij = len(G2spc.HStrainNames(SGData))
1521	for histoName in newHistList:
1522	UseList[histoName] = SetDefaultDData('PWDR',histoName,NShkl=NShkl,NDij=NDij)
1523	Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
1524	refList = self.PatternTree.GetItemPyData(
1525	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1526	refList[generalData['Name']] = []
1527	return # success
1528
1529	def OnDummyPowder(self,event):
1530	'''Called in response to Import/Powder Data/Simulate menu item
1531	to create a Dummy powder diffraction data set.
1532
1533	Reads an instrument parameter file and then gets input from the user
1534	'''
1535	# get a list of existing histograms
1536	PWDRlist = []
1537	if self.PatternTree.GetCount():
1538	item, cookie = self.PatternTree.GetFirstChild(self.root)
1539	while item:
1540	name = self.PatternTree.GetItemText(item)
1541	if name.startswith('PWDR ') and name not in PWDRlist:
1542	PWDRlist.append(name)
1543	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1544	# Initialize a base class reader
1545	rd = G2IO.ImportPowderData(
1546	extensionlist=tuple(),
1547	strictExtension=False,
1548	formatName = 'Simulate dataset',
1549	longFormatName = 'Compute a simulated pattern')
1550	rd.powderentry[0] = '' # no filename
1551	# #self.powderentry[1] = pos # bank offset (N/A here)
1552	rd.powderentry[2] = 1 # only one bank
1553	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1554	self.CheckNotebook()
1555	Iparm = None
1556	lastIparmfile = ''
1557	lastdatafile = ''
1558	self.zipfile = None
1559	# get instrument parameters for it
1560	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1561	if 'T' in Iparm1['Type'][0]:
1562	print('TOF simulation not supported yet')
1563	return False
1564	else:
1565	# need to get name, 2theta start, end, step
1566	rd.idstring = ' CW'
1567	if 'X' in Iparm1['Type'][0]:
1568	rd.idstring = 'CW x-ray simulation'
1569	else:
1570	rd.idstring = 'CW neutron simulation'
1571	# base initial range on wavelength
1572	wave = Iparm1.get('Lam')
1573	if wave:
1574	wave = wave[0]
1575	else:
1576	wave = Iparm1.get('Lam1')
1577	if wave:
1578	wave = wave[0]
1579	N = 0
1580	while (N < 3): # insist on a dataset with a few points
1581	names = ('dataset name', 'start angle', 'end angle', 'step size')
1582	if not wave or wave < 1.0:
1583	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1584	else:
1585	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1586	dlg = G2G.ScrolledMultiEditor(
1587	self,[inp] * len(inp),range(len(inp)),names,
1588	header='Enter simulation name and range',
1589	minvals=(None,0.001,0.001,0.0001),
1590	maxvals=(None,180.,180.,.1),
1591	sizevals=((225,-1),)
1592	)
1593	dlg.CenterOnParent()
1594	if dlg.ShowModal() == wx.ID_OK:
1595	if inp[1] > inp[2]:
1596	end,start,step = inp[1:]
1597	else:
1598	start,end,step = inp[1:]
1599	step = abs(step)
1600	else:
1601	return False
1602	N = int((end-start)/step)+1
1603	x = np.linspace(start,end,N,True)
1604	N = len(x)
1605	rd.powderdata = [
1606	np.array(x), # x-axis values
1607	np.zeros_like(x), # powder pattern intensities
1608	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1609	np.zeros_like(x), # calc. intensities (zero)
1610	np.zeros_like(x), # calc. background (zero)
1611	np.zeros_like(x), # obs-calc profiles
1612	]
1613	Tmin = rd.powderdata[0][0]
1614	Tmax = rd.powderdata[0][-1]
1615	# data are read, now store them in the tree
1616	HistName = inp[0]
1617	HistName = 'PWDR '+HistName
1618	HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist) # make new histogram names unique
1619	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1620	valuesdict = {
1621	'wtFactor':1.0,
1622	'Dummy':True,
1623	'ranId':ran.randint(0,sys.maxint),
1624	'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
1625	'qPlot':False,'dPlot':False,'sqrtPlot':False
1626	}
1627	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.powderdata])
1628	self.PatternTree.SetItemPyData(
1629	self.PatternTree.AppendItem(Id,text='Comments'),
1630	rd.comments)
1631	self.PatternTree.SetItemPyData(
1632	self.PatternTree.AppendItem(Id,text='Limits'),
1633	[(Tmin,Tmax),[Tmin,Tmax]])
1634	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1635	self.PatternTree.SetItemPyData(
1636	self.PatternTree.AppendItem(Id,text='Background'),
1637	[['chebyschev',True,3,1.0,0.0,0.0],
1638	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1639	self.PatternTree.SetItemPyData(
1640	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1641	[Iparm1,Iparm2])
1642	self.PatternTree.SetItemPyData(
1643	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1644	rd.Sample)
1645	self.PatternTree.SetItemPyData(
1646	self.PatternTree.AppendItem(Id,text='Peak List')
1647	,{'peaks':[],'sigDict':{}})
1648	self.PatternTree.SetItemPyData(
1649	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1650	[[],[]])
1651	self.PatternTree.SetItemPyData(
1652	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1653	[])
1654	self.PatternTree.SetItemPyData(
1655	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1656	{})
1657	self.PatternTree.Expand(Id)
1658	self.PatternTree.SelectItem(Id)
1659	print('Added simulation powder data '+str(HistName)+
1660	' with parameters from '+str(rd.instmsg))
1661
1662	# make a list of phase names
1663	phaseRIdList,usedHistograms = self.GetPhaseInfofromTree()
1664	phaseNameList = usedHistograms.keys() # phase names in use
1665	if not phaseNameList: return # no phases yet, nothing to do
1666	header = 'Select phase(s) to add the new\npowder simulation (dummy) dataset to:'
1667	result = G2G.ItemSelector(phaseNameList,self,header,header='Add to phase(s)',multiple=True)
1668	if not result: return
1669	# connect new phases to histograms
1670	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1671	if not sub:
1672	raise Exception('ERROR -- why are there no phases here?')
1673	item, cookie = self.PatternTree.GetFirstChild(sub)
1674	iph = -1
1675	while item: # loop over (new) phases
1676	iph += 1
1677	phaseName = self.PatternTree.GetItemText(item)
1678	data = self.PatternTree.GetItemPyData(item)
1679	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1680	if iph not in result: continue
1681	generalData = data['General']
1682	SGData = generalData['SGData']
1683	UseList = data['Histograms']
1684	NShkl = len(G2spc.MustrainNames(SGData))
1685	NDij = len(G2spc.HStrainNames(SGData))
1686	UseList[HistName] = SetDefaultDData('PWDR',HistName,NShkl=NShkl,NDij=NDij)
1687	Id = G2gd.GetPatternTreeItemId(self,self.root,HistName)
1688	refList = self.PatternTree.GetItemPyData(
1689	G2gd.GetPatternTreeItemId(self,Id,'Reflection Lists'))
1690	refList[generalData['Name']] = []
1691	return # success
1692
1693	def OnPreferences(self,event):
1694	'Edit the GSAS-II configuration variables'
1695	dlg = G2G.SelectConfigSetting(self)
1696	dlg.ShowModal() == wx.ID_OK
1697	dlg.Destroy()
1698
1699	def _Add_ImportMenu_smallangle(self,parent):
1700	'''configure the Small Angle Data menus accord to the readers found in _init_Imports
1701	'''
1702	submenu = wx.Menu()
1703	item = parent.AppendMenu(wx.ID_ANY, 'Small Angle Data',
1704	submenu, help='Import small angle data')
1705	for reader in self.ImportSmallAngleReaderlist:
1706	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
1707	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
1708	self.ImportMenuId[item.GetId()] = reader
1709	self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1710	# item = submenu.Append(wx.ID_ANY,
1711	# help='Import small angle data, use file to try to determine format',
1712	# kind=wx.ITEM_NORMAL,text='guess format from file')
1713	# self.Bind(wx.EVT_MENU, self.OnImportSmallAngle, id=item.GetId())
1714
1715	def OnImportSmallAngle(self,event):
1716	'''Called in response to an Import/Small Angle Data/... menu item
1717	to read a small angle diffraction data set.
1718	dict self.ImportMenuId is used to look up the specific
1719	reader item associated with the menu item, which will be
1720	None for the last menu item, which is the "guess" option
1721	where all appropriate formats will be tried.
1722
1723	'''
1724
1725	def GetSASDIparm(reader):
1726	parm = reader.instdict
1727	Iparm = {'Type':[parm['type'],parm['type'],0],'Lam':[parm['wave'],
1728	parm['wave'],0],'Azimuth':[0.,0.,0]}
1729	return Iparm,{}
1730
1731	# get a list of existing histograms
1732	SASDlist = []
1733	if self.PatternTree.GetCount():
1734	item, cookie = self.PatternTree.GetFirstChild(self.root)
1735	while item:
1736	name = self.PatternTree.GetItemText(item)
1737	if name.startswith('SASD ') and name not in SASDlist:
1738	SASDlist.append(name)
1739	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1740	# look up which format was requested
1741	reqrdr = self.ImportMenuId.get(event.GetId())
1742	rdlist = self.OnImportGeneric(
1743	reqrdr,self.ImportSmallAngleReaderlist,'Small Angle Data',multiple=True)
1744	if len(rdlist) == 0: return
1745	self.CheckNotebook()
1746	Iparm = None
1747	lastdatafile = ''
1748	newHistList = []
1749	self.EnablePlot = False
1750	for rd in rdlist:
1751	lastdatafile = rd.smallangleentry[0]
1752	HistName = rd.idstring
1753	HistName = 'SASD '+HistName
1754	# make new histogram names unique
1755	HistName = G2obj.MakeUniqueLabel(HistName,SASDlist)
1756	print 'Read small angle data '+str(HistName)+ \
1757	' from file '+str(self.lastimport)
1758	# data are read, now store them in the tree
1759	Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
1760	Iparm1,Iparm2 = GetSASDIparm(rd)
1761	# if 'T' in Iparm1['Type'][0]:
1762	# if not rd.clockWd and rd.GSAS:
1763	# rd.powderdata[0] *= 100. #put back the CW centideg correction
1764	# cw = np.diff(rd.powderdata[0])
1765	# rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
1766	# rd.powderdata[1] = rd.powderdata[1][:-1]/cw
1767	# rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
1768	# if 'Itype' in Iparm2:
1769	# Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
1770	# Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
1771	# rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
1772	# YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
1773	# rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
1774	# var = 1./rd.powderdata[2][Ibeg:Ifin]
1775	# var += WYIrd.powderdata[1]*2
1776	# var /= YI**2
1777	# rd.powderdata[2] = 1./var
1778	# rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
1779	# rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
1780	# rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
1781	Tmin = min(rd.smallangledata[0])
1782	Tmax = max(rd.smallangledata[0])
1783	valuesdict = {
1784	'wtFactor':1.0,
1785	'Dummy':False,
1786	'ranId':ran.randint(0,sys.maxint),
1787	}
1788	rd.Sample['ranId'] = valuesdict['ranId'] # this should be removed someday
1789	self.PatternTree.SetItemPyData(Id,[valuesdict,rd.smallangledata])
1790	self.PatternTree.SetItemPyData(
1791	self.PatternTree.AppendItem(Id,text='Comments'),
1792	rd.comments)
1793	self.PatternTree.SetItemPyData(
1794	self.PatternTree.AppendItem(Id,text='Limits'),
1795	[(Tmin,Tmax),[Tmin,Tmax]])
1796	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1797	self.PatternTree.SetItemPyData(
1798	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1799	[Iparm1,Iparm2])
1800	self.PatternTree.SetItemPyData(
1801	self.PatternTree.AppendItem(Id,text='Substances'),G2pdG.SetDefaultSubstances())
1802	self.PatternTree.SetItemPyData(
1803	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1804	rd.Sample)
1805	self.PatternTree.SetItemPyData(
1806	self.PatternTree.AppendItem(Id,text='Models'),G2pdG.SetDefaultSASDModel())
1807	newHistList.append(HistName)
1808	else:
1809	self.EnablePlot = True
1810	self.PatternTree.Expand(Id)
1811	self.PatternTree.SelectItem(Id)
1812
1813	if not newHistList: return # somehow, no new histograms
1814	return # success
1815
1816	def OnMacroRecordStatus(self,event,setvalue=None):
1817	'''Called when the record macro menu item is used which toggles the
1818	value. Alternately a value to be set can be provided. Note that this
1819	routine is made more complex because on the Mac there are lots of menu
1820	items (listed in self.MacroStatusList) and this loops over all of them.
