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source: trunk/GSASII.py @ 1092

Last change on this file since 1092 was 1092, checked in by vondreele, 10 years ago
remove GSASIIsolve - never will be used put back matrix rescaling for v-cov matrix add detail for penalty fxn output - still something wrong with this
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 125.3 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2013-10-09 15:27:52 +0000 (Wed, 09 Oct 2013) $
6	# $Author: vondreele $
7	# $Revision: 1092 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 1092 2013-10-09 15:27:52Z vondreele $
10	########### SVN repository information ###################
11	'''
12	GSAS-II Main Module
13	=====================
14
15	Main routines for the GSAS-II program
16	'''
17
18	import os
19	import sys
20	import math
21	import copy
22	import random as ran
23	import time
24	import copy
25	import glob
26	import imp
27	import inspect
28	import numpy as np
29	import scipy as sp
30	import wx
31	import matplotlib as mpl
32	import wx.lib.inspection as wxeye
33	try:
34	import OpenGL as ogl
35	except ImportError:
36	print('*******************************************************')
37	print('PyOpenGL is missing from your python installation')
38	print(' - we will try to install it')
39	print('*******************************************************')
40	def install_with_easyinstall(package):
41	try:
42	print "trying a system-wide PyOpenGl install"
43	easy_install.main(['-f',os.path.split(__file__)[0],package])
44	return
45	except:
46	pass
47	try:
48	print "trying a user level PyOpenGl install"
49	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
50	return
51	except:
52	print "Install of '+package+' failed. Please report this information:"
53	import traceback
54	print traceback.format_exc()
55	sys.exit()
56	from setuptools.command import easy_install
57	install_with_easyinstall('PyOpenGl')
58	print('*******************************************************')
59	print('OpenGL has been installed. Please restart GSAS-II')
60	print('*******************************************************')
61	sys.exit()
62
63	# load the GSAS routines
64	import GSASIIpath
65	GSASIIpath.SetVersionNumber("$Revision: 1092 $")
66	import GSASIIIO as G2IO
67	import GSASIIgrid as G2gd
68	import GSASIIplot as G2plt
69	import GSASIIpwd as G2pwd
70	import GSASIIpwdGUI as G2pdG
71	import GSASIIspc as G2spc
72	import GSASIIstrMain as G2stMn
73	import GSASIIstrIO as G2stIO
74	import GSASIImapvars as G2mv
75
76	#wx inspector - use as needed
77	wxInspector = False
78
79	# print versions
80	print "Python module versions loaded:"
81	print "python: ",sys.version[:5]
82	print "wxpython: ",wx.__version__
83	print "matplotlib: ",mpl.__version__
84	print "numpy: ",np.__version__
85	print "scipy: ",sp.__version__
86	print "OpenGL: ",ogl.__version__
87	try:
88	import mkl
89	print "Max threads ",mkl.get_max_threads()
90	except:
91	pass
92	# print "MKL module not present"
93	__version__ = '0.2.0'
94	G2gd.__version__ = __version__
95	print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber())
96
97	# useful degree trig functions
98	sind = lambda x: math.sin(x*math.pi/180.)
99	cosd = lambda x: math.cos(x*math.pi/180.)
100	tand = lambda x: math.tan(x*math.pi/180.)
101	asind = lambda x: 180.*math.asin(x)/math.pi
102	acosd = lambda x: 180.*math.acos(x)/math.pi
103	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
104
105	def create(parent):
106	return GSASII(parent)
107
108	class GSASII(wx.Frame):
109	'''Define the main GSAS-II frame and its associated menu items
110	'''
111	def _Add_FileMenuItems(self, parent):
112	item = parent.Append(
113	help='Open a gsasii project file (*.gpx)', id=wx.ID_ANY,
114	kind=wx.ITEM_NORMAL,text='&Open project...')
115	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId())
116	item = parent.Append(
117	help='Save project to old file', id=wx.ID_ANY,
118	kind=wx.ITEM_NORMAL,text='&Save project')
119	self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId())
120	item = parent.Append(
121	help='Save project to new file', id=wx.ID_ANY,
122	kind=wx.ITEM_NORMAL,text='Save As...')
123	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId())
124	item = parent.Append(
125	help='Close project, saving is optional', id=wx.ID_ANY,
126	kind=wx.ITEM_NORMAL,text='&Close project')
127	self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId())
128	item = parent.Append(
129	help='Exit from gsasii', id=wx.ID_ANY,
130	kind=wx.ITEM_NORMAL,text='&Exit')
131	self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId())
132
133	def _Add_DataMenuItems(self,parent):
134	item = parent.Append(
135	help='',id=wx.ID_ANY,
136	kind=wx.ITEM_NORMAL,
137	text='Read image data...')
138	self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId())
139	item = parent.Append(
140	help='',id=wx.ID_ANY,
141	kind=wx.ITEM_NORMAL,
142	text='Read Powder Pattern Peaks...')
143	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId())
144	item = parent.Append(
145	help='',id=wx.ID_ANY,
146	kind=wx.ITEM_NORMAL,
147	text='Sum powder data')
148	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId())
149	item = parent.Append(
150	help='',id=wx.ID_ANY,
151	kind=wx.ITEM_NORMAL,
152	text='Sum image data')
153	self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId())
154	item = parent.Append(
155	help='',id=wx.ID_ANY,
156	kind=wx.ITEM_NORMAL,
157	text='Add phase')
158	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId())
159	item = parent.Append(
160	help='',id=wx.ID_ANY,
161	kind=wx.ITEM_NORMAL,
162	text='Delete phase')
163	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId())
164	item = parent.Append(
165	help='',id=wx.ID_ANY,
166	kind=wx.ITEM_NORMAL,
167	text='Rename data')
168	self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId())
169	item = parent.Append(
170	help='',id=wx.ID_ANY,
171	kind=wx.ITEM_NORMAL,
172	text='Delete data')
173	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId())
174
175	def _Add_CalculateMenuItems(self,parent):
176	item = parent.Append(help='Make new PDFs from selected powder patterns',
177	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs')
178	self.MakePDF.append(item)
179	# item.Enable(False)
180	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId())
181
182	item = parent.Append(help='View least squares parameters',
183	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms')
184	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=item.GetId())
185
186	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
187	text='&Refine')
188	if len(self.Refine): # extend state for new menus to match main (on mac)
189	state = self.Refine[0].IsEnabled()
190	else:
191	state = False
192	item.Enable(state)
193	self.Refine.append(item)
194	self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
195
196	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
197	text='Sequental refine')
198	if len(self.SeqRefine): # extend state for new menus to match main (on mac)
199	state = self.SeqRefine[0].IsEnabled()
200	else:
201	state = False
202	item.Enable(state)
203	self.SeqRefine.append(item)
204	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId())
205
206	def _init_Imports(self):
207	'''import all the G2phase.py & G2sfact.py & G2pwd*.py files that
208	are found in the path
209	'''
210
211	self.ImportPhaseReaderlist = []
212	self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase')
213	self.ImportSfactReaderlist = []
214	self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor')
215	self.ImportPowderReaderlist = []
216	self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data')
217	self.ImportMenuId = {}
218
219	def _init_Import_routines(self,prefix,readerlist,errprefix):
220	'''import all the import readers matching the prefix
221	'''
222	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
223	#pathlist = sys.path[:]
224	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
225	#path2GSAS2 = os.path.join(
226	# os.path.dirname(os.path.realpath(__file__)), # location of this file
227	# 'imports')
228	pathlist = sys.path[:]
229	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
230
231	filelist = []
232	for path in pathlist:
233	for filename in glob.iglob(os.path.join(
234	path,
235	"G2"+prefix+"*.py")):
236	filelist.append(filename)
237	#print 'debug: found',filename
238	filelist = sorted(list(set(filelist))) # remove duplicates
239	for filename in filelist:
240	path,rootname = os.path.split(filename)
241	pkg = os.path.splitext(rootname)[0]
242	try:
243	fp = None
244	fp, fppath,desc = imp.find_module(pkg,[path,])
245	pkg = imp.load_module(pkg,fp,fppath,desc)
246	for clss in inspect.getmembers(pkg): # find classes defined in package
247	if clss[0].startswith('_'): continue
248	if inspect.isclass(clss[1]):
249	# check if we have the required methods
250	for m in 'Reader','ExtensionValidator','ContentsValidator':
251	if not hasattr(clss[1],m): break
252	if not callable(getattr(clss[1],m)): break
253	else:
254	reader = clss[1]() # create an import instance
255	readerlist.append(reader)
256	except AttributeError:
257	print 'Import_'+errprefix+': Attribute Error'+str(filename)
258	pass
259	except ImportError:
260	print 'Import_'+errprefix+': Error importing file'+str(filename)
261	pass
262	if fp: fp.close()
263
264	def OnImportGeneric(self,reader,readerlist,label,multiple=False):
265	'''Used to import Phases, powder dataset or single
266	crystal datasets (structure factor tables) using reader objects
267	subclassed from GSASIIIO.ImportPhase, GSASIIIO.ImportStructFactor
268	or GSASIIIO.ImportPowderData. If a reader is specified, only
269	that will be attempted, but if no reader is specified, every one
270	that is potentially compatible (by file extension) will
271	be tried on the selected file(s).
272
273	:param readerobject reader: This will be a reference to
274	a particular object to be used to read a file or None,
275	if every appropriate reader should be used.
276
277	:param list readerlist: a list of reader objects appropriate for
278	the current read attempt. At present, this will be either
279	self.ImportPhaseReaderlist, self.ImportSfactReaderlist or
280	self.ImportPowderReaderlist (defined in _init_Imports from
281	the files found in the path), but in theory this list could
282	be tailored. Used only when reader is None.
283
284	:param str label: string to place on the open file dialog:
285	Open `label` input file
286
287	:param bool multiple: True if multiple files can be selected
288	in the file dialog. False is default. At present True is used
289	only for reading of powder data.
290
291	:returns: a list of reader objects (rd_list) that were able
292	to read the specified file(s). This list may be empty.
293	'''
294	self.lastimport = ''
295	self.zipfile = None
296	if reader is None:
297	multiple = False
298	#print "use all formats"
299	choices = "any file (.)\|."
300	choices += "\|zip archive (.zip)\|*.zip"
301	extdict = {}
302	# compile a list of allowed extensions
303	for rd in readerlist:
304	fmt = rd.formatName
305	for extn in rd.extensionlist:
306	if not extdict.get(extn): extdict[extn] = []
307	extdict[extn] += [fmt,]
308	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
309	fmt = ''
310	for f in extdict[extn]:
311	if fmt != "": fmt += ', '
312	fmt += f
313	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
314	else:
315	readerlist = [reader,]
316	# compile a list of allowed extensions
317	choices = reader.formatName + " file ("
318	w = ""
319	for extn in reader.extensionlist:
320	if w != "": w += ";"
321	w += "*" + extn
322	choices += w + ")\|" + w
323	choices += "\|zip archive (.zip)\|*.zip"
324	if not reader.strictExtension:
325	choices += "\|any file (.)\|."
326	# get the file(s)
327	if multiple:
328	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
329	else:
330	mode = style=wx.OPEN \| wx.CHANGE_DIR
331	dlg = wx.FileDialog(self, message="Choose "+label+" input file",
332	defaultFile="",wildcard=choices, style=mode)
333	try:
334	if dlg.ShowModal() == wx.ID_OK:
335	if multiple:
336	filelist = dlg.GetPaths()
337	if len(filelist) == 0: return []
338	else:
339	filename = dlg.GetPath()
340	filelist = [filename,]
341	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
342	else: # cancel was pressed
343	return []
344	finally:
345	dlg.Destroy()
346	rd_list = []
347	filelist1 = []
348	for filename in filelist:
349	# is this a zip file?
