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source: trunk/GSASII.py @ 1123

Last change on this file since 1123 was 1121, checked in by vondreele, 12 years ago
reload binwin2.7 & binwin64-2.7 after fix to polymask.for fix integration problem for polygon masks now have 'frame' mask - outside of frame is excluded from integration
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 126.1 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2013-10-23 20:14:27 +0000 (Wed, 23 Oct 2013) $
6	# $Author: toby $
7	# $Revision: 1121 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1121 2013-10-23 20:14:27Z toby $
10	########### SVN repository information ###################
11	'''
12	GSAS-II Main Module
13	=====================
14
15	Main routines for the GSAS-II program
16	'''
17
18	import os
19	import sys
20	import math
21	import copy
22	import random as ran
23	import time
24	import copy
25	import glob
26	import imp
27	import inspect
28	import numpy as np
29	import scipy as sp
30	import wx
31	import matplotlib as mpl
32	try:
33	import OpenGL as ogl
34	except ImportError:
35	print('*******************************************************')
36	print('PyOpenGL is missing from your python installation')
37	print(' - we will try to install it')
38	print('*******************************************************')
39	def install_with_easyinstall(package):
40	try:
41	print "trying a system-wide PyOpenGl install"
42	easy_install.main(['-f',os.path.split(__file__)[0],package])
43	return
44	except:
45	pass
46	try:
47	print "trying a user level PyOpenGl install"
48	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
49	return
50	except:
51	print "Install of '+package+' failed. Please report this information:"
52	import traceback
53	print traceback.format_exc()
54	sys.exit()
55	from setuptools.command import easy_install
56	install_with_easyinstall('PyOpenGl')
57	print('*******************************************************')
58	print('OpenGL has been installed. Please restart GSAS-II')
59	print('*******************************************************')
60	sys.exit()
61
62	# load the GSAS routines
63	import GSASIIpath
64	GSASIIpath.SetVersionNumber("$Revision: 1121 $")
65	import GSASIIIO as G2IO
66	import GSASIIgrid as G2gd
67	import GSASIIplot as G2plt
68	import GSASIIpwd as G2pwd
69	import GSASIIpwdGUI as G2pdG
70	import GSASIIspc as G2spc
71	import GSASIIstrMain as G2stMn
72	import GSASIIstrIO as G2stIO
73	import GSASIImapvars as G2mv
74
75	#wx inspector - use as needed
76	wxInspector = False
77
78	# print versions
79	print "Python module versions loaded:"
80	print "python: ",sys.version[:5]
81	print "wxpython: ",wx.__version__
82	print "matplotlib: ",mpl.__version__
83	print "numpy: ",np.__version__
84	print "scipy: ",sp.__version__
85	print "OpenGL: ",ogl.__version__
86	try:
87	import mkl
88	print "Max threads ",mkl.get_max_threads()
89	except:
90	pass
91	# print "MKL module not present"
92	__version__ = '0.2.0'
93	G2gd.__version__ = __version__
94	print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber())
95
96	# useful degree trig functions
97	sind = lambda x: math.sin(x*math.pi/180.)
98	cosd = lambda x: math.cos(x*math.pi/180.)
99	tand = lambda x: math.tan(x*math.pi/180.)
100	asind = lambda x: 180.*math.asin(x)/math.pi
101	acosd = lambda x: 180.*math.acos(x)/math.pi
102	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
103
104	def create(parent):
105	return GSASII(parent)
106
107	class GSASII(wx.Frame):
108	'''Define the main GSAS-II frame and its associated menu items
109	'''
110	def _Add_FileMenuItems(self, parent):
111	item = parent.Append(
112	help='Open a GSAS-II project file (*.gpx)', id=wx.ID_ANY,
113	kind=wx.ITEM_NORMAL,text='&Open project...')
114	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId())
115	item = parent.Append(
116	help='Save project under current name', id=wx.ID_ANY,
117	kind=wx.ITEM_NORMAL,text='&Save project')
118	self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId())
119	item = parent.Append(
120	help='Save current project to new file', id=wx.ID_ANY,
121	kind=wx.ITEM_NORMAL,text='Save project as...')
122	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId())
123	item = parent.Append(
124	help='Create empty new project, saving current is optional', id=wx.ID_ANY,
125	kind=wx.ITEM_NORMAL,text='&New project')
126	self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId())
127	item = parent.Append(
128	help='Exit from GSAS-II', id=wx.ID_ANY,
129	kind=wx.ITEM_NORMAL,text='&Exit')
130	self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId())
131
132	def _Add_DataMenuItems(self,parent):
133	item = parent.Append(
134	help='',id=wx.ID_ANY,
135	kind=wx.ITEM_NORMAL,
136	text='Read image data...')
137	self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId())
138	item = parent.Append(
139	help='',id=wx.ID_ANY,
140	kind=wx.ITEM_NORMAL,
141	text='Read Powder Pattern Peaks...')
142	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId())
143	item = parent.Append(
144	help='',id=wx.ID_ANY,
145	kind=wx.ITEM_NORMAL,
146	text='Sum powder data')
147	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId())
148	item = parent.Append(
149	help='',id=wx.ID_ANY,
150	kind=wx.ITEM_NORMAL,
151	text='Sum image data')
152	self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId())
153	item = parent.Append(
154	help='',id=wx.ID_ANY,
155	kind=wx.ITEM_NORMAL,
156	text='Add phase')
157	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId())
158	item = parent.Append(
159	help='',id=wx.ID_ANY,
160	kind=wx.ITEM_NORMAL,
161	text='Delete phase')
162	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId())
163	item = parent.Append(
164	help='',id=wx.ID_ANY,
165	kind=wx.ITEM_NORMAL,
166	text='Rename data')
167	self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId())
168	item = parent.Append(
169	help='',id=wx.ID_ANY,
170	kind=wx.ITEM_NORMAL,
171	text='Delete data')
172	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId())
173
174	def _Add_CalculateMenuItems(self,parent):
175	item = parent.Append(help='Make new PDFs from selected powder patterns',
176	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs')
177	self.MakePDF.append(item)
178	# item.Enable(False)
179	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId())
180
181	item = parent.Append(help='View least squares parameters',
182	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms')
183	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=item.GetId())
184
185	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
186	text='&Refine')
187	if len(self.Refine): # extend state for new menus to match main (on mac)
188	state = self.Refine[0].IsEnabled()
189	else:
190	state = False
191	item.Enable(state)
192	self.Refine.append(item)
193	self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
194
195	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
196	text='Sequental refine')
197	if len(self.SeqRefine): # extend state for new menus to match main (on mac)
198	state = self.SeqRefine[0].IsEnabled()
199	else:
200	state = False
201	item.Enable(state)
202	self.SeqRefine.append(item)
203	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId())
204
205	def _init_Imports(self):
206	'''import all the G2phase.py & G2sfact.py & G2pwd*.py files that
207	are found in the path
208	'''
209
210	self.ImportPhaseReaderlist = []
211	self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase')
212	self.ImportSfactReaderlist = []
213	self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor')
214	self.ImportPowderReaderlist = []
215	self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data')
216	self.ImportMenuId = {}
217
218	def _init_Import_routines(self,prefix,readerlist,errprefix):
219	'''import all the import readers matching the prefix
220	'''
221	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
222	#pathlist = sys.path[:]
223	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
224	#path2GSAS2 = os.path.join(
225	# os.path.dirname(os.path.realpath(__file__)), # location of this file
226	# 'imports')
227	pathlist = sys.path[:]
228	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
229
230	filelist = []
231	for path in pathlist:
232	for filename in glob.iglob(os.path.join(
233	path,
234	"G2"+prefix+"*.py")):
235	filelist.append(filename)
236	#print 'debug: found',filename
237	filelist = sorted(list(set(filelist))) # remove duplicates
238	for filename in filelist:
239	path,rootname = os.path.split(filename)
240	pkg = os.path.splitext(rootname)[0]
241	try:
242	fp = None
243	fp, fppath,desc = imp.find_module(pkg,[path,])
244	pkg = imp.load_module(pkg,fp,fppath,desc)
245	for clss in inspect.getmembers(pkg): # find classes defined in package
246	if clss[0].startswith('_'): continue
247	if inspect.isclass(clss[1]):
248	# check if we have the required methods
249	for m in 'Reader','ExtensionValidator','ContentsValidator':
250	if not hasattr(clss[1],m): break
251	if not callable(getattr(clss[1],m)): break
252	else:
253	reader = clss[1]() # create an import instance
254	readerlist.append(reader)
255	except AttributeError:
256	print 'Import_'+errprefix+': Attribute Error'+str(filename)
257	pass
258	except ImportError:
259	print 'Import_'+errprefix+': Error importing file'+str(filename)
260	pass
261	if fp: fp.close()
262
263	def OnImportGeneric(self,reader,readerlist,label,multiple=False):
264	'''Used to import Phases, powder dataset or single
265	crystal datasets (structure factor tables) using reader objects
266	subclassed from GSASIIIO.ImportPhase, GSASIIIO.ImportStructFactor
267	or GSASIIIO.ImportPowderData. If a reader is specified, only
268	that will be attempted, but if no reader is specified, every one
269	that is potentially compatible (by file extension) will
270	be tried on the selected file(s).
271
272	:param readerobject reader: This will be a reference to
273	a particular object to be used to read a file or None,
274	if every appropriate reader should be used.
275
276	:param list readerlist: a list of reader objects appropriate for
277	the current read attempt. At present, this will be either
278	self.ImportPhaseReaderlist, self.ImportSfactReaderlist or
279	self.ImportPowderReaderlist (defined in _init_Imports from
280	the files found in the path), but in theory this list could
281	be tailored. Used only when reader is None.
282
283	:param str label: string to place on the open file dialog:
284	Open `label` input file
285
286	:param bool multiple: True if multiple files can be selected
287	in the file dialog. False is default. At present True is used
288	only for reading of powder data.
289
290	:returns: a list of reader objects (rd_list) that were able
291	to read the specified file(s). This list may be empty.
292	'''
293	self.lastimport = ''
294	self.zipfile = None
295	if reader is None:
296	multiple = False
297	#print "use all formats"
298	choices = "any file (.)\|."
299	choices += "\|zip archive (.zip)\|*.zip"
300	extdict = {}
301	# compile a list of allowed extensions
302	for rd in readerlist:
303	fmt = rd.formatName
304	for extn in rd.extensionlist:
305	if not extdict.get(extn): extdict[extn] = []
306	extdict[extn] += [fmt,]
307	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
308	fmt = ''
309	for f in extdict[extn]:
310	if fmt != "": fmt += ', '
311	fmt += f
312	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
313	else:
314	readerlist = [reader,]
315	# compile a list of allowed extensions
316	choices = reader.formatName + " file ("
317	w = ""
318	for extn in reader.extensionlist:
319	if w != "": w += ";"
320	w += "*" + extn
321	choices += w + ")\|" + w
322	choices += "\|zip archive (.zip)\|*.zip"
323	if not reader.strictExtension:
324	choices += "\|any file (.)\|."
325	# get the file(s)
326	if multiple:
327	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
328	else:
329	mode = style=wx.OPEN \| wx.CHANGE_DIR
330	dlg = wx.FileDialog(self, message="Choose "+label+" input file",
331	defaultFile="",wildcard=choices, style=mode)
332	try:
333	if dlg.ShowModal() == wx.ID_OK:
334	if multiple:
335	filelist = dlg.GetPaths()
336	if len(filelist) == 0: return []
337	else:
338	filename = dlg.GetPath()
339	filelist = [filename,]
340	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
341	else: # cancel was pressed
342	return []
343	finally:
344	dlg.Destroy()
345	rd_list = []
346	filelist1 = []
347	for filename in filelist:
348	# is this a zip file?