1821	'''
1822	nextvalue = log.ShowLogStatus() != True
1823	if setvalue is not None:
1824	nextvalue = setvalue
1825	if nextvalue:
1826	log.LogOn()
1827	set2 = True
1828	else:
1829	log.LogOff()
1830	set2 = False
1831	for menuitem in self.MacroStatusList:
1832	menuitem.Check(set2)
1833
1834	def _init_Macro(self):
1835	'''Define the items in the macro menu.
1836	'''
1837	menu = self.MacroMenu
1838	item = menu.Append(
1839	help='Start or stop recording of menu actions, etc.', id=wx.ID_ANY,
1840	kind=wx.ITEM_CHECK,text='Record actions')
1841	self.MacroStatusList.append(item)
1842	item.Check(log.ShowLogStatus())
1843	self.Bind(wx.EVT_MENU, self.OnMacroRecordStatus, item)
1844
1845	# this may only be of value for development work
1846	item = menu.Append(
1847	help='Show logged commands', id=wx.ID_ANY,
1848	kind=wx.ITEM_NORMAL,text='Show log')
1849	def OnShowLog(event):
1850	print 70*'='
1851	print 'List of logged actions'
1852	for i,line in enumerate(log.G2logList):
1853	if line: print i,line
1854	print 70*'='
1855	self.Bind(wx.EVT_MENU, OnShowLog, item)
1856
1857	item = menu.Append(
1858	help='Clear logged commands', id=wx.ID_ANY,
1859	kind=wx.ITEM_NORMAL,text='Clear log')
1860	def OnClearLog(event): log.G2logList=[None]
1861	self.Bind(wx.EVT_MENU, OnClearLog, item)
1862
1863	item = menu.Append(
1864	help='Save logged commands to file', id=wx.ID_ANY,
1865	kind=wx.ITEM_NORMAL,text='Save log')
1866	def OnSaveLog(event):
1867	import cPickle
1868	defnam = os.path.splitext(
1869	os.path.split(self.GSASprojectfile)[1]
1870	)[0]+'.gcmd'
1871	dlg = wx.FileDialog(self,
1872	'Choose an file to save past actions', '.', defnam,
1873	'GSAS-II cmd output (.gcmd)\|.gcmd',
1874	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1875	dlg.CenterOnParent()
1876	try:
1877	if dlg.ShowModal() == wx.ID_OK:
1878	filename = dlg.GetPath()
1879	# make sure extension is correct
1880	filename = os.path.splitext(filename)[0]+'.gcmd'
1881	else:
1882	filename = None
1883	finally:
1884	dlg.Destroy()
1885	if filename:
1886	fp = open(filename,'wb')
1887	fp.write(str(len(log.G2logList)-1)+'\n')
1888	for item in log.G2logList:
1889	if item: cPickle.dump(item,fp)
1890	fp.close()
1891	self.Bind(wx.EVT_MENU, OnSaveLog, item)
1892
1893	item = menu.Append(
1894	help='Load logged commands from file', id=wx.ID_ANY,
1895	kind=wx.ITEM_NORMAL,text='Load log')
1896	def OnLoadLog(event):
1897	# this appends. Perhaps we should ask to clear?
1898	import cPickle
1899	defnam = os.path.splitext(
1900	os.path.split(self.GSASprojectfile)[1]
1901	)[0]+'.gcmd'
1902	dlg = wx.FileDialog(self,
1903	'Choose an file to read saved actions', '.', defnam,
1904	'GSAS-II cmd output (.gcmd)\|.gcmd',
1905	wx.OPEN\|wx.CHANGE_DIR)
1906	dlg.CenterOnParent()
1907	try:
1908	if dlg.ShowModal() == wx.ID_OK:
1909	filename = dlg.GetPath()
1910	# make sure extension is correct
1911	filename = os.path.splitext(filename)[0]+'.gcmd'
1912	else:
1913	filename = None
1914	finally:
1915	dlg.Destroy()
1916	if filename and os.path.exists(filename):
1917	fp = open(filename,'rb')
1918	lines = fp.readline()
1919	for i in range(int(lines)):
1920	log.G2logList.append(cPickle.load(fp))
1921	fp.close()
1922	self.Bind(wx.EVT_MENU, OnLoadLog, item)
1923
1924	item = menu.Append(
1925	help='Replay saved commands', id=wx.ID_ANY,
1926	kind=wx.ITEM_NORMAL,text='Replay log')
1927	self.Bind(wx.EVT_MENU, log.ReplayLog, item)
1928
1929	def _init_Exports(self,menu):
1930	'''Find exporter routines and add them into menus
1931	'''
1932	# set up the top-level menus
1933	projectmenu = wx.Menu()
1934	item = menu.AppendMenu(
1935	wx.ID_ANY, 'Entire project as',
1936	projectmenu, help='Export entire project')
1937
1938	phasemenu = wx.Menu()
1939	item = menu.AppendMenu(
1940	wx.ID_ANY, 'Phase as',
1941	phasemenu, help='Export phase or sometimes phases')
1942
1943	powdermenu = wx.Menu()
1944	item = menu.AppendMenu(
1945	wx.ID_ANY, 'Powder data as',
1946	powdermenu, help='Export powder diffraction histogram(s)')
1947
1948	singlemenu = wx.Menu()
1949	item = menu.AppendMenu(
1950	wx.ID_ANY, 'Single crystal data as',
1951	singlemenu, help='Export single crystal histogram(s)')
1952
1953	imagemenu = wx.Menu()
1954	item = menu.AppendMenu(
1955	wx.ID_ANY, 'Image data as',
1956	imagemenu, help='Export powder image(s) data')
1957
1958	mapmenu = wx.Menu()
1959	item = menu.AppendMenu(
1960	wx.ID_ANY, 'Maps as',
1961	mapmenu, help='Export density map(s)')
1962
1963	# pdfmenu = wx.Menu()
1964	# item = menu.AppendMenu(
1965	# wx.ID_ANY, 'PDFs as',
1966	# pdfmenu, help='Export pair distribution function(s)')
1967
1968	# find all the exporter files
1969	pathlist = sys.path
1970	filelist = []
1971	for path in pathlist:
1972	for filename in glob.iglob(os.path.join(path,"G2export*.py")):
1973	filelist.append(filename)
1974	filelist = sorted(list(set(filelist))) # remove duplicates
1975	self.exporterlist = []
1976	# go through the routines and import them, saving objects that
1977	# have export routines (method Exporter)
1978	for filename in filelist:
1979	path,rootname = os.path.split(filename)
1980	pkg = os.path.splitext(rootname)[0]
1981	try:
1982	fp = None
1983	fp, fppath,desc = imp.find_module(pkg,[path,])
1984	pkg = imp.load_module(pkg,fp,fppath,desc)
1985	for clss in inspect.getmembers(pkg): # find classes defined in package
1986	if clss[0].startswith('_'): continue
1987	if inspect.isclass(clss[1]):
1988	# check if we have the required methods
1989	for m in 'Exporter','loadParmDict':
1990	if not hasattr(clss[1],m): break
1991	if not callable(getattr(clss[1],m)): break
1992	else:
1993	exporter = clss[1](self) # create an export instance
1994	self.exporterlist.append(exporter)
1995	except AttributeError:
1996	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1997	pass
1998	except ImportError:
1999	print 'Import_'+errprefix+': Error importing file'+str(filename)
2000	pass
2001	if fp: fp.close()
2002	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
2003	for obj in self.exporterlist:
2004	#print 'exporter',obj
2005	for typ in obj.exporttype:
2006	if typ == "project":
2007	submenu = projectmenu
2008	elif typ == "phase":
2009	submenu = phasemenu
2010	elif typ == "powder":
2011	submenu = powdermenu
2012	elif typ == "single":
2013	submenu = singlemenu
2014	elif typ == "image":
2015	submenu = imagemenu
2016	elif typ == "map":
2017	submenu = mapmenu
2018	# elif typ == "pdf":
2019	# submenu = pdfmenu
2020	else:
2021	print("Error, unknown type in "+str(obj))
2022	break
2023	item = submenu.Append(
2024	wx.ID_ANY,
2025	help=obj.longFormatName,
2026	kind=wx.ITEM_NORMAL,
2027	text=obj.formatName)
2028	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
2029	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
2030	item = imagemenu.Append(wx.ID_ANY,
2031	help='Export image controls and masks for multiple images',
2032	kind=wx.ITEM_NORMAL,
2033	text='Multiple image controls and masks')
2034	self.Bind(wx.EVT_MENU, self.OnSaveMultipleImg, id=item.GetId())
2035	#code to debug an Exporter. hard-code the routine below, to allow a reload before use
2036	# def DebugExport(event):
2037	# print 'start reload'
2038	# reload(G2IO)
2039	# import G2export_pwdr as dev
2040	# reload(dev)
2041	# dev.ExportPowderFXYE(self).Exporter(event)
2042	# item = menu.Append(
2043	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
2044	# help="debug exporter",text="test Export FXYE")
2045	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
2046	# # #self.ExportLookup[item.GetId()] = 'image'
2047	# self.ExportLookup[item.GetId()] = 'powder'
2048
2049	def _Add_ExportMenuItems(self,parent):
2050	# item = parent.Append(
2051	# help='Select PWDR item to enable',id=wx.ID_ANY,
2052	# kind=wx.ITEM_NORMAL,
2053	# text='Export Powder Patterns...')
2054	# self.ExportPattern.append(item)
2055	# item.Enable(False)
2056	# self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
2057
2058	item = parent.Append(
2059	help='',id=wx.ID_ANY,
2060	kind=wx.ITEM_NORMAL,
2061	text='Export All Peak Lists...')