350	if os.path.splitext(filename)[1].lower() == '.zip':
351	extractedfiles = G2IO.ExtractFileFromZip(
352	filename,parent=self,
353	multipleselect=True)
354	if extractedfiles is None: continue # error or Cancel
355	if extractedfiles != filename:
356	self.zipfile = filename # save zip name
357	filelist1 += extractedfiles
358	continue
359	filelist1.append(filename)
360	filelist = filelist1
361	for filename in filelist:
362	# is this a zip file?
363	if os.path.splitext(filename)[1].lower() == '.zip':
364	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
365	if extractedfile is None: continue # error or Cancel
366	if extractedfile != filename:
367	filename,self.zipfile = extractedfile,filename # now use the file that was created
368	# set what formats are compatible with this file
369	primaryReaders = []
370	secondaryReaders = []
371	for r in readerlist:
372	flag = r.ExtensionValidator(filename)
373	if flag is None:
374	secondaryReaders.append(r)
375	elif flag:
376	primaryReaders.append(r)
377	if len(secondaryReaders) + len(primaryReaders) == 0:
378	self.ErrorDialog('No Format','No matching format for file '+filename)
379	return []
380
381	fp = None
382	msg = ''
383	try:
384	fp = open(filename,'Ur')
385	if len(filelist) == 1:
386	# confirm we have the right file
387	rdmsg = 'File '+str(filename)+' begins:\n\n'
388	for i in range(3):
389	rdmsg += fp.readline()
390	rdmsg += '\n\nDo you want to read this file?'
391	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
392	rdmsg = 'File '+str(
393	filename)+' is a binary file. Do you want to read this file?'
394	result = wx.ID_NO
395	# it would be better to use something that
396	# would resize better, but this will do for now
397	dlg = wx.MessageDialog(
398	self, rdmsg,
399	'Is this the file you want?',
400	wx.YES_NO \| wx.ICON_QUESTION,
401	)
402	dlg.SetSize((700,300)) # does not resize on Mac
403	try:
404	result = dlg.ShowModal()
405	finally:
406	dlg.Destroy()
407	if result == wx.ID_NO: return []
408
409	self.lastimport = filename
410	# try the file first with Readers that specify the
411	# files extension and later with ones that allow it
412	flag = False
413	for rd in primaryReaders+secondaryReaders:
414	try:
415	fp.seek(0) # rewind
416	if not rd.ContentsValidator(fp): continue # rejected on cursory check
417	repeat = True
418	rdbuffer = {} # create temporary storage for file reader
419	block = 0
420	while repeat:
421	block += 1
422	repeat = False
423	fp.seek(0) # rewind
424	rd.objname = os.path.basename(filename)
425	flag = rd.Reader(filename,fp,self,
426	buffer=rdbuffer,
427	blocknum=block)
428	if flag:
429	rd_list.append(copy.deepcopy(rd)) # success
430	if rd.repeat: repeat = True
431	except:
432	import traceback
433	print traceback.format_exc()
434	msg += '\nError reading file '+filename+' with format '+ rd.formatName
435	#self.ErrorDialog('Read Error',
436	# 'Error reading file '+filename
437	# +' with format '+ rd.formatName)
438	continue
439	if flag:
440	if rd.warnings:
441	self.ErrorDialog('Read Warning','The '+ rd.formatName+
442	' reader reported a warning message:\n\n'+
443	rd.warnings)
444	break # success reading
445	else:
446	if reader:
447	self.ErrorDialog('Read Error','The '+ rd.formatName+
448	' reader was not able to read file '+filename+msg)
449	else:
450	self.ErrorDialog('Read Error','No reader is able to read file '+filename+msg)
451	except:
452	import traceback
453	print traceback.format_exc()
454	self.ErrorDialog('Open Error','Error on open of file '+filename)
455	if fp: fp.close()
456	return rd_list
457
458	def _Add_ImportMenu_Phase(self,parent):
459	'''configure the Import Phase menus accord to the readers found in _init_Imports
460	'''
461	submenu = wx.Menu()
462	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
463	submenu, help='Import phase data')
464	for reader in self.ImportPhaseReaderlist:
465	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
466	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
467	self.ImportMenuId[item.GetId()] = reader
468	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
469	item = submenu.Append(wx.ID_ANY,
470	help='Import phase data, use file to try to determine format',
471	kind=wx.ITEM_NORMAL,
472	text='guess format from file')
473	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
474
475	def OnImportPhase(self,event):
476	'''Called in response to an Import/Phase/... menu item
477	to read phase information.
478	dict self.ImportMenuId is used to look up the specific
479	reader item associated with the menu item, which will be
480	None for the last menu item, which is the "guess" option
481	where all appropriate formats will be tried.
482	'''
483	# look up which format was requested
484	reqrdr = self.ImportMenuId.get(event.GetId())
485	rdlist = self.OnImportGeneric(reqrdr,
486	self.ImportPhaseReaderlist,
487	'phase')
488	if len(rdlist) == 0: return
489	# for now rdlist is only expected to have one element
490	# but this will allow multiple phases to be imported
491	self.CheckNotebook()
492	for rd in rdlist:
493	dlg = wx.TextEntryDialog( # allow editing of phase name
494	self, 'Enter the name for the new phase',
495	'Edit phase name', rd.Phase['General']['Name'],
496	style=wx.OK)
497	dlg.CenterOnParent()
498	if dlg.ShowModal() == wx.ID_OK:
499	rd.Phase['General']['Name'] = dlg.GetValue()
500	dlg.Destroy()
501	PhaseName = rd.Phase['General']['Name']
502	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
503	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
504	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
505	else:
506	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
507	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
508	self.PatternTree.SetItemPyData(psub,rd.Phase)
509	self.PatternTree.Expand(self.root) # make sure phases are seen
510	self.PatternTree.Expand(sub)
511	self.PatternTree.Expand(psub)
512	return # success
513
514	def _Add_ImportMenu_Sfact(self,parent):
515	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
516	'''
517	submenu = wx.Menu()
518	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
519	submenu, help='Import Structure Factor data')
520	for reader in self.ImportSfactReaderlist:
521	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
522	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
523	self.ImportMenuId[item.GetId()] = reader
524	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
525	item = submenu.Append(wx.ID_ANY,
526	help='Import Structure Factor, use file to try to determine format',
527	kind=wx.ITEM_NORMAL,
528	text='guess format from file')
529	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
530
531	def OnImportSfact(self,event):
532	'''Called in response to an Import/Structure Factor/... menu item
533	to read single crystal datasets.
534	dict self.ImportMenuId is used to look up the specific
535	reader item associated with the menu item, which will be
536	None for the last menu item, which is the "guess" option
537	where all appropriate formats will be tried.
538	'''
539	# look up which format was requested
540	reqrdr = self.ImportMenuId.get(event.GetId())
541	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
542	'Structure Factor')
543	if len(rdlist) == 0: return
544	self.CheckNotebook()
545	for rd in rdlist:
546	HistName = rd.objname
547	if len(rdlist) <= 2:
548	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
549	self, 'Enter the name for the new Structure Factor',
550	'Edit Structure Factor name', HistName,
551	style=wx.OK)
552	dlg.CenterOnParent()
553	if dlg.ShowModal() == wx.ID_OK:
554	HistName = dlg.GetValue()
555	dlg.Destroy()
556	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
557	Id = self.PatternTree.AppendItem(parent=self.root,
558	text='HKLF '+HistName)
559	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},rd.RefList])
560	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
561	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
562	self.PatternTree.SetItemPyData(
563	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
564	rd.Controls)
565	self.PatternTree.SetItemPyData(
566	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
567	self.PatternTree.SelectItem(Id)
568	self.PatternTree.Expand(Id)
569	self.Sngl = Id
570	return # success
571
572	def _Add_ImportMenu_powder(self,parent):
573	'''configure the Powder Data menus accord to the readers found in _init_Imports
574	'''
575	submenu = wx.Menu()
576	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
577	submenu, help='Import Powder data')
578	for reader in self.ImportPowderReaderlist:
579	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
580	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
581	self.ImportMenuId[item.GetId()] = reader
582	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
583	item = submenu.Append(wx.ID_ANY,
584	help='Import powder data, use file to try to determine format',
585	kind=wx.ITEM_NORMAL,text='guess format from file')
586	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
587	submenu.AppendSeparator()
588	item = submenu.Append(wx.ID_ANY,
589	help='Create a powder data set entry that will be simulated',
590	kind=wx.ITEM_NORMAL,text='Simulate a dataset')
591	self.Bind(wx.EVT_MENU, self.OnDummyPowder, id=item.GetId())
592
593	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
594	'''Read a GSAS-II (new) instrument parameter file
595
596	:param str instfile: name of instrument parameter file
597
598	'''
599	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
600	return None
601	if not os.path.exists(instfile): # no such file
602	return None
603	File = open(instfile,'r')
604	S = File.readline()
605	if not S.startswith('#GSAS-II'): # not a valid file
606	File.close()
607	return None
608	newItems = []
609	newVals = []
610	while S:
611	if S[0] == '#':
612	S = File.readline()
613	continue
614	[item,val] = S[:-1].split(':')
615	newItems.append(item)
616	try:
617	newVals.append(float(val))
618	except ValueError:
619	newVals.append(val)
620	S = File.readline()
621	File.close()
622	# add a second MT dict here. TOF parms? (BHT)
623	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{}
624
625	def ReadPowderIparm(self,instfile,bank,databanks,rd):
626	'''Read a GSAS (old) instrument parameter file
627
628	:param str instfile: name of instrument parameter file
629
630	:param int bank: the bank number read in the raw data file
631
632	:param int databanks: the number of banks in the raw data file.
633	If the number of banks in the data and instrument parameter files
634	agree, then the sets of banks are assumed to match up and bank
635	is used to select the instrument parameter file. If not, the user
636	is asked to make a selection.
637
638	:param obj rd: the raw data (histogram) data object. This
639	sets rd.instbank.
640
641	'''
642	if not os.path.exists(instfile): # no such file
643	return {}
644	fp = 0
645	try:
646	fp = open(instfile,'Ur')
647	Iparm = {}
648	for S in fp:
649	Iparm[S[:12]] = S[12:-1]
650	except IOError:
651	print('Error reading file:'+str(instfile))
652	if fp:
653	fp.close()
654
655	ibanks = int(Iparm.get('INS BANK ','1').strip())
656	hType = Iparm['INS HTYPE '].strip()
657	if ibanks == 1: # there is only one bank here, return it
658	rd.instbank = 1
659	return Iparm
660	if 'PNT' in hType:
661	rd.instbank = bank
662	elif ibanks != databanks:
663	# number of banks in data and prm file not not agree, need a
664	# choice from a human here
665	choices = []
666	for i in range(1,1+ibanks):
667	choices.append('Bank '+str(i))
668	bank = rd.BlockSelector(
669	choices, self,
670	title='Select an instrument parameter bank for '+
671	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
672	'\nOr use Cancel to select from the default parameter sets',
673	header='Block Selector')
674	if bank is None: return {}
675	# pull out requested bank # bank from the data, and change the bank to 1
676	IparmS = {}
677	for key in Iparm:
678	if key[4:6] == " ":
679	IparmS[key] = Iparm[key]
680	elif int(key[4:6].strip()) == bank:
681	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
682	rd.instbank = bank
683	return IparmS
684
685	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
686	'''Open and read an instrument parameter file for a data file
687	Returns the list of parameters used in the data tree
688
689	:param obj rd: the raw data (histogram) data object.
690
691	:param str prevIparm: not used
692
693	:param str lastIparmfile: Name of last instrument parameter
694	file that was read, or a empty string.
695
696	:param str lastdatafile: Name of last data file that was read.