349	if os.path.splitext(filename)[1].lower() == '.zip':
350	extractedfiles = G2IO.ExtractFileFromZip(
351	filename,parent=self,
352	multipleselect=True)
353	if extractedfiles is None: continue # error or Cancel
354	if extractedfiles != filename:
355	self.zipfile = filename # save zip name
356	filelist1 += extractedfiles
357	continue
358	filelist1.append(filename)
359	filelist = filelist1
360	for filename in filelist:
361	# is this a zip file?
362	if os.path.splitext(filename)[1].lower() == '.zip':
363	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
364	if extractedfile is None: continue # error or Cancel
365	if extractedfile != filename:
366	filename,self.zipfile = extractedfile,filename # now use the file that was created
367	# set what formats are compatible with this file
368	primaryReaders = []
369	secondaryReaders = []
370	for r in readerlist:
371	flag = r.ExtensionValidator(filename)
372	if flag is None:
373	secondaryReaders.append(r)
374	elif flag:
375	primaryReaders.append(r)
376	if len(secondaryReaders) + len(primaryReaders) == 0:
377	self.ErrorDialog('No Format','No matching format for file '+filename)
378	return []
379
380	fp = None
381	msg = ''
382	try:
383	fp = open(filename,'Ur')
384	if len(filelist) == 1:
385	# confirm we have the right file
386	rdmsg = 'File '+str(filename)+' begins:\n\n'
387	for i in range(3):
388	rdmsg += fp.readline()
389	rdmsg += '\n\nDo you want to read this file?'
390	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
391	rdmsg = 'File '+str(
392	filename)+' is a binary file. Do you want to read this file?'
393	result = wx.ID_NO
394	# it would be better to use something that
395	# would resize better, but this will do for now
396	dlg = wx.MessageDialog(
397	self, rdmsg,
398	'Is this the file you want?',
399	wx.YES_NO \| wx.ICON_QUESTION,
400	)
401	dlg.SetSize((700,300)) # does not resize on Mac
402	try:
403	result = dlg.ShowModal()
404	finally:
405	dlg.Destroy()
406	if result == wx.ID_NO: return []
407
408	self.lastimport = filename
409	# try the file first with Readers that specify the
410	# files extension and later with ones that allow it
411	flag = False
412	for rd in primaryReaders+secondaryReaders:
413	try:
414	fp.seek(0) # rewind
415	if not rd.ContentsValidator(fp): continue # rejected on cursory check
416	repeat = True
417	rdbuffer = {} # create temporary storage for file reader
418	block = 0
419	while repeat:
420	block += 1
421	repeat = False
422	fp.seek(0) # rewind
423	rd.objname = os.path.basename(filename)
424	flag = rd.Reader(filename,fp,self,
425	buffer=rdbuffer,
426	blocknum=block)
427	if flag:
428	rd_list.append(copy.deepcopy(rd)) # success
429	if rd.repeat: repeat = True
430	except:
431	import traceback
432	print traceback.format_exc()
433	msg += '\nError reading file '+filename+' with format '+ rd.formatName
434	#self.ErrorDialog('Read Error',
435	# 'Error reading file '+filename
436	# +' with format '+ rd.formatName)
437	continue
438	if flag:
439	if rd.warnings:
440	self.ErrorDialog('Read Warning','The '+ rd.formatName+
441	' reader reported a warning message:\n\n'+
442	rd.warnings)
443	break # success reading
444	else:
445	if reader:
446	self.ErrorDialog('Read Error','The '+ rd.formatName+
447	' reader was not able to read file '+filename+msg)
448	else:
449	self.ErrorDialog('Read Error','No reader is able to read file '+filename+msg)
450	except:
451	import traceback
452	print traceback.format_exc()
453	self.ErrorDialog('Open Error','Error on open of file '+filename)
454	if fp: fp.close()
455	return rd_list
456
457	def _Add_ImportMenu_Phase(self,parent):
458	'''configure the Import Phase menus accord to the readers found in _init_Imports
459	'''
460	submenu = wx.Menu()
461	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
462	submenu, help='Import phase data')
463	for reader in self.ImportPhaseReaderlist:
464	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
465	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
466	self.ImportMenuId[item.GetId()] = reader
467	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
468	item = submenu.Append(wx.ID_ANY,
469	help='Import phase data, use file to try to determine format',
470	kind=wx.ITEM_NORMAL,
471	text='guess format from file')
472	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
473
474	def OnImportPhase(self,event):
475	'''Called in response to an Import/Phase/... menu item
476	to read phase information.
477	dict self.ImportMenuId is used to look up the specific
478	reader item associated with the menu item, which will be
479	None for the last menu item, which is the "guess" option
480	where all appropriate formats will be tried.
481	'''
482	# look up which format was requested
483	reqrdr = self.ImportMenuId.get(event.GetId())
484	rdlist = self.OnImportGeneric(reqrdr,
485	self.ImportPhaseReaderlist,
486	'phase')
487	if len(rdlist) == 0: return
488	# for now rdlist is only expected to have one element
489	# but this will allow multiple phases to be imported
490	self.CheckNotebook()
491	for rd in rdlist:
492	dlg = wx.TextEntryDialog( # allow editing of phase name
493	self, 'Enter the name for the new phase',
494	'Edit phase name', rd.Phase['General']['Name'],
495	style=wx.OK)
496	dlg.CenterOnParent()
497	if dlg.ShowModal() == wx.ID_OK:
498	rd.Phase['General']['Name'] = dlg.GetValue()
499	dlg.Destroy()
500	PhaseName = rd.Phase['General']['Name']
501	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
502	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
503	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
504	else:
505	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
506	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
507	self.PatternTree.SetItemPyData(psub,rd.Phase)
508	self.PatternTree.Expand(self.root) # make sure phases are seen
509	self.PatternTree.Expand(sub)
510	self.PatternTree.Expand(psub)
511	return # success
512
513	def _Add_ImportMenu_Sfact(self,parent):
514	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
515	'''
516	submenu = wx.Menu()
517	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
518	submenu, help='Import Structure Factor data')
519	for reader in self.ImportSfactReaderlist:
520	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
521	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
522	self.ImportMenuId[item.GetId()] = reader
523	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
524	item = submenu.Append(wx.ID_ANY,
525	help='Import Structure Factor, use file to try to determine format',
526	kind=wx.ITEM_NORMAL,
527	text='guess format from file')
528	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
529
530	def OnImportSfact(self,event):
531	'''Called in response to an Import/Structure Factor/... menu item
532	to read single crystal datasets.
533	dict self.ImportMenuId is used to look up the specific
534	reader item associated with the menu item, which will be
535	None for the last menu item, which is the "guess" option
536	where all appropriate formats will be tried.
537	'''
538	# look up which format was requested
539	reqrdr = self.ImportMenuId.get(event.GetId())
540	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
541	'Structure Factor')
542	if len(rdlist) == 0: return
543	self.CheckNotebook()
544	for rd in rdlist:
545	HistName = rd.objname
546	if len(rdlist) <= 2:
547	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
548	self, 'Enter the name for the new Structure Factor',
549	'Edit Structure Factor name', HistName,
550	style=wx.OK)
551	dlg.CenterOnParent()
552	if dlg.ShowModal() == wx.ID_OK:
553	HistName = dlg.GetValue()
554	dlg.Destroy()
555	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
556	Id = self.PatternTree.AppendItem(parent=self.root,
557	text='HKLF '+HistName)
558	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},rd.RefDict])
559	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
560	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
561	self.PatternTree.SetItemPyData(
562	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
563	rd.Controls)
564	self.PatternTree.SetItemPyData(
565	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
566	self.PatternTree.SelectItem(Id)
567	self.PatternTree.Expand(Id)
568	self.Sngl = Id
569	return # success
570
571	def _Add_ImportMenu_powder(self,parent):
572	'''configure the Powder Data menus accord to the readers found in _init_Imports
573	'''
574	submenu = wx.Menu()
575	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
576	submenu, help='Import Powder data')
577	for reader in self.ImportPowderReaderlist:
578	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
579	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
580	self.ImportMenuId[item.GetId()] = reader
581	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
582	item = submenu.Append(wx.ID_ANY,
583	help='Import powder data, use file to try to determine format',
584	kind=wx.ITEM_NORMAL,text='guess format from file')
585	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
586	submenu.AppendSeparator()
587	item = submenu.Append(wx.ID_ANY,
588	help='Create a powder data set entry that will be simulated',
589	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
590	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
591
592	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
593	'''Read a GSAS-II (new) instrument parameter file
594
595	:param str instfile: name of instrument parameter file
596
597	'''
598	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
599	return None
600	if not os.path.exists(instfile): # no such file
601	return None
602	File = open(instfile,'r')
603	S = File.readline()
604	if not S.startswith('#GSAS-II'): # not a valid file
605	File.close()
606	return None
607	newItems = []
608	newVals = []
609	while S:
610	if S[0] == '#':
611	S = File.readline()
612	continue
613	[item,val] = S[:-1].split(':')
614	newItems.append(item)
615	try:
616	newVals.append(float(val))
617	except ValueError:
618	newVals.append(val)
619	S = File.readline()
620	File.close()
621	# add a second MT dict here. TOF parms? (BHT)
622	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
623
624	def ReadPowderIparm(self,instfile,bank,databanks,rd):
625	'''Read a GSAS (old) instrument parameter file
626
627	:param str instfile: name of instrument parameter file
628
629	:param int bank: the bank number read in the raw data file
630
631	:param int databanks: the number of banks in the raw data file.
632	If the number of banks in the data and instrument parameter files
633	agree, then the sets of banks are assumed to match up and bank
634	is used to select the instrument parameter file. If not, the user
635	is asked to make a selection.
636
637	:param obj rd: the raw data (histogram) data object. This
638	sets rd.instbank.
639
640	'''
641	if not os.path.exists(instfile): # no such file
642	return {}
643	fp = 0
644	try:
645	fp = open(instfile,'Ur')
646	Iparm = {}
647	for S in fp:
648	Iparm[S[:12]] = S[12:-1]
649	except IOError:
650	print('Error reading file:'+str(instfile))
651	if fp:
652	fp.close()
653
654	ibanks = int(Iparm.get('INS BANK ','1').strip())
655	hType = Iparm['INS HTYPE '].strip()
656	if ibanks == 1: # there is only one bank here, return it
657	rd.instbank = 1
658	return Iparm
659	if 'PNT' in hType:
660	rd.instbank = bank
661	elif ibanks != databanks:
662	# number of banks in data and prm file not not agree, need a
663	# choice from a human here
664	choices = []
665	for i in range(1,1+ibanks):
666	choices.append('Bank '+str(i))
667	bank = rd.BlockSelector(
668	choices, self,
669	title='Select an instrument parameter bank for '+
670	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
671	'\nOr use Cancel to select from the default parameter sets',
672	header='Block Selector')
673	if bank is None: return {}
674	# pull out requested bank # bank from the data, and change the bank to 1
675	IparmS = {}
676	for key in Iparm:
677	if key[4:6] == " ":
678	IparmS[key] = Iparm[key]
679	elif int(key[4:6].strip()) == bank:
680	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
681	rd.instbank = bank
682	return IparmS
683
684	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
685	'''Open and read an instrument parameter file for a data file
686	Returns the list of parameters used in the data tree
687
688	:param obj rd: the raw data (histogram) data object.
689
690	:param str prevIparm: not used
691
692	:param str lastIparmfile: Name of last instrument parameter
693	file that was read, or a empty string.
694
695	:param str lastdatafile: Name of last data file that was read.