2062	self.ExportPeakList.append(item)
2063	item.Enable(True)
2064	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
2065
2066	item = parent.Append(
2067	help='',id=wx.ID_ANY,
2068	kind=wx.ITEM_NORMAL,
2069	text='Export HKLs...')
2070	self.ExportHKL.append(item)
2071	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
2072
2073	item = parent.Append(
2074	help='Select PDF item to enable',
2075	id=wx.ID_ANY,
2076	kind=wx.ITEM_NORMAL,
2077	text='Export PDF...')
2078	self.ExportPDF.append(item)
2079	item.Enable(False)
2080	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
2081
2082	def FillMainMenu(self,menubar):
2083	'''Define contents of the main GSAS-II menu for the (main) data tree window.
2084	For the mac, this is also called for the data item windows as well so that
2085	the main menu items are data menu as well.
2086	'''
2087	File = wx.Menu(title='')
2088	menubar.Append(menu=File, title='&File')
2089	self._Add_FileMenuItems(File)
2090	Data = wx.Menu(title='')
2091	menubar.Append(menu=Data, title='Data')
2092	self._Add_DataMenuItems(Data)
2093	Calculate = wx.Menu(title='')
2094	menubar.Append(menu=Calculate, title='&Calculate')
2095	self._Add_CalculateMenuItems(Calculate)
2096	Import = wx.Menu(title='')
2097	menubar.Append(menu=Import, title='Import')
2098	self._Add_ImportMenu_Image(Import)
2099	self._Add_ImportMenu_Phase(Import)
2100	self._Add_ImportMenu_powder(Import)
2101	self._Add_ImportMenu_Sfact(Import)
2102	self._Add_ImportMenu_smallangle(Import)
2103	item = File.Append(wx.ID_PREFERENCES, text = "&Preferences")
2104	self.Bind(wx.EVT_MENU, self.OnPreferences, item)
2105
2106	#======================================================================
2107	# Code to help develop/debug an importer, much is hard-coded below
2108	# but module is reloaded before each use, allowing faster testing
2109	# def DebugImport(event):
2110	# print 'start reload'
2111	# import G2phase_ISO as dev
2112	# reload(dev)
2113	# rd = dev.ISODISTORTPhaseReader()
2114	# self.ImportMenuId[event.GetId()] = rd
2115	# self.OnImportPhase(event)
2116	# or ----------------------------------------------------------------------
2117	#self.OnImportGeneric(rd,[],'test of ISODISTORTPhaseReader')
2118	# special debug code
2119	# or ----------------------------------------------------------------------
2120	# filename = '/Users/toby/projects/branton/subgroup_cif.txt'
2121	# fp = open(filename,'Ur')
2122	# if not rd.ContentsValidator(fp):
2123	# print 'not validated'
2124	# # make a list of used phase ranId's
2125	# phaseRIdList = []
2126	# sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2127	# if sub:
2128	# item, cookie = self.PatternTree.GetFirstChild(sub)
2129	# while item:
2130	# phaseName = self.PatternTree.GetItemText(item)
2131	# ranId = self.PatternTree.GetItemPyData(item).get('ranId')
2132	# if ranId: phaseRIdList.append(ranId)
2133	# item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2134	# if rd.Reader(filename,fp,usedRanIdList=phaseRIdList):
2135	# print 'read OK'
2136	# item = Import.Append(
2137	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
2138	# help="debug importer",text="test importer")
2139	# self.Bind(wx.EVT_MENU, DebugImport, id=item.GetId())
2140	#======================================================================
2141	self.ExportMenu = wx.Menu(title='')
2142	menubar.Append(menu=self.ExportMenu, title='Export')
2143	self._init_Exports(self.ExportMenu)
2144	self._Add_ExportMenuItems(self.ExportMenu)
2145	if GSASIIpath.GetConfigValue('Enable_logging'):
2146	self.MacroMenu = wx.Menu(title='')
2147	menubar.Append(menu=self.MacroMenu, title='Macro')
2148	self._init_Macro()
2149	HelpMenu=G2G.MyHelp(self,helpType='Data tree',
2150	morehelpitems=[
2151	('&Tutorials','Tutorials'),
2152	])
2153	menubar.Append(menu=HelpMenu,title='&Help')
2154
2155	def _init_ctrls(self, parent):
2156	wx.Frame.__init__(self, name='GSASII', parent=parent,
2157	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
2158	clientSize = wx.ClientDisplayRect()
2159	Size = self.GetSize()
2160	xPos = clientSize[2]-Size[0]
2161	self.SetPosition(wx.Point(xPos,clientSize[1]))
2162	self._init_Imports()
2163	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
2164	self.MakePDF = []
2165	self.Refine = []
2166	self.SeqRefine = [] # pointer(s) to Sequential Refinement menu objects
2167	#self.ExportPattern = []
2168	self.ExportPeakList = []
2169	self.ExportHKL = []
2170	self.ExportPDF = []
2171	self.ExportPhase = []
2172	self.ExportCIF = []
2173	#
2174	self.GSASIIMenu = wx.MenuBar()
2175	# create a list of all dataframe menus (appended in PrefillDataMenu)
2176	self.dataMenuBars = [self.GSASIIMenu]
2177	self.MacroStatusList = []
2178	self.FillMainMenu(self.GSASIIMenu)
2179	self.SetMenuBar(self.GSASIIMenu)
2180	self.Bind(wx.EVT_SIZE, self.OnSize)
2181	self.Status = self.CreateStatusBar()
2182	self.mainPanel = wx.Panel(self,-1)
2183
2184	wxID_PATTERNTREE = wx.NewId()
2185	#self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE, # replaced for logging
2186	self.PatternTree = G2G.G2TreeCtrl(id=wxID_PATTERNTREE,
2187	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
2188	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED, self.OnPatternTreeSelChanged)
2189	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
2190	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
2191	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
2192	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
2193	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
2194	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
2195	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
2196	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
2197	self.PatternTree.Bind(wx.EVT_TREE_BEGIN_RDRAG,
2198	self.OnPatternTreeBeginRDrag, id=wxID_PATTERNTREE)
2199	self.PatternTree.Bind(wx.EVT_TREE_END_DRAG,
2200	self.OnPatternTreeEndDrag, id=wxID_PATTERNTREE)
2201	#self.root = self.PatternTree.AddRoot('Loaded Data: ')
2202	self.root = self.PatternTree.root
2203	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
2204	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
2205	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
2206	plotFrame.Show()
2207
2208	self.dataDisplay = None
2209
2210	def __init__(self, parent):
2211	self.ExportLookup = {}
2212	self._init_ctrls(parent)
2213	self.Image = wx.Image(
2214	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
2215	wx.BITMAP_TYPE_ICO)
2216	if "wxMSW" in wx.PlatformInfo:
2217	img = self.Image.Scale(16, 16).ConvertToBitmap()
2218	elif "wxGTK" in wx.PlatformInfo:
2219	img = self.Image.Scale(22, 22).ConvertToBitmap()
2220	else:
2221	img = self.Image.ConvertToBitmap()
2222	self.SetIcon(wx.IconFromBitmap(img))
2223	self.Bind(wx.EVT_CLOSE, self.ExitMain)
2224	# various defaults
2225	self.oldFocus = None
2226	self.GSASprojectfile = ''
2227	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
2228	self.exportDir = None # the last directory used for exports, if any.
2229	self.undofile = ''
2230	self.TreeItemDelete = False
2231	self.plotStyle = {'qPlot':False,'dPlot':False,'sqrtPlot':False}
2232	self.Weight = False
2233	self.IfPlot = False
2234	self.DDShowAll = False
2235	self.atmSel = ''
2236	self.PatternId = 0
2237	self.PickId = 0
2238	self.PickIdText = None
2239	self.PeakTable = []
2240	self.LimitsTable = []
2241	self.ifX20 = True #use M20 /= (1+X20) in powder indexing, etc.
2242	self.HKL = []
2243	self.Lines = []
2244	self.itemPicked = None
2245	self.dataFrame = None
2246	self.Interpolate = 'nearest'
2247	self.ContourColor = 'Paired'
2248	self.VcovColor = 'RdYlGn'
2249	self.RamaColor = 'Blues'
2250	self.Projection = 'equal area'
2251	self.logPlot = False
2252	self.sqPlot = False
2253	self.ErrorBars = False
2254	self.Contour = False
2255	self.Legend = False
2256	self.SinglePlot = True
2257	self.SubBack = False
2258	self.seqReverse = False
2259	self.seqLines = True #draw lines between points
2260	self.plotView = 0
2261	self.Image = 0
2262	self.oldImagefile = '' # the name of the last image file read
2263	self.oldImageTag = None # the name of the tag for multi-image files
2264	self.ImageZ = [] # this contains the image plotted and used for integration
2265	# self.ImageZ and self.oldImagefile are set in GSASIIplot.PlotImage
2266	# and GSASIIIO.GetImageData
2267	# any changes to self.ImageZ should initialize self.oldImagefile to force a reread
2268	self.Integrate = 0
2269	self.imageDefault = {}
2270	self.IntgOutList = [] # list of integration tree item Ids created in G2IO.SaveIntegration
2271	self.AutointPWDRnames = [] # list of autoint created PWDR tree item names (to be deleted on a reset)
2272	self.autoIntFrame = None
2273	self.IntegratedList = [] # list of already integrated IMG tree items
2274	self.Sngl = False
2275	self.ifGetRing = False
2276	self.MaskKey = '' #trigger for making image masks
2277	self.StrainKey = '' #ditto for new strain d-zeros
2278	self.EnablePlot = True
2279	self.hist = '' # selected histogram in Phase/Data tab
2280	if GSASIIpath.GetConfigValue('Starting_directory'):
2281	try:
2282	os.chdir(GSASIIpath.GetConfigValue('Starting_directory'))
2283	except:
2284	print('Ignoring Config Starting_directory value: '+
2285	GSASIIpath.GetConfigValue('Starting_directory'))
2286	arg = sys.argv
2287	if len(arg) > 1 and arg[1]:
2288	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
2289	self.dirname = os.path.dirname(arg[1])
2290	if self.dirname: os.chdir(self.dirname)
2291	try:
2292	self.StartProject() #open the file if possible
2293	except Exception:
2294	print 'Error opening or reading file',arg[1]
2295	import traceback
2296	print traceback.format_exc()
2297
2298	self.ImportDir = os.path.normpath(os.getcwd()) # specifies a default path to be used for imports
2299	if GSASIIpath.GetConfigValue('Import_directory'):
2300	self.ImportDir = GSASIIpath.GetConfigValue('Import_directory')
2301
2302	def GetTreeItemsList(self,item):
2303	return self.PatternTree._getTreeItemsList(item)
2304
2305	def OnSize(self,event):
2306	'Called when the main window is resized. Not sure why'
2307	w,h = self.GetClientSizeTuple()
2308	self.mainPanel.SetSize(wx.Size(w,h))
2309	self.PatternTree.SetSize(wx.Size(w,h))
2310
2311	def OnPatternTreeSelChanged(self, event):
2312	'''Called when a data tree item is selected'''
2313	if self.TreeItemDelete:
2314	self.TreeItemDelete = False
2315	else:
2316	pltNum = self.G2plotNB.nb.GetSelection()
2317	if pltNum >= 0: #to avoid the startup with no plot!
