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source: trunk/GSASII.py @ 641

Last change on this file since 641 was 641, checked in by toby, 13 years ago
add support for zipped data and zip up largest exercise files
Property svn:keywords set to `Date Author Revision URL Id`
File size: 103.2 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2012-05-30 03:23:48 +0000 (Wed, 30 May 2012) $
6	# $Author: toby $
7	# $Revision: 641 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 641 2012-05-30 03:23:48Z toby $
10	########### SVN repository information ###################
11
12	import os
13	#import os.path as ospath
14	import sys
15	import math
16	import copy
17	#import cPickle
18	import time
19	import copy
20	import glob
21	import imp
22	import inspect
23	import numpy as np
24	import scipy as sp
25	import wx
26	import matplotlib as mpl
27	import wx.lib.inspection as wxeye
28	try:
29	import OpenGL as ogl
30	except ImportError:
31	print('*******************************************************')
32	print('PyOpenGL is missing from your python installation')
33	print(' - we will try to install it')
34	print('*******************************************************')
35	def install_with_easyinstall(package):
36	try:
37	print "trying a system-wide PyOpenGl install"
38	easy_install.main(['-f',os.path.split(__file__)[0],package])
39	return
40	except:
41	pass
42	try:
43	print "trying a user level PyOpenGl install"
44	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
45	return
46	except:
47	print "Install of '+package+' failed. Please report this information:"
48	import traceback
49	print traceback.format_exc()
50	sys.exit()
51	from setuptools.command import easy_install
52	install_with_easyinstall('PyOpenGl')
53	print('*******************************************************')
54	print('OpenGL has been installed. Please restart GSAS-II')
55	print('*******************************************************')
56	sys.exit()
57
58	# load the GSAS routines
59	import GSASIIpath
60	import GSASIIIO as G2IO
61	import GSASIIgrid as G2gd
62	import GSASIIplot as G2plt
63	import GSASIIpwdGUI as G2pdG
64	import GSASIIspc as G2spc
65	import GSASIIstruct as G2str
66	import GSASIImapvars as G2mv
67	import GSASIIsolve as G2sol
68
69	#wx inspector - use as needed
70	wxInspector = False
71
72	# print versions
73	print "Available python module versions for GSASII:"
74	print "python: ",sys.version[:5]
75	print "wxpython: ",wx.__version__
76	print "matplotlib: ",mpl.__version__
77	print "numpy: ",np.__version__
78	print "scipy: ",sp.__version__
79	print "OpenGL: ",ogl.__version__
80	try:
81	import mkl
82	print "Max threads ",mkl.get_max_threads()
83	except:
84	pass
85	# print "MKL module not present"
86	__version__ = '0.2.0'
87	G2gd.__version__ = __version__
88	print "This is GSAS-II version: ",__version__
89
90	# useful degree trig functions
91	sind = lambda x: math.sin(x*math.pi/180.)
92	cosd = lambda x: math.cos(x*math.pi/180.)
93	tand = lambda x: math.tan(x*math.pi/180.)
94	asind = lambda x: 180.*math.asin(x)/math.pi
95	acosd = lambda x: 180.*math.acos(x)/math.pi
96	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
97
98	def create(parent):
99	return GSASII(parent)
100
101	[wxID_PATTERNTREE,
102	] = [wx.NewId() for _init_ctrls in range(1)]
103
104	[wxID_FILECLOSE, wxID_FILEEXIT, wxID_FILEOPEN, wxID_FILESAVE, wxID_FILESAVEAS,
105	wxID_REFINE, wxID_MAKEPDFS, wxID_VIEWLSPARMS, wxID_SEQREFINE,
106	] = [wx.NewId() for _init_coll_File_Items in range(9)]
107
108	[wxID_PWDRREAD,wxID_SNGLREAD,wxID_ADDPHASE,wxID_DELETEPHASE,
109	wxID_DATADELETE,wxID_READPEAKS,wxID_PWDSUM,wxID_IMGREAD,
110	wxID_IMSUM, wxID_DATARENAME,
111	] = [wx.NewId() for _init_coll_Data_Items in range(10)]
112
113	[wxID_EXPORT, wxID_EXPORTPATTERN, wxID_EXPORTHKL, wxID_EXPORTPHASE,
114	wxID_EXPORTCIF, wxID_EXPORTPEAKLIST, wxID_EXPORTPDF,
115	] = [wx.NewId() for _init_coll_Export_Items in range(7)]
116
117	class GSASII(wx.Frame):
118
119	def _init_coll_GSASIIMenu_Menus(self, parent):
120	parent.Append(menu=self.File, title='File')
121	parent.Append(menu=self.Data, title='Data')
122	parent.Append(menu=self.Calculate, title='Calculate')
123	parent.Append(menu=self.Import, title='Import')
124	parent.Append(menu=self.Export, title='Export')
125	self.HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
126	morehelpitems=[('&Tutorials','Tutorials')])
127	parent.Append(menu=self.HelpMenu,title='&Help')
128
129	def _init_coll_File_Items(self, parent):
130	parent.Append(help='Open a gsasii project file (*.gpx)', id=wxID_FILEOPEN,
131	kind=wx.ITEM_NORMAL,text='Open project...')
132	parent.Append(help='Save project to old file', id=wxID_FILESAVE,
133	kind=wx.ITEM_NORMAL,text='Save project')
134	parent.Append(help='Save project to new file', id=wxID_FILESAVEAS,
135	kind=wx.ITEM_NORMAL,text='Save As...')
136	parent.Append(help='Close project, saving is optional', id=wxID_FILECLOSE,
137	kind=wx.ITEM_NORMAL,text='Close project')
138	parent.Append(help='Exit from gsasii', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL,
139	text='Exit')
140	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=wxID_FILEOPEN)
141	self.Bind(wx.EVT_MENU, self.OnFileSave, id=wxID_FILESAVE)
142	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=wxID_FILESAVEAS)
143	self.Bind(wx.EVT_MENU, self.OnFileClose, id=wxID_FILECLOSE)
144	self.Bind(wx.EVT_MENU, self.OnFileExit, id=wxID_FILEEXIT)
145
146	def _init_coll_Data_Items(self,parent):
147	# parent.Append(help='', id=wxID_PWDRREAD, kind=wx.ITEM_NORMAL,
148	# text='Read powder data...')
149	parent.Append(help='',id=wxID_IMGREAD, kind=wx.ITEM_NORMAL,
150	text='Read image data...')
151	parent.Append(help='',id=wxID_READPEAKS, kind=wx.ITEM_NORMAL,
152	text='Read Powder Pattern Peaks...')
153	# parent.Append(help='', id=wxID_SNGLREAD, kind=wx.ITEM_NORMAL,
154	# text='Read single crystal data...')
155	parent.Append(help='', id=wxID_PWDSUM, kind=wx.ITEM_NORMAL,
156	text='Sum powder data')
157	parent.Append(help='',id=wxID_IMSUM, kind=wx.ITEM_NORMAL,
158	text='Sum image data')
159	parent.Append(help='', id=wxID_ADDPHASE, kind=wx.ITEM_NORMAL,
160	text='Add phase')
161	parent.Append(help='', id=wxID_DELETEPHASE, kind=wx.ITEM_NORMAL,
162	text='Delete phase')
163	parent.Append(help='', id=wxID_DATARENAME, kind=wx.ITEM_NORMAL,
164	text='Rename data')
165	parent.Append(help='', id=wxID_DATADELETE, kind=wx.ITEM_NORMAL,
166	text='Delete data')
167	self.Bind(wx.EVT_MENU, self.OnPwdrRead, id=wxID_PWDRREAD)
168	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=wxID_PWDSUM)
169	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=wxID_READPEAKS)
170	self.Bind(wx.EVT_MENU, self.OnImageRead, id=wxID_IMGREAD)
171	self.Bind(wx.EVT_MENU, self.OnImageSum, id=wxID_IMSUM)
172	# self.Bind(wx.EVT_MENU, self.OnSnglRead, id=wxID_SNGLREAD)
173	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=wxID_ADDPHASE)
174	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=wxID_DELETEPHASE)
175	self.Bind(wx.EVT_MENU, self.OnRenameData, id=wxID_DATARENAME)
176	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=wxID_DATADELETE)
177
178	def _init_coll_Calculate_Items(self,parent):
179	self.MakePDF = parent.Append(help='Make new PDFs from selected powder patterns',
180	id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs')
181	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS)
182	self.ViewLSParms = parent.Append(help='View least squares parameters',
183	id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms')
184	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS)
185	self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL,
186	text='Refine')
187	self.Refine.Enable(False)
188	self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE)
189	self.SeqRefine = parent.Append(help='', id=wxID_SEQREFINE, kind=wx.ITEM_NORMAL,
190	text='Sequental refine')
191	self.SeqRefine.Enable(False)
192	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=wxID_SEQREFINE)
193
194	def _init_Import_routines(self,parent,prefix,readerlist,errprefix):
195	'''import all the import readers matching the prefix
196	'''
197	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
198	#pathlist = sys.path[:]
199	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
200	path2GSAS2 = os.path.join(
201	os.path.dirname(os.path.realpath(__file__)), # location of this file
202	'imports')
203	pathlist = sys.path[:]
204	if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
205
206	filelist = []
207	for path in pathlist:
208	for filename in glob.iglob(os.path.join(
209	path,
210	"G2"+prefix+"*.py")):
211	filelist.append(filename)
212	#print 'debug: found',filename
213	filelist = sorted(list(set(filelist))) # remove duplicates
214	for filename in filelist:
215	path,rootname = os.path.split(filename)
216	pkg = os.path.splitext(rootname)[0]
217	try:
218	fp = None
219	fp, fppath,desc = imp.find_module(pkg,[path,])
220	pkg = imp.load_module(pkg,fp,fppath,desc)
221	for clss in inspect.getmembers(pkg): # find classes defined in package
222	if clss[0].startswith('_'): continue
223	if inspect.isclass(clss[1]):
224	# check if we have the required methods
225	for m in 'Reader','ExtensionValidator','ContentsValidator':
226	if not hasattr(clss[1],m): break
227	if not callable(getattr(clss[1],m)): break
228	else:
229	reader = clss[1]() # create an import instance
230	readerlist.append(reader)
231	except AttributeError:
232	print 'Import_'+errprefix+': Attribute Error'+str(filename)
233	pass
234	except ImportError:
235	print 'Import_'+errprefix+': Error importing file'+str(filename)
236	pass
237	finally:
238	if fp: fp.close()
239
240	def OnImportGeneric(self,reader,readerlist,label,multiple=False):
241	'''Call the requested import reader or all of the appropriate
242	import readers in response to a menu item
243	'''
244	self.lastimport = ''
245	self.zipfile = None
246	if reader is None:
247	multiple = False
248	#print "use all formats"
249	choices = "any file (.)\|."
