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source: trunk/GSASII.py @ 746

Last change on this file since 746 was 746, checked in by vondreele, 13 years ago
enter Pawley weight for negatives - penalty fxn. remove delete Pawley refl - unnecessary implement weighted Pawley penalty fxn - seems to work
Property svn:keywords set to `Date Author Revision URL Id`
File size: 103.6 KB

Line
1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2012-08-31 18:56:07 +0000 (Fri, 31 Aug 2012) $
6	# $Author: vondreele $
7	# $Revision: 746 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 746 2012-08-31 18:56:07Z vondreele $
10	########### SVN repository information ###################
11
12	import os
13	import sys
14	import math
15	import copy
16	import random as ran
17	import time
18	import copy
19	import glob
20	import imp
21	import inspect
22	import numpy as np
23	import scipy as sp
24	import wx
25	import matplotlib as mpl
26	import wx.lib.inspection as wxeye
27	try:
28	import OpenGL as ogl
29	except ImportError:
30	print('*******************************************************')
31	print('PyOpenGL is missing from your python installation')
32	print(' - we will try to install it')
33	print('*******************************************************')
34	def install_with_easyinstall(package):
35	try:
36	print "trying a system-wide PyOpenGl install"
37	easy_install.main(['-f',os.path.split(__file__)[0],package])
38	return
39	except:
40	pass
41	try:
42	print "trying a user level PyOpenGl install"
43	easy_install.main(['-f',os.path.split(__file__)[0],'--user',package])
44	return
45	except:
46	print "Install of '+package+' failed. Please report this information:"
47	import traceback
48	print traceback.format_exc()
49	sys.exit()
50	from setuptools.command import easy_install
51	install_with_easyinstall('PyOpenGl')
52	print('*******************************************************')
53	print('OpenGL has been installed. Please restart GSAS-II')
54	print('*******************************************************')
55	sys.exit()
56
57	# load the GSAS routines
58	import GSASIIpath
59	GSASIIpath.SetVersionNumber("$Revision: 746 $")
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 "Python module versions loaded:"
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__,' revision '+str(GSASIIpath.GetVersionNumber())
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_IMGREAD, kind=wx.ITEM_NORMAL,
148	text='Read image data...')
149	parent.Append(help='',id=wxID_READPEAKS, kind=wx.ITEM_NORMAL,
150	text='Read Powder Pattern Peaks...')
151	parent.Append(help='', id=wxID_PWDSUM, kind=wx.ITEM_NORMAL,
152	text='Sum powder data')
153	parent.Append(help='',id=wxID_IMSUM, kind=wx.ITEM_NORMAL,
154	text='Sum image data')
155	parent.Append(help='', id=wxID_ADDPHASE, kind=wx.ITEM_NORMAL,
156	text='Add phase')
157	parent.Append(help='', id=wxID_DELETEPHASE, kind=wx.ITEM_NORMAL,
158	text='Delete phase')
159	parent.Append(help='', id=wxID_DATARENAME, kind=wx.ITEM_NORMAL,
160	text='Rename data')
161	parent.Append(help='', id=wxID_DATADELETE, kind=wx.ITEM_NORMAL,
162	text='Delete data')
163	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=wxID_PWDSUM)
164	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=wxID_READPEAKS)
165	self.Bind(wx.EVT_MENU, self.OnImageRead, id=wxID_IMGREAD)
166	self.Bind(wx.EVT_MENU, self.OnImageSum, id=wxID_IMSUM)
167	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=wxID_ADDPHASE)
168	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=wxID_DELETEPHASE)
169	self.Bind(wx.EVT_MENU, self.OnRenameData, id=wxID_DATARENAME)
170	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=wxID_DATADELETE)
171
172	def _init_coll_Calculate_Items(self,parent):
173	self.MakePDF = parent.Append(help='Make new PDFs from selected powder patterns',
174	id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs')
175	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS)
176	self.ViewLSParms = parent.Append(help='View least squares parameters',
177	id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms')