696
697	:returns: a list of two dicts, the first containing instrument parameters
698	and the second used for future TOF datasets (timemaps?)
699
700	'''
701	def SetPowderInstParms(Iparm, rd):
702	'''extracts values from instrument parameters in rd.instdict
703	or in array Iparm.
704	Create and return the contents of the instrument parameter tree entry.
705	'''
706	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
707	# override inst values with values read from data file
708	if rd.instdict.get('type'):
709	DataType = rd.instdict.get('type')
710	data = [DataType,]
711	instname = Iparm.get('INS 1INAME ')
712	if instname:
713	rd.Sample['InstrName'] = instname.strip()
714	if 'C' in DataType:
715	wave1 = None
716	wave2 = 0.0
717	if rd.instdict.get('wave'):
718	wl = rd.instdict.get('wave')
719	wave1 = wl[0]
720	if len(wl) > 1: wave2 = wl[1]
721	s = Iparm['INS 1 ICONS']
722	if not wave1:
723	wave1 = G2IO.sfloat(s[:10])
724	wave2 = G2IO.sfloat(s[10:20])
725	v = (wave1,wave2,
726	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
727	if not v[1]:
728	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
729	v = (v[0],v[2],v[4])
730	codes = [0,0,0,0]
731	else:
732	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
733	codes = [0,0,0,0,0,0]
734	data.extend(v)
735	v1 = Iparm['INS 1PRCF1 '].split()
736	v = Iparm['INS 1PRCF11'].split()
737	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
738	azm = float(Iparm.get('INS 1DETAZM','0.0'))
739	v = Iparm['INS 1PRCF12'].split()
740	if v1[0] == 3:
741	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
742	else:
743	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
744	codes.extend([0,0,0,0,0,0,0])
745	return [G2IO.makeInstDict(names,data,codes),{}]
746	elif 'T' in DataType:
747	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1',
748	'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
749	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
750	azm = 0.
751	if 'INS 1DETAZM' in Iparm:
752	azm = float(Iparm['INS 1DETAZM'])
753	s = Iparm['INS 1BNKPAR'].split()
754	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
755	s = Iparm['INS 1 ICONS'].split()
756	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
757	s = Iparm['INS 1PRCF1 '].split()
758	pfType = int(s[0])
759	s = Iparm['INS 1PRCF11'].split()
760	if abs(pfType) == 1:
761	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
762	s = Iparm['INS 1PRCF12'].split()
763	data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm])
764	elif abs(pfType) in [3,4,5]:
765	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
766	if abs(pfType) == 4:
767	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm])
768	else:
769	s = Iparm['INS 1PRCF12'].split()
770	data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm])
771	Inst1 = G2IO.makeInstDict(names,data,codes)
772	Inst2 = {}
773	if pfType < 0:
774	Ipab = 'INS 1PAB'+str(-pfType)
775	Npab = int(Iparm[Ipab+' '].strip())
776	Inst2['Pdabc'] = []
777	for i in range(Npab):
778	k = Ipab+str(i+1).rjust(2)
779	s = Iparm[k].split()
780	Inst2['Pdabc'].append([float(t) for t in s])
781	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
782	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
783	if 'INS 1I ITYP' in Iparm:
784	s = Iparm['INS 1I ITYP'].split()
785	Ityp = int(s[0])
786	Tminmax = [float(s[1])1000.,float(s[2])1000.]
787	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
788	if Ityp in [1,2,4]:
789	Inst2['Itype'] = Itypes[Ityp-1]
790	Inst2['Tminmax'] = Tminmax
791	Icoeff = []
792	Iesd = []
793	Icovar = []
794	for i in range(3):
795	s = Iparm['INS 1ICOFF'+str(i+1)].split()
796	Icoeff += [float(S) for S in s]
797	s = Iparm['INS 1IECOF'+str(i+1)].split()
798	Iesd += [float(S) for S in s]
799	for i in range(8):
800	s = Iparm['INS 1IECOR'+str(i+1)].split()
801	Icovar += [float(S) for S in s]
802	Inst2['Icoeff'] = Icoeff
803	Inst2['Iesd'] = Iesd
804	Inst2['Icovar'] = Icovar
805	return [Inst1,Inst2]
806
807	# stuff we might need from the reader
808	filename = rd.powderentry[0]
809	bank = rd.powderentry[2]
810	numbanks = rd.numbanks
811	# is there an instrument parameter file defined for the current data set?
812	if rd.instparm or (lastdatafile == filename and lastIparmfile):
813	if rd.instparm:
814	instfile = os.path.join(os.path.split(filename)[0],
815	rd.instparm)
816	else:
817	# for multiple reads of one data file, reuse the inst parm file
818	instfile = lastIparmfile
819	if os.path.exists(instfile):
820	#print 'debug: try read',instfile
821	instParmList = self.ReadPowderInstprm(instfile)
822	if instParmList is not None:
823	rd.instfile = instfile
824	rd.instmsg = 'GSAS-II file '+instfile
825	return instParmList
826	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
827	if Iparm:
828	#print 'debug: success'
829	rd.instfile = instfile
830	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
831	return SetPowderInstParms(Iparm,rd)
832	else:
833	self.ErrorDialog('Open Error','Error opening instrument parameter file '
834	+str(instfile)+' requested by file '+ filename)
835	# is there an instrument parameter file matching the current file
836	# with extension .inst or .prm? If so read it
837	basename = os.path.splitext(filename)[0]
838	for ext in '.instprm','.prm','.inst','.ins':
839	instfile = basename + ext
840	instParmList = self.ReadPowderInstprm(instfile)
841	if instParmList is not None:
842	rd.instfile = instfile
843	rd.instmsg = 'GSAS-II file '+instfile
844	return instParmList
845	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
846	if Iparm:
847	#print 'debug: success'
848	rd.instfile = instfile
849	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
850	return SetPowderInstParms(Iparm,rd)
851	else:
852	#print 'debug: open/read failed',instfile
853	pass # fail silently
854
855	# did we read the data file from a zip? If so, look there for a
856	# instrument parameter file
857	if self.zipfile:
858	for ext in '.instprm','.prm','.inst','.ins':
859	instfile = G2IO.ExtractFileFromZip(
860	self.zipfile,
861	selection=os.path.split(basename + ext)[1],
862	parent=self)
863	if instfile is not None and instfile != self.zipfile:
864	print 'debug:',instfile,'created from ',self.zipfile
865	instParmList = self.ReadPowderInstprm(instfile)
866	if instParmList is not None:
867	rd.instfile = instfile
868	rd.instmsg = 'GSAS-II file '+instfile
869	return instParmList
870	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
871	if Iparm:
872	rd.instfile = instfile
873	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
874	return SetPowderInstParms(Iparm,rd)
875	else:
876	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
877	pass # fail silently
878
879	while True: # loop until we get a file that works or we get a cancel
880	instfile = ''
881	dlg = wx.FileDialog(
882	self,
883	'Choose inst. param file for "'
884	+rd.idstring
885	+'" (or Cancel for default)',
886	'.', '',
887	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
888	'GSAS-II iparm file (.instprm)\|.instprm\|'
889	'All files (.)\|.',
890	wx.OPEN\|wx.CHANGE_DIR)
891	if os.path.exists(lastIparmfile):
892	dlg.SetFilename(lastIparmfile)
893	if dlg.ShowModal() == wx.ID_OK:
894	instfile = dlg.GetPath()
895	dlg.Destroy()
896	if not instfile: break
897	instParmList = self.ReadPowderInstprm(instfile)
898	if instParmList is not None:
899	rd.instfile = instfile
900	rd.instmsg = 'GSAS-II file '+instfile
901	return instParmList
902	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
903	if Iparm:
904	#print 'debug: success with',instfile
905	rd.instfile = instfile
906	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
907	return SetPowderInstParms(Iparm,rd)
908	else:
909	self.ErrorDialog('Read Error',
910	'Error opening/reading file '+str(instfile))
911
912	# still no success: offer user choice of defaults
913	while True: # loop until we get a choice
914	choices = []
915	head = 'Select from default instrument parameters for '+rd.idstring
916
917	for l in rd.defaultIparm_lbl:
918	choices.append('Defaults for '+l)
919	res = rd.BlockSelector(
920	choices,
921	ParentFrame=self,
922	title=head,
923	header='Select default inst parms',
924	useCancel=False)
925	if res is None: continue
926	rd.instfile = ''
927	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
928	return SetPowderInstParms(rd.defaultIparms[res],rd)
929
930	def OnImportPowder(self,event):
931	'''Called in response to an Import/Powder Data/... menu item
932	to read a powder diffraction data set.
933	dict self.ImportMenuId is used to look up the specific
934	reader item associated with the menu item, which will be
935	None for the last menu item, which is the "guess" option
936	where all appropriate formats will be tried.
937
938	Also reads an instrument parameter file for each dataset.
939	'''
940	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
941	rdlist = self.OnImportGeneric(
942	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
943	if len(rdlist) == 0: return
944	self.CheckNotebook()
945	Iparm = None
946	lastIparmfile = ''
947	lastdatafile = ''
948	for rd in rdlist:
949	# get instrument parameters for each dataset
950	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
951	if rd.repeat_instparm:
952	lastIparmfile = rd.instfile
953	lastdatafile = rd.powderentry[0]
954	print 'Read powder data '+str(rd.idstring)+ \
955	' from file '+str(self.lastimport) + \
956	' with parameters from '+str(rd.instmsg)
957	# data are read, now store them in the tree
958	Id = self.PatternTree.AppendItem(parent=self.root,
959	text='PWDR '+rd.idstring)
960	if 'T' in Iparm1['Type'][0]:
961	if not rd.clockWd and rd.GSAS:
962	rd.powderdata[0] *= 100. #put back the CW centideg correction
963	cw = np.diff(rd.powderdata[0])
964	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
965	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
966	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
967	if 'Itype' in Iparm2:
968	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
969	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
970	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
971	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
972	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
973	var = 1./rd.powderdata[2][Ibeg:Ifin]
974	var += WYIrd.powderdata[1]*2
975	var /= YI**2
976	rd.powderdata[2] = 1./var
977	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
978	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
979	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
980	Tmin = min(rd.powderdata[0])
981	Tmax = max(rd.powderdata[0])
982	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},rd.powderdata])
983	self.PatternTree.SetItemPyData(
984	self.PatternTree.AppendItem(Id,text='Comments'),
985	rd.comments)
986	self.PatternTree.SetItemPyData(
987	self.PatternTree.AppendItem(Id,text='Limits'),
988	[(Tmin,Tmax),[Tmin,Tmax]])
989	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
990	self.PatternTree.SetItemPyData(
991	self.PatternTree.AppendItem(Id,text='Background'),
992	[['chebyschev',True,3,1.0,0.0,0.0],
993	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
994	self.PatternTree.SetItemPyData(
995	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
996	[Iparm1,Iparm2])
997	self.PatternTree.SetItemPyData(
998	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
999	rd.Sample)
1000	self.PatternTree.SetItemPyData(
1001	self.PatternTree.AppendItem(Id,text='Peak List')
1002	,[])
1003	self.PatternTree.SetItemPyData(
1004	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1005	[])
1006	self.PatternTree.SetItemPyData(
1007	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1008	[])
1009	self.PatternTree.SetItemPyData(
1010	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1011	{})
1012	self.PatternTree.Expand(Id)
1013	self.PatternTree.SelectItem(Id)
1014	return # success
1015
1016	def OnDummyPowder(self,event):
1017	'''Called in response to Import/Powder Data/Simulate menu item
1018	to create a Dummy powder diffraction data set.