250	choices += "\|zip archive (.zip)\|*.zip"
251	extdict = {}
252	# compile a list of allowed extensions
253	for rd in readerlist:
254	fmt = rd.formatName
255	for extn in rd.extensionlist:
256	if not extdict.get(extn): extdict[extn] = []
257	extdict[extn] += [fmt,]
258	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
259	fmt = ''
260	for f in extdict[extn]:
261	if fmt != "": fmt += ', '
262	fmt += f
263	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
264	else:
265	readerlist = [reader,]
266	# compile a list of allowed extensions
267	choices = reader.formatName + " file ("
268	w = ""
269	for extn in reader.extensionlist:
270	if w != "": w += ";"
271	w += "*" + extn
272	choices += w + ")\|" + w
273	choices += "\|zip archive (.zip)\|*.zip"
274	if not reader.strictExtension:
275	choices += "\|any file (.)\|."
276	# get the file(s)
277	if multiple:
278	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
279	else:
280	mode = style=wx.OPEN \| wx.CHANGE_DIR
281	dlg = wx.FileDialog(
282	self, message="Choose "+label+" input file",
283	#defaultDir=os.getcwd(),
284	defaultFile="",
285	wildcard=choices, style=mode
286	)
287	try:
288	if dlg.ShowModal() == wx.ID_OK:
289	if multiple:
290	filelist = dlg.GetPaths()
291	if len(filelist) == 0: return []
292	else:
293	filename = dlg.GetPath()
294	filelist = [filename,]
295	else: # cancel was pressed
296	return []
297	finally:
298	dlg.Destroy()
299	rd_list = []
300	for filename in filelist:
301	# is this a zip file?
302	if os.path.splitext(filename)[1].lower() == '.zip':
303	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
304	if extractedfile is None: continue # error or Cancel
305	if extractedfile != filename:
306	filename,self.zipfile = extractedfile,filename # now use the file that was created
307	# set what formats are compatible with this file
308	primaryReaders = []
309	secondaryReaders = []
310	for reader in readerlist:
311	flag = reader.ExtensionValidator(filename)
312	if flag is None:
313	secondaryReaders.append(reader)
314	elif flag:
315	primaryReaders.append(reader)
316	if len(secondaryReaders) + len(primaryReaders) == 0:
317	self.ErrorDialog('No Format','No matching format for file '+filename)
318	return []
319
320	fp = None
321	msg = ''
322	try:
323	fp = open(filename,'Ur')
324	if len(filelist) == 1:
325	# confirm we have the right file
326	rdmsg = 'File '+str(filename)+' begins:\n\n'
327	for i in range(3):
328	rdmsg += fp.readline()
329	rdmsg += '\n\nDo you want to read this file?'
330	if not all([ord(c) < 128 for c in rdmsg]): # show only if ASCII
331	rdmsg = 'File '+str(
332	filename)+' is a binary file. Do you want to read this file?'
333	result = wx.ID_NO
334	# it would be better to use something that
335	# would resize better, but this will do for now
336	dlg = wx.MessageDialog(
337	self, rdmsg,
338	'Is this the file you want?',
339	wx.YES_NO \| wx.ICON_QUESTION,
340	)
341	dlg.SetSize((700,300)) # does not resize on Mac
342	try:
343	result = dlg.ShowModal()
344	finally:
345	dlg.Destroy()
346	if result == wx.ID_NO: return []
347
348	self.lastimport = filename
349	# try the file first with Readers that specify the
350	# files extension and later with ones that allow it
351	flag = False
352	for rd in primaryReaders+secondaryReaders:
353	try:
354	fp.seek(0) # rewind
355	if not rd.ContentsValidator(fp): continue # rejected on cursory check
356	repeat = True
357	rdbuffer = {} # create temporary storage for file reader
358	block = 0
359	while repeat:
360	block += 1
361	repeat = False
362	fp.seek(0) # rewind
363	rd.objname = os.path.basename(filename)
364	flag = rd.Reader(filename,fp,self,
365	buffer=rdbuffer,
366	blocknum=block)
367	if flag:
368	rd_list.append(copy.deepcopy(rd)) # success
369	if rd.repeat: repeat = True
370	except:
371	import traceback
372	print traceback.format_exc()
373	msg += '\nError reading file '+filename+' with format '+ rd.formatName
374	#self.ErrorDialog('Read Error',
375	# 'Error reading file '+filename
376	# +' with format '+ rd.formatName)
377	continue
378	if flag: break # success reading
379	else:
380	self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)
381	except:
382	import traceback
383	print traceback.format_exc()
384	self.ErrorDialog('Open Error','Error on open of file '+filename)
385	finally:
386	if fp: fp.close()
387	return rd_list
388
389	def _init_Import_Phase(self,parent):
390	'''import all the G2importphase*.py files that are found in the
391	path and configure the Import Phase menus accordingly
392	'''
393	self.ImportPhaseReaderlist = []
394	self._init_Import_routines(parent,'phase',
395	self.ImportPhaseReaderlist,
396	'Phase')
397	submenu = wx.Menu()
398	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
399	submenu, help='Import phase data')
400	for reader in self.ImportPhaseReaderlist:
401	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
402	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
403	self.ImportMenuId[item.GetId()] = reader
404	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
405	item = submenu.Append(wx.ID_ANY,
406	help='Import phase data, use file to try to determine format',
407	kind=wx.ITEM_NORMAL,
408	text='guess format from file')
409	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
410
411	def OnImportPhase(self,event):
412	# look up which format was requested
413	reqrdr = self.ImportMenuId.get(event.GetId())
414	rdlist = self.OnImportGeneric(reqrdr,
415	self.ImportPhaseReaderlist,
416	'phase')
417	if len(rdlist) == 0: return
418	# for now rdlist is only expected to have one element
419	# but this will allow multiple phases to be imported
420	self.CheckNotebook()
421	for rd in rdlist:
422	dlg = wx.TextEntryDialog( # allow editing of phase name
423	self, 'Enter the name for the new phase',
424	'Edit phase name', rd.Phase['General']['Name'],
425	style=wx.OK)
426	dlg.CenterOnParent()
427	if dlg.ShowModal() == wx.ID_OK:
428	rd.Phase['General']['Name'] = dlg.GetValue()
429	dlg.Destroy()
430	PhaseName = rd.Phase['General']['Name']
431	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
432	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
433	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
434	else:
435	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
436	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
437	self.PatternTree.SetItemPyData(psub,rd.Phase)
438	self.PatternTree.Expand(self.root) # make sure phases are seen
439	self.PatternTree.Expand(sub)
440	self.PatternTree.Expand(psub)
441	return # success
442
443	def _init_Import_Sfact(self,parent):
444	'''import all the G2importsfact*.py files that are found in the
445	path and configure the Import Structure Factor menus accordingly
446	'''
447	self.ImportSfactReaderlist = []
448	self._init_Import_routines(parent,'sfact',
449	self.ImportSfactReaderlist,
450	'Struct_Factor')
451	submenu = wx.Menu()
452	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
453	submenu, help='Import Structure Factor data')
454	for reader in self.ImportSfactReaderlist:
455	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
456	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
457	self.ImportMenuId[item.GetId()] = reader
458	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
459	item = submenu.Append(wx.ID_ANY,
460	help='Import Structure Factor, use file to try to determine format',
461	kind=wx.ITEM_NORMAL,
462	text='guess format from file')
463	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
464
465	def OnImportSfact(self,event):
466	# look up which format was requested
467	reqrdr = self.ImportMenuId.get(event.GetId())
468	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
469	'Structure Factor')
470	if len(rdlist) == 0: return
471	self.CheckNotebook()
472	for rd in rdlist:
473	HistName = rd.objname
474	if len(rdlist) <= 2:
475	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
476	self, 'Enter the name for the new Structure Factor',
477	'Edit Structure Factor name', HistName,
478	style=wx.OK)
479	dlg.CenterOnParent()
480	if dlg.ShowModal() == wx.ID_OK:
481	HistName = dlg.GetValue()
482	dlg.Destroy()
483	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
484	Id = self.PatternTree.AppendItem(parent=self.root,
485	text='HKLF '+HistName)
486	self.PatternTree.SetItemPyData(Id,['HKLF '+HistName,rd.RefList])
487	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
488	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
489	self.PatternTree.SetItemPyData(
490	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
491	rd.Controls)
492	self.PatternTree.SetItemPyData(
493	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
494	self.PatternTree.SelectItem(Id)
495	self.PatternTree.Expand(Id)
496	self.Sngl = Id
497	return # success
498
499	def _init_Import_powder(self,parent):
500	'''import all the G2importpwd*.py files that are found in the
501	path and configure the Import Powder Data menus accordingly
502	'''
503	self.ImportPowderReaderlist = []
504	self._init_Import_routines(parent,'pwd',self.ImportPowderReaderlist,
505	'Powder_Data')
506	submenu = wx.Menu()
507	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
508	submenu, help='Import Powder data')
509	for reader in self.ImportPowderReaderlist:
510	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
511	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
512	self.ImportMenuId[item.GetId()] = reader
513	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
514	item = submenu.Append(wx.ID_ANY,
515	help='Import powder data, use file to try to determine format',
516	kind=wx.ITEM_NORMAL,text='guess format from file')
517	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
518
519	def ReadPowderIparm(self,instfile,bank,databanks,rd):
520	'''Read a GSAS (old) instrument parameter file'''
521	if not os.path.exists(instfile): # no such file
522	return {}
523	try:
524	fp = open(instfile,'Ur')
525	Iparm = {}
526	for S in fp:
527	Iparm[S[:12]] = S[12:-1]
528	except IOError:
529	print('Error reading file:'+str(instfile))
530	finally:
531	fp.close()
532
533	try:
534	ibanks = int(Iparm.get('INS BANK ').strip())
535	except:
536	ibanks = 1
537	if ibanks == 1: # there is only one bank here, return it
538	rd.instbank = 1
539	return Iparm
540	if ibanks != databanks:
541	# number of banks in data and prm file not not agree, need a
542	# choice from a human here
543	choices = []
544	for i in range(1,1+len(ibanks)):
545	choices.append('Bank '+str(i))
546	bank = rd.BlockSelector(
547	choices, self,
548	title='Select an instrument parameter block for '+
549	rd.powderentry[0]+' block '+str(bank)+
550	'\nCancel: Use default settings',
551	header='Block Selector')
552	if bank is None: return {}
553	# pull out requested bank # bank from the data, and change the bank to 1
554	IparmS = {}
555	for key in Iparm:
556	if key[4:6] == " ":
557	IparmS[key] = Iparm[key]
558	elif int(key[4:6].strip()) == bank:
559	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
560	rd.instbank = bank
561	return IparmS
562
563	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
564	'''Open and read an instrument parameter file for a data file
565	for now, just use old GSAS type files, but someday allow other options.