178	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS)
179	self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL,
180	text='Refine')
181	self.Refine.Enable(False)
182	self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE)
183	self.SeqRefine = parent.Append(help='', id=wxID_SEQREFINE, kind=wx.ITEM_NORMAL,
184	text='Sequental refine')
185	self.SeqRefine.Enable(False)
186	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=wxID_SEQREFINE)
187
188	def _init_Import_routines(self,parent,prefix,readerlist,errprefix):
189	'''import all the import readers matching the prefix
190	'''
191	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
192	#pathlist = sys.path[:]
193	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
194	path2GSAS2 = os.path.join(
195	os.path.dirname(os.path.realpath(__file__)), # location of this file
196	'imports')
197	pathlist = sys.path[:]
198	if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
199
200	filelist = []
201	for path in pathlist:
202	for filename in glob.iglob(os.path.join(
203	path,
204	"G2"+prefix+"*.py")):
205	filelist.append(filename)
206	#print 'debug: found',filename
207	filelist = sorted(list(set(filelist))) # remove duplicates
208	for filename in filelist:
209	path,rootname = os.path.split(filename)
210	pkg = os.path.splitext(rootname)[0]
211	try:
212	fp = None
213	fp, fppath,desc = imp.find_module(pkg,[path,])
214	pkg = imp.load_module(pkg,fp,fppath,desc)
215	for clss in inspect.getmembers(pkg): # find classes defined in package
216	if clss[0].startswith('_'): continue
217	if inspect.isclass(clss[1]):
218	# check if we have the required methods
219	for m in 'Reader','ExtensionValidator','ContentsValidator':
220	if not hasattr(clss[1],m): break
221	if not callable(getattr(clss[1],m)): break
222	else:
223	reader = clss[1]() # create an import instance
224	readerlist.append(reader)
225	except AttributeError:
226	print 'Import_'+errprefix+': Attribute Error'+str(filename)
227	pass
228	except ImportError:
229	print 'Import_'+errprefix+': Error importing file'+str(filename)
230	pass
231	finally:
232	if fp: fp.close()
233
234	def OnImportGeneric(self,reader,readerlist,label,multiple=False):
235	'''Call the requested import reader or all of the appropriate
236	import readers in response to a menu item
237	'''
238	self.lastimport = ''
239	self.zipfile = None
240	if reader is None:
241	multiple = False
242	#print "use all formats"
243	choices = "any file (.)\|."
244	choices += "\|zip archive (.zip)\|*.zip"
245	extdict = {}
246	# compile a list of allowed extensions
247	for rd in readerlist:
248	fmt = rd.formatName
249	for extn in rd.extensionlist:
250	if not extdict.get(extn): extdict[extn] = []
251	extdict[extn] += [fmt,]
252	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
253	fmt = ''
254	for f in extdict[extn]:
255	if fmt != "": fmt += ', '
256	fmt += f
257	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
258	else:
259	readerlist = [reader,]
260	# compile a list of allowed extensions
261	choices = reader.formatName + " file ("
262	w = ""
263	for extn in reader.extensionlist:
264	if w != "": w += ";"
265	w += "*" + extn
266	choices += w + ")\|" + w
267	choices += "\|zip archive (.zip)\|*.zip"
268	if not reader.strictExtension:
269	choices += "\|any file (.)\|."
270	# get the file(s)
271	if multiple:
272	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
273	else:
274	mode = style=wx.OPEN \| wx.CHANGE_DIR
275	dlg = wx.FileDialog(
276	self, message="Choose "+label+" input file",
277	#defaultDir=os.getcwd(),
278	defaultFile="",
279	wildcard=choices, style=mode
280	)
281	try:
282	if dlg.ShowModal() == wx.ID_OK:
283	if multiple:
284	filelist = dlg.GetPaths()
285	if len(filelist) == 0: return []
286	else:
287	filename = dlg.GetPath()
288	filelist = [filename,]
289	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
290	else: # cancel was pressed
291	return []
292	finally:
293	dlg.Destroy()
294	rd_list = []
295	filelist1 = []
296	for filename in filelist:
297	# is this a zip file?