1019
1020	Reads an instrument parameter file and then gets input from the user
1021	'''
1022	rd = G2IO.ImportPowderData(
1023	extensionlist=tuple(),
1024	strictExtension=False,
1025	formatName = 'Simulate dataset',
1026	longFormatName = 'Compute a simulated pattern')
1027	rd.powderentry[0] = '' # no filename
1028	# #self.powderentry[1] = pos # bank offset (N/A here)
1029	rd.powderentry[2] = 1 # only one bank
1030	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1031	self.CheckNotebook()
1032	Iparm = None
1033	lastIparmfile = ''
1034	lastdatafile = ''
1035	self.zipfile = None
1036	# get instrument parameters for
1037	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1038	if 'T' in Iparm1['Type'][0]:
1039	print('TOF simulation not supported yet')
1040	return False
1041	else:
1042	# need to get name, 2theta start, end, step
1043	rd.idstring = ' CW'
1044	if 'X' in Iparm1['Type'][0]:
1045	rd.idstring = 'CW x-ray simulation'
1046	else:
1047	rd.idstring = 'CW neutron simulation'
1048	# base initial range on wavelength
1049	wave = Iparm1.get('Lam')
1050	if wave:
1051	wave = wave[0]
1052	else:
1053	wave = Iparm1.get('Lam1')
1054	if wave:
1055	wave = wave[0]
1056	N = 0
1057	while (N < 3): # insist on a dataset with a few points
1058	names = ('dataset name', 'start angle', 'end angle', 'step size')
1059	if not wave or wave < 1.0:
1060	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1061	else:
1062	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1063	dlg = G2gd.ScrolledMultiEditor(
1064	self,[inp] * len(inp),range(len(inp)),names,
1065	header='Enter simulation name and range',
1066	minvals=(None,0.001,0.001,0.0001),
1067	maxvals=(None,180.,180.,.1),
1068	sizevals=((225,-1),)
1069	)
1070	dlg.CenterOnParent()
1071	if dlg.ShowModal() == wx.ID_OK:
1072	if inp[1] > inp[2]:
1073	end,start,step = inp[1:]
1074	else:
1075	start,end,step = inp[1:]
1076	step = abs(step)
1077	else:
1078	return False
1079	N = int((end-start)/step)+1
1080	x = np.linspace(start,end,N,True)
1081	N = len(x)
1082	rd.powderdata = [
1083	np.array(x), # x-axis values
1084	np.zeros_like(x), # powder pattern intensities
1085	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1086	np.zeros_like(x), # calc. intensities (zero)
1087	np.zeros_like(x), # calc. background (zero)
1088	np.zeros_like(x), # obs-calc profiles
1089	]
1090	Tmin = rd.powderdata[0][0]
1091	Tmax = rd.powderdata[0][-1]
1092	# data are read, now store them in the tree
1093	Id = self.PatternTree.AppendItem(parent=self.root,
1094	text='PWDR '+inp[0])
1095	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':True},rd.powderdata])
1096	self.PatternTree.SetItemPyData(
1097	self.PatternTree.AppendItem(Id,text='Comments'),
1098	rd.comments)
1099	self.PatternTree.SetItemPyData(
1100	self.PatternTree.AppendItem(Id,text='Limits'),
1101	[(Tmin,Tmax),[Tmin,Tmax]])
1102	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1103	self.PatternTree.SetItemPyData(
1104	self.PatternTree.AppendItem(Id,text='Background'),
1105	[['chebyschev',True,3,1.0,0.0,0.0],
1106	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1107	self.PatternTree.SetItemPyData(
1108	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1109	[Iparm1,Iparm2])
1110	self.PatternTree.SetItemPyData(
1111	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1112	rd.Sample)
1113	self.PatternTree.SetItemPyData(
1114	self.PatternTree.AppendItem(Id,text='Peak List')
1115	,[])
1116	self.PatternTree.SetItemPyData(
1117	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1118	[])
1119	self.PatternTree.SetItemPyData(
1120	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1121	[])
1122	self.PatternTree.SetItemPyData(
1123	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1124	{})
1125	self.PatternTree.Expand(Id)
1126	self.PatternTree.SelectItem(Id)
1127	print('Added simulation powder data '+str(rd.idstring)+
1128	' with parameters from '+str(rd.instmsg))
1129	return # success
1130
1131	def _init_Exports(self,menu):
1132	'''Find exporter routines and add them into menus
1133	'''
1134	# set up the top-level menus
1135	projectmenu = wx.Menu()
1136	item = menu.AppendMenu(
1137	wx.ID_ANY, 'Entire project as',
1138	projectmenu, help='Export entire project')
1139
1140	phasemenu = wx.Menu()
1141	item = menu.AppendMenu(
1142	wx.ID_ANY, 'Phase as',
1143	phasemenu, help='Export phase or sometimes phases')
1144
1145	powdermenu = wx.Menu()
1146	item = menu.AppendMenu(
1147	wx.ID_ANY, 'Powder data as',
1148	powdermenu, help='Export powder diffraction histogram(s)')
1149
1150	singlemenu = wx.Menu()
1151	item = menu.AppendMenu(
1152	wx.ID_ANY, 'Single crystal data as',
1153	singlemenu, help='Export single crystal histogram(s)')
1154
1155	imagemenu = wx.Menu()
1156	item = menu.AppendMenu(
1157	wx.ID_ANY, 'Images as',
1158	imagemenu, help='Export powder image(s)')
1159
1160	mapmenu = wx.Menu()
1161	item = menu.AppendMenu(
1162	wx.ID_ANY, 'Maps as',
1163	mapmenu, help='Export density map(s)')
1164
1165	# pdfmenu = wx.Menu()
1166	# item = menu.AppendMenu(
1167	# wx.ID_ANY, 'PDFs as',
1168	# pdfmenu, help='Export pair distribution function(s)')
1169
1170	# find all the exporter files
1171	pathlist = sys.path
1172	filelist = []
1173	for path in pathlist:
1174	for filename in glob.iglob(os.path.join(
1175	path,
1176	"G2export*.py")):
1177	filelist.append(filename)
1178	filelist = sorted(list(set(filelist))) # remove duplicates
1179	exporterlist = []
1180	# go through the routines and import them, saving objects that
1181	# have export routines (method Exporter)
1182	for filename in filelist:
1183	path,rootname = os.path.split(filename)
1184	pkg = os.path.splitext(rootname)[0]
1185	try:
1186	fp = None
1187	fp, fppath,desc = imp.find_module(pkg,[path,])
1188	pkg = imp.load_module(pkg,fp,fppath,desc)
1189	for clss in inspect.getmembers(pkg): # find classes defined in package
1190	if clss[0].startswith('_'): continue
1191	if inspect.isclass(clss[1]):
1192	# check if we have the required methods
1193	for m in 'Exporter','loadParmDict':
1194	if not hasattr(clss[1],m): break
1195	if not callable(getattr(clss[1],m)): break
1196	else:
1197	exporter = clss[1](self) # create an export instance
1198	exporterlist.append(exporter)
1199	except AttributeError:
1200	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1201	pass
1202	except ImportError:
1203	print 'Import_'+errprefix+': Error importing file'+str(filename)
1204	pass
1205	if fp: fp.close()
1206	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1207	for obj in exporterlist:
1208	#print 'exporter',obj
1209	for typ in obj.exporttype:
1210	if typ == "project":
1211	submenu = projectmenu
1212	elif typ == "phase":
1213	submenu = phasemenu
1214	elif typ == "powder":
1215	submenu = powdermenu
1216	elif typ == "single":
1217	submenu = singlemenu
1218	elif typ == "image":
1219	submenu = imagemenu
1220	elif typ == "map":
1221	submenu = mapmenu
1222	# elif typ == "pdf":
1223	# submenu = pdfmenu
1224	else:
1225	print("Error, unknown type in "+str(obj))
1226	break
1227	item = submenu.Append(
1228	wx.ID_ANY,
1229	help=obj.longFormatName,
1230	kind=wx.ITEM_NORMAL,
1231	text=obj.formatName)
1232	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1233	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1234	#code to debug an Exporter. much is hard-coded below, but code is reloaded before
1235	# each use allowing faster development
1236	# def DebugExport(event):
1237	# print 'start reload'
1238	# reload(G2IO)
1239	# import G2export_ASCIImap as dev
1240	# reload(dev)
1241	# dev.ExportMapASCII(self).Exporter(event)
1242	# item = menu.Append(
1243	# wx.ID_ANY,kind=wx.ITEM_NORMAL,
1244	# help="debug exporter",text="test Export")
1245	# self.Bind(wx.EVT_MENU, DebugExport, id=item.GetId())
1246	# #self.ExportLookup[item.GetId()] = 'image'
1247	# self.ExportLookup[item.GetId()] = 'map'
1248
1249	def _Add_ExportMenuItems(self,parent):
1250	item = parent.Append(
1251	help='Select PWDR item to enable',id=wx.ID_ANY,
1252	kind=wx.ITEM_NORMAL,
1253	text='Export Powder Patterns...')
1254	self.ExportPattern.append(item)
1255	item.Enable(False)
1256	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1257
1258	item = parent.Append(
1259	help='',id=wx.ID_ANY,
1260	kind=wx.ITEM_NORMAL,
1261	text='Export All Peak Lists...')
1262	self.ExportPeakList.append(item)
1263	item.Enable(True)
1264	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1265
1266	item = parent.Append(
1267	help='',id=wx.ID_ANY,
1268	kind=wx.ITEM_NORMAL,
1269	text='Export HKLs...')
1270	self.ExportHKL.append(item)
1271	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1272
1273	item = parent.Append(
1274	help='Select PDF item to enable',
1275	id=wx.ID_ANY,
1276	kind=wx.ITEM_NORMAL,
1277	text='Export PDF...')
1278	self.ExportPDF.append(item)
1279	item.Enable(False)
1280	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1281
1282	def FillMainMenu(self,menubar):
1283	'''Define contents of the main GSAS-II menu for the (main) data tree window
1284	in the mac, used also for the data item windows as well.