697
698	:returns: a list of two dicts, the first containing instrument parameters
699	and the second used for future TOF datasets (timemaps?)
700
701	'''
702	def SetPowderInstParms(Iparm, rd):
703	'''extracts values from instrument parameters in rd.instdict
704	or in array Iparm.
705	Create and return the contents of the instrument parameter tree entry.
706	'''
707	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
708	# override inst values with values read from data file
709	if rd.instdict.get('type'):
710	DataType = rd.instdict.get('type')
711	data = [DataType,]
712	instname = Iparm.get('INS 1INAME ')
713	if instname:
714	rd.Sample['InstrName'] = instname.strip()
715	if 'C' in DataType:
716	wave1 = None
717	wave2 = 0.0
718	if rd.instdict.get('wave'):
719	wl = rd.instdict.get('wave')
720	wave1 = wl[0]
721	if len(wl) > 1: wave2 = wl[1]
722	s = Iparm['INS 1 ICONS']
723	if not wave1:
724	wave1 = G2IO.sfloat(s[:10])
725	wave2 = G2IO.sfloat(s[10:20])
726	v = (wave1,wave2,
727	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
728	if not v[1]:
729	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
730	v = (v[0],v[2],v[4])
731	codes = [0,0,0,0]
732	else:
733	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
734	codes = [0,0,0,0,0,0]
735	data.extend(v)
736	v1 = Iparm['INS 1PRCF1 '].split()
737	v = Iparm['INS 1PRCF11'].split()
738	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
739	azm = float(Iparm.get('INS 1DETAZM','0.0'))
740	v = Iparm['INS 1PRCF12'].split()
741	if v1[0] == 3:
742	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
743	else:
744	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
745	codes.extend([0,0,0,0,0,0,0])
746	return [G2IO.makeInstDict(names,data,codes),{}]
747	elif 'T' in DataType:
748	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1',
749	'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth']
750	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
751	azm = 0.
752	if 'INS 1DETAZM' in Iparm:
753	azm = float(Iparm['INS 1DETAZM'])
754	s = Iparm['INS 1BNKPAR'].split()
755	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
756	s = Iparm['INS 1 ICONS'].split()
757	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
758	s = Iparm['INS 1PRCF1 '].split()
759	pfType = int(s[0])
760	s = Iparm['INS 1PRCF11'].split()
761	if abs(pfType) == 1:
762	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
763	s = Iparm['INS 1PRCF12'].split()
764	data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm])
765	elif abs(pfType) in [3,4,5]:
766	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
767	if abs(pfType) == 4:
768	data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm])
769	else:
770	s = Iparm['INS 1PRCF12'].split()
771	data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm])
772	Inst1 = G2IO.makeInstDict(names,data,codes)
773	Inst2 = {}
774	if pfType < 0:
775	Ipab = 'INS 1PAB'+str(-pfType)
776	Npab = int(Iparm[Ipab+' '].strip())
777	Inst2['Pdabc'] = []
778	for i in range(Npab):
779	k = Ipab+str(i+1).rjust(2)
780	s = Iparm[k].split()
781	Inst2['Pdabc'].append([float(t) for t in s])
782	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
783	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
784	if 'INS 1I ITYP' in Iparm:
785	s = Iparm['INS 1I ITYP'].split()
786	Ityp = int(s[0])
787	Tminmax = [float(s[1])1000.,float(s[2])1000.]
788	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
789	if Ityp in [1,2,4]:
790	Inst2['Itype'] = Itypes[Ityp-1]
791	Inst2['Tminmax'] = Tminmax
792	Icoeff = []
793	Iesd = []
794	Icovar = []
795	for i in range(3):
796	s = Iparm['INS 1ICOFF'+str(i+1)].split()
797	Icoeff += [float(S) for S in s]
798	s = Iparm['INS 1IECOF'+str(i+1)].split()
799	Iesd += [float(S) for S in s]
800	for i in range(8):
801	s = Iparm['INS 1IECOR'+str(i+1)].split()
802	Icovar += [float(S) for S in s]
803	Inst2['Icoeff'] = Icoeff
804	Inst2['Iesd'] = Iesd
805	Inst2['Icovar'] = Icovar
806	return [Inst1,Inst2]
807
808	# stuff we might need from the reader
809	filename = rd.powderentry[0]
810	bank = rd.powderentry[2]
811	numbanks = rd.numbanks
812	# is there an instrument parameter file defined for the current data set?
813	if rd.instparm or (lastdatafile == filename and lastIparmfile):
814	if rd.instparm:
815	instfile = os.path.join(os.path.split(filename)[0],
816	rd.instparm)
817	else:
818	# for multiple reads of one data file, reuse the inst parm file
819	instfile = lastIparmfile
820	if os.path.exists(instfile):
821	#print 'debug: try read',instfile
822	instParmList = self.ReadPowderInstprm(instfile)
823	if instParmList is not None:
824	rd.instfile = instfile
825	rd.instmsg = 'GSAS-II file '+instfile
826	return instParmList
827	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
828	if Iparm:
829	#print 'debug: success'
830	rd.instfile = instfile
831	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
832	return SetPowderInstParms(Iparm,rd)
833	else:
834	self.ErrorDialog('Open Error','Error opening instrument parameter file '
835	+str(instfile)+' requested by file '+ filename)
836	# is there an instrument parameter file matching the current file
837	# with extension .inst or .prm? If so read it
838	basename = os.path.splitext(filename)[0]
839	for ext in '.instprm','.prm','.inst','.ins':
840	instfile = basename + ext
841	instParmList = self.ReadPowderInstprm(instfile)
842	if instParmList is not None:
843	rd.instfile = instfile
844	rd.instmsg = 'GSAS-II file '+instfile
845	return instParmList
846	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
847	if Iparm:
848	#print 'debug: success'
849	rd.instfile = instfile
850	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
851	return SetPowderInstParms(Iparm,rd)
852	else:
853	#print 'debug: open/read failed',instfile
854	pass # fail silently
855
856	# did we read the data file from a zip? If so, look there for a
857	# instrument parameter file
858	if self.zipfile:
859	for ext in '.instprm','.prm','.inst','.ins':
860	instfile = G2IO.ExtractFileFromZip(
861	self.zipfile,
862	selection=os.path.split(basename + ext)[1],
863	parent=self)
864	if instfile is not None and instfile != self.zipfile:
865	print 'debug:',instfile,'created from ',self.zipfile
866	instParmList = self.ReadPowderInstprm(instfile)
867	if instParmList is not None:
868	rd.instfile = instfile
869	rd.instmsg = 'GSAS-II file '+instfile
870	return instParmList
871	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
872	if Iparm:
873	rd.instfile = instfile
874	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
875	return SetPowderInstParms(Iparm,rd)
876	else:
877	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
878	pass # fail silently
879
880	while True: # loop until we get a file that works or we get a cancel
881	instfile = ''
882	dlg = wx.FileDialog(
883	self,
884	'Choose inst. param file for "'
885	+rd.idstring
886	+'" (or Cancel for default)',
887	'.', '',
888	'GSAS iparm file (.prm,.inst,.ins)\|.prm;.inst;.ins\|'
889	'GSAS-II iparm file (.instprm)\|.instprm\|'
890	'All files (.)\|.',
891	wx.OPEN\|wx.CHANGE_DIR)
892	if os.path.exists(lastIparmfile):
893	dlg.SetFilename(lastIparmfile)
894	if dlg.ShowModal() == wx.ID_OK:
895	instfile = dlg.GetPath()
896	dlg.Destroy()
897	if not instfile: break
898	instParmList = self.ReadPowderInstprm(instfile)
899	if instParmList is not None:
900	rd.instfile = instfile
901	rd.instmsg = 'GSAS-II file '+instfile
902	return instParmList
903	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
904	if Iparm:
905	#print 'debug: success with',instfile
906	rd.instfile = instfile
907	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
908	return SetPowderInstParms(Iparm,rd)
909	else:
910	self.ErrorDialog('Read Error',
911	'Error opening/reading file '+str(instfile))
912
913	# still no success: offer user choice of defaults
914	while True: # loop until we get a choice
915	choices = []
916	head = 'Select from default instrument parameters for '+rd.idstring
917
918	for l in rd.defaultIparm_lbl:
919	choices.append('Defaults for '+l)
920	res = rd.BlockSelector(
921	choices,
922	ParentFrame=self,
923	title=head,
924	header='Select default inst parms',
925	useCancel=False)
926	if res is None: continue
927	rd.instfile = ''
928	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
929	return SetPowderInstParms(rd.defaultIparms[res],rd)
930
931	def OnImportPowder(self,event):
932	'''Called in response to an Import/Powder Data/... menu item
933	to read a powder diffraction data set.
934	dict self.ImportMenuId is used to look up the specific
935	reader item associated with the menu item, which will be
936	None for the last menu item, which is the "guess" option
937	where all appropriate formats will be tried.
938
939	Also reads an instrument parameter file for each dataset.
940	'''
941	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
942	rdlist = self.OnImportGeneric(
943	reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True)
944	if len(rdlist) == 0: return
945	self.CheckNotebook()
946	Iparm = None
947	lastIparmfile = ''
948	lastdatafile = ''
949	for rd in rdlist:
950	# get instrument parameters for each dataset
951	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
952	if rd.repeat_instparm:
953	lastIparmfile = rd.instfile
954	lastdatafile = rd.powderentry[0]
955	print 'Read powder data '+str(rd.idstring)+ \
956	' from file '+str(self.lastimport) + \
957	' with parameters from '+str(rd.instmsg)
958	# data are read, now store them in the tree
959	Id = self.PatternTree.AppendItem(parent=self.root,
960	text='PWDR '+rd.idstring)
961	if 'T' in Iparm1['Type'][0]:
962	if not rd.clockWd and rd.GSAS:
963	rd.powderdata[0] *= 100. #put back the CW centideg correction
964	cw = np.diff(rd.powderdata[0])
965	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
966	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
967	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
968	if 'Itype' in Iparm2:
969	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
970	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
971	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
972	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
973	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
974	var = 1./rd.powderdata[2][Ibeg:Ifin]
975	var += WYIrd.powderdata[1]*2
976	var /= YI**2
977	rd.powderdata[2] = 1./var
978	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
979	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
980	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
981	Tmin = min(rd.powderdata[0])
982	Tmax = max(rd.powderdata[0])
983	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},rd.powderdata])
984	self.PatternTree.SetItemPyData(
985	self.PatternTree.AppendItem(Id,text='Comments'),
986	rd.comments)
987	self.PatternTree.SetItemPyData(
988	self.PatternTree.AppendItem(Id,text='Limits'),
989	[(Tmin,Tmax),[Tmin,Tmax]])
990	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
991	self.PatternTree.SetItemPyData(
992	self.PatternTree.AppendItem(Id,text='Background'),
993	[['chebyschev',True,3,1.0,0.0,0.0],
994	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
995	self.PatternTree.SetItemPyData(
996	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
997	[Iparm1,Iparm2])
998	self.PatternTree.SetItemPyData(
999	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1000	rd.Sample)
1001	self.PatternTree.SetItemPyData(
1002	self.PatternTree.AppendItem(Id,text='Peak List')
1003	,[])
1004	self.PatternTree.SetItemPyData(
1005	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1006	[])
1007	self.PatternTree.SetItemPyData(
1008	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1009	[])
1010	self.PatternTree.SetItemPyData(
1011	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1012	{})
1013	self.PatternTree.Expand(Id)
1014	self.PatternTree.SelectItem(Id)
1015	return # success
1016
1017	def OnDummyPowder(self,event):
1018	'''Called in response to Import/Powder Data/Simulate menu item
1019	to create a Dummy powder diffraction data set.