298	if os.path.splitext(filename)[1].lower() == '.zip':
299	extractedfiles = G2IO.ExtractFileFromZip(
300	filename,parent=self,
301	multipleselect=True)
302	if extractedfiles is None: continue # error or Cancel
303	if extractedfiles != filename:
304	self.zipfile = filename # save zip name
305	filelist1 += extractedfiles
306	continue
307	filelist1.append(filename)
308	filelist = filelist1
309	for filename in filelist:
310	# is this a zip file?
311	if os.path.splitext(filename)[1].lower() == '.zip':
312	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
313	if extractedfile is None: continue # error or Cancel
314	if extractedfile != filename:
315	filename,self.zipfile = extractedfile,filename # now use the file that was created
316	# set what formats are compatible with this file
317	primaryReaders = []
318	secondaryReaders = []
319	for reader in readerlist:
320	flag = reader.ExtensionValidator(filename)
321	if flag is None:
322	secondaryReaders.append(reader)
323	elif flag:
324	primaryReaders.append(reader)
325	if len(secondaryReaders) + len(primaryReaders) == 0:
326	self.ErrorDialog('No Format','No matching format for file '+filename)
327	return []
328
329	fp = None
330	msg = ''
331	try:
332	fp = open(filename,'Ur')
333	if len(filelist) == 1:
334	# confirm we have the right file
335	rdmsg = 'File '+str(filename)+' begins:\n\n'
336	for i in range(3):
337	rdmsg += fp.readline()
338	rdmsg += '\n\nDo you want to read this file?'
339	if not all([ord(c) < 128 for c in rdmsg]): # show only if ASCII
340	rdmsg = 'File '+str(
341	filename)+' is a binary file. Do you want to read this file?'
342	result = wx.ID_NO
343	# it would be better to use something that
344	# would resize better, but this will do for now
345	dlg = wx.MessageDialog(
346	self, rdmsg,
347	'Is this the file you want?',
348	wx.YES_NO \| wx.ICON_QUESTION,
349	)
350	dlg.SetSize((700,300)) # does not resize on Mac
351	try:
352	result = dlg.ShowModal()
353	finally:
354	dlg.Destroy()
355	if result == wx.ID_NO: return []
356
357	self.lastimport = filename
358	# try the file first with Readers that specify the
359	# files extension and later with ones that allow it
360	flag = False
361	for rd in primaryReaders+secondaryReaders:
362	try:
363	fp.seek(0) # rewind
364	if not rd.ContentsValidator(fp): continue # rejected on cursory check
365	repeat = True
366	rdbuffer = {} # create temporary storage for file reader
367	block = 0
368	while repeat:
369	block += 1
370	repeat = False
371	fp.seek(0) # rewind
372	rd.objname = os.path.basename(filename)
373	flag = rd.Reader(filename,fp,self,
374	buffer=rdbuffer,
375	blocknum=block)
376	if flag:
377	rd_list.append(copy.deepcopy(rd)) # success
378	if rd.repeat: repeat = True
379	except:
380	import traceback
381	print traceback.format_exc()
382	msg += '\nError reading file '+filename+' with format '+ rd.formatName
383	#self.ErrorDialog('Read Error',
384	# 'Error reading file '+filename
385	# +' with format '+ rd.formatName)
386	continue
387	if flag: break # success reading
388	else:
389	self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)
390	except:
391	import traceback
392	print traceback.format_exc()
393	self.ErrorDialog('Open Error','Error on open of file '+filename)
394	finally:
395	if fp: fp.close()
396	return rd_list
397
398	def _init_Import_Phase(self,parent):
399	'''import all the G2phase*.py files that are found in the
400	path and configure the Import Phase menus accordingly
401	'''
402	self.ImportPhaseReaderlist = []
403	self._init_Import_routines(parent,'phase',
404	self.ImportPhaseReaderlist,
405	'Phase')
406	submenu = wx.Menu()
407	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