566	Then update SetPowderInstParms to work with that input
567	'''
568	# stuff we might need from the reader
569	filename = rd.powderentry[0]
570	bank = rd.powderentry[2]
571	numbanks = rd.numbanks
572	# is there an instrument parameter file defined for the current data set?
573	if rd.instparm or (lastdatafile == filename and lastIparmfile):
574	if rd.instparm:
575	instfile = os.path.join(os.path.split(filename)[0],
576	rd.instparm)
577	else:
578	# for multiple reads of one data file, reuse the inst parm file
579	instfile = lastIparmfile
580	if os.path.exists(instfile):
581	#print 'debug: try read',instfile
582	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
583	if Iparm:
584	#print 'debug: success'
585	rd.instfile = instfile
586	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
587	return Iparm
588	else:
589	self.ErrorDialog('Open Error',
590	'Error opening instrument parameter file '
591	+str(instfile)
592	+' requested by file '+ filename)
593	# is there an instrument parameter file matching the current file
594	# with extension .inst or .prm? If so read it
595	basename = os.path.splitext(filename)[0]
596	for ext in '.inst','.prm':
597	instfile = basename + ext
598	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
599	if Iparm:
600	#print 'debug: success'
601	rd.instfile = instfile
602	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
603	return Iparm
604	else:
605	print 'debug: open/read failed',instfile
606	pass # fail silently
607
608	# did we read the data file from a zip? If so, look there for a
609	# instrument parameter file
610	if self.zipfile:
611	for ext in '.inst','.prm':
612	instfile = G2IO.ExtractFileFromZip(
613	self.zipfile,
614	selection=os.path.split(basename + ext)[1],
615	parent=self)
616	if instfile is not None and instfile != self.zipfile:
617	print 'debug:',instfile,'created from ',self.zipfile
618	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
619	if Iparm:
620	rd.instfile = instfile
621	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
622	return Iparm
623	else:
624	print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
625	pass # fail silently
626
627	while True: # loop until we get a file that works or we get a cancel
628	instfile = ''
629	dlg = wx.FileDialog(self,
630	'Choose inst parm file for "'
631	+rd.idstring
632	+'" (Cancel for defaults)',
633	'.', '',
634	'GSAS iparm file (.prm)\|.prm\|All files(.)\|.',
635	wx.OPEN\|wx.CHANGE_DIR)
636	if os.path.exists(lastIparmfile):
637	dlg.SetFilename(lastIparmfile)
638	if dlg.ShowModal() == wx.ID_OK:
639	instfile = dlg.GetPath()
640	dlg.Destroy()
641	if not instfile: break
642	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
643	if Iparm:
644	#print 'debug: success with',instfile
645	rd.instfile = instfile
646	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
647	return Iparm
648	else:
649	self.ErrorDialog('Read Error',
650	'Error opening/reading file '+str(instfile))
651
652	# still no success: offer user choice of defaults
653	while True: # loop until we get a choice
654	choices = []
655	head = 'Select from default instrument parameters for '+rd.idstring
656
657	for l in rd.defaultIparm_lbl:
658	choices.append('Defaults for '+l)
659	res = rd.BlockSelector(
660	choices,
661	ParentFrame=self,
662	title=head,
663	header='Select default inst parms',)
664	if res is None: continue
665	rd.instfile = ''
666	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
667	return rd.defaultIparms[res]
668
669	def SetPowderInstParms(self, Iparm, rd):
670	'''extracts values from instrument parameter file and creates
671	the contents of the instrument parameter tree entry
672	'''
673	DataType = Iparm['INS HTYPE '].strip()[0:3] # take 1st 3 chars
674	# override inst values with values read from data file
675	if rd.instdict.get('type'):
676	DataType = rd.instdict.get('type')
677	wave1 = None
678	wave2 = 0.0
679	if rd.instdict.get('wave'):
680	wl = rd.instdict.get('wave')
681	wave1 = wl[0]
682	if len(wl) > 1: wave2 = wl[1]
683	data = [DataType,]
684	if 'C' in DataType:
685	s = Iparm['INS 1 ICONS']
686	if not wave1:
687	wave1 = G2IO.sfloat(s[:10])
688	wave2 = G2IO.sfloat(s[10:20])
689	v = (wave1,wave2,
690	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
691	if not v[1]:
692	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
693	v = (v[0],v[2],v[4])
694	codes = [0,0,0,0]
695	else:
696	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
697	codes = [0,0,0,0,0,0]
698	data.extend(v)
699	v1 = Iparm['INS 1PRCF1 '].split()
700	v = Iparm['INS 1PRCF11'].split()
701	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
702	azm = Iparm.get('INS 1DETAZM')
703	if azm is None: #not in this Iparm file
704	azm = 0.0
705	else:
706	azm = float(azm)
707	v = Iparm['INS 1PRCF12'].split()
708	if v1[0] == 3:
709	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
710	else:
711	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
712	codes.extend([0,0,0,0,0,0,0])
713	return [tuple(data),data,codes,names]
714
715	def OnImportPowder(self,event):
716	'''reads powder data using a variety of formats
717	reads an instrument parameter file for each dataset
718	'''
719	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
720	rdlist = self.OnImportGeneric(reqrdr,
721	self.ImportPowderReaderlist,
722	'Powder Data',multiple=True)
723	if len(rdlist) == 0: return
724	self.CheckNotebook()
725	Iparm = None
726	lastIparmfile = ''
727	lastdatafile = ''
728	for rd in rdlist:
729	# get instrument parameters for each dataset
730	Iparm = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
731	lastIparmfile = rd.instfile
732	lastdatafile = rd.powderentry[0]
733	print 'Read powder data '+str(
734	rd.idstring)+' from file '+str(
735	self.lastimport) + ' with parameters from '+str(
736	rd.instmsg)
737	# data are read, now store them in the tree
738	Id = self.PatternTree.AppendItem(
739	parent=self.root,
740	text='PWDR '+rd.idstring)
741	self.PatternTree.SetItemPyData(Id,[rd.powderentry,rd.powderdata])
742	self.PatternTree.SetItemPyData(
743	self.PatternTree.AppendItem(Id,text='Comments'),
744	rd.comments)
745	Tmin = min(rd.powderdata[0])
746	Tmax = max(rd.powderdata[0])
747	self.PatternTree.SetItemPyData(
748	self.PatternTree.AppendItem(Id,text='Limits'),
749	[(Tmin,Tmax),[Tmin,Tmax]])
750	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
751	self.PatternTree.SetItemPyData(
752	self.PatternTree.AppendItem(Id,text='Background'),
753	[['chebyschev',True,3,1.0,0.0,0.0],
754	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
755	self.PatternTree.SetItemPyData(
756	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
757	self.SetPowderInstParms(Iparm,rd))
758	self.PatternTree.SetItemPyData(
759	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
760	rd.Sample)
761	self.PatternTree.SetItemPyData(
762	self.PatternTree.AppendItem(Id,text='Peak List')
763	,[])
764	self.PatternTree.SetItemPyData(
765	self.PatternTree.AppendItem(Id,text='Index Peak List'),
766	[])
767	self.PatternTree.SetItemPyData(
768	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
769	[])
770	self.PatternTree.SetItemPyData(
771	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
772	{})
773	self.PatternTree.Expand(Id)
774	self.PatternTree.SelectItem(Id)
775	return # success
776
777	def _init_coll_Export_Items(self,parent):
778	self.ExportPattern = parent.Append(help='Select PWDR item to enable',id=wxID_EXPORTPATTERN, kind=wx.ITEM_NORMAL,
779	text='Export Powder Patterns...')