1285	'''
1286	File = wx.Menu(title='')
1287	menubar.Append(menu=File, title='&File')
1288	self._Add_FileMenuItems(File)
1289	Data = wx.Menu(title='')
1290	menubar.Append(menu=Data, title='Data')
1291	self._Add_DataMenuItems(Data)
1292	Calculate = wx.Menu(title='')
1293	menubar.Append(menu=Calculate, title='&Calculate')
1294	self._Add_CalculateMenuItems(Calculate)
1295	Import = wx.Menu(title='')
1296	menubar.Append(menu=Import, title='Import')
1297	self._Add_ImportMenu_Phase(Import)
1298	self._Add_ImportMenu_powder(Import)
1299	self._Add_ImportMenu_Sfact(Import)
1300	self.ExportMenu = wx.Menu(title='')
1301	menubar.Append(menu=self.ExportMenu, title='Export')
1302	self._init_Exports(self.ExportMenu)
1303	self._Add_ExportMenuItems(self.ExportMenu)
1304	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1305	morehelpitems=[('&Tutorials','Tutorials')])
1306	menubar.Append(menu=HelpMenu,title='&Help')
1307
1308	def _init_ctrls(self, parent):
1309	wx.Frame.__init__(self, name='GSASII', parent=parent,
1310	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1311	clientSize = wx.ClientDisplayRect()
1312	Size = self.GetSize()
1313	xPos = clientSize[2]-Size[0]
1314	self.SetPosition(wx.Point(xPos,clientSize[1]))
1315	self._init_Imports()
1316	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1317	self.MakePDF = []
1318	self.Refine = []
1319	self.SeqRefine = []
1320	self.ExportPattern = []
1321	self.ExportPeakList = []
1322	self.ExportHKL = []
1323	self.ExportPDF = []
1324	self.ExportPhase = []
1325	self.ExportCIF = []
1326	#
1327	self.GSASIIMenu = wx.MenuBar()
1328	self.FillMainMenu(self.GSASIIMenu)
1329	self.SetMenuBar(self.GSASIIMenu)
1330	self.Bind(wx.EVT_SIZE, self.OnSize)
1331	self.CreateStatusBar()
1332	self.mainPanel = wx.Panel(self,-1)
1333
1334	wxID_PATTERNTREE = wx.NewId()
1335	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1336	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1337	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1338	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1339	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1340	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1341	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1342	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1343	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1344	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1345	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1346	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1347	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1348
1349	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1350	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1351	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1352	plotFrame.Show()
1353
1354	self.dataDisplay = None
1355
1356	def __init__(self, parent):
1357	self.ExportLookup = {}
1358	self._init_ctrls(parent)
1359	self.Image = wx.Image(
1360	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1361	wx.BITMAP_TYPE_ICO)
1362	if "wxMSW" in wx.PlatformInfo:
1363	img = self.Image.Scale(16, 16).ConvertToBitmap()
1364	elif "wxGTK" in wx.PlatformInfo:
1365	img = self.Image.Scale(22, 22).ConvertToBitmap()
1366	else:
1367	img = self.Image.ConvertToBitmap()
1368	self.SetIcon(wx.IconFromBitmap(img))
1369	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1370	# various defaults
1371	self.oldFocus = None
1372	self.GSASprojectfile = ''
1373	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1374	self.undofile = ''
1375	self.TreeItemDelete = False
1376	self.Offset = [0.0,0.0]
1377	self.delOffset = .02
1378	self.refOffset = -100.0
1379	self.refDelt = .01
1380	self.Weight = False
1381	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1382	self.IfPlot = False
1383	self.PatternId = 0
1384	self.PickId = 0
1385	self.PeakTable = []
1386	self.LimitsTable = []
1387	self.HKL = []
1388	self.Lines = []
1389	self.itemPicked = None
1390	self.dataFrame = None
1391	self.Interpolate = 'nearest'
1392	self.ContourColor = 'Paired'
1393	self.VcovColor = 'RdYlGn'
1394	self.RamaColor = 'Blues'
1395	self.Projection = 'equal area'
1396	self.logPlot = False
1397	self.qPlot = False
1398	self.Contour = False
1399	self.Legend = False
1400	self.SinglePlot = False
1401	self.SubBack = False
1402	self.plotView = 0
1403	self.Image = 0
1404	self.oldImagefile = ''
1405	self.ImageZ = []
1406	self.Integrate = 0
1407	self.imageDefault = {}
1408	self.Sngl = 0
1409	self.ifGetRing = False
1410	self.setPoly = False
1411	self.setFrame = False
1412	arg = sys.argv
1413	if len(arg) > 1:
1414	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1415	self.dirname = os.path.dirname(arg[1])
1416	if self.dirname: os.chdir(self.dirname)
1417	try:
1418	G2IO.ProjFileOpen(self)
1419	self.PatternTree.Expand(self.root)
1420	for item in self.Refine: item.Enable(True)
1421	for item in self.SeqRefine: item.Enable(True)
1422	except:
1423	print 'Error opening file',arg[1]
1424
1425	def OnSize(self,event):
1426	'Called when the main window is resized. Not sure why'
1427	w,h = self.GetClientSizeTuple()
1428	self.mainPanel.SetSize(wx.Size(w,h))
1429	self.PatternTree.SetSize(wx.Size(w,h))
1430
1431	def OnPatternTreeSelChanged(self, event):
1432	'''Called when a data tree item is selected'''
1433	if self.TreeItemDelete:
1434	self.TreeItemDelete = False
1435	else:
1436	pltNum = self.G2plotNB.nb.GetSelection()
1437	if pltNum >= 0: #to avoid the startup with no plot!
1438	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1439	pltPlot = pltPage.figure
1440	item = event.GetItem()
1441	G2gd.MovePatternTreeToGrid(self,item)
1442	if self.oldFocus:
1443	self.oldFocus.SetFocus()
1444
1445	def OnPatternTreeItemCollapsed(self, event):
1446	'Called when a tree item is collapsed'
1447	event.Skip()
1448
1449	def OnPatternTreeItemExpanded(self, event):
1450	'Called when a tree item is expanded'
1451	event.Skip()
1452
1453	def OnPatternTreeItemDelete(self, event):
1454	'Called when a tree item is deleted -- not sure what this does'
1455	self.TreeItemDelete = True
1456
1457	def OnPatternTreeItemActivated(self, event):
1458	'Called when a tree item is activated'
1459	event.Skip()
1460
1461	def OnPatternTreeKeyDown(self,event):
1462	'Not sure what this does'
1463	key = event.GetKeyCode()
1464	item = self.PickId
1465	if type(item) is int: return # is this the toplevel in tree?
1466	if key == wx.WXK_UP:
1467	self.oldFocus = wx.Window.FindFocus()
1468	self.PatternTree.GetPrevSibling(item)
1469	elif key == wx.WXK_DOWN:
1470	self.oldFocus = wx.Window.FindFocus()
1471	self.PatternTree.GetNextSibling(item)
1472
1473	def OnReadPowderPeaks(self,event):
1474	'Bound to menu Data/Read Powder Peaks -- still needed?'
1475	Cuka = 1.54052
1476	self.CheckNotebook()
1477	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1478	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1479	try:
1480	if dlg.ShowModal() == wx.ID_OK:
1481	self.HKL = []
1482	self.powderfile = dlg.GetPath()
1483	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1484	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1485	data = ['PKS',Cuka,0.0]
1486	names = ['Type','Lam','Zero']
1487	codes = [0,0,0]
1488	inst = [G2IO.makeInstDict(names,data,codes),{}]
1489	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1490	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1491	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1492	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1493	self.PatternTree.Expand(Id)
1494	self.PatternTree.SelectItem(Id)
1495	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1496	finally:
1497	dlg.Destroy()
1498
1499	def OnImageRead(self,event):
1500	'Called to read in an image in any known format'
1501	self.CheckNotebook()
1502	dlg = wx.FileDialog(
1503	self, 'Choose image files', '.', '',
1504	'Any image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;*.G2img)\|'
1505	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.zip\|'
1506	'European detector file (.edf)\|.edf\|'
1507	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1508	'MAR file (.mar)\|.mar\|'
1509	'GE Image (.avg;.sum)\|.avg;.sum\|'
1510	'ADSC Image (.img)\|.img\|'
1511	'GSAS-II Image (.G2img)\|.G2img\|'
1512	'Zip archive (.zip)\|.zip\|'
1513	'All files (.)\|.',
1514	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1515	try:
1516	if dlg.ShowModal() == wx.ID_OK:
1517	imagefiles = dlg.GetPaths()
1518	imagefiles.sort()
1519	for imagefile in imagefiles:
1520	# if a zip file, open and extract
1521	if os.path.splitext(imagefile)[1].lower() == '.zip':
1522	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1523	if extractedfile is not None and extractedfile != imagefile:
1524	imagefile = extractedfile
1525	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1526	if Comments:
1527	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1528	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1529	Imax = np.amax(Image)
1530	Imin = max(0.0,np.amin(Image)) #force positive
1531	if self.imageDefault:
1532	Data = copy.copy(self.imageDefault)
1533	Data['showLines'] = True
1534	Data['ring'] = []
1535	Data['rings'] = []
1536	Data['cutoff'] = 10
1537	Data['pixLimit'] = 20
1538	Data['edgemin'] = 100000000
1539	Data['calibdmin'] = 0.5
1540	Data['calibskip'] = 0
1541	Data['ellipses'] = []
1542	Data['calibrant'] = ''
1543	Data['GonioAngles'] = [0.,0.,0.]
1544	Data['DetDepth'] = 0.
1545	Data['DetDepthRef'] = False
1546	else:
1547	Data['type'] = 'PWDR'
1548	Data['color'] = 'Paired'
1549	Data['tilt'] = 0.0
1550	Data['rotation'] = 0.0
1551	Data['showLines'] = False
1552	Data['ring'] = []
1553	Data['rings'] = []
1554	Data['cutoff'] = 10
1555	Data['pixLimit'] = 20
1556	Data['calibdmin'] = 0.5
1557	Data['calibskip'] = 0
1558	Data['edgemin'] = 100000000
1559	Data['ellipses'] = []
1560	Data['GonioAngles'] = [0.,0.,0.]
1561	Data['DetDepth'] = 0.
1562	Data['DetDepthRef'] = False
1563	Data['calibrant'] = ''
1564	Data['IOtth'] = [2.0,5.0]
1565	Data['LRazimuth'] = [135,225]
1566	Data['azmthOff'] = 0.0
1567	Data['outChannels'] = 2500
1568	Data['outAzimuths'] = 1
1569	Data['centerAzm'] = False
1570	Data['fullIntegrate'] = False
1571	Data['setRings'] = False
1572	Data['background image'] = ['',1.0]
1573	Data['setDefault'] = False
1574	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1575	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1576	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1577	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1578	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1579	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1580	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1581	self.PickId = Id
1582	self.Image = Id
1583	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1584	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1585	finally:
1586	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1587	os.chdir(path)
1588	dlg.Destroy()
1589
1590	def CheckNotebook(self):
1591	'''Make sure the data tree has the minimally expected controls.
1592	(BHT) correct?