408	submenu, help='Import phase data')
409	for reader in self.ImportPhaseReaderlist:
410	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
411	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
412	self.ImportMenuId[item.GetId()] = reader
413	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
414	item = submenu.Append(wx.ID_ANY,
415	help='Import phase data, use file to try to determine format',
416	kind=wx.ITEM_NORMAL,
417	text='guess format from file')
418	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
419
420	def OnImportPhase(self,event):
421	# look up which format was requested
422	reqrdr = self.ImportMenuId.get(event.GetId())
423	rdlist = self.OnImportGeneric(reqrdr,
424	self.ImportPhaseReaderlist,
425	'phase')
426	if len(rdlist) == 0: return
427	# for now rdlist is only expected to have one element
428	# but this will allow multiple phases to be imported
429	self.CheckNotebook()
430	for rd in rdlist:
431	dlg = wx.TextEntryDialog( # allow editing of phase name
432	self, 'Enter the name for the new phase',
433	'Edit phase name', rd.Phase['General']['Name'],
434	style=wx.OK)
435	dlg.CenterOnParent()
436	if dlg.ShowModal() == wx.ID_OK:
437	rd.Phase['General']['Name'] = dlg.GetValue()
438	dlg.Destroy()
439	PhaseName = rd.Phase['General']['Name']
440	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
441	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
442	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
443	else:
444	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
445	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
446	self.PatternTree.SetItemPyData(psub,rd.Phase)
447	self.PatternTree.Expand(self.root) # make sure phases are seen
448	self.PatternTree.Expand(sub)
449	self.PatternTree.Expand(psub)
450	return # success
451
452	def _init_Import_Sfact(self,parent):
453	'''import all the G2sfact*.py files that are found in the
454	path and configure the Import Structure Factor menus accordingly
455	'''
456	self.ImportSfactReaderlist = []
457	self._init_Import_routines(parent,'sfact',
458	self.ImportSfactReaderlist,
459	'Struct_Factor')
460	submenu = wx.Menu()
461	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
462	submenu, help='Import Structure Factor data')
463	for reader in self.ImportSfactReaderlist:
464	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
465	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
466	self.ImportMenuId[item.GetId()] = reader
467	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
468	item = submenu.Append(wx.ID_ANY,
469	help='Import Structure Factor, use file to try to determine format',
470	kind=wx.ITEM_NORMAL,
471	text='guess format from file')
472	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
473
474	def OnImportSfact(self,event):
475	# look up which format was requested
476	reqrdr = self.ImportMenuId.get(event.GetId())
477	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
478	'Structure Factor')
479	if len(rdlist) == 0: return
480	self.CheckNotebook()
481	for rd in rdlist:
482	HistName = rd.objname
483	if len(rdlist) <= 2:
484	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
485	self, 'Enter the name for the new Structure Factor',
486	'Edit Structure Factor name', HistName,
487	style=wx.OK)
488	dlg.CenterOnParent()
489	if dlg.ShowModal() == wx.ID_OK:
490	HistName = dlg.GetValue()
491	dlg.Destroy()
492	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
493	Id = self.PatternTree.AppendItem(parent=self.root,
494	text='HKLF '+HistName)
495	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.RefList])
496	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
497	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