1020
1021	Reads an instrument parameter file and then gets input from the user
1022	'''
1023	rd = G2IO.ImportPowderData(
1024	extensionlist=tuple(),
1025	strictExtension=False,
1026	formatName = 'Simulate dataset',
1027	longFormatName = 'Compute a simulated pattern')
1028	rd.powderentry[0] = '' # no filename
1029	# #self.powderentry[1] = pos # bank offset (N/A here)
1030	rd.powderentry[2] = 1 # only one bank
1031	rd.comments.append('This is a dummy dataset for powder pattern simulation')
1032	self.CheckNotebook()
1033	Iparm = None
1034	lastIparmfile = ''
1035	lastdatafile = ''
1036	self.zipfile = None
1037	# get instrument parameters for
1038	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
1039	if 'T' in Iparm1['Type'][0]:
1040	print('TOF simulation not supported yet')
1041	return False
1042	else:
1043	# need to get name, 2theta start, end, step
1044	rd.idstring = ' CW'
1045	if 'X' in Iparm1['Type'][0]:
1046	rd.idstring = 'CW x-ray simulation'
1047	else:
1048	rd.idstring = 'CW neutron simulation'
1049	# base initial range on wavelength
1050	wave = Iparm1.get('Lam')
1051	if wave:
1052	wave = wave[0]
1053	else:
1054	wave = Iparm1.get('Lam1')
1055	if wave:
1056	wave = wave[0]
1057	N = 0
1058	while (N < 3): # insist on a dataset with a few points
1059	names = ('dataset name', 'start angle', 'end angle', 'step size')
1060	if not wave or wave < 1.0:
1061	inp = [rd.idstring, 10.,40.,0.005] # see names for what's what
1062	else:
1063	inp = [rd.idstring, 10.,80.,0.01] # see names for what's what
1064	dlg = G2gd.ScrolledMultiEditor(
1065	self,[inp] * len(inp),range(len(inp)),names,
1066	header='Enter simulation name and range',
1067	minvals=(None,0.001,0.001,0.0001),
1068	maxvals=(None,180.,180.,.1),
1069	sizevals=((225,-1),)
1070	)
1071	dlg.CenterOnParent()
1072	if dlg.ShowModal() == wx.ID_OK:
1073	if inp[1] > inp[2]:
1074	end,start,step = inp[1:]
1075	else:
1076	start,end,step = inp[1:]
1077	step = abs(step)
1078	else:
1079	return False
1080	N = int((end-start)/step)+1
1081	x = np.linspace(start,end,N,True)
1082	N = len(x)
1083	rd.powderdata = [
1084	np.array(x), # x-axis values
1085	np.zeros_like(x), # powder pattern intensities
1086	np.ones_like(x), # 1/sig(intensity)^2 values (weights)
1087	np.zeros_like(x), # calc. intensities (zero)
1088	np.zeros_like(x), # calc. background (zero)
1089	np.zeros_like(x), # obs-calc profiles
1090	]
1091	Tmin = rd.powderdata[0][0]
1092	Tmax = rd.powderdata[0][-1]
1093	# data are read, now store them in the tree
1094	Id = self.PatternTree.AppendItem(parent=self.root,
1095	text='PWDR '+rd.idstring)
1096	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':True},rd.powderdata])
1097	self.PatternTree.SetItemPyData(
1098	self.PatternTree.AppendItem(Id,text='Comments'),
1099	rd.comments)
1100	self.PatternTree.SetItemPyData(
1101	self.PatternTree.AppendItem(Id,text='Limits'),
1102	[(Tmin,Tmax),[Tmin,Tmax]])
1103	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1104	self.PatternTree.SetItemPyData(
1105	self.PatternTree.AppendItem(Id,text='Background'),
1106	[['chebyschev',True,3,1.0,0.0,0.0],
1107	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1108	self.PatternTree.SetItemPyData(
1109	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
1110	[Iparm1,Iparm2])
1111	self.PatternTree.SetItemPyData(
1112	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
1113	rd.Sample)
1114	self.PatternTree.SetItemPyData(
1115	self.PatternTree.AppendItem(Id,text='Peak List')
1116	,[])
1117	self.PatternTree.SetItemPyData(
1118	self.PatternTree.AppendItem(Id,text='Index Peak List'),
1119	[])
1120	self.PatternTree.SetItemPyData(
1121	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
1122	[])
1123	self.PatternTree.SetItemPyData(
1124	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
1125	{})
1126	self.PatternTree.Expand(Id)
1127	self.PatternTree.SelectItem(Id)
1128	print('Added simulation powder data '+str(rd.idstring)+
1129	' with parameters from '+str(rd.instmsg))
1130	return # success
1131
1132	def _init_Exports(self,menu):
1133	'''Find exporter routines and add them into menus
1134	'''
1135	# set up the top-level menus
1136	projectmenu = wx.Menu()
1137	item = menu.AppendMenu(
1138	wx.ID_ANY, 'Entire project as',
1139	projectmenu, help='Export entire project')
1140
1141	phasemenu = wx.Menu()
1142	item = menu.AppendMenu(
1143	wx.ID_ANY, 'Phase as',
1144	phasemenu, help='Export phase or sometimes phases')
1145
1146	powdermenu = wx.Menu()
1147	item = menu.AppendMenu(
1148	wx.ID_ANY, 'Powder data as',
1149	powdermenu, help='Export powder diffraction histogram(s)')
1150
1151	singlemenu = wx.Menu()
1152	item = menu.AppendMenu(
1153	wx.ID_ANY, 'Single crystal data as',
1154	singlemenu, help='Export single crystal histogram(s)')
1155
1156	# find all the exporter files
1157	pathlist = sys.path
1158	filelist = []
1159	for path in pathlist:
1160	for filename in glob.iglob(os.path.join(
1161	path,
1162	"G2export*.py")):
1163	filelist.append(filename)
1164	filelist = sorted(list(set(filelist))) # remove duplicates
1165	exporterlist = []
1166	# go through the routines and import them, saving objects that
1167	# have export routines (method Exporter)
1168	for filename in filelist:
1169	path,rootname = os.path.split(filename)
1170	pkg = os.path.splitext(rootname)[0]
1171	try:
1172	fp = None
1173	fp, fppath,desc = imp.find_module(pkg,[path,])
1174	pkg = imp.load_module(pkg,fp,fppath,desc)
1175	for clss in inspect.getmembers(pkg): # find classes defined in package
1176	if clss[0].startswith('_'): continue
1177	if inspect.isclass(clss[1]):
1178	# check if we have the required methods
1179	for m in 'Exporter','loadParmDict':
1180	if not hasattr(clss[1],m): break
1181	if not callable(getattr(clss[1],m)): break
1182	else:
1183	exporter = clss[1](self) # create an export instance
1184	exporterlist.append(exporter)
1185	except AttributeError:
1186	print 'Import_'+errprefix+': Attribute Error'+str(filename)
1187	pass
1188	except ImportError:
1189	print 'Import_'+errprefix+': Error importing file'+str(filename)
1190	pass
1191	if fp: fp.close()
1192	# Add submenu item(s) for each Exporter by its self-declared type (can be more than one)
1193	for obj in exporterlist:
1194	#print 'exporter',obj
1195	for typ in obj.exporttype:
1196	if typ == "project":
1197	submenu = projectmenu
1198	elif typ == "phase":
1199	submenu = phasemenu
1200	elif typ == "powder":
1201	submenu = powdermenu
1202	elif typ == "single":
1203	submenu = singlemenu
1204	else:
1205	print("Error, unknown type in "+str(obj))
1206	break
1207	item = submenu.Append(
1208	wx.ID_ANY,
1209	help=obj.longFormatName,
1210	kind=wx.ITEM_NORMAL,
1211	text=obj.formatName)
1212	self.Bind(wx.EVT_MENU, obj.Exporter, id=item.GetId())
1213	self.ExportLookup[item.GetId()] = typ # lookup table for submenu item
1214	#code to debug an Exporter. much is hard-coded below, but code is reloaded before
1215	# each use allowing faster development
1216	def DebugExporter(event):
1217	reload(G2IO)
1218	import G2export_example
1219	reload(G2export_example)
1220	G2export_example.ExportPhaseShelx(self).Exporter(event)
1221	item = menu.Append(
1222	wx.ID_ANY,kind=wx.ITEM_NORMAL,
1223	help="reload and test ExportPhaseShelx",text="test ExportPhaseShelx")
1224	self.Bind(wx.EVT_MENU, DebugExporter, id=item.GetId())
1225	self.ExportLookup[item.GetId()] = 'phase'
1226
1227	def _Add_ExportMenuItems(self,parent):
1228	item = parent.Append(
1229	help='Select PWDR item to enable',id=wx.ID_ANY,
1230	kind=wx.ITEM_NORMAL,
1231	text='Export Powder Patterns...')
1232	self.ExportPattern.append(item)
1233	item.Enable(False)
1234	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
1235
1236	item = parent.Append(
1237	help='',id=wx.ID_ANY,
1238	kind=wx.ITEM_NORMAL,
1239	text='Export All Peak Lists...')
1240	self.ExportPeakList.append(item)
1241	item.Enable(True)
1242	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
1243
1244	item = parent.Append(
1245	help='',id=wx.ID_ANY,
1246	kind=wx.ITEM_NORMAL,
1247	text='Export HKLs...')
1248	self.ExportHKL.append(item)
1249	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
1250
1251	item = parent.Append(
1252	help='Select PDF item to enable',
1253	id=wx.ID_ANY,
1254	kind=wx.ITEM_NORMAL,
1255	text='Export PDF...')
1256	self.ExportPDF.append(item)
1257	item.Enable(False)
1258	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
1259
1260	def FillMainMenu(self,menubar):
1261	'''Define contents of the main GSAS-II menu for the (main) data tree window
1262	in the mac, used also for the data item windows as well.