2318	pltPage = self.G2plotNB.nb.GetPage(pltNum)
2319	pltPlot = pltPage.figure
2320	item = event.GetItem()
2321	G2gd.MovePatternTreeToGrid(self,item)
2322	if self.oldFocus:
2323	self.oldFocus.SetFocus()
2324
2325	def OnPatternTreeItemCollapsed(self, event):
2326	'Called when a tree item is collapsed - all children will be collapsed'
2327	self.PatternTree.CollapseAllChildren(event.GetItem())
2328
2329	def OnPatternTreeItemExpanded(self, event):
2330	'Called when a tree item is expanded'
2331	self.OnPatternTreeSelChanged(event)
2332	event.Skip()
2333
2334	def OnPatternTreeItemDelete(self, event):
2335	'Called when a tree item is deleted -- not sure what this does'
2336	self.TreeItemDelete = True
2337
2338	def OnPatternTreeItemActivated(self, event):
2339	'Called when a tree item is activated'
2340	event.Skip()
2341
2342	def OnPatternTreeBeginRDrag(self,event):
2343	event.Allow()
2344	self.BeginDragId = event.GetItem()
2345	self.ParentId = self.PatternTree.GetItemParent(self.BeginDragId)
2346	DragText = self.PatternTree.GetItemText(self.BeginDragId)
2347	self.DragData = [[DragText,self.PatternTree.GetItemPyData(self.BeginDragId)],]
2348	item, cookie = self.PatternTree.GetFirstChild(self.BeginDragId)
2349	while item: #G2 data tree has no sub children under a child of a tree item
2350	name = self.PatternTree.GetItemText(item)
2351	self.DragData.append([name,self.PatternTree.GetItemPyData(item)])
2352	item, cookie = self.PatternTree.GetNextChild(self.BeginDragId, cookie)
2353
2354	def OnPatternTreeEndDrag(self,event):
2355	event.Allow()
2356	self.EndDragId = event.GetItem()
2357	try:
2358	NewParent = self.PatternTree.GetItemParent(self.EndDragId)
2359	except:
2360	self.EndDragId = self.PatternTree.GetLastChild(self.root)
2361	NewParent = self.root
2362	if self.ParentId != NewParent:
2363	self.ErrorDialog('Drag not allowed','Wrong parent for item dragged')
2364	else:
2365	Name,Item = self.DragData[0]
2366	NewId = self.PatternTree.InsertItem(self.ParentId,self.EndDragId,Name,data=None)
2367	self.PatternTree.SetItemPyData(NewId,Item)
2368	for name,item in self.DragData[1:]: #loop over children
2369	Id = self.PatternTree.AppendItem(parent=NewId,text=name)
2370	self.PatternTree.SetItemPyData(Id,item)
2371	self.PatternTree.Delete(self.BeginDragId)
2372	G2gd.MovePatternTreeToGrid(self,NewId)
2373
2374	def OnPatternTreeKeyDown(self,event): #doesn't exactly work right with Shift key down
2375	'Allows stepping through the tree with the up/down arrow keys'
2376	self.oldFocus = wx.Window.FindFocus()
2377	keyevt = event.GetKeyEvent()
2378	key = event.GetKeyCode()
2379	item = self.PatternTree.GetSelection()
2380	if type(item) is int: return # is this the toplevel in tree?
2381	name = self.PatternTree.GetItemText(item)
2382	parent = self.PatternTree.GetItemParent(item)
2383	if key == wx.WXK_UP:
2384	if keyevt.GetModifiers() == wx.MOD_SHIFT and parent != self.root:
2385	if type(parent) is int: return # is this the toplevel in tree?
2386	prev = self.PatternTree.GetPrevSibling(parent)
2387	NewId = G2gd.GetPatternTreeItemId(self,prev,name)
2388	if NewId:
2389	self.PatternTree.Collapse(parent)
2390	self.PatternTree.Expand(prev)
2391	self.oldFocus = wx.Window.FindFocus()
2392	wx.CallAfter(self.PatternTree.SelectItem,NewId)
2393	else:
2394	wx.CallAfter(self.PatternTree.SelectItem,item)
2395	else:
2396	self.PatternTree.GetPrevSibling(item)
2397	self.PatternTree.SelectItem(item)
2398	elif key == wx.WXK_DOWN:
2399	if keyevt.GetModifiers() == wx.MOD_SHIFT and parent != self.root:
2400	next = self.PatternTree.GetNextSibling(parent)
2401	NewId = G2gd.GetPatternTreeItemId(self,next,name)
2402	if NewId:
2403	self.PatternTree.Collapse(parent)
2404	self.PatternTree.Expand(next)
2405	self.oldFocus = wx.Window.FindFocus()
2406	wx.CallAfter(self.PatternTree.SelectItem,NewId)
2407	else:
2408	wx.CallAfter(self.PatternTree.SelectItem,item)
2409	else:
2410	self.PatternTree.GetNextSibling(item)
2411	self.PatternTree.SelectItem(item)
2412
2413	def OnReadPowderPeaks(self,event):
2414	'Bound to menu Data/Read Powder Peaks'
2415	Cuka = 1.54052
2416	self.CheckNotebook()
2417	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
2418	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
2419	try:
2420	if dlg.ShowModal() == wx.ID_OK:
2421	self.HKL = []
2422	self.powderfile = dlg.GetPath()
2423	comments,peaks,limits,wave = G2IO.GetPowderPeaks(self.powderfile)
2424	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
2425	data = ['PKS',wave,0.0]
2426	names = ['Type','Lam','Zero']
2427	codes = [0,0,0]
2428	inst = [G2IO.makeInstDict(names,data,codes),{}]
2429	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
2430	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
2431	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(limits),limits])
2432	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[peaks,[]])
2433	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2434	self.PatternTree.Expand(Id)
2435	self.PatternTree.SelectItem(Id)
2436	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2437	finally:
2438	dlg.Destroy()
2439
2440	def OnImageRead(self,event):
2441	'''Called to read in an image in any known format. * Depreciated. *
2442	Note: When removed, G2IO.ReadLoadImage can also be removed
2443	'''
2444	G2G.G2MessageBox(self,'Please use the Import/Image/... menu item rather than this','depreciating menu item')
2445	self.CheckNotebook()
2446	dlg = wx.FileDialog(
2447	self, 'Choose image files', '.', '',
2448	'Any supported image file (.edf;.tif;.tiff;.mar;.ge;.avg;.sum;.img;.stl;.G2img;*.png)\|'
2449	'.edf;.tif;.tiff;.mar;.ge;.avg;.sum;.img;.stl;.G2img;.png;.zip\|'
2450	'European detector file (.edf)\|.edf\|'
2451	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
2452	'MAR file (.mar)\|.mar\|'
2453	'GE Image (.ge;.avg;.sum)\|.ge;.avg;.sum\|'
2454	'ADSC Image (.img)\|.img\|'
2455	'Rigaku R-Axis IV (.stl)\|.stl\|'
2456	'GSAS-II Image (.G2img)\|.G2img\|'
2457	'Portable Network Graphics image (.png)\|.png\|'
2458	'Zip archive (.zip)\|.zip\|'
2459	'All files (.)\|.',
2460	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
2461	try:
2462	if dlg.ShowModal() == wx.ID_OK:
2463	imagefiles = dlg.GetPaths()
2464	imagefiles.sort()
2465	for imagefile in imagefiles:
2466	G2IO.ReadLoadImage(imagefile,self)
2467	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2468	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,self.Image,'Image Controls')) #show last image to be read
2469	finally:
2470	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
2471	os.chdir(path)
2472	dlg.Destroy()
2473
2474	def CheckNotebook(self):
2475	'''Make sure the data tree has the minimally expected controls.
2476	'''
2477	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
2478	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
2479	self.PatternTree.SetItemPyData(sub,[''])
2480	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
2481	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
2482	self.PatternTree.SetItemPyData(sub,copy.copy(G2obj.DefaultControls))
2483	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
2484	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
2485	self.PatternTree.SetItemPyData(sub,{})
2486	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
2487	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
2488	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
2489	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
2490	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
2491	self.PatternTree.SetItemPyData(sub,{})
2492	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
2493	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
2494	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
2495	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
2496
2497	class CopyDialog(wx.Dialog):
2498	'''Creates a dialog for copying control settings between
2499	data tree items'''
2500	def __init__(self,parent,title,text,data):
2501	wx.Dialog.__init__(self,parent,-1,title,
2502	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2503	self.data = data
2504	panel = wx.Panel(self)
2505	mainSizer = wx.BoxSizer(wx.VERTICAL)
2506	topLabl = wx.StaticText(panel,-1,text)
2507	mainSizer.Add((10,10),1)
2508	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2509	mainSizer.Add((10,10),1)
2510	ncols = len(data)/40+1
2511	dataGridSizer = wx.FlexGridSizer(cols=ncols,hgap=2,vgap=2)
2512	for id,item in enumerate(self.data):
2513	ckbox = wx.CheckBox(panel,id,item[1])
2514	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
2515	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
2516	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2517	OkBtn = wx.Button(panel,-1,"Ok")
2518	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2519	cancelBtn = wx.Button(panel,-1,"Cancel")
2520	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2521	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2522	btnSizer.Add((20,20),1)
2523	btnSizer.Add(OkBtn)
2524	btnSizer.Add((20,20),1)
2525	btnSizer.Add(cancelBtn)
2526	btnSizer.Add((20,20),1)
2527
2528	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2529	panel.SetSizer(mainSizer)
2530	panel.Fit()
2531	self.Fit()
2532
2533	def OnCopyChange(self,event):
2534	id = event.GetId()
2535	self.data[id][0] = self.FindWindowById(id).GetValue()
2536
2537	def OnOk(self,event):
2538	parent = self.GetParent()
2539	parent.Raise()
2540	self.EndModal(wx.ID_OK)
2541
2542	def OnCancel(self,event):
2543	parent = self.GetParent()
2544	parent.Raise()
2545	self.EndModal(wx.ID_CANCEL)
2546
2547	def GetData(self):
2548	return self.data
2549
2550	class SumDialog(wx.Dialog):
2551	'Allows user to supply scale factor(s) when summing data'
2552	def __init__(self,parent,title,text,dataType,data):
2553	wx.Dialog.__init__(self,parent,-1,title,
2554	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2555	self.data = data
2556	panel = wx.Panel(self)
2557	mainSizer = wx.BoxSizer(wx.VERTICAL)
2558	topLabl = wx.StaticText(panel,-1,text)
2559	mainSizer.Add((10,10),1)
2560	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
2561	mainSizer.Add((10,10),1)
2562	dataGridSizer = wx.FlexGridSizer(cols=2,hgap=2,vgap=2)
2563	for id,item in enumerate(self.data[:-1]):
2564	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
2565	name.SetEditable(False)
2566	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
2567	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
2568	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
2569	dataGridSizer.Add(scale,0,wx.LEFT,10)
2570	dataGridSizer.Add(name,0,wx.RIGHT,10)
2571	if dataType:
2572	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
2573	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
2574	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
2575	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
2576	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
2577	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
2578	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
2579	OkBtn = wx.Button(panel,-1,"Ok")
2580	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
2581	cancelBtn = wx.Button(panel,-1,"Cancel")
2582	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
2583	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
2584	btnSizer.Add((20,20),1)
2585	btnSizer.Add(OkBtn)
2586	btnSizer.Add((20,20),1)
2587	btnSizer.Add(cancelBtn)
2588	btnSizer.Add((20,20),1)
2589
2590	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
2591	panel.SetSizer(mainSizer)
2592	panel.Fit()
2593	self.Fit()
2594
2595	def OnScaleChange(self,event):
2596	id = event.GetId()
2597	value = self.FindWindowById(id).GetValue()
2598	try:
2599	self.data[id][0] = float(value)
2600	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
2601	except ValueError:
2602	if value and '-' not in value[0]:
2603	print 'bad input - numbers only'
2604	self.FindWindowById(id).SetValue('0.000')
2605
2606	def OnNameChange(self,event):
2607	self.data[-1] = self.name.GetValue()
2608
2609	def OnOk(self,event):
2610	parent = self.GetParent()
2611	parent.Raise()
2612	self.EndModal(wx.ID_OK)
2613
2614	def OnCancel(self,event):
2615	parent = self.GetParent()
2616	parent.Raise()
2617	self.EndModal(wx.ID_CANCEL)
2618
2619	def GetData(self):
2620	return self.data
2621
2622	def OnPwdrSum(self,event):
2623	'Sum together powder data(?)'