498	self.PatternTree.SetItemPyData(
499	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
500	rd.Controls)
501	self.PatternTree.SetItemPyData(
502	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
503	self.PatternTree.SelectItem(Id)
504	self.PatternTree.Expand(Id)
505	self.Sngl = Id
506	return # success
507
508	def _init_Import_powder(self,parent):
509	'''import all the G2pwd*.py files that are found in the
510	path and configure the Import Powder Data menus accordingly
511	'''
512	self.ImportPowderReaderlist = []
513	self._init_Import_routines(parent,'pwd',self.ImportPowderReaderlist,
514	'Powder_Data')
515	submenu = wx.Menu()
516	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
517	submenu, help='Import Powder data')
518	for reader in self.ImportPowderReaderlist:
519	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
520	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
521	self.ImportMenuId[item.GetId()] = reader
522	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
523	item = submenu.Append(wx.ID_ANY,
524	help='Import powder data, use file to try to determine format',
525	kind=wx.ITEM_NORMAL,text='guess format from file')
526	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
527
528	def ReadPowderInstprm(self,instfile):
529	'''Read a GSAS-II (new) instrument parameter file'''
530	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
531	return None
532	if not os.path.exists(instfile): # no such file
533	return None
534	File = open(instfile,'r')
535	S = File.readline()
536	if not S.startswith('#GSAS-II'): # not a valid file
537	File.close()
538	return None
539	newItems = []
540	newVals = []
541	while S:
542	if S[0] == '#':
543	S = File.readline()
544	continue
545	[item,val] = S[:-1].split(':')
546	newItems.append(item)
547	try:
548	newVals.append(float(val))
549	except ValueError:
550	newVals.append(val)
551	S = File.readline()
552	File.close()
553	return [tuple(newVals),newVals,len(newVals)*[False,],newItems]
554
555	def ReadPowderIparm(self,instfile,bank,databanks,rd):
556	'''Read a GSAS (old) instrument parameter file'''
557	if not os.path.exists(instfile): # no such file
558	return {}
559	try:
560	fp = open(instfile,'Ur')
561	Iparm = {}
562	for S in fp:
563	Iparm[S[:12]] = S[12:-1]
564	except IOError:
565	print('Error reading file:'+str(instfile))
566	finally:
567	fp.close()
568
569	try:
570	ibanks = int(Iparm.get('INS BANK ').strip())
571	except:
572	ibanks = 1
573	if ibanks == 1: # there is only one bank here, return it
574	rd.instbank = 1
575	return Iparm
576	if ibanks != databanks:
577	# number of banks in data and prm file not not agree, need a
578	# choice from a human here
579	choices = []
580	for i in range(1,1+ibanks):
581	choices.append('Bank '+str(i))
582	bank = rd.BlockSelector(
583	choices, self,
584	title='Select an instrument parameter block for '+
585	os.path.split(rd.powderentry[0])[1]+' block '+str(bank)+
586	'\nOr use Cancel to select from the default parameter sets',
587	header='Block Selector')
588	if bank is None: return {}
589	# pull out requested bank # bank from the data, and change the bank to 1
590	IparmS = {}
591	for key in Iparm:
592	if key[4:6] == " ":
593	IparmS[key] = Iparm[key]
594	elif int(key[4:6].strip()) == bank:
595	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
596	rd.instbank = bank
597	return IparmS
598
599	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
600	'''Open and read an instrument parameter file for a data file
601	Returns the list of parameters used in the data tree
602	'''
603	def SetPowderInstParms(Iparm, rd):
604	'''extracts values from instrument parameters in rd.instdict
605	or in array Iparm.