1263	'''
1264	File = wx.Menu(title='')
1265	menubar.Append(menu=File, title='&File')
1266	self._Add_FileMenuItems(File)
1267	Data = wx.Menu(title='')
1268	menubar.Append(menu=Data, title='Data')
1269	self._Add_DataMenuItems(Data)
1270	Calculate = wx.Menu(title='')
1271	menubar.Append(menu=Calculate, title='&Calculate')
1272	self._Add_CalculateMenuItems(Calculate)
1273	Import = wx.Menu(title='')
1274	menubar.Append(menu=Import, title='Import')
1275	self._Add_ImportMenu_Phase(Import)
1276	self._Add_ImportMenu_powder(Import)
1277	self._Add_ImportMenu_Sfact(Import)
1278	self.ExportMenu = wx.Menu(title='')
1279	menubar.Append(menu=self.ExportMenu, title='Export')
1280	self._init_Exports(self.ExportMenu)
1281	self._Add_ExportMenuItems(self.ExportMenu)
1282	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1283	morehelpitems=[('&Tutorials','Tutorials')])
1284	menubar.Append(menu=HelpMenu,title='&Help')
1285
1286	def _init_ctrls(self, parent):
1287	wx.Frame.__init__(self, name='GSASII', parent=parent,
1288	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1289	clientSize = wx.ClientDisplayRect()
1290	Size = self.GetSize()
1291	xPos = clientSize[2]-Size[0]
1292	self.SetPosition(wx.Point(xPos,clientSize[1]))
1293	self._init_Imports()
1294	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1295	self.MakePDF = []
1296	self.Refine = []
1297	self.SeqRefine = []
1298	self.ExportPattern = []
1299	self.ExportPeakList = []
1300	self.ExportHKL = []
1301	self.ExportPDF = []
1302	self.ExportPhase = []
1303	self.ExportCIF = []
1304	#
1305	self.GSASIIMenu = wx.MenuBar()
1306	self.FillMainMenu(self.GSASIIMenu)
1307	self.SetMenuBar(self.GSASIIMenu)
1308	self.Bind(wx.EVT_SIZE, self.OnSize)
1309	self.CreateStatusBar()
1310	self.mainPanel = wx.Panel(self,-1)
1311
1312	wxID_PATTERNTREE = wx.NewId()
1313	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1314	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1315	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1316	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1317	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1318	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1319	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1320	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1321	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1322	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1323	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1324	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1325	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1326
1327	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1328	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1329	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1330	plotFrame.Show()
1331
1332	self.dataDisplay = None
1333
1334	def __init__(self, parent):
1335	self.ExportLookup = {}
1336	self._init_ctrls(parent)
1337	self.Image = wx.Image(
1338	os.path.join(GSASIIpath.path2GSAS2,'gsas2.ico'),
1339	wx.BITMAP_TYPE_ICO)
1340	if "wxMSW" in wx.PlatformInfo:
1341	img = self.Image.Scale(16, 16).ConvertToBitmap()
1342	elif "wxGTK" in wx.PlatformInfo:
1343	img = self.Image.Scale(22, 22).ConvertToBitmap()
1344	else:
1345	img = self.Image.ConvertToBitmap()
1346	self.SetIcon(wx.IconFromBitmap(img))
1347	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1348	# various defaults
1349	self.oldFocus = None
1350	self.GSASprojectfile = ''
1351	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1352	self.undofile = ''
1353	self.TreeItemDelete = False
1354	self.Offset = [0.0,0.0]
1355	self.delOffset = .02
1356	self.refOffset = -100.0
1357	self.refDelt = .01
1358	self.Weight = False
1359	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1360	self.IfPlot = False
1361	self.PatternId = 0
1362	self.PickId = 0
1363	self.PeakTable = []
1364	self.LimitsTable = []
1365	self.HKL = []
1366	self.Lines = []
1367	self.itemPicked = None
1368	self.dataFrame = None
1369	self.Interpolate = 'nearest'
1370	self.ContourColor = 'Paired'
1371	self.VcovColor = 'RdYlGn'
1372	self.RamaColor = 'Blues'
1373	self.Projection = 'equal area'
1374	self.logPlot = False
1375	self.qPlot = False
1376	self.Contour = False
1377	self.Legend = False
1378	self.SinglePlot = False
1379	self.SubBack = False
1380	self.plotView = 0
1381	self.Image = 0
1382	self.oldImagefile = ''
1383	self.ImageZ = []
1384	self.Integrate = 0
1385	self.imageDefault = {}
1386	self.Sngl = 0
1387	self.ifGetRing = False
1388	self.setPoly = False
1389	arg = sys.argv
1390	if len(arg) > 1:
1391	self.GSASprojectfile = os.path.splitext(arg[1])[0]+'.gpx'
1392	self.dirname = os.path.dirname(arg[1])
1393	if self.dirname: os.chdir(self.dirname)
1394	try:
1395	G2IO.ProjFileOpen(self)
1396	self.PatternTree.Expand(self.root)
1397	for item in self.Refine: item.Enable(True)
1398	for item in self.SeqRefine: item.Enable(True)
1399	except:
1400	print 'Error opening file',arg[1]
1401
1402	def OnSize(self,event):
1403	'Called when the main window is resized. Not sure why'
1404	w,h = self.GetClientSizeTuple()
1405	self.mainPanel.SetSize(wx.Size(w,h))
1406	self.PatternTree.SetSize(wx.Size(w,h))
1407
1408	def OnPatternTreeSelChanged(self, event):
1409	'''Called when a data tree item is selected'''
1410	if self.TreeItemDelete:
1411	self.TreeItemDelete = False
1412	else:
1413	pltNum = self.G2plotNB.nb.GetSelection()
1414	if pltNum >= 0: #to avoid the startup with no plot!
1415	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1416	pltPlot = pltPage.figure
1417	item = event.GetItem()
1418	G2gd.MovePatternTreeToGrid(self,item)
1419	if self.oldFocus:
1420	self.oldFocus.SetFocus()
1421
1422	def OnPatternTreeItemCollapsed(self, event):
1423	'Called when a tree item is collapsed'
1424	event.Skip()
1425
1426	def OnPatternTreeItemExpanded(self, event):
1427	'Called when a tree item is expanded'
1428	event.Skip()
1429
1430	def OnPatternTreeItemDelete(self, event):
1431	'Called when a tree item is deleted -- not sure what this does'
1432	self.TreeItemDelete = True
1433
1434	def OnPatternTreeItemActivated(self, event):
1435	'Called when a tree item is activated'
1436	event.Skip()
1437
1438	def OnPatternTreeKeyDown(self,event):
1439	'Not sure what this does'
1440	key = event.GetKeyCode()
1441	item = self.PickId
1442	if type(item) is int: return # is this the toplevel in tree?
1443	if key == wx.WXK_UP:
1444	self.oldFocus = wx.Window.FindFocus()
1445	self.PatternTree.GetPrevSibling(item)
1446	elif key == wx.WXK_DOWN:
1447	self.oldFocus = wx.Window.FindFocus()
1448	self.PatternTree.GetNextSibling(item)
1449
1450	def OnReadPowderPeaks(self,event):
1451	'Bound to menu Data/Read Powder Peaks -- still needed?'
1452	Cuka = 1.54052
1453	self.CheckNotebook()
1454	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1455	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1456	try:
1457	if dlg.ShowModal() == wx.ID_OK:
1458	self.HKL = []
1459	self.powderfile = dlg.GetPath()
1460	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1461	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1462	data = ['PKS',Cuka,0.0]
1463	names = ['Type','Lam','Zero']
1464	codes = [0,0,0]
1465	inst = [G2IO.makeInstDict(names,data,codes),{}]
1466	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1467	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1468	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1469	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1470	self.PatternTree.Expand(Id)
1471	self.PatternTree.SelectItem(Id)
1472	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1473	finally:
1474	dlg.Destroy()
1475
1476	def OnImageRead(self,event):
1477	'Called to read in an image in any known format'
1478	self.CheckNotebook()
1479	dlg = wx.FileDialog(
1480	self, 'Choose image files', '.', '',
1481	'Any image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;*.G2img)\|'
1482	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.zip\|'
1483	'European detector file (.edf)\|.edf\|'
1484	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1485	'MAR file (.mar)\|.mar\|'
1486	'GE Image (.avg;.sum)\|.avg;.sum\|'
1487	'ADSC Image (.img)\|.img\|'
1488	'GSAS-II Image (.G2img)\|.G2img\|'
1489	'Zip archive (.zip)\|.zip\|'
1490	'All files (.)\|.',
1491	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1492	try:
1493	if dlg.ShowModal() == wx.ID_OK:
1494	imagefiles = dlg.GetPaths()
1495	imagefiles.sort()
1496	for imagefile in imagefiles:
1497	# if a zip file, open and extract
1498	if os.path.splitext(imagefile)[1].lower() == '.zip':
1499	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1500	if extractedfile is not None and extractedfile != imagefile:
1501	imagefile = extractedfile
1502	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1503	if Comments:
1504	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1505	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1506	Imax = np.amax(Image)
1507	Imin = max(0.0,np.amin(Image)) #force positive
1508	if self.imageDefault:
1509	Data = copy.copy(self.imageDefault)
1510	Data['showLines'] = True
1511	Data['ring'] = []
1512	Data['rings'] = []
1513	Data['cutoff'] = 10
1514	Data['pixLimit'] = 20
1515	Data['edgemin'] = 100000000
1516	Data['calibdmin'] = 0.5
1517	Data['calibskip'] = 0
1518	Data['ellipses'] = []
1519	Data['calibrant'] = ''
1520	Data['GonioAngles'] = [0.,0.,0.]
1521	Data['DetDepth'] = 0.
1522	Data['DetDepthRef'] = False
1523	else:
1524	Data['type'] = 'PWDR'
1525	Data['color'] = 'Paired'
1526	Data['tilt'] = 0.0
1527	Data['rotation'] = 0.0
1528	Data['showLines'] = False
1529	Data['ring'] = []
1530	Data['rings'] = []
1531	Data['cutoff'] = 10
1532	Data['pixLimit'] = 20
1533	Data['calibdmin'] = 0.5
1534	Data['calibskip'] = 0
1535	Data['edgemin'] = 100000000
1536	Data['ellipses'] = []
1537	Data['GonioAngles'] = [0.,0.,0.]
1538	Data['DetDepth'] = 0.
1539	Data['DetDepthRef'] = False
1540	Data['calibrant'] = ''
1541	Data['IOtth'] = [2.0,5.0]
1542	Data['LRazimuth'] = [135,225]
1543	Data['azmthOff'] = 0.0
1544	Data['outChannels'] = 2500
1545	Data['outAzimuths'] = 1
1546	Data['centerAzm'] = False
1547	Data['fullIntegrate'] = False
1548	Data['setRings'] = False
1549	Data['background image'] = ['',1.0]
1550	Data['setDefault'] = False
1551	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1552	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1553	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1554	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1555	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1556	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1557	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1558	self.PickId = Id
1559	self.Image = Id
1560	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1561	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1562	finally:
1563	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1564	os.chdir(path)
1565	dlg.Destroy()
1566
1567	def CheckNotebook(self):
1568	'''Make sure the data tree has the minimally expected controls.
1569	(BHT) correct?