2624	TextList = []
2625	DataList = []
2626	SumList = []
2627	Names = []
2628	Inst = None
2629	SumItemList = []
2630	Comments = ['Sum equals: \n']
2631	if self.PatternTree.GetCount():
2632	item, cookie = self.PatternTree.GetFirstChild(self.root)
2633	while item:
2634	name = self.PatternTree.GetItemText(item)
2635	Names.append(name)
2636	if 'PWDR' in name:
2637	TextList.append([0.0,name])
2638	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
2639	if not Inst:
2640	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
2641	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2642	if len(TextList) < 2:
2643	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
2644	return
2645	TextList.append('default_sum_name')
2646	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
2647	try:
2648	if dlg.ShowModal() == wx.ID_OK:
2649	lenX = 0
2650	Xminmax = [0,0]
2651	Xsum = []
2652	Ysum = []
2653	Vsum = []
2654	result = dlg.GetData()
2655	for i,item in enumerate(result[:-1]):
2656	scale,name = item
2657	data = DataList[i]
2658	if scale:
2659	Comments.append("%10.3f %s" % (scale,' * '+name))
2660	x,y,w,yc,yb,yd = data #numpy arrays!
2661	v = 1./w
2662	if lenX:
2663	if lenX != len(x):
2664	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
2665	'\nExpected:'+str(lenX)+ \
2666	'\nFound: '+str(len(x))+'\nfor '+name)
2667	return
2668	else:
2669	lenX = len(x)
2670	if Xminmax[1]:
2671	if Xminmax != [x[0],x[-1]]:
2672	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
2673	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
2674	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
2675	return
2676	else:
2677	for j,yi in enumerate(y):
2678	Ysum[j] += scale*yi
2679	Vsum[j] += abs(scale)*v[j]
2680	else:
2681	Xminmax = [x[0],x[-1]]
2682	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
2683	for j,yi in enumerate(y):
2684	Xsum.append(x[j])
2685	Ysum.append(scale*yi)
2686	Vsum.append(abs(scale*v[j]))
2687	Wsum = 1./np.array(Vsum)
2688	outname = 'PWDR '+result[-1]
2689	Id = 0
2690	if outname in Names:
2691	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2692	try:
2693	if dlg2.ShowModal() == wx.ID_OK:
2694	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2695	self.PatternTree.Delete(Id)
2696	finally:
2697	dlg2.Destroy()
2698	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2699	if Id:
2700	Sample = G2pdG.SetDefaultSample()
2701	valuesdict = {
2702	'wtFactor':1.0,
2703	'Dummy':False,
2704	'ranId':ran.randint(0,sys.maxint),
2705	'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
2706	'qPlot':False,'dPlot':False,'sqrtPlot':False
2707	}
2708	self.PatternTree.SetItemPyData(Id,[valuesdict,[np.array(Xsum),np.array(Ysum),np.array(Wsum),
2709	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
2710	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2711	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
2712	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
2713	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
2714	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
2715	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
2716	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),{'peaks':[],'sigDict':{}})
2717	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[[],[]])
2718	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
2719	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
2720	self.PatternTree.SelectItem(Id)
2721	self.PatternTree.Expand(Id)
2722	finally:
2723	dlg.Destroy()
2724
2725	def OnImageSum(self,event):
2726	'Sum together image data(?)'
2727	TextList = []
2728	DataList = []
2729	SumList = []
2730	Names = []
2731	Inst = []
2732	SumItemList = []
2733	Comments = ['Sum equals: \n']
2734	if self.PatternTree.GetCount():
2735	item, cookie = self.PatternTree.GetFirstChild(self.root)
2736	while item:
2737	name = self.PatternTree.GetItemText(item)
2738	Names.append(name)
2739	if 'IMG' in name:
2740	TextList.append([0.0,name])
2741	DataList.append(self.PatternTree.GetImageLoc(item)) #Size,Image,Tag
2742	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
2743	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2744	if len(TextList) < 2:
2745	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
2746	return
2747	TextList.append('default_sum_name')
2748	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
2749	try:
2750	if dlg.ShowModal() == wx.ID_OK:
2751	imSize = 0
2752	result = dlg.GetData()
2753	First = True
2754	Found = False
2755	for i,item in enumerate(result[:-1]):
2756	scale,name = item
2757	if scale:
2758	Found = True
2759	Comments.append("%10.3f %s" % (scale,' * '+name))
2760	Npix,imagefile,imagetag = DataList[i]
2761	image = G2IO.GetImageData(self,imagefile,imageOnly=True,ImageTag=imagetag)
2762	if First:
2763	newImage = np.zeros_like(image)
2764	First = False
2765	if imSize:
2766	if imSize != Npix:
2767	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
2768	'\nExpected:'+str(imSize)+ \
2769	'\nFound: '+str(Npix)+'\nfor '+name)
2770	return
2771	newImage = newImage+scale*image
2772	else:
2773	imSize = Npix
2774	newImage = newImage+scale*image
2775	del(image)
2776	if not Found:
2777	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
2778	return
2779
2780	newImage = np.asfarray(newImage,dtype=np.float32)
2781	outname = 'IMG '+result[-1]
2782	Id = 0
2783	if outname in Names:
2784	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
2785	try:
2786	if dlg2.ShowModal() == wx.ID_OK:
2787	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
2788	finally:
2789	dlg2.Destroy()
2790	else:
2791	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
2792	if Id:
2793	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
2794	'G2img files (.G2img)\|.G2img',
2795	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2796	if dlg.ShowModal() == wx.ID_OK:
2797	newimagefile = dlg.GetPath()
2798	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
2799	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
2800	Imax = np.amax(newImage)
2801	Imin = np.amin(newImage)
2802	newImage = []
2803	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
2804	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
2805	del(newImage)
2806	if self.imageDefault:
2807	Data = copy.copy(self.imageDefault)
2808	Data['showLines'] = True
2809	Data['ring'] = []
2810	Data['rings'] = []
2811	Data['cutoff'] = 10
2812	Data['pixLimit'] = 20
2813	Data['ellipses'] = []
2814	Data['calibrant'] = ''
2815	Data['range'] = [(Imin,Imax),[Imin,Imax]]
2816	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
2817	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2818	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2819	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
2820	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'Sample load':0.0})
2821	self.PatternTree.SelectItem(Id)
2822	self.PatternTree.Expand(Id)
2823	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2824	self.Image = self.PickId
2825	finally:
2826	dlg.Destroy()
2827
2828	def OnAddPhase(self,event):
2829	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2830	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2831	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2832	else:
2833	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2834	PhaseName = ''
2835	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2836	style=wx.OK)
2837	if dlg.ShowModal() == wx.ID_OK:
2838	PhaseName = dlg.GetValue()
2839	dlg.Destroy()
2840	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2841	E,SGData = G2spc.SpcGroup('P 1')
2842	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2843
2844	def OnDeletePhase(self,event):
2845	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2846	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2847	if self.dataFrame:
2848	self.dataFrame.Clear()
2849	TextList = []
2850	DelList = []
2851	DelItemList = []
2852	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2853	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2854	else:
2855	return
2856	if sub:
2857	item, cookie = self.PatternTree.GetFirstChild(sub)
2858	while item:
2859	TextList.append(self.PatternTree.GetItemText(item))
2860	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2861	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2862	try:
2863	if dlg.ShowModal() == wx.ID_OK:
2864	result = dlg.GetSelections()
2865	for i in result: DelList.append([i,TextList[i]])
2866	item, cookie = self.PatternTree.GetFirstChild(sub)
2867	i = 0
2868	while item:
2869	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2870	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2871	i += 1
2872	for item in DelItemList:
2873	name = self.PatternTree.GetItemText(item)
2874	self.PatternTree.Delete(item)
2875	self.G2plotNB.Delete(name)
2876	item, cookie = self.PatternTree.GetFirstChild(self.root)
2877	while item:
2878	name = self.PatternTree.GetItemText(item)
2879	if 'PWDR' in name:
2880	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2881	refList = self.PatternTree.GetItemPyData(Id)
2882	if len(refList):
2883	for i,item in DelList:
2884	if item in refList:
2885	del(refList[item])
2886	self.PatternTree.SetItemPyData(Id,refList)
2887	elif 'HKLF' in name:
2888	data = self.PatternTree.GetItemPyData(item)
2889	data[0] = {}
2890	self.PatternTree.SetItemPyData(item,data)
2891
2892	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2893	finally:
2894	dlg.Destroy()
2895
2896	def OnRenameData(self,event):
2897	'Renames an existing phase. Called by Data/Rename Phase menu'
2898	name = self.PatternTree.GetItemText(self.PickId)
2899	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2900	dataType = name[:name.index(' ')+1] #includes the ' '
2901	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2902	defaultValue=name[name.index(' ')+1:])
2903	try:
2904	if dlg.ShowModal() == wx.ID_OK:
2905	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2906	finally:
2907	dlg.Destroy()
2908
2909	def GetFileList(self,fileType,skip=None): #potentially useful?