780	self.ExportPeakList = parent.Append(help='',id=wxID_EXPORTPEAKLIST, kind=wx.ITEM_NORMAL,
781	text='Export All Peak Lists...')
782	self.ExportHKL = parent.Append(help='',id=wxID_EXPORTHKL, kind=wx.ITEM_NORMAL,
783	text='Export HKLs...')
784	self.ExportPDF = parent.Append(help='Select PDF item to enable',id=wxID_EXPORTPDF, kind=wx.ITEM_NORMAL,
785	text='Export PDF...')
786	self.ExportPhase = parent.Append(help='',id=wxID_EXPORTPHASE, kind=wx.ITEM_NORMAL,
787	text='Export Phase...')
788	self.ExportCIF = parent.Append(help='',id=wxID_EXPORTCIF, kind=wx.ITEM_NORMAL,
789	text='Export CIF...')
790	self.ExportPattern.Enable(False)
791	self.ExportPeakList.Enable(True)
792	self.ExportHKL.Enable(False)
793	self.ExportPDF.Enable(False)
794	self.ExportPhase.Enable(False)
795	self.ExportCIF.Enable(False)
796	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=wxID_EXPORTPATTERN)
797	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=wxID_EXPORTPEAKLIST)
798	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=wxID_EXPORTHKL)
799	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=wxID_EXPORTPDF)
800	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=wxID_EXPORTPHASE)
801	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=wxID_EXPORTCIF)
802
803	def _init_utils(self):
804	self.GSASIIMenu = wx.MenuBar()
805	self.File = wx.Menu(title='')
806	self.Data = wx.Menu(title='')
807	self.Calculate = wx.Menu(title='')
808	self.Import = wx.Menu(title='')
809	self.Export = wx.Menu(title='')
810
811	self._init_coll_GSASIIMenu_Menus(self.GSASIIMenu)
812	self._init_coll_File_Items(self.File)
813	self._init_coll_Data_Items(self.Data)
814	self._init_coll_Calculate_Items(self.Calculate)
815	self.ImportMenuId = {}
816	self._init_Import_Phase(self.Import)
817	self._init_Import_powder(self.Import)
818	self._init_Import_Sfact(self.Import)
819	self._init_coll_Export_Items(self.Export)
820
821	def _init_ctrls(self, parent):
822	wx.Frame.__init__(self, name='GSASII', parent=parent,
823	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
824	clientSize = wx.ClientDisplayRect()
825	Size = self.GetSize()
826	xPos = clientSize[2]-Size[0]
827	self.SetPosition(wx.Point(xPos,clientSize[1]))
828	self._init_utils()
829	self.SetMenuBar(self.GSASIIMenu)
830	self.Bind(wx.EVT_SIZE, self.OnSize)
831	self.CreateStatusBar()
832	self.mainPanel = wx.Panel(self,-1)
833
834	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
835	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
836	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
837	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
838	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
839	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
840	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
841	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
842	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
843	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
844	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
845	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
846	self.root = self.PatternTree.AddRoot('Loaded Data: ')
847
848	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
849	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
850	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
851	plotFrame.Show()
852
853	self.dataDisplay = None
854
855	def __init__(self, parent):
856	self._init_ctrls(parent)
857	self.Bind(wx.EVT_CLOSE, self.ExitMain)
858	# various defaults
859	self.oldFocus = None
860	self.GSASprojectfile = ''
861	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
862	self.undofile = ''
863	self.TreeItemDelete = False
864	self.Offset = [0.0,0.0]
865	self.delOffset = .02
866	self.refOffset = -100.0
867	self.refDelt = .01
868	self.Weight = False
869	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
870	self.IfPlot = False
871	self.PatternId = 0
872	self.PickId = 0
873	self.PeakTable = []
874	self.LimitsTable = []
875	self.HKL = []
876	self.Lines = []
877	self.itemPicked = None
878	self.dataFrame = None
879	self.Interpolate = 'nearest'
880	self.ContourColor = 'Paired'
881	self.VcovColor = 'RdYlGn'
882	self.Projection = 'equal area'
883	self.logPlot = False
884	self.qPlot = False
885	self.Contour = False
886	self.Legend = False
887	self.SinglePlot = False
888	self.plotView = 0
889	self.Image = 0
890	self.oldImagefile = ''
891	self.ImageZ = []
892	self.Integrate = 0
893	self.imageDefault = {}
894	self.Sngl = 0
895	self.ifGetRing = False
896	self.setPoly = False
897	arg = sys.argv
898	if len(arg) > 1:
899	self.GSASprojectfile = arg[1]
900	self.dirname = os.path.dirname(arg[1])
901	if self.dirname: os.chdir(self.dirname)
902	G2IO.ProjFileOpen(self)
903	self.PatternTree.Expand(self.root)
904	self.Refine.Enable(True)
905	self.SeqRefine.Enable(True)
906
907	def OnSize(self,event):
908	w,h = self.GetClientSizeTuple()
909	self.mainPanel.SetSize(wx.Size(w,h))
910	self.PatternTree.SetSize(wx.Size(w,h))
911
912	def OnPatternTreeSelChanged(self, event):
913	if self.TreeItemDelete:
914	self.TreeItemDelete = False
915	else:
916	pltNum = self.G2plotNB.nb.GetSelection()
917	if pltNum >= 0: #to avoid the startup with no plot!
918	pltPage = self.G2plotNB.nb.GetPage(pltNum)
919	pltPlot = pltPage.figure
920	item = event.GetItem()
921	G2gd.MovePatternTreeToGrid(self,item)
922	if self.oldFocus:
923	self.oldFocus.SetFocus()
924
925	def OnPatternTreeItemCollapsed(self, event):
926	event.Skip()
927
928	def OnPatternTreeItemExpanded(self, event):
929	event.Skip()
930
931	def OnPatternTreeItemDelete(self, event):
932	self.TreeItemDelete = True
933
934	def OnPatternTreeItemActivated(self, event):
935	event.Skip()
936
937	def OnPatternTreeKeyDown(self,event):
938	key = event.GetKeyCode()
939	item = self.PickId
940	if type(item) is int: return # is this the toplevel in tree?