1570	'''
1571	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1572	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1573	self.PatternTree.SetItemPyData(sub,[''])
1574	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1575	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1576	self.PatternTree.SetItemPyData(sub,{'deriv type':'analytic Hessian', #default controls
1577	'min dM/M':0.0001,'shift factor':1.,'max cyc':3,'F**2':True,
1578	'minF/sig':0,})
1579	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1580	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1581	self.PatternTree.SetItemPyData(sub,{})
1582	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1583	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1584	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1585	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1586	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1587	self.PatternTree.SetItemPyData(sub,{})
1588	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
1589	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
1590	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
1591	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
1592
1593	class CopyDialog(wx.Dialog):
1594	'''Creates a dialog for copying control settings between
1595	data tree items'''
1596	def __init__(self,parent,title,text,data):
1597	wx.Dialog.__init__(self,parent,-1,title,
1598	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1599	self.data = data
1600	panel = wx.Panel(self)
1601	mainSizer = wx.BoxSizer(wx.VERTICAL)
1602	topLabl = wx.StaticText(panel,-1,text)
1603	mainSizer.Add((10,10),1)
1604	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1605	mainSizer.Add((10,10),1)
1606	ncols = len(data)/40+1
1607	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1608	for id,item in enumerate(self.data):
1609	ckbox = wx.CheckBox(panel,id,item[1])
1610	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1611	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1612	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1613	OkBtn = wx.Button(panel,-1,"Ok")
1614	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1615	cancelBtn = wx.Button(panel,-1,"Cancel")
1616	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1617	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1618	btnSizer.Add((20,20),1)
1619	btnSizer.Add(OkBtn)
1620	btnSizer.Add((20,20),1)
1621	btnSizer.Add(cancelBtn)
1622	btnSizer.Add((20,20),1)
1623
1624	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1625	panel.SetSizer(mainSizer)
1626	panel.Fit()
1627	self.Fit()
1628
1629	def OnCopyChange(self,event):
1630	id = event.GetId()
1631	self.data[id][0] = self.FindWindowById(id).GetValue()
1632
1633	def OnOk(self,event):
1634	parent = self.GetParent()
1635	parent.Raise()
1636	self.EndModal(wx.ID_OK)
1637
1638	def OnCancel(self,event):
1639	parent = self.GetParent()
1640	parent.Raise()
1641	self.EndModal(wx.ID_CANCEL)
1642
1643	def GetData(self):
1644	return self.data
1645
1646	class SumDialog(wx.Dialog):
1647	'Allows user to supply scale factor(s) when summing data'
1648	def __init__(self,parent,title,text,dataType,data):
1649	wx.Dialog.__init__(self,parent,-1,title,
1650	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1651	self.data = data
1652	panel = wx.Panel(self)
1653	mainSizer = wx.BoxSizer(wx.VERTICAL)
1654	topLabl = wx.StaticText(panel,-1,text)
1655	mainSizer.Add((10,10),1)
1656	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1657	mainSizer.Add((10,10),1)
1658	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1659	for id,item in enumerate(self.data[:-1]):
1660	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1661	name.SetEditable(False)
1662	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1663	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1664	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1665	dataGridSizer.Add(scale,0,wx.LEFT,10)
1666	dataGridSizer.Add(name,0,wx.RIGHT,10)
1667	if dataType:
1668	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1669	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1670	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1671	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1672	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1673	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1674	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1675	OkBtn = wx.Button(panel,-1,"Ok")
1676	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1677	cancelBtn = wx.Button(panel,-1,"Cancel")
1678	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1679	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1680	btnSizer.Add((20,20),1)
1681	btnSizer.Add(OkBtn)
1682	btnSizer.Add((20,20),1)
1683	btnSizer.Add(cancelBtn)
1684	btnSizer.Add((20,20),1)
1685
1686	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1687	panel.SetSizer(mainSizer)
1688	panel.Fit()
1689	self.Fit()
1690
1691	def OnScaleChange(self,event):
1692	id = event.GetId()
1693	value = self.FindWindowById(id).GetValue()
1694	try:
1695	self.data[id][0] = float(value)
1696	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1697	except ValueError:
1698	if value and '-' not in value[0]:
1699	print 'bad input - numbers only'
1700	self.FindWindowById(id).SetValue('0.000')
1701
1702	def OnNameChange(self,event):
1703	self.data[-1] = self.name.GetValue()
1704
1705	def OnOk(self,event):
1706	parent = self.GetParent()
1707	parent.Raise()
1708	self.EndModal(wx.ID_OK)
1709
1710	def OnCancel(self,event):
1711	parent = self.GetParent()
1712	parent.Raise()
1713	self.EndModal(wx.ID_CANCEL)
1714
1715	def GetData(self):
1716	return self.data
1717
1718	class ConstraintDialog(wx.Dialog):
1719	'''Window to edit Constraint values
1720	'''
1721	def __init__(self,parent,title,text,data,separator='*'):
1722	wx.Dialog.__init__(self,parent,-1,title,
1723	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1724	self.data = data
1725	panel = wx.Panel(self)
1726	mainSizer = wx.BoxSizer(wx.VERTICAL)
1727	topLabl = wx.StaticText(panel,-1,text)
1728	mainSizer.Add((10,10),1)
1729	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1730	mainSizer.Add((10,10),1)
1731	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1732	for id,item in enumerate(self.data[:-1]):
1733	lbl = item[1]
1734	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1735	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1736	style=wx.ALIGN_RIGHT)
1737	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1738	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1739	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1740	dataGridSizer.Add(name,0,wx.LEFT,10)
1741	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1742	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1743	OkBtn = wx.Button(panel,-1,"Ok")
1744	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1745	cancelBtn = wx.Button(panel,-1,"Cancel")
1746	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1747	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1748	btnSizer.Add((20,20),1)
1749	btnSizer.Add(OkBtn)
1750	btnSizer.Add((20,20),1)
1751	btnSizer.Add(cancelBtn)
1752	btnSizer.Add((20,20),1)
1753
1754	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1755	panel.SetSizer(mainSizer)
1756	panel.Fit()
1757	self.Fit()
1758	self.CenterOnParent()
1759
1760	def OnNameChange(self,event):
1761	self.data[-1] = self.name.GetValue()
1762
1763	def OnScaleChange(self,event):
1764	id = event.GetId()
1765	value = self.FindWindowById(id).GetValue()
1766	try:
1767	self.data[id][0] = float(value)
1768	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1769	except ValueError:
1770	if value and '-' not in value[0]:
1771	print 'bad input - numbers only'
1772	self.FindWindowById(id).SetValue('0.000')
1773
1774	def OnOk(self,event):
1775	parent = self.GetParent()
1776	parent.Raise()
1777	self.EndModal(wx.ID_OK)
1778
1779	def OnCancel(self,event):
1780	parent = self.GetParent()
1781	parent.Raise()
1782	self.EndModal(wx.ID_CANCEL)
1783
1784	def GetData(self):
1785	return self.data
1786
1787	def OnPwdrSum(self,event):
1788	'Sum together powder data(?)'
1789	TextList = []
1790	DataList = []
1791	SumList = []
1792	Names = []
1793	Inst = None
1794	SumItemList = []
1795	Comments = ['Sum equals: \n']
1796	if self.PatternTree.GetCount():
1797	item, cookie = self.PatternTree.GetFirstChild(self.root)
1798	while item:
1799	name = self.PatternTree.GetItemText(item)
1800	Names.append(name)
1801	if 'PWDR' in name:
1802	TextList.append([0.0,name])
1803	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1804	if not Inst:
1805	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1806	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1807	if len(TextList) < 2:
1808	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1809	return
1810	TextList.append('default_sum_name')
1811	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1812	try:
1813	if dlg.ShowModal() == wx.ID_OK:
1814	lenX = 0
1815	Xminmax = [0,0]
1816	Xsum = []
1817	Ysum = []
1818	Vsum = []
1819	result = dlg.GetData()
1820	for i,item in enumerate(result[:-1]):
1821	scale,name = item
1822	data = DataList[i]
1823	if scale:
1824	Comments.append("%10.3f %s" % (scale,' * '+name))
1825	x,y,w,yc,yb,yd = data #numpy arrays!
1826	v = 1./w
1827	if lenX:
1828	if lenX != len(x):
1829	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1830	'\nExpected:'+str(lenX)+ \
1831	'\nFound: '+str(len(x))+'\nfor '+name)
1832	return
1833	else:
1834	lenX = len(x)
1835	if Xminmax[1]:
1836	if Xminmax != [x[0],x[-1]]:
1837	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1838	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1839	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1840	return
1841	else:
1842	for j,yi in enumerate(y):
1843	Ysum[j] += scale*yi
1844	Vsum[j] += abs(scale)*v[j]
1845	else:
1846	Xminmax = [x[0],x[-1]]
1847	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1848	for j,yi in enumerate(y):
1849	Xsum.append(x[j])
1850	Ysum.append(scale*yi)
1851	Vsum.append(abs(scale*v[j]))
1852	Wsum = 1./np.array(Vsum)
1853	outname = 'PWDR '+result[-1]
1854	Id = 0
1855	if outname in Names:
1856	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1857	try:
1858	if dlg2.ShowModal() == wx.ID_OK:
1859	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1860	self.PatternTree.Delete(Id)
1861	finally:
1862	dlg2.Destroy()
1863	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1864	if Id:
1865	Sample = G2pdG.SetDefaultSample()
1866	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0,'Dummy':False},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1867	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1868	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1869	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1870	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1871	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1872	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1873	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1874	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1875	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1876	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1877	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1878	self.PatternTree.SelectItem(Id)
1879	self.PatternTree.Expand(Id)
1880	finally:
1881	dlg.Destroy()
1882
1883	def OnImageSum(self,event):
1884	'Sum together image data(?)'
1885	TextList = []
1886	DataList = []
1887	SumList = []
1888	Names = []
1889	Inst = []
1890	SumItemList = []
1891	Comments = ['Sum equals: \n']
1892	if self.PatternTree.GetCount():
1893	item, cookie = self.PatternTree.GetFirstChild(self.root)
1894	while item:
1895	name = self.PatternTree.GetItemText(item)
1896	Names.append(name)
1897	if 'IMG' in name:
1898	TextList.append([0.0,name])
1899	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1900	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1901	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1902	if len(TextList) < 2:
1903	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1904	return
1905	TextList.append('default_sum_name')
1906	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1907	try:
1908	if dlg.ShowModal() == wx.ID_OK:
1909	imSize = 0
1910	result = dlg.GetData()
1911	First = True
1912	Found = False
1913	for i,item in enumerate(result[:-1]):
1914	scale,name = item
1915	data = DataList[i]
1916	if scale:
1917	Found = True
1918	Comments.append("%10.3f %s" % (scale,' * '+name))
1919	Npix,imagefile = data
1920	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1921	if First:
1922	newImage = np.zeros_like(image)
1923	First = False
1924	if imSize:
1925	if imSize != Npix:
1926	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1927	'\nExpected:'+str(imSize)+ \
1928	'\nFound: '+str(Npix)+'\nfor '+name)
1929	return
1930	newImage = newImage+scale*image
1931	else:
1932	imSize = Npix
1933	newImage = newImage+scale*image
1934	del(image)
1935	if not Found:
1936	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1937	return
1938
1939	newImage = np.asfarray(newImage,dtype=np.float32)
1940	outname = 'IMG '+result[-1]
1941	Id = 0
1942	if outname in Names:
1943	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1944	try:
1945	if dlg2.ShowModal() == wx.ID_OK:
1946	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1947	finally:
1948	dlg2.Destroy()
1949	else:
1950	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1951	if Id:
1952	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1953	'G2img files (.G2img)\|.G2img',
1954	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1955	if dlg.ShowModal() == wx.ID_OK:
1956	newimagefile = dlg.GetPath()
1957	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1958	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1959	Imax = np.amax(newImage)
1960	Imin = np.amin(newImage)
1961	newImage = []
1962	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1963	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1964	del(newImage)
1965	if self.imageDefault:
1966	Data = copy.copy(self.imageDefault)
1967	Data['showLines'] = True
1968	Data['ring'] = []
1969	Data['rings'] = []
1970	Data['cutoff'] = 10
1971	Data['pixLimit'] = 20
1972	Data['ellipses'] = []
1973	Data['calibrant'] = ''
1974	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1975	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1976	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1977	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1978	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
1979	self.PatternTree.SelectItem(Id)
1980	self.PatternTree.Expand(Id)
1981	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1982	self.Image = self.PickId
1983	finally:
1984	dlg.Destroy()
1985
1986	def OnAddPhase(self,event):
1987	'Add a new, empty phase to the tree. Called by Data/Add Phase menu'
1988	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1989	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1990	else:
1991	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1992	PhaseName = ''
1993	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1994	style=wx.OK)
1995	if dlg.ShowModal() == wx.ID_OK:
1996	PhaseName = dlg.GetValue()
1997	dlg.Destroy()
1998	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1999	E,SGData = G2spc.SpcGroup('P 1')
2000	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
2001
2002	def OnDeletePhase(self,event):
2003	'Delete a phase from the tree. Called by Data/Delete Phase menu'
2004	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
2005	if self.dataFrame:
2006	self.dataFrame.Clear()
2007	TextList = []
2008	DelList = []
2009	DelItemList = []
2010	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2011	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2012	else:
2013	return
2014	if sub:
2015	item, cookie = self.PatternTree.GetFirstChild(sub)
2016	while item:
2017	TextList.append(self.PatternTree.GetItemText(item))
2018	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2019	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
2020	try:
2021	if dlg.ShowModal() == wx.ID_OK:
2022	result = dlg.GetSelections()
2023	for i in result: DelList.append([i,TextList[i]])
2024	item, cookie = self.PatternTree.GetFirstChild(sub)
2025	i = 0
2026	while item:
2027	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
2028	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2029	i += 1
2030	for item in DelItemList:
2031	name = self.PatternTree.GetItemText(item)
2032	self.PatternTree.Delete(item)
2033	self.G2plotNB.Delete(name)
2034	item, cookie = self.PatternTree.GetFirstChild(self.root)
2035	while item:
2036	name = self.PatternTree.GetItemText(item)
2037	if 'PWDR' in name:
2038	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
2039	refList = self.PatternTree.GetItemPyData(Id)
2040	for i,item in DelList:
2041	del(refList[item])
2042	self.PatternTree.SetItemPyData(Id,refList)
2043	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2044	finally:
2045	dlg.Destroy()
2046
2047	def OnRenameData(self,event):
2048	'Renames an existing phase. Called by Data/Rename Phase menu'
2049	name = self.PatternTree.GetItemText(self.PickId)
2050	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
2051	dataType = name[:name.index(' ')+1] #includes the ' '
2052	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
2053	defaultValue=name[name.index(' ')+1:])
2054	try:
2055	if dlg.ShowModal() == wx.ID_OK:
2056	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
2057	finally:
2058	dlg.Destroy()
2059
2060	def GetFileList(self,fileType,skip=None): #potentially useful?