2910	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2911	fileList = []
2912	Source = ''
2913	id, cookie = self.PatternTree.GetFirstChild(self.root)
2914	while id:
2915	name = self.PatternTree.GetItemText(id)
2916	if fileType in name:
2917	if id == skip:
2918	Source = name
2919	else:
2920	fileList.append([False,name,id])
2921	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2922	if skip:
2923	return fileList,Source
2924	else:
2925	return fileList
2926
2927	def OnDataDelete(self, event):
2928	'''Delete one or more histograms from data tree. Called by the
2929	Data/DeleteData menu
2930	'''
2931	TextList = []
2932	DelList = []
2933	DelItemList = []
2934	nItems = {'PWDR':0,'SASD':0,'IMG':0,'HKLF':0,'PDF':0}
2935	ifPWDR = False
2936	ifSASD = False
2937	ifIMG = False
2938	ifHKLF = False
2939	ifPDF = False
2940	if self.PatternTree.GetCount():
2941	item, cookie = self.PatternTree.GetFirstChild(self.root)
2942	while item:
2943	name = self.PatternTree.GetItemText(item)
2944	if name not in ['Notebook','Controls','Covariance','Constraints',
2945	'Restraints','Phases','Rigid bodies','Sequential results']:
2946	if 'PWDR' in name: ifPWDR = True; nItems['PWDR'] += 1
2947	if 'SASD' in name: ifSASD = True; nItems['SASD'] += 1
2948	if 'IMG' in name: ifIMG = True; nItems['IMG'] += 1
2949	if 'HKLF' in name: ifHKLF = True; nItems['HKLF'] += 1
2950	if 'PDF' in name: ifPDF = True; nItems['PDF'] += 1
2951	TextList.append(name)
2952	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2953	dlg = G2G.G2MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2954	try:
2955	if dlg.ShowModal() == wx.ID_OK:
2956	result = dlg.GetSelections()
2957	for i in result: DelList.append(TextList[i])
2958	item, cookie = self.PatternTree.GetFirstChild(self.root)
2959	while item:
2960	itemName = self.PatternTree.GetItemText(item)
2961	if itemName in DelList:
2962	if 'PWDR' in itemName: nItems['PWDR'] -= 1
2963	elif 'SASD' in itemName: nItems['SASD'] -= 1
2964	elif 'IMG' in itemName: nItems['IMG'] -= 1
2965	elif 'HKLF' in itemName: nItems['HKLF'] -= 1
2966	elif 'PDF' in itemName: nItems['PDF'] -= 1
2967	DelItemList.append(item)
2968	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2969	for item in DelItemList:
2970	self.PatternTree.Delete(item)
2971	self.PickId = 0
2972	self.PickIdText = None
2973	self.PatternId = 0
2974	if nItems['PWDR']:
2975	wx.CallAfter(G2plt.PlotPatterns,self,True)
2976	else:
2977	self.G2plotNB.Delete('Powder Patterns')
2978	if not nItems['IMG']:
2979	self.G2plotNB.Delete('2D Powder Image')
2980	if not nItems['HKLF']:
2981	self.G2plotNB.Delete('Structure Factors')
2982	if '3D Structure Factors' in self.G2plotNB.plotList:
2983	self.G2plotNB.Delete('3D Structure Factors')
2984	finally:
2985	dlg.Destroy()
2986
2987	def OnFileOpen(self, event, filename=None):
2988	'''Gets a GSAS-II .gpx project file in response to the
2989	File/Open Project menu button
2990	'''
2991	result = wx.ID_OK
2992	self.EnablePlot = False
2993	if self.PatternTree.GetChildrenCount(self.root,False):
2994	if self.dataFrame:
2995	self.dataFrame.Clear()
2996	dlg = wx.MessageDialog(
2997	self,
2998	'Do you want to overwrite the current project? '
2999	'Any unsaved changes will be lost. Press OK to continue.',
3000	'Overwrite?', wx.OK \| wx.CANCEL)
3001	try:
3002	result = dlg.ShowModal()
3003	if result == wx.ID_OK:
3004	self.PatternTree.DeleteChildren(self.root)
3005	self.GSASprojectfile = ''
3006	self.HKL = []
3007	if self.G2plotNB.plotList:
3008	self.G2plotNB.clear()
3009	finally:
3010	dlg.Destroy()
3011	if result != wx.ID_OK: return
3012
3013	if not filename:
3014	if self.dataDisplay: self.dataDisplay.Destroy()
3015	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
3016	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
3017	try:
3018	if dlg.ShowModal() != wx.ID_OK: return
3019	self.GSASprojectfile = dlg.GetPath()
3020	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
3021	self.dirname = dlg.GetDirectory()
3022	finally:
3023	dlg.Destroy()
3024	else:
3025	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
3026	self.dirname = os.path.split(filename)[0]
3027
3028	try:
3029	self.StartProject() #open the file if possible
3030	except:
3031	print '\nError opening file ',filename
3032	import traceback
3033	print traceback.format_exc()
3034
3035	def StartProject(self):
3036	'''Opens a GSAS-II project file & selects the 1st available data set to
3037	display (PWDR, HKLF or SASD)
3038	'''
3039
3040	Id = 0
3041	G2IO.ProjFileOpen(self)
3042	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
3043	self.PatternTree.Expand(self.root)
3044	self.HKL = []
3045	item, cookie = self.PatternTree.GetFirstChild(self.root)
3046	while item and not Id:
3047	name = self.PatternTree.GetItemText(item)
3048	if name[:4] in ['PWDR','HKLF','IMG ','PDF ','SASD',]:
3049	Id = item
3050	elif name == 'Controls':
3051	data = self.PatternTree.GetItemPyData(item)
3052	if data:
3053	for item in self.Refine: item.Enable(True)
3054	self.EnableSeqRefineMenu()
3055	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3056	if Id:
3057	self.EnablePlot = True
3058	self.PatternTree.SelectItem(Id)
3059	self.CheckNotebook()
3060	if self.dirname: os.chdir(self.dirname) # to get Mac/Linux to change directory!
3061
3062	def OnFileClose(self, event):
3063	'''Clears the data tree in response to the
3064	File/New Project menu button. User is given option to save
3065	the project.
3066	'''
3067	if self.dataFrame:
3068	self.dataFrame.Clear()
3069	self.dataFrame.SetLabel('GSAS-II data display')
3070	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
3071	try:
3072	result = dlg.ShowModal()
3073	if result == wx.ID_OK:
3074	self.OnFileSaveMenu(event)
3075	if result != wx.ID_CANCEL:
3076	self.GSASprojectfile = ''
3077	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
3078	self.PatternTree.DeleteChildren(self.root)
3079	if self.HKL: self.HKL = []
3080	if self.G2plotNB.plotList:
3081	self.G2plotNB.clear()
3082	finally:
3083	dlg.Destroy()
3084
3085	def OnFileSave(self, event):
3086	'''Save the current project in response to the
3087	File/Save Project menu button
3088	'''
3089
3090	if self.GSASprojectfile:
3091	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
3092	self.CheckNotebook()
3093	G2IO.ProjFileSave(self)
3094	else:
3095	self.OnFileSaveas(event)
3096
3097	def OnFileSaveas(self, event):
3098	'''Save the current project in response to the
3099	File/Save as menu button
3100	'''
3101	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
3102	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
3103	try:
3104	if dlg.ShowModal() == wx.ID_OK:
3105	self.GSASprojectfile = dlg.GetPath()
3106	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
3107	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
3108	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
3109	self.CheckNotebook()
3110	G2IO.ProjFileSave(self)
3111	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
3112	finally:
3113	dlg.Destroy()
3114
3115	def ExitMain(self, event):
3116	'''Called if the main window is closed'''
3117	if self.undofile:
3118	os.remove(self.undofile)
3119	sys.exit()
3120
3121	def OnFileExit(self, event):
3122	'''Called in response to the File/Quit menu button'''
3123	if self.G2plotNB:
3124	self.G2plotNB.Destroy()
3125	if self.dataFrame:
3126	self.dataFrame.Clear()
3127	self.dataFrame.Destroy()
3128	self.Close()
3129
3130	def OnExportPeakList(self,event):
3131	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
3132	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
3133	try:
3134	if dlg.ShowModal() == wx.ID_OK:
3135	self.peaklistfile = dlg.GetPath()
3136	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
3137	file = open(self.peaklistfile,'w')
3138	item, cookie = self.PatternTree.GetFirstChild(self.root)
3139	while item:
3140	name = self.PatternTree.GetItemText(item)
3141	if 'PWDR' in name:
3142	item2, cookie2 = self.PatternTree.GetFirstChild(item)
3143	wave = 0.0
3144	while item2:
3145	name2 = self.PatternTree.GetItemText(item2)
3146	if name2 == 'Instrument Parameters':
3147	Inst = self.PatternTree.GetItemPyData(item2)[0]
3148	Type = Inst['Type'][0]
3149	if 'T' not in Type:
3150	wave = G2mth.getWave(Inst)
3151	elif name2 == 'Peak List':
3152	peaks = self.PatternTree.GetItemPyData(item2)['peaks']
3153	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
3154	file.write("#%s \n" % (name+' Peak List'))
3155	if wave:
3156	file.write('#wavelength = %10.6f\n'%(wave))
3157	if 'T' in Type:
3158	file.write('#%9s %10s %12s %10s %10s %10s %10s %10s\n'%('pos','dsp','int','alp','bet','sig','gam','FWHM'))
3159	else:
3160	file.write('#%9s %10s %12s %10s %10s %10s\n'%('pos','dsp','int','sig','gam','FWHM'))
3161	for peak in peaks:
3162	dsp = G2lat.Pos2dsp(Inst,peak[0])
3163	if 'T' in Type: #TOF - more cols
3164	FWHM = 2.*G2pwd.getgamFW(peak[10],peak[8]) #to get delta-TOF from Gam(peak)
3165	file.write("%10.2f %10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \
3166	(peak[0],dsp,peak[2],np.sqrt(max(0.0001,peak[4])),peak[6],peak[8],peak[10],FWHM))
3167	else: #CW
3168	FWHM = 2.*G2pwd.getgamFW(peak[6],peak[4]) #to get delta-2-theta in deg. from Gam(peak)
3169	file.write("%10.3f %10.5f %12.2f %10.5f %10.5f %10.5f \n" % \
3170	(peak[0],dsp,peak[2],np.sqrt(max(0.0001,peak[4]))/100.,peak[6]/100.,FWHM/100.)) #convert to deg
3171	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3172	file.close()
3173	finally:
3174	dlg.Destroy()
3175
3176	def OnExportHKL(self,event):
3177	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
3178	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
3179	try:
3180	if dlg.ShowModal() == wx.ID_OK:
3181	self.peaklistfile = dlg.GetPath()
3182	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
3183	file = open(self.peaklistfile,'w')
3184	item, cookie = self.PatternTree.GetFirstChild(self.root)
3185	while item:
3186	name = self.PatternTree.GetItemText(item)
3187	if 'PWDR' in name:
3188	item2, cookie2 = self.PatternTree.GetFirstChild(item)
3189	while item2:
3190	name2 = self.PatternTree.GetItemText(item2)
3191	if name2 == 'Reflection Lists':
3192	data = self.PatternTree.GetItemPyData(item2)
3193	phases = data.keys()
3194	for phase in phases:
3195	peaks = data[phase]
3196	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
3197	if 'T' in peaks.get('Type','PXC'):
3198	file.write('%s \n'%(' h k l m d-space TOF wid F**2'))
3199	else:
3200	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
3201	for peak in peaks['RefList']:
3202	FWHM = 2.*G2pwd.getgamFW(peak[7],peak[6])
3203	if 'T' in peaks.get('Type','PXC'):
3204	file.write(" %3d %3d %3d %3d %10.5f %10.2f %10.5f %10.3f \n" % \
3205	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
3206	else:
3207	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
3208	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM/100.,peak[8]))
3209	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
3210	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3211	file.close()
3212	finally:
3213	dlg.Destroy()
3214
3215	def OnExportPDF(self,event):
3216	#need S(Q) and G(R) to be saved here - probably best from selection?