941	if key == wx.WXK_UP:
942	self.oldFocus = wx.Window.FindFocus()
943	self.PatternTree.GetPrevSibling(item)
944	elif key == wx.WXK_DOWN:
945	self.oldFocus = wx.Window.FindFocus()
946	self.PatternTree.GetNextSibling(item)
947
948	def OnPwdrRead(self, event):
949	self.CheckNotebook()
950	dlg = wx.FileDialog(self, 'Choose files', '.', '',
951	'GSAS fxye files (.fxye)\|.fxye\|GSAS fxy files (.fxy)\|.fxy\|Topas xye files (.xye)\|.xye\|All files (.)\|.',
952	wx.OPEN \| wx.MULTIPLE \| wx.CHANGE_DIR)
953	try:
954	if dlg.ShowModal() == wx.ID_OK:
955	filenames = dlg.GetPaths()
956	filenames.sort()
957	for filename in filenames:
958	Data,Iparm,Comments,Temperature = G2IO.SelectPowderData(self, filename) #Data: list of tuples (filename,Pos,Bank)
959	if not Data: #if Data rejected by user - go to next one
960	continue
961	DataType = Iparm['INS HTYPE '] #expect only 4 char string
962	DataType = DataType.strip()[0:3] #just 1st 3 chars
963	wx.BeginBusyCursor()
964	Sample = G2pdG.SetDefaultSample()
965	Sample['Temperature'] = Temperature
966	try:
967	for Item in Data:
968	vals = Item[2].split() #split up the BANK record
969	Id = self.PatternTree.AppendItem(parent=self.root,text='PWDR '+os.path.basename(Item[0])+': '+vals[0]+vals[1])
970	data = G2IO.GetPowderData(filename,Item[1],Item[2],DataType)
971	self.PatternTree.SetItemPyData(Id,[Item,data])
972	'''
973	Each tree item data is a list with:
974	Item: the (filename,Pos,Bank) tuple
975	data: (x,y,w,yc,yb,yd) list of np.arrays from GetPowderData
976	'''
977
978	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
979	Tmin = min(data[0])
980	Tmax = max(data[0])
981	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[(Tmin,Tmax),[Tmin,Tmax]])
982	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
983	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
984
985	data = [DataType,]
986	if 'C' in DataType:
987	s = Iparm['INS 1 ICONS']
988	v = (G2IO.sfloat(s[:10]),G2IO.sfloat(s[10:20]),G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
989	if not v[1]:
990	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
991	v = (v[0],v[2],v[4])
992	codes = [0,0,0,0]
993	Sample['Type'] = 'Debye-Scherrer' #default instrument type
994	else:
995	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
996	codes = [0,0,0,0,0,0]
997	Sample['Type'] = 'Bragg-Brentano' #default instrument type
998	Sample['Shift'] = [0.0,False]
999	Sample['Transparency'] = [0.0,False]
1000	data.extend(v)
1001	v1 = Iparm['INS 1PRCF1 '].split()
1002	v = Iparm['INS 1PRCF11'].split()
1003	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
1004	try:
1005	azm = float(Iparm['INS 1DETAZM'])
1006	except KeyError: #not in this Iparm file
1007	azm = 0.0
1008	v = Iparm['INS 1PRCF12'].split()
1009	if v1[0] == '3':
1010	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3]),azm]) #get LX, LY, S+H/L & azimuth
1011	else:
1012	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
1013	codes.extend([0,0,0,0,0,0,0])
1014	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
1015	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1016	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1017	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1018	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1019	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1020	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
1021	finally:
1022	wx.EndBusyCursor()
1023	self.PatternTree.Expand(Id)
1024	self.PatternTree.SelectItem(Id)
1025
1026	finally:
1027	dlg.Destroy()
1028
1029	def OnReadPowderPeaks(self,event):
1030	Cuka = 1.54052
1031	self.CheckNotebook()
1032	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1033	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1034	try:
1035	if dlg.ShowModal() == wx.ID_OK:
1036	self.HKL = []
1037	self.powderfile = dlg.GetPath()
1038	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1039	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1040	data = ['PKS',Cuka,0.0]
1041	names = ['Type','Lam','Zero']
1042	codes = [0,0]
1043	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
1044	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1045	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1046	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1047	self.PatternTree.Expand(Id)
1048	self.PatternTree.SelectItem(Id)
1049	finally:
1050	dlg.Destroy()
1051
1052	def OnImageRead(self,event):
1053	self.CheckNotebook()
1054	dlg = wx.FileDialog(
1055	self, 'Choose image files', '.', '',
1056	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\|'
1057	'.tif;.tiff;.mar;.avg;.sum;.img;.G2img;*.zip\|'
1058	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1059	'MAR file (.mar)\|.mar\|'
1060	'GE Image (.avg;.sum)\|.avg;.sum\|'
1061	'ADSC Image (.img)\|.img\|'
1062	'GSAS-II Image (.G2img)\|.G2img\|'
1063	'Zip archive (.zip)\|.zip\|'
1064	'All files (.)\|.',
1065	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1066	try:
1067	if dlg.ShowModal() == wx.ID_OK:
1068	imagefiles = dlg.GetPaths()
1069	imagefiles.sort()
1070	for imagefile in imagefiles:
1071	# if a zip file, open and extract
1072	if os.path.splitext(imagefile)[1].lower() == '.zip':
1073	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1074	if extractedfile is not None and extractedfile != imagefile:
1075	imagefile = extractedfile
1076	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1077	if Comments:
1078	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1079	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1080	Imax = np.amax(Image)
1081	Imin = max(0.0,np.amin(Image)) #force positive
1082	if self.imageDefault:
1083	Data = copy.copy(self.imageDefault)
1084	Data['showLines'] = True
1085	Data['ring'] = []
1086	Data['rings'] = []
1087	Data['cutoff'] = 10
1088	Data['pixLimit'] = 20
1089	Data['edgemin'] = 100000000
1090	Data['calibdmin'] = 0.5
1091	Data['calibskip'] = 0
1092	Data['ellipses'] = []
1093	Data['calibrant'] = ''
1094	else:
1095	Data['type'] = 'PWDR'
1096	Data['color'] = 'Paired'
1097	Data['tilt'] = 0.0
1098	Data['rotation'] = 0.0
1099	Data['showLines'] = False
1100	Data['ring'] = []
1101	Data['rings'] = []
1102	Data['cutoff'] = 10
1103	Data['pixLimit'] = 20
1104	Data['calibdmin'] = 0.5
1105	Data['calibskip'] = 0
1106	Data['edgemin'] = 100000000
1107	Data['ellipses'] = []
1108	Data['calibrant'] = ''
1109	Data['IOtth'] = [2.0,5.0]
1110	Data['LRazimuth'] = [135,225]
1111	Data['azmthOff'] = 0.0
1112	Data['outChannels'] = 2500
1113	Data['outAzimuths'] = 1
1114	Data['centerAzm'] = False
1115	Data['fullIntegrate'] = False
1116	Data['setRings'] = False
1117	Data['background image'] = ['',1.0]
1118	Data['setDefault'] = False
1119	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1120	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1121	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1122	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1123	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1124	self.PickId = Id
1125	self.Image = Id
1126	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1127	finally:
1128	dlg.Destroy()
1129
1130	def CheckNotebook(self):
1131	'''Make sure the data tree has the minimally expected controls
1132	(BHT) correct?
1133	'''
1134	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1135	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1136	self.PatternTree.SetItemPyData(sub,[''])
1137	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1138	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1139	self.PatternTree.SetItemPyData(sub,{})
1140	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1141	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1142	self.PatternTree.SetItemPyData(sub,{})
1143	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1144	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1145	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1146	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1147	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1148	self.PatternTree.SetItemPyData(sub,{})
1149
1150
1151	class CopyDialog(wx.Dialog):
1152	def __init__(self,parent,title,text,data):
1153	wx.Dialog.__init__(self,parent,-1,title,
1154	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1155	self.data = data
1156	panel = wx.Panel(self)
1157	mainSizer = wx.BoxSizer(wx.VERTICAL)
1158	topLabl = wx.StaticText(panel,-1,text)
1159	mainSizer.Add((10,10),1)
1160	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1161	mainSizer.Add((10,10),1)
1162	ncols = len(data)/40+1
1163	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1164	for id,item in enumerate(self.data):
1165	ckbox = wx.CheckBox(panel,id,item[1])
1166	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1167	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1168	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1169	OkBtn = wx.Button(panel,-1,"Ok")
1170	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1171	cancelBtn = wx.Button(panel,-1,"Cancel")
1172	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1173	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1174	btnSizer.Add((20,20),1)
1175	btnSizer.Add(OkBtn)
1176	btnSizer.Add((20,20),1)
1177	btnSizer.Add(cancelBtn)
1178	btnSizer.Add((20,20),1)
1179
1180	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1181	panel.SetSizer(mainSizer)
1182	panel.Fit()
1183	self.Fit()
1184
1185	def OnCopyChange(self,event):
1186	id = event.GetId()
1187	self.data[id][0] = self.FindWindowById(id).GetValue()
1188
1189	def OnOk(self,event):
1190	parent = self.GetParent()
1191	parent.Raise()
1192	self.EndModal(wx.ID_OK)
1193	self.Destroy()
1194
1195	def OnCancel(self,event):
1196	parent = self.GetParent()
1197	parent.Raise()
1198	self.EndModal(wx.ID_CANCEL)
1199	self.Destroy()
1200
1201	def GetData(self):
1202	return self.data
1203
1204	class SumDialog(wx.Dialog):
1205	def __init__(self,parent,title,text,dataType,data):
1206	wx.Dialog.__init__(self,parent,-1,title,
1207	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1208	self.data = data
1209	panel = wx.Panel(self)
1210	mainSizer = wx.BoxSizer(wx.VERTICAL)
1211	topLabl = wx.StaticText(panel,-1,text)
1212	mainSizer.Add((10,10),1)
1213	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1214	mainSizer.Add((10,10),1)
1215	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1216	for id,item in enumerate(self.data[:-1]):
1217	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1218	name.SetEditable(False)
1219	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1220	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1221	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1222	dataGridSizer.Add(scale,0,wx.LEFT,10)
1223	dataGridSizer.Add(name,0,wx.RIGHT,10)
1224	if dataType:
1225	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1226	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1227	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1228	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1229	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1230	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1231	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1232	OkBtn = wx.Button(panel,-1,"Ok")
1233	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1234	cancelBtn = wx.Button(panel,-1,"Cancel")
1235	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1236	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1237	btnSizer.Add((20,20),1)
1238	btnSizer.Add(OkBtn)
1239	btnSizer.Add((20,20),1)
1240	btnSizer.Add(cancelBtn)
1241	btnSizer.Add((20,20),1)
1242
1243	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1244	panel.SetSizer(mainSizer)
1245	panel.Fit()
1246	self.Fit()
1247
1248	class ConstraintDialog(wx.Dialog):
1249	'''Window to edit Constraint values
1250	'''
1251	def __init__(self,parent,title,text,data,separator='*'):
1252	wx.Dialog.__init__(self,parent,-1,title,
1253	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1254	self.data = data
1255	panel = wx.Panel(self)
1256	mainSizer = wx.BoxSizer(wx.VERTICAL)
1257	topLabl = wx.StaticText(panel,-1,text)
1258	mainSizer.Add((10,10),1)
1259	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1260	mainSizer.Add((10,10),1)
1261	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1262	for id,item in enumerate(self.data[:-1]):
1263	lbl = item[1]
1264	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1265	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1266	style=wx.ALIGN_RIGHT)
1267	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1268	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1269	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1270	dataGridSizer.Add(name,0,wx.LEFT,10)
1271	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1272	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1273	OkBtn = wx.Button(panel,-1,"Ok")
1274	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1275	cancelBtn = wx.Button(panel,-1,"Cancel")
1276	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1277	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1278	btnSizer.Add((20,20),1)
1279	btnSizer.Add(OkBtn)
1280	btnSizer.Add((20,20),1)
1281	btnSizer.Add(cancelBtn)
1282	btnSizer.Add((20,20),1)
1283
1284	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1285	panel.SetSizer(mainSizer)
1286	panel.Fit()
1287	self.Fit()
1288	self.CenterOnParent()
1289
1290	def OnNameChange(self,event):
1291	self.data[-1] = self.name.GetValue()
1292
1293	def OnScaleChange(self,event):
1294	id = event.GetId()
1295	value = self.FindWindowById(id).GetValue()
1296	try:
1297	self.data[id][0] = float(value)
1298	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1299	except ValueError:
1300	if value and '-' not in value[0]:
1301	print 'bad input - numbers only'
1302	self.FindWindowById(id).SetValue('0.000')
1303
1304	def OnOk(self,event):
1305	parent = self.GetParent()
1306	parent.Raise()
1307	self.EndModal(wx.ID_OK)
1308	#self.Destroy() -- do this later, after using GetData
1309
1310	def OnCancel(self,event):
1311	parent = self.GetParent()
1312	parent.Raise()
1313	self.EndModal(wx.ID_CANCEL)
1314	#self.Destroy()
1315
1316	def GetData(self):
1317	return self.data
1318
1319	def OnPwdrSum(self,event):
1320	TextList = []
1321	DataList = []
1322	SumList = []
1323	Names = []
1324	Inst = []
1325	SumItemList = []
1326	Comments = ['Sum equals: \n']
1327	if self.PatternTree.GetCount():
1328	item, cookie = self.PatternTree.GetFirstChild(self.root)
1329	while item:
1330	name = self.PatternTree.GetItemText(item)
1331	Names.append(name)
1332	if 'PWDR' in name:
1333	TextList.append([0.0,name])
1334	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1335	if not Inst:
1336	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1337	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1338	if len(TextList) < 2:
1339	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1340	return
1341	TextList.append('default_sum_name')
1342	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1343	try:
1344	if dlg.ShowModal() == wx.ID_OK:
1345	lenX = 0
1346	Xminmax = [0,0]
1347	Xsum = []
1348	Ysum = []
1349	Vsum = []
1350	result = dlg.GetData()
1351	for i,item in enumerate(result[:-1]):
1352	scale,name = item
1353	data = DataList[i]
1354	if scale:
1355	Comments.append("%10.3f %s" % (scale,' * '+name))
1356	x,y,w,yc,yb,yd = data #numpy arrays!