2061	'Appears unused. Note routine of same name in GSASIIpwdGUI'
2062	fileList = []
2063	Source = ''
2064	id, cookie = self.PatternTree.GetFirstChild(self.root)
2065	while id:
2066	name = self.PatternTree.GetItemText(id)
2067	if fileType in name:
2068	if id == skip:
2069	Source = name
2070	else:
2071	fileList.append([False,name,id])
2072	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2073	if skip:
2074	return fileList,Source
2075	else:
2076	return fileList
2077
2078	def OnDataDelete(self, event):
2079	'''Delete one or more histograms from data tree. Called by the
2080	Data/DeleteData menu
2081	'''
2082	TextList = ['All Data']
2083	DelList = []
2084	DelItemList = []
2085	ifPWDR = False
2086	ifIMG = False
2087	ifHKLF = False
2088	ifPDF = False
2089	if self.PatternTree.GetCount():
2090	item, cookie = self.PatternTree.GetFirstChild(self.root)
2091	while item:
2092	name = self.PatternTree.GetItemText(item)
2093	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
2094	if 'PWDR' in name: ifPWDR = True
2095	if 'IMG' in name: ifIMG = True
2096	if 'HKLF' in name: ifHKLF = True
2097	if 'PDF' in name: ifPDF = True
2098	TextList.append(name)
2099	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2100	if ifPWDR: TextList.insert(1,'All PWDR')
2101	if ifIMG: TextList.insert(1,'All IMG')
2102	if ifHKLF: TextList.insert(1,'All HKLF')
2103	if ifPDF: TextList.insert(1,'All PDF')
2104	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
2105	try:
2106	if dlg.ShowModal() == wx.ID_OK:
2107	result = dlg.GetSelections()
2108	for i in result: DelList.append(TextList[i])
2109	if 'All Data' in DelList:
2110	DelList = [item for item in TextList if item[:3] != 'All']
2111	elif 'All PWDR' in DelList:
2112	DelList = [item for item in TextList if item[:4] == 'PWDR']
2113	elif 'All IMG' in DelList:
2114	DelList = [item for item in TextList if item[:3] == 'IMG']
2115	elif 'All HKLF' in DelList:
2116	DelList = [item for item in TextList if item[:4] == 'HKLF']
2117	elif 'All PDF' in DelList:
2118	DelList = [item for item in TextList if item[:3] == 'PDF']
2119	item, cookie = self.PatternTree.GetFirstChild(self.root)
2120	while item:
2121	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
2122	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2123	for item in DelItemList:
2124	self.PatternTree.Delete(item)
2125	self.PickId = 0
2126	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
2127	finally:
2128	dlg.Destroy()
2129
2130	def OnFileOpen(self, event, filename=None):
2131	'''Reads in a GSAS-II .gpx project file in response to the
2132	File/Open Project menu button
2133	'''
2134	result = wx.ID_OK
2135	Id = 0
2136	if self.PatternTree.GetChildrenCount(self.root,False):
2137	if self.dataFrame:
2138	self.dataFrame.Clear()
2139	dlg = wx.MessageDialog(
2140	self,
2141	'Do you want to overwrite the current project? '
2142	'Any unsaved changes will be lost. Press OK to continue.',
2143	'Overwrite?', wx.OK \| wx.CANCEL)
2144	try:
2145	result = dlg.ShowModal()
2146	if result == wx.ID_OK:
2147	self.PatternTree.DeleteChildren(self.root)
2148	self.GSASprojectfile = ''
2149	if self.HKL: self.HKL = []
2150	if self.G2plotNB.plotList:
2151	self.G2plotNB.clear()
2152	finally:
2153	dlg.Destroy()
2154	if result != wx.ID_OK: return
2155
2156	if not filename:
2157	if self.dataDisplay: self.dataDisplay.Destroy()
2158	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
2159	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
2160	try:
2161	if dlg.ShowModal() != wx.ID_OK: return
2162	self.GSASprojectfile = dlg.GetPath()
2163	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2164	self.dirname = dlg.GetDirectory()
2165	finally:
2166	dlg.Destroy()
2167	else:
2168	self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx'
2169	self.dirname = os.path.split(filename)[0]
2170
2171	G2IO.ProjFileOpen(self)
2172	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2173	self.PatternTree.Expand(self.root)
2174	self.HKL = []
2175	item, cookie = self.PatternTree.GetFirstChild(self.root)
2176	while item and not Id:
2177	name = self.PatternTree.GetItemText(item)
2178	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
2179	Id = item
2180	elif name == 'Controls':
2181	data = self.PatternTree.GetItemPyData(item)
2182	if data:
2183	for item in self.Refine: item.Enable(True)
2184	for item in self.SeqRefine: item.Enable(True)
2185	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2186	if Id:
2187	self.PatternTree.SelectItem(Id)
2188	self.CheckNotebook()
2189	os.chdir(self.dirname) # to get Mac/Linux to change directory!
2190
2191	def OnFileClose(self, event):
2192	'''Clears the data tree in response to the
2193	File/Close Project menu button. User is given option to save
2194	the project.
2195	'''
2196	if self.dataFrame:
2197	self.dataFrame.Clear()
2198	self.dataFrame.SetLabel('GSAS-II data display')
2199	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
2200	try:
2201	result = dlg.ShowModal()
2202	if result == wx.ID_OK:
2203	self.OnFileSaveMenu(event)
2204	if result != wx.ID_CANCEL:
2205	self.GSASprojectfile = ''
2206	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
2207	self.PatternTree.DeleteChildren(self.root)
2208	if self.HKL: self.HKL = []
2209	if self.G2plotNB.plotList:
2210	self.G2plotNB.clear()
2211	finally:
2212	dlg.Destroy()
2213
2214	def OnFileSave(self, event):
2215	'''Save the current project in response to the
2216	File/Save Project menu button
2217	'''
2218
2219	if self.GSASprojectfile:
2220	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
2221	G2IO.ProjFileSave(self)
2222	else:
2223	self.OnFileSaveas(event)
2224
2225	def OnFileSaveas(self, event):
2226	'''Save the current project in response to the
2227	File/Save as menu button
2228	'''
2229	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
2230	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2231	try:
2232	if dlg.ShowModal() == wx.ID_OK:
2233	self.GSASprojectfile = dlg.GetPath()
2234	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
2235	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
2236	self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1])
2237	G2IO.ProjFileSave(self)
2238	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
2239	finally:
2240	dlg.Destroy()
2241
2242	def ExitMain(self, event):
2243	'''Called if the main window is closed'''
2244	if self.undofile:
2245	os.remove(self.undofile)
2246	sys.exit()
2247
2248	def OnFileExit(self, event):
2249	'''Called in response to the File/Quit menu button'''
2250	if self.dataFrame:
2251	self.dataFrame.Clear()
2252	self.dataFrame.Destroy()
2253	self.Close()
2254
2255	def OnExportPatterns(self,event):
2256	names = ['All']
2257	exports = []
2258	item, cookie = self.PatternTree.GetFirstChild(self.root)
2259	while item:
2260	name = self.PatternTree.GetItemText(item)
2261	if 'PWDR' in name:
2262	names.append(name)
2263	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2264	if names:
2265	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
2266	if dlg.ShowModal() == wx.ID_OK:
2267	sel = dlg.GetSelections()
2268	if sel[0] == 0:
2269	exports = names[1:]
2270	else:
2271	for x in sel:
2272	exports.append(names[x])
2273	dlg.Destroy()
2274	if exports:
2275	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
2276	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
2277	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2278	try:
2279	if dlg.ShowModal() == wx.ID_OK:
2280	powderfile = dlg.GetPath()
2281	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
2282	if 'fxye' in powderfile:
2283	G2IO.powderFxyeSave(self,exports,powderfile)
2284	else: #just xye
2285	G2IO.powderXyeSave(self,exports,powderfile)
2286	finally:
2287	dlg.Destroy()
2288
2289	def OnExportPeakList(self,event):
2290	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
2291	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2292	try:
2293	if dlg.ShowModal() == wx.ID_OK:
2294	self.peaklistfile = dlg.GetPath()
2295	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2296	file = open(self.peaklistfile,'w')
2297	item, cookie = self.PatternTree.GetFirstChild(self.root)
2298	while item:
2299	name = self.PatternTree.GetItemText(item)
2300	if 'PWDR' in name:
2301	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2302	while item2:
2303	name2 = self.PatternTree.GetItemText(item2)
2304	if name2 == 'Peak List':
2305	peaks = self.PatternTree.GetItemPyData(item2)
2306	file.write("%s \n" % (name+' Peak List'))
2307	for peak in peaks:
2308	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
2309	(peak[0],peak[2],peak[4],peak[6]))
2310	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2311	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2312	file.close()
2313	finally:
2314	dlg.Destroy()
2315
2316	def OnExportHKL(self,event):
2317	dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '',
2318	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
2319	try:
2320	if dlg.ShowModal() == wx.ID_OK:
2321	self.peaklistfile = dlg.GetPath()
2322	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
2323	file = open(self.peaklistfile,'w')
2324	item, cookie = self.PatternTree.GetFirstChild(self.root)
2325	while item:
2326	name = self.PatternTree.GetItemText(item)
2327	if 'PWDR' in name:
2328	item2, cookie2 = self.PatternTree.GetFirstChild(item)
2329	while item2:
2330	name2 = self.PatternTree.GetItemText(item2)
2331	if name2 == 'Reflection Lists':
2332	data = self.PatternTree.GetItemPyData(item2)
2333	phases = data.keys()
2334	for phase in phases:
2335	peaks = data[phase]
2336	file.write("%s %s %s \n" % (name,phase,' Reflection List'))
2337	file.write('%s \n'%(' h k l m d-space 2-theta wid F**2'))
2338	for peak in peaks:
2339	FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg.
2340	file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
2341	(int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
2342	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
2343	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2344	file.close()
2345	finally:
2346	dlg.Destroy()
2347
2348	def OnExportPDF(self,event):
2349	#need S(Q) and G(R) to be saved here - probably best from selection?