1593	'''
1594	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1595	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1596	self.PatternTree.SetItemPyData(sub,[''])
1597	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1598	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1599	self.PatternTree.SetItemPyData(sub,{'deriv type':'analytic Hessian', #default controls
1600	'min dM/M':0.0001,'shift factor':1.,'max cyc':3,'F**2':True,
1601	'minF/sig':0,})
1602	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1603	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1604	self.PatternTree.SetItemPyData(sub,{})
1605	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1606	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1607	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1608	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1609	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1610	self.PatternTree.SetItemPyData(sub,{})
1611	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
1612	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
1613	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
1614	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
1615
1616	class CopyDialog(wx.Dialog):
1617	'''Creates a dialog for copying control settings between
1618	data tree items'''
1619	def __init__(self,parent,title,text,data):
1620	wx.Dialog.__init__(self,parent,-1,title,
1621	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1622	self.data = data
1623	panel = wx.Panel(self)
1624	mainSizer = wx.BoxSizer(wx.VERTICAL)
1625	topLabl = wx.StaticText(panel,-1,text)
1626	mainSizer.Add((10,10),1)
1627	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1628	mainSizer.Add((10,10),1)
1629	ncols = len(data)/40+1
1630	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1631	for id,item in enumerate(self.data):
1632	ckbox = wx.CheckBox(panel,id,item[1])
1633	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1634	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1635	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1636	OkBtn = wx.Button(panel,-1,"Ok")
1637	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1638	cancelBtn = wx.Button(panel,-1,"Cancel")
1639	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1640	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1641	btnSizer.Add((20,20),1)
1642	btnSizer.Add(OkBtn)
1643	btnSizer.Add((20,20),1)
1644	btnSizer.Add(cancelBtn)
1645	btnSizer.Add((20,20),1)
1646
1647	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1648	panel.SetSizer(mainSizer)
1649	panel.Fit()
1650	self.Fit()
1651
1652	def OnCopyChange(self,event):
1653	id = event.GetId()
1654	self.data[id][0] = self.FindWindowById(id).GetValue()
1655
1656	def OnOk(self,event):
1657	parent = self.GetParent()
1658	parent.Raise()
1659	self.EndModal(wx.ID_OK)
1660
1661	def OnCancel(self,event):
1662	parent = self.GetParent()
1663	parent.Raise()
1664	self.EndModal(wx.ID_CANCEL)
1665
1666	def GetData(self):
1667	return self.data
1668
1669	class SumDialog(wx.Dialog):
1670	'Allows user to supply scale factor(s) when summing data'
1671	def __init__(self,parent,title,text,dataType,data):
1672	wx.Dialog.__init__(self,parent,-1,title,
1673	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1674	self.data = data
1675	panel = wx.Panel(self)
1676	mainSizer = wx.BoxSizer(wx.VERTICAL)
1677	topLabl = wx.StaticText(panel,-1,text)
1678	mainSizer.Add((10,10),1)
1679	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1680	mainSizer.Add((10,10),1)
1681	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1682	for id,item in enumerate(self.data[:-1]):
1683	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1684	name.SetEditable(False)
1685	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1686	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1687	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1688	dataGridSizer.Add(scale,0,wx.LEFT,10)
1689	dataGridSizer.Add(name,0,wx.RIGHT,10)
1690	if dataType:
1691	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1692	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1693	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1694	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1695	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1696	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1697	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1698	OkBtn = wx.Button(panel,-1,"Ok")
1699	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1700	cancelBtn = wx.Button(panel,-1,"Cancel")
1701	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1702	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1703	btnSizer.Add((20,20),1)
1704	btnSizer.Add(OkBtn)
1705	btnSizer.Add((20,20),1)
1706	btnSizer.Add(cancelBtn)
1707	btnSizer.Add((20,20),1)
1708
1709	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1710	panel.SetSizer(mainSizer)
1711	panel.Fit()
1712	self.Fit()
1713
1714	def OnScaleChange(self,event):
1715	id = event.GetId()
1716	value = self.FindWindowById(id).GetValue()
1717	try:
1718	self.data[id][0] = float(value)
1719	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1720	except ValueError:
1721	if value and '-' not in value[0]:
1722	print 'bad input - numbers only'
1723	self.FindWindowById(id).SetValue('0.000')
1724
1725	def OnNameChange(self,event):
1726	self.data[-1] = self.name.GetValue()
1727
1728	def OnOk(self,event):
1729	parent = self.GetParent()
1730	parent.Raise()
1731	self.EndModal(wx.ID_OK)
1732
1733	def OnCancel(self,event):
1734	parent = self.GetParent()
1735	parent.Raise()
1736	self.EndModal(wx.ID_CANCEL)
1737
1738	def GetData(self):
1739	return self.data
1740
1741	class ConstraintDialog(wx.Dialog):
1742	'''Window to edit Constraint values
1743	'''
1744	def __init__(self,parent,title,text,data,separator='*'):
1745	wx.Dialog.__init__(self,parent,-1,title,
1746	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1747	self.data = data
1748	panel = wx.Panel(self)
1749	mainSizer = wx.BoxSizer(wx.VERTICAL)
1750	topLabl = wx.StaticText(panel,-1,text)
1751	mainSizer.Add((10,10),1)
1752	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1753	mainSizer.Add((10,10),1)
1754	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1755	for id,item in enumerate(self.data[:-1]):
1756	lbl = item[1]
1757	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1758	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1759	style=wx.ALIGN_RIGHT)
1760	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1761	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1762	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1763	dataGridSizer.Add(name,0,wx.LEFT,10)
1764	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1765	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1766	OkBtn = wx.Button(panel,-1,"Ok")
1767	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1768	cancelBtn = wx.Button(panel,-1,"Cancel")
1769	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1770	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1771	btnSizer.Add((20,20),1)
1772	btnSizer.Add(OkBtn)
1773	btnSizer.Add((20,20),1)
1774	btnSizer.Add(cancelBtn)
1775	btnSizer.Add((20,20),1)
1776
1777	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1778	panel.SetSizer(mainSizer)
1779	panel.Fit()
1780	self.Fit()
1781	self.CenterOnParent()
1782
1783	def OnNameChange(self,event):
1784	self.data[-1] = self.name.GetValue()
1785
1786	def OnScaleChange(self,event):
1787	id = event.GetId()
1788	value = self.FindWindowById(id).GetValue()
1789	try:
1790	self.data[id][0] = float(value)
1791	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1792	except ValueError:
1793	if value and '-' not in value[0]:
1794	print 'bad input - numbers only'
1795	self.FindWindowById(id).SetValue('0.000')
1796
1797	def OnOk(self,event):
1798	parent = self.GetParent()
1799	parent.Raise()
1800	self.EndModal(wx.ID_OK)
1801
1802	def OnCancel(self,event):
1803	parent = self.GetParent()
1804	parent.Raise()
1805	self.EndModal(wx.ID_CANCEL)
1806
1807	def GetData(self):
1808	return self.data
1809
1810	def OnPwdrSum(self,event):
1811	'Sum together powder data(?)'
1812	TextList = []
1813	DataList = []
1814	SumList = []
1815	Names = []
1816	Inst = None
1817	SumItemList = []
1818	Comments = ['Sum equals: \n']
1819	if self.PatternTree.GetCount():
1820	item, cookie = self.PatternTree.GetFirstChild(self.root)
1821	while item:
1822	name = self.PatternTree.GetItemText(item)
1823	Names.append(name)
1824	if 'PWDR' in name:
1825	TextList.append([0.0,name])
1826	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1827	if not Inst:
1828	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1829	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1830	if len(TextList) < 2:
1831	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1832	return
1833	TextList.append('default_sum_name')
1834	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1835	try:
1836	if dlg.ShowModal() == wx.ID_OK:
1837	lenX = 0
1838	Xminmax = [0,0]
1839	Xsum = []
1840	Ysum = []
1841	Vsum = []
1842	result = dlg.GetData()
1843	for i,item in enumerate(result[:-1]):
1844	scale,name = item
1845	data = DataList[i]
1846	if scale:
1847	Comments.append("%10.3f %s" % (scale,' * '+name))
1848	x,y,w,yc,yb,yd = data #numpy arrays!
1849	v = 1./w
1850	if lenX:
1851	if lenX != len(x):
1852	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1853	'\nExpected:'+str(lenX)+ \
1854	'\nFound: '+str(len(x))+'\nfor '+name)
1855	return
1856	else:
1857	lenX = len(x)
1858	if Xminmax[1]:
1859	if Xminmax != [x[0],x[-1]]:
1860	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1861	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1862	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1863	return
1864	else:
1865	for j,yi in enumerate(y):
1866	Ysum[j] += scale*yi
1867	Vsum[j] += abs(scale)*v[j]
1868	else:
1869	Xminmax = [x[0],x[-1]]
1870	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1871	for j,yi in enumerate(y):
1872	Xsum.append(x[j])
1873	Ysum.append(scale*yi)
1874	Vsum.append(abs(scale*v[j]))
1875	Wsum = 1./np.array(Vsum)
1876	outname = 'PWDR '+result[-1]
1877	Id = 0
1878	if outname in Names:
1879	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1880	try:
1881	if dlg2.ShowModal() == wx.ID_OK:
1882	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1883	self.PatternTree.Delete(Id)
1884	finally:
1885	dlg2.Destroy()
1886	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1887	if Id:
1888	Sample = G2pdG.SetDefaultSample()
1889	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1890	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1891	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1892	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1893	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1894	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1895	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1896	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1897	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1898	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1899	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1900	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1901	self.PatternTree.SelectItem(Id)
1902	self.PatternTree.Expand(Id)
1903	finally:
1904	dlg.Destroy()
1905
1906	def OnImageSum(self,event):
1907	'Sum together image data(?)'
1908	TextList = []
1909	DataList = []
1910	SumList = []
1911	Names = []
1912	Inst = []
1913	SumItemList = []
1914	Comments = ['Sum equals: \n']
1915	if self.PatternTree.GetCount():
1916	item, cookie = self.PatternTree.GetFirstChild(self.root)
1917	while item:
1918	name = self.PatternTree.GetItemText(item)
1919	Names.append(name)
1920	if 'IMG' in name:
1921	TextList.append([0.0,name])
1922	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1923	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1924	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1925	if len(TextList) < 2:
1926	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1927	return
1928	TextList.append('default_sum_name')
1929	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1930	try:
1931	if dlg.ShowModal() == wx.ID_OK:
1932	imSize = 0
1933	result = dlg.GetData()
1934	First = True
1935	Found = False
1936	for i,item in enumerate(result[:-1]):
1937	scale,name = item
1938	data = DataList[i]
1939	if scale:
1940	Found = True
1941	Comments.append("%10.3f %s" % (scale,' * '+name))
1942	Npix,imagefile = data
1943	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1944	if First:
1945	newImage = np.zeros_like(image)
1946	First = False
1947	if imSize:
1948	if imSize != Npix:
1949	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1950	'\nExpected:'+str(imSize)+ \
1951	'\nFound: '+str(Npix)+'\nfor '+name)
1952	return
1953	newImage = newImage+scale*image
1954	else:
1955	imSize = Npix
1956	newImage = newImage+scale*image
1957	del(image)
1958	if not Found:
1959	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1960	return
1961
1962	newImage = np.asfarray(newImage,dtype=np.float32)
1963	outname = 'IMG '+result[-1]
1964	Id = 0
1965	if outname in Names:
1966	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1967	try:
1968	if dlg2.ShowModal() == wx.ID_OK:
1969	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1970	finally:
1971	dlg2.Destroy()
1972	else:
1973	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1974	if Id:
1975	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1976	'G2img files (.G2img)\|.G2img',
1977	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1978	if dlg.ShowModal() == wx.ID_OK:
1979	newimagefile = dlg.GetPath()
1980	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1981	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1982	Imax = np.amax(newImage)
1983	Imin = np.amin(newImage)
1984	newImage = []
1985	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1986	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1987	del(newImage)
1988	if self.imageDefault:
1989	Data = copy.copy(self.imageDefault)
1990	Data['showLines'] = True
1991	Data['ring'] = []
1992	Data['rings'] = []
1993	Data['cutoff'] = 10
1994	Data['pixLimit'] = 20
1995	Data['ellipses'] = []
1996	Data['calibrant'] = ''
1997	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1998	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1999	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Frames':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
2000	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
2001	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
2002	self.PatternTree.SelectItem(Id)
2003	self.PatternTree.Expand(Id)
2004	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
2005	self.Image = self.PickId
2006	finally:
2007	dlg.Destroy()
2008
2009	def OnAddPhase(self,event):
2010	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
2011	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2012	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
2013	else:
2014	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2015	PhaseName = ''
2016	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
2017	style=wx.OK)
2018	if dlg.ShowModal() == wx.ID_OK:
2019	PhaseName = dlg.GetValue()
2020	dlg.Destroy()
2021	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
2022	E,SGData = G2spc.SpcGroup('P 1')
2023	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2024
2025	def OnDeletePhase(self,event):
2026	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2027	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2028	if self.dataFrame:
2029	self.dataFrame.Clear()
2030	TextList = []
2031	DelList = []
2032	DelItemList = []
2033	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2034	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2035	else:
2036	return
2037	if sub:
2038	item, cookie = self.PatternTree.GetFirstChild(sub)
2039	while item:
2040	TextList.append(self.PatternTree.GetItemText(item))
2041	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2042	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2043	try:
2044	if dlg.ShowModal() == wx.ID_OK:
2045	result = dlg.GetSelections()
2046	for i in result: DelList.append([i,TextList[i]])
2047	item, cookie = self.PatternTree.GetFirstChild(sub)
2048	i = 0
2049	while item:
2050	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2051	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2052	i += 1
2053	for item in DelItemList:
2054	name = self.PatternTree.GetItemText(item)
2055	self.PatternTree.Delete(item)
2056	self.G2plotNB.Delete(name)
2057	item, cookie = self.PatternTree.GetFirstChild(self.root)
2058	while item:
2059	name = self.PatternTree.GetItemText(item)
2060	if 'PWDR' in name:
2061	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2062	refList = self.PatternTree.GetItemPyData(Id)
2063	for i,item in DelList:
2064	del(refList[item])
2065	self.PatternTree.SetItemPyData(Id,refList)
2066	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2067	finally:
2068	dlg.Destroy()
2069
2070	def OnRenameData(self,event):
2071	'Renames an existing phase. Called by Data/Rename Phase menu'
2072	name = self.PatternTree.GetItemText(self.PickId)
2073	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2074	dataType = name[:name.index(' ')+1] #includes the ' '
2075	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2076	defaultValue=name[name.index(' ')+1:])
2077	try:
2078	if dlg.ShowModal() == wx.ID_OK:
2079	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2080	finally:
2081	dlg.Destroy()
2082
2083	def GetFileList(self,fileType,skip=None): #potentially useful?