3217	names = ['All']
3218	exports = []
3219	item, cookie = self.PatternTree.GetFirstChild(self.root)
3220	while item:
3221	name = self.PatternTree.GetItemText(item)
3222	if 'PDF' in name:
3223	names.append(name)
3224	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3225	if names:
3226	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
3227	if dlg.ShowModal() == wx.ID_OK:
3228	sel = dlg.GetSelections()
3229	if sel[0] == 0:
3230	exports = names[1:]
3231	else:
3232	for x in sel:
3233	exports.append(names[x])
3234	dlg.Destroy()
3235	if exports:
3236	G2IO.PDFSave(self,exports)
3237
3238	def OnMakePDFs(self,event):
3239	'''Calculates PDFs
3240	'''
3241	sind = lambda x: math.sin(x*math.pi/180.)
3242	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
3243	TextList = ['All PWDR']
3244	PDFlist = []
3245	Names = []
3246	if self.PatternTree.GetCount():
3247	id, cookie = self.PatternTree.GetFirstChild(self.root)
3248	while id:
3249	name = self.PatternTree.GetItemText(id)
3250	Names.append(name)
3251	if 'PWDR' in name:
3252	TextList.append(name)
3253	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3254	if len(TextList) == 1:
3255	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
3256	return
3257	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
3258	try:
3259	if dlg.ShowModal() == wx.ID_OK:
3260	result = dlg.GetSelections()
3261	for i in result: PDFlist.append(TextList[i])
3262	if 0 in result:
3263	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
3264	for item in PDFlist:
3265	PWDRname = item[4:]
3266	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
3267	Data = {
3268	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
3269	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
3270	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
3271	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
3272	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
3273	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
3274	'Lorch':True,}
3275	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
3276	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
3277	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
3278	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
3279	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
3280	for item in self.ExportPDF: item.Enable(True)
3281	finally:
3282	dlg.Destroy()
3283
3284	def GetPWDRdatafromTree(self,PWDRname):
3285	''' Returns powder data from GSASII tree
3286
3287	:param str PWDRname: a powder histogram name as obtained from
3288	:meth:`GSASIIstruct.GetHistogramNames`
3289
3290	:returns: PWDRdata = powder data dictionary with
3291	Powder data arrays, Limits, Instrument Parameters,
3292	Sample Parameters
3293	'''
3294	PWDRdata = {}
3295	try:
3296	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
3297	except ValueError:
3298	PWDRdata['wtFactor'] = 1.0
3299	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
3300	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
3301	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
3302	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
3303	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
3304	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
3305	if 'ranId' not in PWDRdata: # patch, add a random Id
3306	PWDRdata['ranId'] = ran.randint(0,sys.maxint)
3307	if 'ranId' not in PWDRdata['Sample Parameters']: # I hope this becomes obsolete at some point
3308	PWDRdata['Sample Parameters']['ranId'] = PWDRdata['ranId']
3309	return PWDRdata
3310
3311	def GetHKLFdatafromTree(self,HKLFname):
3312	''' Returns single crystal data from GSASII tree
3313
3314	:param str HKLFname: a single crystal histogram name as obtained
3315	from
3316	:meth:`GSASIIstruct.GetHistogramNames`
3317
3318	:returns: HKLFdata = single crystal data list of reflections
3319
3320	'''
3321	HKLFdata = {}
3322	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
3323	# try:
3324	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
3325	# except ValueError:
3326	# HKLFdata['wtFactor'] = 1.0
3327	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
3328	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
3329	return HKLFdata
3330
3331	def GetPhaseData(self):
3332	'''Returns a dict with defined phases.
3333	Note routine :func:`GSASIIstrIO.GetPhaseData` also exists to
3334	get same info from GPX file.
3335	'''
3336	phaseData = {}
3337	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
3338	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
3339	else:
3340	print 'no phases found in GetPhaseData'
3341	sub = None
3342	if sub:
3343	item, cookie = self.PatternTree.GetFirstChild(sub)
3344	while item:
3345	phaseName = self.PatternTree.GetItemText(item)
3346	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
3347	if 'ranId' not in phaseData[phaseName]:
3348	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
3349	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
3350	return phaseData
3351
3352	def GetPhaseInfofromTree(self):
3353	'''Get the phase names and their rId values,
3354	also the histograms used in each phase.
3355
3356	:returns: (phaseRIdList, usedHistograms) where
3357
3358	* phaseRIdList is a list of random Id values for each phase
3359	* usedHistograms is a dict where the keys are the phase names
3360	and the values for each key are a list of the histogram names
3361	used in each phase.
3362	'''
3363	phaseRIdList = []
3364	usedHistograms = {}
3365	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
3366	if sub:
3367	item, cookie = self.PatternTree.GetFirstChild(sub)
3368	while item:
3369	phaseName = self.PatternTree.GetItemText(item)
3370	ranId = self.PatternTree.GetItemPyData(item).get('ranId')
3371	if ranId: phaseRIdList.append(ranId)
3372	data = self.PatternTree.GetItemPyData(item)
3373	UseList = data['Histograms']
3374	usedHistograms[phaseName] = UseList.keys()
3375	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
3376	return phaseRIdList,usedHistograms
3377
3378	def GetPhaseNames(self):
3379	'''Returns a list of defined phases.
3380	Note routine :func:`GSASIIstrIO.GetPhaseNames` also exists to
3381	get same info from GPX file.
3382	'''
3383	phaseNames = []
3384	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
3385	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
3386	else:
3387	print 'no phases found in GetPhaseNames'
3388	sub = None
3389	if sub:
3390	item, cookie = self.PatternTree.GetFirstChild(sub)
3391	while item:
3392	phase = self.PatternTree.GetItemText(item)
3393	phaseNames.append(phase)
3394	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
3395	return phaseNames
3396
3397	def GetHistogramNames(self,hType):
3398	""" Returns a list of histogram names found in the GSASII data tree
3399	Note routine :func:`GSASIIstrIO.GetHistogramNames` also exists to
3400	get same info from GPX file.
3401
3402	:param str hType: list of histogram types
3403	:return: list of histogram names
3404
3405	"""
3406	HistogramNames = []
3407	if self.PatternTree.GetCount():
3408	item, cookie = self.PatternTree.GetFirstChild(self.root)
3409	while item:
3410	name = self.PatternTree.GetItemText(item)
3411	if name[:4] in hType:
3412	HistogramNames.append(name)
3413	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
3414
3415	return HistogramNames
3416
3417	def GetUsedHistogramsAndPhasesfromTree(self):
3418	''' Returns all histograms that are found in any phase
3419	and any phase that uses a histogram.
3420	This also assigns numbers to used phases and histograms by the
3421	order they appear in the file.
3422	Note routine :func:`GSASIIstrIO.GetUsedHistogramsAndPhasesfromTree` also exists to
3423	get same info from GPX file.
3424
3425	:returns: (Histograms,Phases)
3426
3427	* Histograms = dictionary of histograms as {name:data,...}
3428	* Phases = dictionary of phases that use histograms
3429	'''
3430	Histograms = {}
3431	Phases = {}
3432	phaseNames = self.GetPhaseNames()
3433	phaseData = self.GetPhaseData()
3434	histoList = self.GetHistogramNames(['PWDR','HKLF'])
3435
3436	for phase in phaseData:
3437	Phase = phaseData[phase]
3438	pId = phaseNames.index(phase)
3439	Phase['pId'] = pId
3440	if Phase['Histograms']:
3441	if phase not in Phases:
3442	Phases[phase] = Phase
3443	for hist in Phase['Histograms']:
3444	if 'Use' not in Phase['Histograms'][hist]: #patch: add Use flag as True
3445	Phase['Histograms'][hist]['Use'] = True
3446	if hist not in Histograms and Phase['Histograms'][hist]['Use']:
3447	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
3448	if item:
3449	if 'PWDR' in hist[:4]:
3450	Histograms[hist] = self.GetPWDRdatafromTree(item)
3451	elif 'HKLF' in hist[:4]:
3452	Histograms[hist] = self.GetHKLFdatafromTree(item)
3453	hId = histoList.index(hist)
3454	Histograms[hist]['hId'] = hId
3455	else: # would happen if a referenced histogram were renamed or deleted
3456	print('For phase "'+str(phase)+
3457	'" unresolved reference to histogram "'+str(hist)+'"')
3458	#G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
3459	G2obj.IndexAllIds(Histograms=Histograms,Phases=phaseData)
3460	return Histograms,Phases
3461
3462	def MakeLSParmDict(self):
3463	'''Load all parameters used for computation from the tree into a
3464	dict of paired values [value, refine flag]. Note that this is
3465	different than the parmDict used in the refinement, which only has
3466	values.
3467
3468	Note that similar things are done in
3469	:meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and
3470	:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
3471	a GPX file).
3472
3473	:returns: (parmDict,varyList) where:
3474
3475	* parmDict is a dict with values and refinement flags
3476	for each parameter and
3477	* varyList is a list of variables (refined parameters).
3478	'''
3479	parmDict = {}
3480	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
3481	for phase in Phases:
3482	if 'pId' not in Phases[phase]:
3483	self.ErrorDialog('View parameter error','You must run least squares at least once')
3484	raise Exception,'No pId for phase '+str(phase)
3485	rigidbodyDict = self.PatternTree.GetItemPyData(
3486	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
3487	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
3488	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
3489	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,maxSSwave = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
3490	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
3491	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
3492	varyList = rbVary+phaseVary+hapVary+histVary
3493	parmDict.update(rbDict)
3494	parmDict.update(phaseDict)
3495	parmDict.update(hapDict)
3496	parmDict.update(histDict)
3497	for parm in parmDict:
3498	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
3499	'Omega','Chi','Phi','nDebye','nPeaks']:
3500	parmDict[parm] = [parmDict[parm],'-']
3501	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
3502	parmDict[parm] = [parmDict[parm],'-']
3503	elif parm in varyList:
3504	parmDict[parm] = [parmDict[parm],'T']
3505	else:
3506	parmDict[parm] = [parmDict[parm],'F']
3507	# for i in parmDict: print i,'\t',parmDict[i]
3508	# fl = open('parmDict.dat','wb')
3509	# import cPickle
3510	# cPickle.dump(parmDict,fl,1)
3511	# fl.close()
3512	return parmDict,varyList
3513
3514	def ShowLSParms(self,event):
3515	'''Displays a window showing all parameters in the refinement.