1357	v = 1./w
1358	if lenX:
1359	if lenX != len(x):
1360	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1361	'\nExpected:'+str(lenX)+ \
1362	'\nFound: '+str(len(x))+'\nfor '+name)
1363	return
1364	else:
1365	lenX = len(x)
1366	if Xminmax[1]:
1367	if Xminmax != [x[0],x[-1]]:
1368	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1369	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1370	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1371	return
1372	else:
1373	for j,yi in enumerate(y):
1374	Ysum[j] += scale*yi
1375	Vsum[j] += abs(scale)*v[j]
1376	else:
1377	Xminmax = [x[0],x[-1]]
1378	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1379	for j,yi in enumerate(y):
1380	Xsum.append(x[j])
1381	Ysum.append(scale*yi)
1382	Vsum.append(abs(scale*v[j]))
1383	Wsum = 1./np.array(Vsum)
1384	outname = 'PWDR '+result[-1]
1385	Id = 0
1386	if outname in Names:
1387	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1388	try:
1389	if dlg2.ShowModal() == wx.ID_OK:
1390	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1391	self.PatternTree.Delete(Id)
1392	finally:
1393	dlg2.Destroy()
1394	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1395	if Id:
1396	Sample = G2pdG.SetDefaultSample()
1397	self.PatternTree.SetItemPyData(Id,[[''],[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1398	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1399	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1400	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1401	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1402	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1403	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1404	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1405	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1406	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1407	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1408	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1409	self.PatternTree.SelectItem(Id)
1410	self.PatternTree.Expand(Id)
1411
1412	finally:
1413	dlg.Destroy()
1414
1415	def OnImageSum(self,event):
1416	TextList = []
1417	DataList = []
1418	SumList = []
1419	Names = []
1420	Inst = []
1421	SumItemList = []
1422	Comments = ['Sum equals: \n']
1423	if self.PatternTree.GetCount():
1424	item, cookie = self.PatternTree.GetFirstChild(self.root)
1425	while item:
1426	name = self.PatternTree.GetItemText(item)
1427	Names.append(name)
1428	if 'IMG' in name:
1429	TextList.append([0.0,name])
1430	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1431	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1432	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1433	if len(TextList) < 2:
1434	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1435	return
1436	TextList.append('default_sum_name')
1437	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1438	try:
1439	if dlg.ShowModal() == wx.ID_OK:
1440	imSize = 0
1441	result = dlg.GetData()
1442	First = True
1443	Found = False
1444	for i,item in enumerate(result[:-1]):
1445	scale,name = item
1446	data = DataList[i]
1447	if scale:
1448	Found = True
1449	Comments.append("%10.3f %s" % (scale,' * '+name))
1450	Npix,imagefile = data
1451	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1452	if First:
1453	newImage = np.zeros_like(image)
1454	First = False
1455	if imSize:
1456	if imSize != Npix:
1457	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1458	'\nExpected:'+str(imSize)+ \
1459	'\nFound: '+str(Npix)+'\nfor '+name)
1460	return
1461	newImage = newImage+scale*image
1462	else:
1463	imSize = Npix
1464	newImage = newImage+scale*image
1465	del(image)
1466	if not Found:
1467	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1468	return
1469
1470	newImage = np.asfarray(newImage,dtype=np.float32)
1471	outname = 'IMG '+result[-1]
1472	Id = 0
1473	if outname in Names:
1474	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1475	try:
1476	if dlg2.ShowModal() == wx.ID_OK:
1477	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1478	finally:
1479	dlg2.Destroy()
1480	else:
1481	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1482	if Id:
1483	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1484	'G2img files (.G2img)\|.G2img',
1485	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1486	if dlg.ShowModal() == wx.ID_OK:
1487	newimagefile = dlg.GetPath()
1488	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1489	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1490	Imax = np.amax(newImage)
1491	Imin = np.amin(newImage)
1492	newImage = []
1493	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1494	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1495	del(newImage)
1496	if self.imageDefault:
1497	Data = copy.copy(self.imageDefault)
1498	Data['showLines'] = True
1499	Data['ring'] = []
1500	Data['rings'] = []
1501	Data['cutoff'] = 10
1502	Data['pixLimit'] = 20
1503	Data['ellipses'] = []
1504	Data['calibrant'] = ''
1505	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1506	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1507	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1508	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1509	self.PatternTree.SelectItem(Id)
1510	self.PatternTree.Expand(Id)
1511	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1512	self.Image = self.PickId
1513	finally:
1514	dlg.Destroy()
1515
1516	def OnAddPhase(self,event):
1517	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1518	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1519	else:
1520	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1521	PhaseName = ''
1522	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1523	style=wx.OK)
1524	if dlg.ShowModal() == wx.ID_OK:
1525	PhaseName = dlg.GetValue()
1526	dlg.Destroy()
1527	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1528	E,SGData = G2spc.SpcGroup('P 1')
1529	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1530
1531	def OnDeletePhase(self,event):
1532	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1533	if self.dataFrame:
1534	self.dataFrame.Clear()
1535	TextList = []
1536	DelList = []
1537	DelItemList = []
1538	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1539	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1540	else:
1541	return
1542	if sub:
1543	item, cookie = self.PatternTree.GetFirstChild(sub)
1544	while item:
1545	TextList.append(self.PatternTree.GetItemText(item))
1546	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1547	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1548	try:
1549	if dlg.ShowModal() == wx.ID_OK:
1550	result = dlg.GetSelections()
1551	for i in result: DelList.append([i,TextList[i]])
1552	item, cookie = self.PatternTree.GetFirstChild(sub)
1553	i = 0
1554	while item:
1555	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1556	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1557	i += 1
1558	for item in DelItemList:
1559	name = self.PatternTree.GetItemText(item)
1560	self.PatternTree.Delete(item)
1561	self.G2plotNB.Delete(name)
1562	item, cookie = self.PatternTree.GetFirstChild(self.root)
1563	while item:
1564	name = self.PatternTree.GetItemText(item)
1565	if 'PWDR' in name:
1566	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1567	refList = self.PatternTree.GetItemPyData(Id)
1568	for i,item in DelList:
1569	del(refList[item])
1570	self.PatternTree.SetItemPyData(Id,refList)
1571	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1572	finally:
1573	dlg.Destroy()
1574
1575	def OnRenameData(self,event):
1576	name = self.PatternTree.GetItemText(self.PickId)
1577	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1578	dataType = name[:name.index(' ')+1] #includes the ' '
1579	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1580	defaultValue=name[name.index(' ')+1:])
1581	try:
1582	if dlg.ShowModal() == wx.ID_OK:
1583	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1584	finally:
1585	dlg.Destroy()
1586
1587	def GetFileList(self,fileType,skip=None): #potentially useful?