2084	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2085	fileList = []
2086	Source = ''
2087	id, cookie = self.PatternTree.GetFirstChild(self.root)
2088	while id:
2089	name = self.PatternTree.GetItemText(id)
2090	if fileType in name:
2091	if id == skip:
2092	Source = name
2093	else:
2094	fileList.append([False,name,id])
2095	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2096	if skip:
2097	return fileList,Source
2098	else:
2099	return fileList
2100
2101	def OnDataDelete(self, event):
2102	'''Delete one or more histograms from data tree. Called by the
2103	Data/DeleteData menu
2104	'''
2105	TextList = ['All Data']
2106	DelList = []
2107	DelItemList = []
2108	ifPWDR = False
2109	ifIMG = False
2110	ifHKLF = False
2111	ifPDF = False
2112	if self.PatternTree.GetCount():
2113	item, cookie = self.PatternTree.GetFirstChild(self.root)
2114	while item:
2115	name = self.PatternTree.GetItemText(item)
2116	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
2117	if 'PWDR' in name: ifPWDR = True
2118	if 'IMG' in name: ifIMG = True
2119	if 'HKLF' in name: ifHKLF = True
2120	if 'PDF' in name: ifPDF = True
2121	TextList.append(name)
2122	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2123	if ifPWDR: TextList.insert(1,'All PWDR')
2124	if ifIMG: TextList.insert(1,'All IMG')
2125	if ifHKLF: TextList.insert(1,'All HKLF')
2126	if ifPDF: TextList.insert(1,'All PDF')
2127	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2128	try:
2129	if dlg.ShowModal() == wx.ID_OK:
2130	result = dlg.GetSelections()
2131	for i in result: DelList.append(TextList[i])
2132	if 'All Data' in DelList:
2133	DelList = [item for item in TextList if item[:3] != 'All']
2134	elif 'All PWDR' in DelList:
2135	DelList = [item for item in TextList if item[:4] == 'PWDR']
2136	elif 'All IMG' in DelList:
2137	DelList = [item for item in TextList if item[:3] == 'IMG']
2138	elif 'All HKLF' in DelList:
2139	DelList = [item for item in TextList if item[:4] == 'HKLF']
2140	elif 'All PDF' in DelList:
2141	DelList = [item for item in TextList if item[:3] == 'PDF']
2142	item, cookie = self.PatternTree.GetFirstChild(self.root)
2143	while item:
2144	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2145	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2146	for item in DelItemList:
2147	self.PatternTree.Delete(item)
2148	self.PickId = 0
2149	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2150	finally:
2151	dlg.Destroy()
2152
2153	def OnFileOpen(self, event, filename=None):
2154	'''Reads in a GSAS-II .gpx project file in response to the
2155	File/Open Project menu button
2156	'''
2157	result = wx.ID_OK
2158	Id = 0
2159	if self.PatternTree.GetChildrenCount(self.root,False):
2160	if self.dataFrame:
2161	self.dataFrame.Clear()
2162	dlg = wx.MessageDialog(
2163	self,
2164	'Do you want to overwrite the current project? '
2165	'Any unsaved changes will be lost. Press OK to continue.',
2166	'Overwrite?', wx.OK \| wx.CANCEL)
2167	try:
2168	result = dlg.ShowModal()
2169	if result == wx.ID_OK:
2170	self.PatternTree.DeleteChildren(self.root)
2171	self.GSASprojectfile = ''
2172	if self.HKL: self.HKL = []
2173	if self.G2plotNB.plotList:
2174	self.G2plotNB.clear()
2175	finally:
2176	dlg.Destroy()
2177	if result != wx.ID_OK: return
2178
2179	if not filename:
2180	if self.dataDisplay: self.dataDisplay.Destroy()
2181	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2182	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2183	try:
2184	if dlg.ShowModal() != wx.ID_OK: return
2185	self.GSASprojectfile = dlg.GetPath()
2186	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2187	self.dirname = dlg.GetDirectory()
2188	finally:
2189	dlg.Destroy()
2190	else:
2191	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2192	self.dirname = os.path.split(filename)[0]
2193
2194	G2IO.ProjFileOpen(self)
2195	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2196	self.PatternTree.Expand(self.root)
2197	self.HKL = []
2198	item, cookie = self.PatternTree.GetFirstChild(self.root)
2199	while item and not Id:
2200	name = self.PatternTree.GetItemText(item)
2201	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
2202	Id = item
2203	elif name == 'Controls':
2204	data = self.PatternTree.GetItemPyData(item)
2205	if data:
2206	for item in self.Refine: item.Enable(True)
2207	for item in self.SeqRefine: item.Enable(True)
2208	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2209	if Id:
2210	self.PatternTree.SelectItem(Id)
2211	self.CheckNotebook()
2212	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2213
2214	def OnFileClose(self, event):
2215	'''Clears the data tree in response to the
2216	File/New Project menu button. User is given option to save
2217	the project.
2218	'''
2219	if self.dataFrame:
2220	self.dataFrame.Clear()
2221	self.dataFrame.SetLabel('GSAS-II data display')
2222	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2223	try:
2224	result = dlg.ShowModal()
2225	if result == wx.ID_OK:
2226	self.OnFileSaveMenu(event)
2227	if result != wx.ID_CANCEL:
2228	self.GSASprojectfile = ''
2229	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2230	self.PatternTree.DeleteChildren(self.root)
2231	if self.HKL: self.HKL = []
2232	if self.G2plotNB.plotList:
2233	self.G2plotNB.clear()
2234	finally:
2235	dlg.Destroy()
2236
2237	def OnFileSave(self, event):
2238	'''Save the current project in response to the
2239	File/Save Project menu button
2240	'''
2241
2242	if self.GSASprojectfile:
2243	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2244	G2IO.ProjFileSave(self)
2245	else:
2246	self.OnFileSaveas(event)
2247
2248	def OnFileSaveas(self, event):
2249	'''Save the current project in response to the
2250	File/Save as menu button
2251	'''
2252	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2253	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2254	try:
2255	if dlg.ShowModal() == wx.ID_OK:
2256	self.GSASprojectfile = dlg.GetPath()
2257	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2258	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2259	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2260	G2IO.ProjFileSave(self)
2261	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2262	finally:
2263	dlg.Destroy()
2264
2265	def ExitMain(self, event):
2266	'''Called if the main window is closed'''
2267	if self.undofile:
2268	os.remove(self.undofile)
2269	sys.exit()
2270
2271	def OnFileExit(self, event):
2272	'''Called in response to the File/Quit menu button'''
2273	if self.dataFrame:
2274	self.dataFrame.Clear()
2275	self.dataFrame.Destroy()
2276	self.Close()
2277
2278	def OnExportPatterns(self,event):
2279	names = ['All']
2280	exports = []
2281	item, cookie = self.PatternTree.GetFirstChild(self.root)
2282	while item:
2283	name = self.PatternTree.GetItemText(item)
2284	if 'PWDR' in name:
2285	names.append(name)
2286	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2287	if names:
2288	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2289	if dlg.ShowModal() == wx.ID_OK:
2290	sel = dlg.GetSelections()
2291	if sel[0] == 0:
2292	exports = names[1:]
2293	else:
2294	for x in sel:
2295	exports.append(names[x])
2296	dlg.Destroy()
2297	if exports:
2298	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2299	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2300	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2301	try:
2302	if dlg.ShowModal() == wx.ID_OK:
2303	powderfile = dlg.GetPath()
2304	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2305	if 'fxye' in powderfile:
2306	G2IO.powderFxyeSave(self,exports,powderfile)
2307	else: #just xye
2308	G2IO.powderXyeSave(self,exports,powderfile)
2309	finally:
2310	dlg.Destroy()
2311
2312	def OnExportPeakList(self,event):
2313	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2314	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2315	try:
2316	if dlg.ShowModal() == wx.ID_OK:
2317	self.peaklistfile = dlg.GetPath()
2318	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2319	file = open(self.peaklistfile,'w')
2320	item, cookie = self.PatternTree.GetFirstChild(self.root)
2321	while item:
2322	name = self.PatternTree.GetItemText(item)
2323	if 'PWDR' in name:
2324	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2325	while item2:
2326	name2 = self.PatternTree.GetItemText(item2)
2327	if name2 == 'Peak List':
2328	peaks = self.PatternTree.GetItemPyData(item2)
2329	file.write("%s \n" % (name+' Peak List'))
2330	for peak in peaks:
2331	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2332	(peak[0],peak[2],peak[4],peak[6]))
2333	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2334	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2335	file.close()
2336	finally:
2337	dlg.Destroy()
2338
2339	def OnExportHKL(self,event):
2340	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2341	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2342	try:
2343	if dlg.ShowModal() == wx.ID_OK:
2344	self.peaklistfile = dlg.GetPath()
2345	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2346	file = open(self.peaklistfile,'w')
2347	item, cookie = self.PatternTree.GetFirstChild(self.root)
2348	while item:
2349	name = self.PatternTree.GetItemText(item)
2350	if 'PWDR' in name:
2351	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2352	while item2:
2353	name2 = self.PatternTree.GetItemText(item2)
2354	if name2 == 'Reflection Lists':
2355	data = self.PatternTree.GetItemPyData(item2)
2356	phases = data.keys()
2357	for phase in phases:
2358	peaks = data[phase]
2359	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2360	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2361	for peak in peaks:
2362	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2363	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2364	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2365	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2366	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2367	file.close()
2368	finally:
2369	dlg.Destroy()
2370
2371	def OnExportPDF(self,event):
2372	#need S(Q) and G(R) to be saved here - probably best from selection?