2350	names = ['All']
2351	exports = []
2352	item, cookie = self.PatternTree.GetFirstChild(self.root)
2353	while item:
2354	name = self.PatternTree.GetItemText(item)
2355	if 'PDF' in name:
2356	names.append(name)
2357	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2358	if names:
2359	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
2360	if dlg.ShowModal() == wx.ID_OK:
2361	sel = dlg.GetSelections()
2362	if sel[0] == 0:
2363	exports = names[1:]
2364	else:
2365	for x in sel:
2366	exports.append(names[x])
2367	dlg.Destroy()
2368	if exports:
2369	G2IO.PDFSave(self,exports)
2370
2371	def OnMakePDFs(self,event):
2372	'''Calculates PDFs
2373	'''
2374	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2375	TextList = ['All PWDR']
2376	PDFlist = []
2377	Names = []
2378	if self.PatternTree.GetCount():
2379	id, cookie = self.PatternTree.GetFirstChild(self.root)
2380	while id:
2381	name = self.PatternTree.GetItemText(id)
2382	Names.append(name)
2383	if 'PWDR' in name:
2384	TextList.append(name)
2385	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2386	if len(TextList) == 1:
2387	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2388	return
2389	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2390	try:
2391	if dlg.ShowModal() == wx.ID_OK:
2392	result = dlg.GetSelections()
2393	for i in result: PDFlist.append(TextList[i])
2394	if 0 in result:
2395	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2396	for item in PDFlist:
2397	PWDRname = item[4:]
2398	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2399	Data = {
2400	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2401	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2402	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2403	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2404	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2405	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2406	'Lorch':True,}
2407	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2408	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2409	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2410	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2411	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2412	for item in self.ExportPDF: item.Enable(True)
2413	finally:
2414	dlg.Destroy()
2415
2416	def GetPWDRdatafromTree(self,PWDRname):
2417	''' Returns powder data from GSASII tree
2418
2419	:param str PWDRname: a powder histogram name as obtained from
2420	:meth:`GSASIIstruct.GetHistogramNames`
2421
2422	:returns: PWDRdata = powder data dictionary with
2423	Powder data arrays, Limits, Instrument Parameters,
2424	Sample Parameters
2425	'''
2426	PWDRdata = {}
2427	try:
2428	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2429	except ValueError:
2430	PWDRdata['wtFactor'] = 1.0
2431	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2432	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2433	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2434	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2435	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2436	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2437	if 'ranId' not in PWDRdata['Sample Parameters']:
2438	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
2439	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
2440	return PWDRdata
2441
2442	def GetHKLFdatafromTree(self,HKLFname):
2443	''' Returns single crystal data from GSASII tree
2444
2445	:param str HKLFname: a single crystal histogram name as obtained
2446	from
2447	:meth:`GSASIIstruct.GetHistogramNames`
2448
2449	:returns: HKLFdata = single crystal data list of reflections
2450
2451	'''
2452	HKLFdata = {}
2453	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2454	# try:
2455	# HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2456	# except ValueError:
2457	# HKLFdata['wtFactor'] = 1.0
2458	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2459	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2460	return HKLFdata
2461
2462	def GetPhaseData(self):
2463	'''Returns a list of defined phases. Used only in GSASIIgrid
2464	Note routine :meth:`GSASIIstruct.GetPhaseData` also exists.
2465	'''
2466	phaseData = {}
2467	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2468	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2469	else:
2470	print 'no phases to be refined'
2471	return
2472	if sub:
2473	item, cookie = self.PatternTree.GetFirstChild(sub)
2474	while item:
2475	phaseName = self.PatternTree.GetItemText(item)
2476	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2477	if 'ranId' not in phaseData[phaseName]:
2478	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2479	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2480	return phaseData
2481
2482	def GetUsedHistogramsAndPhasesfromTree(self):
2483	''' Returns all histograms that are found in any phase
2484	and any phase that uses a histogram
2485	:returns: two dicts:
2486
2487	* Histograms = dictionary of histograms as {name:data,...}
2488	* Phases = dictionary of phases that use histograms
2489	'''
2490	phaseData = self.GetPhaseData()
2491	if not phaseData:
2492	return {},{}
2493	Histograms = {}
2494	Phases = {}
2495	for phase in phaseData:
2496	Phase = phaseData[phase]
2497	if Phase['Histograms']:
2498	if phase not in Phases:
2499	Phases[phase] = Phase
2500	for hist in Phase['Histograms']:
2501	if hist not in Histograms:
2502	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2503	if 'PWDR' in hist[:4]:
2504	Histograms[hist] = self.GetPWDRdatafromTree(item)
2505	elif 'HKLF' in hist[:4]:
2506	Histograms[hist] = self.GetHKLFdatafromTree(item)
2507	#future restraint, etc. histograms here
2508	return Histograms,Phases
2509
2510	class ViewParmDialog(wx.Dialog):
2511	'''Window to show all parameters in the refinement.
2512	Called from :meth:`OnViewLSParms`
2513	'''
2514	def __init__(self,parent,title,parmDict):
2515	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2516	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2517	panel = wx.Panel(self,size=(300,430))
2518	parmNames = parmDict.keys()
2519	parmNames.sort()
2520	parmText = ' p:h:Parameter refine? value\n'
2521	for name in parmNames:
2522	parmData = parmDict[name]
2523	try:
2524	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2525	except TypeError:
2526	pass
2527	parmTable = wx.TextCtrl(panel,-1,parmText,
2528	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2529	mainSizer = wx.BoxSizer(wx.VERTICAL)
2530	mainSizer.Add(parmTable)
2531	panel.SetSizer(mainSizer)
2532
2533	def OnViewLSParms(self,event):
2534	'''Displays a window showing all parameters in the refinement.
2535	Called from the Calculate/View LS Parms menu.
2536	'''
2537	parmDict = {}
2538	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2539	for phase in Phases:
2540	if 'pId' not in Phases[phase]:
2541	self.ErrorDialog('View parameter error','You must run least squares at least once')
2542	return
2543	rigidbodyDict = self.PatternTree.GetItemPyData(
2544	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
2545	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
2546	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
2547	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
2548	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
2549	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
2550	varyList = rbVary+phaseVary+hapVary+histVary
2551	parmDict.update(rbDict)
2552	parmDict.update(phaseDict)
2553	parmDict.update(hapDict)
2554	parmDict.update(histDict)
2555	for parm in parmDict:
2556	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2557	'Omega','Chi','Phi','nDebye','nPeaks']:
2558	parmDict[parm] = [parmDict[parm],' ']
2559	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2560	parmDict[parm] = [parmDict[parm],' ']
2561	elif parm in varyList:
2562	parmDict[parm] = [parmDict[parm],'True']
2563	else:
2564	parmDict[parm] = [parmDict[parm],'False']
2565	parmDict[' Num refined'] = [len(varyList),'']
2566	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2567	try:
2568	if dlg.ShowModal() == wx.ID_OK:
2569	print 'do something with changes?? - No!'
2570	finally:
2571	dlg.Destroy()
2572
2573	def OnRefine(self,event):
2574	'''Perform a refinement.
2575	Called from the Calculate/Refine menu.
2576	'''
2577	self.OnFileSave(event)
2578	# check that constraints are OK here
2579	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
2580	if errmsg:
2581	print('Error in constraints:\n'+errmsg+
2582	'\nRefinement not possible')
2583	self.ErrorDialog('Constraint Error',
2584	'Error in constraints:\n'+errmsg+
2585	'\nRefinement not possible')
2586	return
2587	if warnmsg:
2588	print('Conflict between refinment flag settings and constraints:\n'+
2589	warnmsg+'\nRefinement not possible')
2590	self.ErrorDialog('Refinement Flag Error',
2591	'Conflict between refinment flag settings and constraints:\n'+
2592	warnmsg+
2593	'\nRefinement not possible')
2594	return
2595	#works - but it'd be better if it could restore plots
2596	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2597	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2598	screenSize = wx.ClientDisplayRect()
2599	Size = dlg.GetSize()
2600	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2601	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2602	dlg.SetSize(Size)
2603	Rw = 100.00
2604	try:
2605	Rw = G2stMn.Refine(self.GSASprojectfile,dlg)
2606	finally:
2607	dlg.Destroy()
2608	oldId = self.PatternTree.GetSelection()
2609	oldName = self.PatternTree.GetItemText(oldId)
2610	parentId = self.PatternTree.GetItemParent(oldId)
2611	parentName = ''
2612	if parentId:
2613	parentName = self.PatternTree.GetItemText(parentId)
2614	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2615	try:
2616	if dlg.ShowModal() == wx.ID_OK:
2617	Id = 0
2618	self.PatternTree.DeleteChildren(self.root)
2619	if self.HKL: self.HKL = []
2620	if self.G2plotNB.plotList:
2621	self.G2plotNB.clear()
2622	G2IO.ProjFileOpen(self)
2623	item, cookie = self.PatternTree.GetFirstChild(self.root)
2624	while item and not Id:
2625	name = self.PatternTree.GetItemText(item)
2626	if name[:4] in ['PWDR','HKLF']:
2627	Id = item
2628	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2629	if parentName:
2630	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2631	if parentId:
2632	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2633	else:
2634	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2635	self.PatternTree.SelectItem(itemId)
2636	elif Id:
2637	self.PatternTree.SelectItem(Id)
2638	finally:
2639	dlg.Destroy()
2640
2641	def OnSeqRefine(self,event):
2642	'''Perform a sequential refinement.
2643	Called from the Calculate/Sequential refine menu.
2644	'''
2645	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2646	if not Id:
2647	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2648	self.PatternTree.SetItemPyData(Id,{})
2649	self.OnFileSave(event)
2650	# check that constraints are OK here
2651	errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile)
2652	if errmsg:
2653	print('Error in constraints:\n'+errmsg+
2654	'\nRefinement not possible')
2655	self.ErrorDialog('Constraint Error',
2656	'Error in constraints:\n'+errmsg+
2657	'\nRefinement not possible')
2658	return
2659	if warnmsg:
2660	print('Conflict between refinment flag settings and constraints:\n'+
2661	warnmsg+'\nRefinement not possible')
2662	self.ErrorDialog('Refinement Flag Error',
2663	'Conflict between refinment flag settings and constraints:\n'+
2664	warnmsg+'\nRefinement not possible')
2665	return
2666	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2667	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2668	screenSize = wx.ClientDisplayRect()
2669	Size = dlg.GetSize()
2670	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2671	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2672	dlg.SetSize(Size)
2673	try:
2674	G2stMn.SeqRefine(self.GSASprojectfile,dlg)
2675	finally:
2676	dlg.Destroy()
2677	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2678	try:
2679	if dlg.ShowModal() == wx.ID_OK:
2680	Id = 0
2681	self.PatternTree.DeleteChildren(self.root)
2682	if self.HKL: self.HKL = []
2683	if self.G2plotNB.plotList:
2684	self.G2plotNB.clear()
2685	G2IO.ProjFileOpen(self)
2686	item, cookie = self.PatternTree.GetFirstChild(self.root)
2687	while item and not Id:
2688	name = self.PatternTree.GetItemText(item)
2689	if name[:4] in ['PWDR','HKLF']:
2690	Id = item
2691	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2692	if Id:
2693	self.PatternTree.SelectItem(Id)
2694	finally:
2695	dlg.Destroy()
2696
2697	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2698	'Display an error message'
2699	result = None
2700	if parent is None:
2701	dlg = wx.MessageDialog(self, message, title, wtype)
2702	else:
2703	dlg = wx.MessageDialog(parent, message, title, wtype)
2704	dlg.CenterOnParent() # not working on Mac
2705	try:
2706	result = dlg.ShowModal()
2707	finally:
2708	dlg.Destroy()
2709	return result
2710
2711	class GSASIImain(wx.App):
2712	'''Defines a wxApp for GSAS-II
2713
2714	Creates a wx frame (self.main) which contains the display of the
2715	data tree.
2716	'''
2717	def OnInit(self):
2718	'''Called automatically when the app is created.'''
2719	self.main = GSASII(None)
2720	self.main.Show()
2721	self.SetTopWindow(self.main)
2722	return True
2723	def MacOpenFile(self, filename):
2724	'''Called on Mac every time a file is dropped on the app when it is running,
2725	treat this like a File/Open project menu action.
2726	Should be ignored on other platforms
2727	'''
2728	self.main.OnFileOpen(None,filename)
2729
2730	def main():
2731	'''Start up the GSAS-II application'''
2732	#application = GSASIImain() # don't redirect output, someday we
2733	# may want to do this if we can
2734	application = GSASIImain(0)
2735	if wxInspector: wxeye.InspectionTool().Show()
2736
2737	#application.main.OnRefine(None)
2738	application.MainLoop()
2739
2740	if __name__ == '__main__':
2741	main() # start the GUI

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