1588	fileList = []
1589	Source = ''
1590	id, cookie = self.PatternTree.GetFirstChild(self.root)
1591	while id:
1592	name = self.PatternTree.GetItemText(id)
1593	if fileType in name:
1594	if id == skip:
1595	Source = name
1596	else:
1597	fileList.append([False,name,id])
1598	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1599	if skip:
1600	return fileList,Source
1601	else:
1602	return fileList
1603
1604	def OnDataDelete(self, event):
1605	TextList = ['All Data']
1606	DelList = []
1607	DelItemList = []
1608	ifPWDR = False
1609	ifIMG = False
1610	ifHKLF = False
1611	ifPDF = False
1612	if self.PatternTree.GetCount():
1613	item, cookie = self.PatternTree.GetFirstChild(self.root)
1614	while item:
1615	name = self.PatternTree.GetItemText(item)
1616	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1617	if 'PWDR' in name: ifPWDR = True
1618	if 'IMG' in name: ifIMG = True
1619	if 'HKLF' in name: ifHKLF = True
1620	if 'PDF' in name: ifPDF = True
1621	TextList.append(name)
1622	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1623	if ifPWDR: TextList.insert(1,'All PWDR')
1624	if ifIMG: TextList.insert(1,'All IMG')
1625	if ifHKLF: TextList.insert(1,'All HKLF')
1626	if ifPDF: TextList.insert(1,'All PDF')
1627	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1628	try:
1629	if dlg.ShowModal() == wx.ID_OK:
1630	result = dlg.GetSelections()
1631	for i in result: DelList.append(TextList[i])
1632	if 'All Data' in DelList:
1633	DelList = [item for item in TextList if item[:3] != 'All']
1634	elif 'All PWDR' in DelList:
1635	DelList = [item for item in TextList if item[:4] == 'PWDR']
1636	elif 'All IMG' in DelList:
1637	DelList = [item for item in TextList if item[:3] == 'IMG']
1638	elif 'All HKLF' in DelList:
1639	DelList = [item for item in TextList if item[:4] == 'HKLF']
1640	elif 'All PDF' in DelList:
1641	DelList = [item for item in TextList if item[:3] == 'PDF']
1642	item, cookie = self.PatternTree.GetFirstChild(self.root)
1643	while item:
1644	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1645	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1646	for item in DelItemList:
1647	self.PatternTree.Delete(item)
1648	G2plt.PlotPatterns(self,True) #so plot gets updated
1649	finally:
1650	dlg.Destroy()
1651
1652	def OnFileOpen(self, event):
1653	result = ''
1654	Id = 0
1655	if self.PatternTree.GetChildrenCount(self.root,False):
1656	if self.dataFrame:
1657	self.dataFrame.Clear()
1658	dlg = wx.MessageDialog(self, 'Overwrite?','Project exists!', wx.OK \| wx.CANCEL)
1659	try:
1660	result = dlg.ShowModal()
1661	if result == wx.ID_OK:
1662	self.PatternTree.DeleteChildren(self.root)
1663	self.GSASprojectfile = ''
1664	# self.PatternTree.DeleteChildren(self.root)
1665	if self.HKL: self.HKL = []
1666	if self.G2plotNB.plotList:
1667	self.G2plotNB.clear()
1668	finally:
1669	dlg.Destroy()
1670	if result != wx.ID_CANCEL:
1671	if self.dataDisplay: self.dataDisplay.Destroy()
1672	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1673	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1674	try:
1675	if dlg.ShowModal() == wx.ID_OK:
1676	self.GSASprojectfile = dlg.GetPath()
1677	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1678	self.dirname = dlg.GetDirectory()
1679	G2IO.ProjFileOpen(self)
1680	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1681	self.PatternTree.Expand(self.root)
1682	self.HKL = []
1683	item, cookie = self.PatternTree.GetFirstChild(self.root)
1684	while item and not Id:
1685	name = self.PatternTree.GetItemText(item)
1686	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1687	Id = item
1688	elif name == 'Controls':
1689	data = self.PatternTree.GetItemPyData(item)
1690	if data:
1691	self.Refine.Enable(True)
1692	self.SeqRefine.Enable(True)
1693	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1694	if Id:
1695	self.PatternTree.SelectItem(Id)
1696	self.CheckNotebook()
1697	finally:
1698	dlg.Destroy()
1699
1700
1701	def OnFileClose(self, event):
1702	if self.dataFrame:
1703	self.dataFrame.Clear()
1704	self.dataFrame.SetLabel('GSAS-II data display')
1705	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1706	try:
1707	result = dlg.ShowModal()
1708	if result == wx.ID_OK:
1709	self.OnFileSaveMenu(event)
1710	if result != wx.ID_CANCEL:
1711	self.GSASprojectfile = ''
1712	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1713	self.PatternTree.DeleteChildren(self.root)
1714	if self.HKL: self.HKL = []
1715	if self.G2plotNB.plotList:
1716	self.G2plotNB.clear()
1717	finally:
1718	dlg.Destroy()
1719
1720	def OnFileSave(self, event):
1721	if self.GSASprojectfile:
1722	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1723	G2IO.ProjFileSave(self)
1724	else:
1725	self.OnFileSaveas(event)
1726
1727	def OnFileSaveas(self, event):
1728	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1729	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1730	try:
1731	if dlg.ShowModal() == wx.ID_OK:
1732	self.GSASprojectfile = dlg.GetPath()
1733	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1734	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1735	G2IO.ProjFileSave(self)
1736	self.dirname = dlg.GetDirectory()
1737	finally:
1738	dlg.Destroy()
1739
1740	def ExitMain(self, event):
1741	if self.undofile:
1742	os.remove(self.undofile)
1743	sys.exit()
1744
1745	def OnFileExit(self, event):
1746	if self.dataFrame:
1747	self.dataFrame.Clear()
1748	self.dataFrame.Destroy()
1749	self.Close()
1750
1751	def OnImportPattern(self,event):
1752	dlg = wx.FileDialog(self, 'Choose nonGSAS powder file', '.', '',
1753	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1754	try:
1755	if dlg.ShowModal() == wx.ID_OK:
1756	self.powderfile = dlg.GetPath()
1757	finally:
1758	dlg.Destroy()
1759
1760	def OnImportHKL(self,event):
1761	dlg = wx.FileDialog(self, 'Choose structure factor file', '.', '',
1762	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1763	try:
1764	if dlg.ShowModal() == wx.ID_OK:
1765	self.HKLfile = dlg.GetPath()
1766	finally:
1767	dlg.Destroy()
1768
1769	def OnExportPatterns(self,event):
1770	names = ['All']
1771	exports = []
1772	item, cookie = self.PatternTree.GetFirstChild(self.root)
1773	while item:
1774	name = self.PatternTree.GetItemText(item)
1775	if 'PWDR' in name:
1776	names.append(name)
1777	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1778	if names:
1779	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1780	if dlg.ShowModal() == wx.ID_OK:
1781	sel = dlg.GetSelections()
1782	if sel[0] == 0:
1783	exports = names[1:]
1784	else:
1785	for x in sel:
1786	exports.append(names[x])
1787	dlg.Destroy()
1788	if exports:
1789	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1790	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1791	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1792	try:
1793	if dlg.ShowModal() == wx.ID_OK:
1794	powderfile = dlg.GetPath()
1795	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1796	if 'fxye' in powderfile:
1797	G2IO.powderFxyeSave(self,exports,powderfile)
1798	else: #just xye
1799	G2IO.powderXyeSave(self,exports,powderfile)
1800	finally:
1801	dlg.Destroy()
1802
1803	def OnExportPeakList(self,event):
1804	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1805	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1806	try:
1807	if dlg.ShowModal() == wx.ID_OK:
1808	self.peaklistfile = dlg.GetPath()
1809	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1810	file = open(self.peaklistfile,'w')
1811	item, cookie = self.PatternTree.GetFirstChild(self.root)
1812	while item:
1813	name = self.PatternTree.GetItemText(item)
1814	if 'PWDR' in name:
1815	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1816	while item2:
1817	name2 = self.PatternTree.GetItemText(item2)
1818	if name2 == 'Peak List':
1819	peaks = self.PatternTree.GetItemPyData(item2)
1820	file.write("%s \n" % (name+' Peak List'))
1821	for peak in peaks:
1822	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1823	(peak[0],peak[2],peak[4],peak[6]))
1824	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1825	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1826	file.close()
1827	finally:
1828	dlg.Destroy()
1829
1830	def OnExportHKL(self,event):
1831	event.Skip()
1832
1833	def OnExportPDF(self,event):
1834	#need S(Q) and G(R) to be saved here - probably best from selection?