2373	names = ['All']
2374	exports = []
2375	item, cookie = self.PatternTree.GetFirstChild(self.root)
2376	while item:
2377	name = self.PatternTree.GetItemText(item)
2378	if 'PDF' in name:
2379	names.append(name)
2380	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2381	if names:
2382	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2383	if dlg.ShowModal() == wx.ID_OK:
2384	sel = dlg.GetSelections()
2385	if sel[0] == 0:
2386	exports = names[1:]
2387	else:
2388	for x in sel:
2389	exports.append(names[x])
2390	dlg.Destroy()
2391	if exports:
2392	G2IO.PDFSave(self,exports)
2393
2394	def OnMakePDFs(self,event):
2395	'''Calculates PDFs
2396	'''
2397	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2398	TextList = ['All PWDR']
2399	PDFlist = []
2400	Names = []
2401	if self.PatternTree.GetCount():
2402	id, cookie = self.PatternTree.GetFirstChild(self.root)
2403	while id:
2404	name = self.PatternTree.GetItemText(id)
2405	Names.append(name)
2406	if 'PWDR' in name:
2407	TextList.append(name)
2408	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2409	if len(TextList) == 1:
2410	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2411	return
2412	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2413	try:
2414	if dlg.ShowModal() == wx.ID_OK:
2415	result = dlg.GetSelections()
2416	for i in result: PDFlist.append(TextList[i])
2417	if 0 in result:
2418	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2419	for item in PDFlist:
2420	PWDRname = item[4:]
2421	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2422	Data = {
2423	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2424	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2425	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2426	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2427	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2428	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2429	'Lorch':True,}
2430	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2431	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2432	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2433	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2434	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2435	for item in self.ExportPDF: item.Enable(True)
2436	finally:
2437	dlg.Destroy()
2438
2439	def GetPWDRdatafromTree(self,PWDRname):
2440	''' Returns powder data from GSASII tree
2441
2442	:param str PWDRname: a powder histogram name as obtained from
2443	:meth:`GSASIIstruct.GetHistogramNames`
2444
2445	:returns: PWDRdata = powder data dictionary with
2446	Powder data arrays, Limits, Instrument Parameters,
2447	Sample Parameters
2448	'''
2449	PWDRdata = {}
2450	try:
2451	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2452	except ValueError:
2453	PWDRdata['wtFactor'] = 1.0
2454	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2455	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2456	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2457	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2458	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2459	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2460	if 'ranId' not in PWDRdata['Sample Parameters']:
2461	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
2462	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
2463	return PWDRdata
2464
2465	def GetHKLFdatafromTree(self,HKLFname):
2466	''' Returns single crystal data from GSASII tree
2467
2468	:param str HKLFname: a single crystal histogram name as obtained
2469	from
2470	:meth:`GSASIIstruct.GetHistogramNames`
2471
2472	:returns: HKLFdata = single crystal data list of reflections
2473
2474	'''
2475	HKLFdata = {}
2476	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2477	# try:
2478	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2479	# except ValueError:
2480	# HKLFdata['wtFactor'] = 1.0
2481	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2482	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2483	return HKLFdata
2484
2485	def GetPhaseData(self):
2486	'''Returns a list of defined phases. Used only in GSASIIgrid
2487	Note routine :meth:`GSASIIstruct.GetPhaseData` also exists.
2488	'''
2489	phaseData = {}
2490	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2491	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2492	else:
2493	print 'no phases to be refined'
2494	return
2495	if sub:
2496	item, cookie = self.PatternTree.GetFirstChild(sub)
2497	while item:
2498	phaseName = self.PatternTree.GetItemText(item)
2499	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2500	if 'ranId' not in phaseData[phaseName]:
2501	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2502	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2503	return phaseData
2504
2505	def GetUsedHistogramsAndPhasesfromTree(self):
2506	''' Returns all histograms that are found in any phase
2507	and any phase that uses a histogram
2508	:returns: two dicts:
2509
2510	* Histograms = dictionary of histograms as {name:data,...}
2511	* Phases = dictionary of phases that use histograms
2512	'''
2513	phaseData = self.GetPhaseData()
2514	if not phaseData:
2515	return {},{}
2516	Histograms = {}
2517	Phases = {}
2518	for phase in phaseData:
2519	Phase = phaseData[phase]
2520	if Phase['Histograms']:
2521	if phase not in Phases:
2522	Phases[phase] = Phase
2523	for hist in Phase['Histograms']:
2524	if hist not in Histograms:
2525	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2526	if 'PWDR' in hist[:4]:
2527	Histograms[hist] = self.GetPWDRdatafromTree(item)
2528	elif 'HKLF' in hist[:4]:
2529	Histograms[hist] = self.GetHKLFdatafromTree(item)
2530	#future restraint, etc. histograms here
2531	return Histograms,Phases
2532
2533	class ViewParmDialog(wx.Dialog):
2534	'''Window to show all parameters in the refinement.
2535	Called from :meth:`OnViewLSParms`
2536	'''
2537	def __init__(self,parent,title,parmDict):
2538	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2539	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2540	panel = wx.Panel(self,size=(300,430))
2541	parmNames = parmDict.keys()
2542	parmNames.sort()
2543	parmText = ' p:h:Parameter refine? value\n'
2544	for name in parmNames:
2545	parmData = parmDict[name]
2546	try:
2547	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2548	except TypeError:
2549	pass
2550	parmTable = wx.TextCtrl(panel,-1,parmText,
2551	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2552	mainSizer = wx.BoxSizer(wx.VERTICAL)
2553	mainSizer.Add(parmTable)
2554	panel.SetSizer(mainSizer)
2555
2556	def OnViewLSParms(self,event):
2557	'''Displays a window showing all parameters in the refinement.
2558	Called from the Calculate/View LS Parms menu.
2559	'''
2560	parmDict = {}
2561	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2562	for phase in Phases:
2563	if 'pId' not in Phases[phase]:
2564	self.ErrorDialog('View parameter error','You must run least squares at least once')
2565	return
2566	rigidbodyDict = self.PatternTree.GetItemPyData(
2567	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
2568	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
2569	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
2570	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
2571	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
2572	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
2573	varyList = rbVary+phaseVary+hapVary+histVary
2574	parmDict.update(rbDict)
2575	parmDict.update(phaseDict)
2576	parmDict.update(hapDict)
2577	parmDict.update(histDict)
2578	for parm in parmDict:
2579	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2580	'Omega','Chi','Phi','nDebye','nPeaks']:
2581	parmDict[parm] = [parmDict[parm],' ']
2582	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2583	parmDict[parm] = [parmDict[parm],' ']
2584	elif parm in varyList:
2585	parmDict[parm] = [parmDict[parm],'True']
2586	else:
2587	parmDict[parm] = [parmDict[parm],'False']
2588	parmDict[' Num refined'] = [len(varyList),'']
2589	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2590	try:
2591	if dlg.ShowModal() == wx.ID_OK:
2592	print 'do something with changes?? - No!'
2593	finally:
2594	dlg.Destroy()
2595
2596	def OnRefine(self,event):
2597	'''Perform a refinement.
2598	Called from the Calculate/Refine menu.
2599	'''
2600	self.OnFileSave(event)
2601	# check that constraints are OK here
2602	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
2603	if errmsg:
2604	print('Error in constraints:\n'+errmsg+
2605	'\nRefinement not possible')
2606	self.ErrorDialog('Constraint Error',
2607	'Error in constraints:\n'+errmsg+
2608	'\nRefinement not possible')
2609	return
2610	if warnmsg:
2611	print('Conflict between refinment flag settings and constraints:\n'+
2612	warnmsg+'\nRefinement not possible')
2613	self.ErrorDialog('Refinement Flag Error',
2614	'Conflict between refinment flag settings and constraints:\n'+
2615	warnmsg+
2616	'\nRefinement not possible')
2617	return
2618	#works - but it'd be better if it could restore plots
2619	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2620	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2621	screenSize = wx.ClientDisplayRect()
2622	Size = dlg.GetSize()
2623	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2624	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2625	dlg.SetSize(Size)
2626	Rw = 100.00
2627	try:
2628	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
2629	finally:
2630	dlg.Destroy()
2631	oldId = self.PatternTree.GetSelection()
2632	oldName = self.PatternTree.GetItemText(oldId)
2633	parentId = self.PatternTree.GetItemParent(oldId)
2634	parentName = ''
2635	if parentId:
2636	parentName = self.PatternTree.GetItemText(parentId)
2637	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2638	try:
2639	if dlg.ShowModal() == wx.ID_OK:
2640	Id = 0
2641	self.PatternTree.DeleteChildren(self.root)
2642	if self.HKL: self.HKL = []
2643	if self.G2plotNB.plotList:
2644	self.G2plotNB.clear()
2645	G2IO.ProjFileOpen(self)
2646	item, cookie = self.PatternTree.GetFirstChild(self.root)
2647	while item and not Id:
2648	name = self.PatternTree.GetItemText(item)
2649	if name[:4] in ['PWDR','HKLF']:
2650	Id = item
2651	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2652	if parentName:
2653	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2654	if parentId:
2655	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2656	else:
2657	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2658	self.PatternTree.SelectItem(itemId)
2659	elif Id:
2660	self.PatternTree.SelectItem(Id)
2661	finally:
2662	dlg.Destroy()
2663
2664	def OnSeqRefine(self,event):
2665	'''Perform a sequential refinement.
2666	Called from the Calculate/Sequential refine menu.
2667	'''
2668	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2669	if not Id:
2670	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2671	self.PatternTree.SetItemPyData(Id,{})
2672	self.OnFileSave(event)
2673	# check that constraints are OK here
2674	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
2675	if errmsg:
2676	print('Error in constraints:\n'+errmsg+
2677	'\nRefinement not possible')
2678	self.ErrorDialog('Constraint Error',
2679	'Error in constraints:\n'+errmsg+
2680	'\nRefinement not possible')
2681	return
2682	if warnmsg:
2683	print('Conflict between refinment flag settings and constraints:\n'+
2684	warnmsg+'\nRefinement not possible')
2685	self.ErrorDialog('Refinement Flag Error',
2686	'Conflict between refinment flag settings and constraints:\n'+
2687	warnmsg+'\nRefinement not possible')
2688	return
2689	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2690	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2691	screenSize = wx.ClientDisplayRect()
2692	Size = dlg.GetSize()
2693	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2694	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2695	dlg.SetSize(Size)
2696	try:
2697	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
2698	finally:
2699	dlg.Destroy()
2700	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2701	try:
2702	if dlg.ShowModal() == wx.ID_OK:
2703	Id = 0
2704	self.PatternTree.DeleteChildren(self.root)
2705	if self.HKL: self.HKL = []
2706	if self.G2plotNB.plotList:
2707	self.G2plotNB.clear()
2708	G2IO.ProjFileOpen(self)
2709	item, cookie = self.PatternTree.GetFirstChild(self.root)
2710	while item and not Id:
2711	name = self.PatternTree.GetItemText(item)
2712	if name[:4] in ['PWDR','HKLF']:
2713	Id = item
2714	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2715	if Id:
2716	self.PatternTree.SelectItem(Id)
2717	finally:
2718	dlg.Destroy()
2719
2720	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2721	'Display an error message'
2722	result = None
2723	if parent is None:
2724	dlg = wx.MessageDialog(self, message, title, wtype)
2725	else:
2726	dlg = wx.MessageDialog(parent, message, title, wtype)
2727	dlg.CenterOnParent() # not working on Mac
2728	try:
2729	result = dlg.ShowModal()
2730	finally:
2731	dlg.Destroy()
2732	return result
2733
2734	class GSASIImain(wx.App):
2735	'''Defines a wxApp for GSAS-II
2736
2737	Creates a wx frame (self.main) which contains the display of the
2738	data tree.
2739	'''
2740	def OnInit(self):
2741	'''Called automatically when the app is created.'''
2742	self.main = GSASII(None)
2743	self.main.Show()
2744	self.SetTopWindow(self.main)
2745	return True
2746	def MacOpenFile(self, filename):
2747	'''Called on Mac every time a file is dropped on the app when it is running,
2748	treat this like a File/Open project menu action.
2749	Should be ignored on other platforms
2750	'''
2751	self.main.OnFileOpen(None,filename)
2752
2753	def main():
2754	'''Start up the GSAS-II application'''
2755	#application = GSASIImain() # don't redirect output, someday we
2756	# may want to do this if we can
2757	application = GSASIImain(0)
2758	if wxInspector:
2759	import wx.lib.inspection as wxeye
2760	wxeye.InspectionTool().Show()
2761
2762	#application.main.OnRefine(None)
2763	application.MainLoop()
2764
2765	if __name__ == '__main__':
2766	main() # start the GUI

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