3516	Called from the Calculate/View LS Parms menu.
3517	'''
3518	parmDict,varyList = self.MakeLSParmDict()
3519	parmValDict = {}
3520	for i in parmDict:
3521	parmValDict[i] = parmDict[i][0]
3522
3523	reqVaryList = tuple(varyList) # save requested variables
3524	try:
3525	# process constraints
3526	sub = G2gd.GetPatternTreeItemId(self,self.root,'Constraints')
3527	Constraints = self.PatternTree.GetItemPyData(sub)
3528	constList = []
3529	for item in Constraints:
3530	if item.startswith('_'): continue
3531	constList += Constraints[item]
3532	G2mv.InitVars()
3533	constrDict,fixedList,ignored = G2stIO.ProcessConstraints(constList)
3534	groups,parmlist = G2mv.GroupConstraints(constrDict)
3535	G2mv.GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList,parmValDict)
3536	G2mv.Map2Dict(parmValDict,varyList)
3537	except:
3538	pass
3539	dlg = G2gd.ShowLSParms(self,'Least Squares Parameters',parmValDict,varyList,reqVaryList)
3540	dlg.ShowModal()
3541	dlg.Destroy()
3542
3543	def OnRefine(self,event):
3544	'''Perform a refinement.
3545	Called from the Calculate/Refine menu.
3546	'''
3547	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3548	if Id:
3549	dlg = wx.MessageDialog(
3550	self,
3551	'Your last refinement was sequential. Continue with "Refine", removing previous sequential results?',
3552	'Remove sequential results?',wx.OK\|wx.CANCEL)
3553	if dlg.ShowModal() == wx.ID_OK:
3554	self.PatternTree.Delete(Id)
3555	dlg.Destroy()
3556	else:
3557	dlg.Destroy()
3558	return
3559	self.OnFileSave(event)
3560	# check that constraints are OK here
3561	errmsg, warnmsg = G2stIO.ReadCheckConstraints(self.GSASprojectfile)
3562	if errmsg:
3563	self.ErrorDialog('Refinement error',errmsg)
3564	return
3565	if warnmsg:
3566	print('Conflict between refinment flag settings and constraints:\n'+
3567	warnmsg+'\nRefinement not possible')
3568	self.ErrorDialog('Refinement Flag Error',
3569	'Conflict between refinement flag settings and constraints:\n'+
3570	warnmsg+'\nRefinement not possible')
3571	return
3572	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
3573	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT,
3574	parent=self)
3575	Size = dlg.GetSize()
3576	if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0
3577	dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x
3578	dlg.CenterOnParent()
3579	Rw = 100.00
3580	oldId = self.PatternTree.GetSelection() #retain current selection
3581	oldPath = self.GetTreeItemsList(oldId)
3582	parentName = ''
3583	oldName = self.PatternTree.GetItemText(oldId)
3584	parentId = self.PatternTree.GetItemParent(oldId)
3585	if parentId:
3586	parentName = self.PatternTree.GetItemText(parentId) #find the current data tree name
3587	if 'Phases' in parentName:
3588	tabId = self.dataDisplay.GetSelection()
3589	try:
3590	OK,Msg = G2stMn.Refine(self.GSASprojectfile,dlg)
3591	finally:
3592	dlg.Update(101.) # forces the Auto_Hide; needed after move w/Win & wx3.0
3593	dlg.Destroy()
3594	wx.Yield()
3595	if OK:
3596	Rw = Msg
3597	dlg2 = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
3598	try:
3599	if dlg2.ShowModal() == wx.ID_OK:
3600	Id = 0
3601	self.PatternTree.DeleteChildren(self.root)
3602	self.HKL = []
3603	G2IO.ProjFileOpen(self)
3604	Id = self.root
3605	txt = None
3606	for txt in oldPath:
3607	Id = G2gd.GetPatternTreeItemId(self, Id, txt)
3608	self.PickIdText = None #force reload of page
3609	self.PickId = Id
3610	self.PatternTree.SelectItem(Id)
3611	G2gd.MovePatternTreeToGrid(self,Id)
3612	finally:
3613	dlg2.Destroy()
3614	else:
3615	self.ErrorDialog('Refinement error',Msg)
3616
3617	def OnSeqRefine(self,event):
3618	'''Perform a sequential refinement.
3619	Called from the Calculate/Sequential refine menu.
3620	'''
3621	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3622	if not Id:
3623	Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
3624	self.PatternTree.SetItemPyData(Id,{})
3625	Controls = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Controls'))
3626	Controls['ShowCell'] = True
3627	self.OnFileSave(event)
3628	# check that constraints are OK here
3629	errmsg, warnmsg = G2stIO.ReadCheckConstraints(self.GSASprojectfile)
3630	if errmsg:
3631	self.ErrorDialog('Refinement error',errmsg)
3632	return
3633	if warnmsg:
3634	print('Conflict between refinment flag settings and constraints:\n'+
3635	warnmsg+'\nRefinement not possible')
3636	self.ErrorDialog('Refinement Flag Error',
3637	'Conflict between refinment flag settings and constraints:\n'+
3638	warnmsg+'\nRefinement not possible')
3639	return
3640	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
3641	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT,
3642	parent=self)
3643	Size = dlg.GetSize()
3644	if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0
3645	dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x
3646	dlg.CenterOnParent()
3647	try:
3648	OK,Msg = G2stMn.SeqRefine(self.GSASprojectfile,dlg)
3649	finally:
3650	dlg.Update(101.) # forces the Auto_Hide; needed after move w/Win & wx3.0
3651	dlg.Destroy()
3652	wx.Yield()
3653	if OK:
3654	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
3655	try:
3656	if dlg.ShowModal() == wx.ID_OK:
3657	Id = 0
3658	self.PickIdText = None #force reload of PickId contents
3659	self.PatternTree.DeleteChildren(self.root)
3660	if len(self.HKL): self.HKL = []
3661	if self.G2plotNB.plotList:
3662	self.G2plotNB.clear()
3663	G2IO.ProjFileOpen(self)
3664	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequential results')
3665	self.PatternTree.SelectItem(Id)
3666
3667	finally:
3668	dlg.Destroy()
3669	else:
3670	self.ErrorDialog('Sequential refinement error',Msg)
3671
3672	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
3673	'Display an error message'
3674	result = None
3675	if parent is None:
3676	dlg = wx.MessageDialog(self, message, title, wtype)
3677	else:
3678	dlg = wx.MessageDialog(parent, message, title, wtype)
3679	dlg.CenterOnParent() # not working on Mac
3680	try:
3681	result = dlg.ShowModal()
3682	finally:
3683	dlg.Destroy()
3684	return result
3685
3686	def OnSaveMultipleImg(self,event):
3687	'''Select and save multiple image parameter and mask files
3688	'''
3689	G2IO.SaveMultipleImg(self)
3690
3691	class GSASIImain(wx.App):
3692	'''Defines a wxApp for GSAS-II
3693
3694	Creates a wx frame (self.main) which contains the display of the
3695	data tree.
3696	'''
3697	def OnInit(self):
3698	'''Called automatically when the app is created.'''
3699	import platform
3700	if '2.7' not in sys.version[:5]:
3701	dlg = wx.MessageDialog(None,
3702	'GSAS-II requires Python 2.7.x\n Yours is '+sys.version.split()[0],
3703	'Python version error', wx.OK)
3704	try:
3705	result = dlg.ShowModal()
3706	finally:
3707	dlg.Destroy()
3708	sys.exit()
3709	self.main = GSASII(None)
3710	self.main.Show()
3711	self.SetTopWindow(self.main)
3712	# save the current package versions
3713	self.main.PackageVersions = []
3714	self.main.PackageVersions.append(['Python',sys.version.split()[0]])
3715	for p in (wx,mpl,np,sp,ogl):
3716	self.main.PackageVersions.append([p.__name__,p.__version__])
3717	try:
3718	self.main.PackageVersions.append([Image.__name__,Image.VERSION])
3719	except:
3720	try:
3721	from PIL import PILLOW_VERSION
3722	self.main.PackageVersions.append([Image.__name__,PILLOW_VERSION])
3723	except:
3724	pass
3725	self.main.PackageVersions.append([' Platform',sys.platform+' '+platform.architecture()[0]+' '+platform.machine()])
3726
3727	# self.main.PackageVersions = {}
3728	# self.main.PackageVersions['Python'] = sys.version.split()[0]
3729	# for p in (wx,mpl,np,sp,ogl):
3730	# self.main.PackageVersions[p.__name__] = p.__version__
3731	# try:
3732	# self.main.PackageVersions[Image.__name__] = Image.VERSION
3733	# except:
3734	# try:
3735	# from PIL import PILLOW_VERSION
3736	# self.main.PackageVersions[Image.__name__] = PILLOW_VERSION
3737	# except:
3738	# pass
3739	# self.main.PackageVersions[' Platform'] = sys.platform+' '+platform.architecture()[0]+' '+platform.machine()
3740	# DEBUG: jump to sequential results
3741	#Id = G2gd.GetPatternTreeItemId(self.main,self.main.root,'Sequential results')
3742	#self.main.PatternTree.SelectItem(Id)
3743	# end DEBUG
3744	return True
3745	# def MacOpenFile(self, filename):
3746	# '''Called on Mac every time a file is dropped on the app when it is running,
3747	# treat this like a File/Open project menu action.
3748	# Should be ignored on other platforms
3749	# '''
3750	# # PATCH: Canopy 1.4 script main seems dropped on app; ignore .py files
3751	# print 'MacOpen',filename
3752	# if os.path.splitext(filename)[1] == '.py': return
3753	# # end PATCH
3754	# self.main.OnFileOpen(None,filename)
3755	# removed because this gets triggered when a file is on the command line in canopy 1.4 -- not likely used anyway
3756
3757	def main():
3758	'''Start up the GSAS-II application'''
3759	#application = GSASIImain() # don't redirect output, someday we
3760	# may want to do this if we can
3761	application = GSASIImain(0)
3762	if GSASIIpath.GetConfigValue('wxInspector'):
3763	import wx.lib.inspection as wxeye
3764	wxeye.InspectionTool().Show()
3765
3766	#application.main.OnRefine(None)
3767	application.MainLoop()
3768
3769	if __name__ == '__main__':
3770	# print versions
3771	print "Python module versions loaded:"
3772	print "python: ",sys.version.split()[0]
3773	print "wxpython: ",wx.__version__
3774	print "matplotlib: ",mpl.__version__
3775	print "numpy: ",np.__version__
3776	print "scipy: ",sp.__version__
3777	print "OpenGL: ",ogl.__version__
3778	try:
3779	from PIL import Image
3780	try:
3781	from PIL import PILLOW_VERSION
3782	version = PILLOW_VERSION
3783	except:
3784	version = Image.VERSION
3785	print "pillow: ",version
3786	except ImportError:
3787	try:
3788	import Image
3789	print "Image (PIL):",Image.VERSION
3790	except ImportError:
3791	print "Image module not present; Note that PIL (Python Imaging Library) or pillow is needed for some image operations"
3792	try:
3793	import mkl
3794	print "Max threads ",mkl.get_max_threads()
3795	except:
3796	pass
3797	import platform
3798	print "Platform info:",sys.platform,platform.architecture()[0],platform.machine()
3799	#print "wxPython description",wx.PlatformInfo
3800	print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber())
3801	GSASIIpath.InvokeDebugOpts()
3802	main() # start the GUI

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