1835	names = ['All']
1836	exports = []
1837	item, cookie = self.PatternTree.GetFirstChild(self.root)
1838	while item:
1839	name = self.PatternTree.GetItemText(item)
1840	if 'PDF' in name:
1841	names.append(name)
1842	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1843	if names:
1844	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1845	if dlg.ShowModal() == wx.ID_OK:
1846	sel = dlg.GetSelections()
1847	if sel[0] == 0:
1848	exports = names[1:]
1849	else:
1850	for x in sel:
1851	exports.append(names[x])
1852	dlg.Destroy()
1853	if exports:
1854	G2IO.PDFSave(self,exports)
1855
1856	def OnExportPhase(self,event):
1857	event.Skip()
1858
1859	def OnExportCIF(self,event):
1860	event.Skip()
1861
1862	def OnMakePDFs(self,event):
1863	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
1864	TextList = ['All PWDR']
1865	PDFlist = []
1866	Names = []
1867	if self.PatternTree.GetCount():
1868	id, cookie = self.PatternTree.GetFirstChild(self.root)
1869	while id:
1870	name = self.PatternTree.GetItemText(id)
1871	Names.append(name)
1872	if 'PWDR' in name:
1873	TextList.append(name)
1874	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1875	if len(TextList) == 1:
1876	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
1877	return
1878	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
1879	try:
1880	if dlg.ShowModal() == wx.ID_OK:
1881	result = dlg.GetSelections()
1882	for i in result: PDFlist.append(TextList[i])
1883	if 0 in result:
1884	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
1885	for item in PDFlist:
1886	PWDRname = item[4:]
1887	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
1888	Data = {
1889	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
1890	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
1891	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
1892	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
1893	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
1894	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
1895	'Lorch':True,}
1896	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
1897	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
1898	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
1899	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
1900	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
1901	self.ExportPDF.Enable(True)
1902	finally:
1903	dlg.Destroy()
1904
1905	def GetPWDRdatafromTree(self,PWDRname):
1906	''' Returns powder data from GSASII tree
1907	input:
1908	PWDRname = powder histogram name as obtained from GetHistogramNames
1909	return:
1910	PWDRdata = powder data dictionary with:
1911	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
1912	'''
1913	PWDRdata = {}
1914	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
1915	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
1916	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
1917	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
1918	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
1919	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
1920	return PWDRdata
1921
1922	def GetHKLFdatafromTree(self,HKLFname):
1923	''' Returns single crystal data from GSASII tree
1924	input:
1925	HKLFname = single crystal histogram name as obtained from GetHistogramNames
1926	return:
1927	HKLFdata = single crystal data list of reflections: for each reflection:
1928	HKLF =
1929	'''
1930	HKLFdata = {}
1931	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
1932	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
1933	return HKLFdata
1934
1935	def GetUsedHistogramsAndPhasesfromTree(self):
1936	''' Returns all histograms that are found in any phase
1937	and any phase that uses a histogram
1938	return:
1939	Histograms = dictionary of histograms as {name:data,...}
1940	Phases = dictionary of phases that use histograms
1941	'''
1942	phaseData = {}
1943	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1944	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1945	else:
1946	print 'no phases to be refined'
1947	return
1948	if sub:
1949	item, cookie = self.PatternTree.GetFirstChild(sub)
1950	while item:
1951	phaseData[self.PatternTree.GetItemText(item)] = self.PatternTree.GetItemPyData(item)
1952	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1953	Histograms = {}
1954	Phases = {}
1955	pId = 0
1956	hId = 0
1957	for phase in phaseData:
1958	Phase = phaseData[phase]
1959	if Phase['Histograms']:
1960	if phase not in Phases:
1961	Phase['pId'] = pId
1962	pId += 1
1963	Phases[phase] = Phase
1964	for hist in Phase['Histograms']:
1965	if hist not in Histograms:
1966	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
1967	if 'PWDR' in hist[:4]:
1968	Histograms[hist] = self.GetPWDRdatafromTree(item)
1969	elif 'HKLF' in hist[:4]:
1970	Histograms[hist] = self.GetHKLFdatafromTree(item)
1971	#future restraint, etc. histograms here
1972	Histograms[hist]['hId'] = hId
1973	hId += 1
1974	return Histograms,Phases
1975
1976	class ViewParmDialog(wx.Dialog):
1977	def __init__(self,parent,title,parmDict):
1978	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
1979	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1980	panel = wx.Panel(self,size=(300,430))
1981	parmNames = parmDict.keys()
1982	parmNames.sort()
1983	parmText = ' p:h:Parameter refine? value\n'
1984	for name in parmNames:
1985	parmData = parmDict[name]
1986	try:
1987	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
1988	except TypeError:
1989	pass
1990	parmTable = wx.TextCtrl(panel,-1,parmText,
1991	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
1992	mainSizer = wx.BoxSizer(wx.VERTICAL)
1993	mainSizer.Add(parmTable)
1994	panel.SetSizer(mainSizer)
1995
1996	def OnViewLSParms(self,event):
1997	parmDict = {}
1998	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
1999	print Histograms.keys()
2000	Natoms,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,Print=False)
2001	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
2002	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
2003	varyList = phaseVary+hapVary+histVary
2004	parmDict.update(phaseDict)
2005	parmDict.update(hapDict)
2006	parmDict.update(histDict)
2007	for parm in parmDict:
2008	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2','Omega','Chi','Phi']:
2009	parmDict[parm] = [parmDict[parm],' ']
2010	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2011	parmDict[parm] = [parmDict[parm],' ']
2012	elif parm in varyList:
2013	parmDict[parm] = [parmDict[parm],'True']
2014	else:
2015	parmDict[parm] = [parmDict[parm],'False']
2016	parmDict[' Num refined'] = [len(varyList),'']
2017	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2018	try:
2019	if dlg.ShowModal() == wx.ID_OK:
2020	print 'do something with changes?? - No!'
2021	finally:
2022	dlg.Destroy()
2023
2024	def OnRefine(self,event):
2025	self.OnFileSave(event)
2026	# check that constraints are OK here
2027	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2028	if errmsg:
2029	print('Error in constraints:\n'+errmsg+
2030	'\nRefinement not possible')
2031	self.ErrorDialog('Constraint Error',
2032	'Error in constraints:\n'+errmsg+
2033	'\nRefinement not possible')
2034	return
2035	if warnmsg:
2036	print('Conflict between refinment flag settings and constraints:\n'+
2037	warnmsg+'\nRefinement not possible')
2038	self.ErrorDialog('Refinement Flag Error',
2039	'Conflict between refinment flag settings and constraints:\n'+
2040	warnmsg+
2041	'\nRefinement not possible')
2042	return
2043	#works - but it'd be better if it could restore plots
2044	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2045	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2046	screenSize = wx.ClientDisplayRect()
2047	Size = dlg.GetSize()
2048	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2049	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2050	dlg.SetSize(Size)
2051	Rw = 100.00
2052	try:
2053	Rw = G2str.Refine(self.GSASprojectfile,dlg)
2054	finally:
2055	dlg.Destroy()
2056	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2057	try:
2058	if dlg.ShowModal() == wx.ID_OK:
2059	Id = 0
2060	self.PatternTree.DeleteChildren(self.root)
2061	if self.HKL: self.HKL = []
2062	if self.G2plotNB.plotList:
2063	self.G2plotNB.clear()
2064	G2IO.ProjFileOpen(self)
2065	item, cookie = self.PatternTree.GetFirstChild(self.root)
2066	while item and not Id:
2067	name = self.PatternTree.GetItemText(item)
2068	if name[:4] in ['PWDR','HKLF']:
2069	Id = item
2070	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2071	if Id:
2072	self.PatternTree.SelectItem(Id)
2073	finally:
2074	dlg.Destroy()
2075
2076	def OnSeqRefine(self,event):
2077	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2078	if not Id:
2079	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2080	self.PatternTree.SetItemPyData(Id,{})
2081	self.OnFileSave(event)
2082	# check that constraints are OK here
2083	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2084	if errmsg:
2085	print('Error in constraints:\n'+errmsg+
2086	'\nRefinement not possible')
2087	self.ErrorDialog('Constraint Error',
2088	'Error in constraints:\n'+errmsg+
2089	'\nRefinement not possible')
2090	return
2091	if warnmsg:
2092	print('Conflict between refinment flag settings and constraints:\n'+
2093	warnmsg+'\nRefinement not possible')
2094	self.ErrorDialog('Refinement Flag Error',
2095	'Conflict between refinment flag settings and constraints:\n'+
2096	warnmsg+'\nRefinement not possible')
2097	return
2098	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2099	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2100	screenSize = wx.ClientDisplayRect()
2101	Size = dlg.GetSize()
2102	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2103	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2104	dlg.SetSize(Size)
2105	try:
2106	G2str.SeqRefine(self.GSASprojectfile,dlg)
2107	finally:
2108	dlg.Destroy()
2109	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2110	try:
2111	if dlg.ShowModal() == wx.ID_OK:
2112	Id = 0
2113	self.PatternTree.DeleteChildren(self.root)
2114	if self.HKL: self.HKL = []
2115	if self.G2plotNB.plotList:
2116	self.G2plotNB.clear()
2117	G2IO.ProjFileOpen(self)
2118	item, cookie = self.PatternTree.GetFirstChild(self.root)
2119	while item and not Id:
2120	name = self.PatternTree.GetItemText(item)
2121	if name[:4] in ['PWDR','HKLF']:
2122	Id = item
2123	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2124	if Id:
2125	self.PatternTree.SelectItem(Id)
2126	finally:
2127	dlg.Destroy()
2128
2129	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2130	result = None
2131	if parent is None:
2132	dlg = wx.MessageDialog(self, message, title, wtype)
2133	else:
2134	dlg = wx.MessageDialog(parent, message, title, wtype)
2135	dlg.CenterOnParent() # not working on Mac
2136	try:
2137	result = dlg.ShowModal()
2138	finally:
2139	dlg.Destroy()
2140	return result
2141
2142	class GSASIImain(wx.App):
2143	def OnInit(self):
2144	self.main = GSASII(None)
2145	self.main.Show()
2146	self.SetTopWindow(self.main)
2147	return True
2148
2149	def main():
2150	application = GSASIImain(0)
2151	if wxInspector: wxeye.InspectionTool().Show()
2152
2153	#application.main.OnRefine(None)
2154	application.MainLoop()
2155
2156	if __name__ == '__main__':
2157	main()

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