606	Create and return the contents of the instrument parameter tree entry.
607	'''
608	DataType = Iparm['INS HTYPE '].strip()[0:3] # take 1st 3 chars
609	# override inst values with values read from data file
610	if rd.instdict.get('type'):
611	DataType = rd.instdict.get('type')
612	wave1 = None
613	wave2 = 0.0
614	if rd.instdict.get('wave'):
615	wl = rd.instdict.get('wave')
616	wave1 = wl[0]
617	if len(wl) > 1: wave2 = wl[1]
618	data = [DataType,]
619	if 'C' in DataType:
620	s = Iparm['INS 1 ICONS']
621	if not wave1:
622	wave1 = G2IO.sfloat(s[:10])
623	wave2 = G2IO.sfloat(s[10:20])
624	v = (wave1,wave2,
625	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
626	if not v[1]:
627	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
628	v = (v[0],v[2],v[4])
629	codes = [0,0,0,0]
630	else:
631	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
632	codes = [0,0,0,0,0,0]
633	data.extend(v)
634	v1 = Iparm['INS 1PRCF1 '].split()
635	v = Iparm['INS 1PRCF11'].split()
636	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
637	azm = Iparm.get('INS 1DETAZM')
638	if azm is None: #not in this Iparm file
639	azm = 0.0
640	else:
641	azm = float(azm)
642	v = Iparm['INS 1PRCF12'].split()
643	if v1[0] == 3:
644	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
645	else:
646	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
647	codes.extend([0,0,0,0,0,0,0])
648	return [tuple(data),data,codes,names]
649
650	# stuff we might need from the reader
651	filename = rd.powderentry[0]
652	bank = rd.powderentry[2]
653	numbanks = rd.numbanks
654	# is there an instrument parameter file defined for the current data set?
655	if rd.instparm or (lastdatafile == filename and lastIparmfile):
656	if rd.instparm:
657	instfile = os.path.join(os.path.split(filename)[0],
658	rd.instparm)
659	else:
660	# for multiple reads of one data file, reuse the inst parm file
661	instfile = lastIparmfile
662	if os.path.exists(instfile):
663	#print 'debug: try read',instfile
664	instParmList = self.ReadPowderInstprm(instfile)
665	if instParmList is not None:
666	rd.instfile = instfile
667	rd.instmsg = 'GSAS-II file '+instfile
668	return instParmList
669	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
670	if Iparm:
671	#print 'debug: success'
672	rd.instfile = instfile
673	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
674	return SetPowderInstParms(Iparm,rd)
675	else:
676	self.ErrorDialog('Open Error',
677	'Error opening instrument parameter file '
678	+str(instfile)
679	+' requested by file '+ filename)
680	# is there an instrument parameter file matching the current file
681	# with extension .inst or .prm? If so read it
682	basename = os.path.splitext(filename)[0]
683	for ext in '.instprm','.prm','.inst','.ins':
684	instfile = basename + ext
685	instParmList = self.ReadPowderInstprm(instfile)
686	if instParmList is not None:
687	rd.instfile = instfile
688	rd.instmsg = 'GSAS-II file '+instfile
689	return instParmList
690	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
691	if Iparm:
692	#print 'debug: success'
693	rd.instfile = instfile
694	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
695	return SetPowderInstParms(Iparm,rd)
696	else:
697	#print 'debug: open/read failed',instfile
698	pass # fail silently
699
700	# did we read the data file from a zip? If so, look there for a
701	# instrument parameter file
702	if self.zipfile:
703	for ext in '.instprm','.prm','.inst','.ins':
704	instfile = G2IO.ExtractFileFromZip(
705	self.zipfile,
706	selection=os.path.split(basename + ext)[1],
707	parent=self)
708	if instfile is not None and instfile != self.zipfile:
709	print 'debug:',instfile,'created from ',self.zipfile
710	instParmList = self.ReadPowderInstprm(instfile)
711	if instParmList is not None:
712	rd.instfile = instfile
713	rd.instmsg = 'GSAS-II file '+instfile
714	return instParmList
715	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
716	if Iparm:
717	rd.instfile = instfile
718	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
719	return SetPowderInstParms(Iparm,rd)
720	else:
721	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
722	pass # fail silently
723
724	while True: # loop until we get a file that works or we get a cancel
725	instfile = ''
726	dlg = wx.FileDialog(
727	self,
728	'Choose inst. param file for "'
729	+rd.idstring
730	+'" (or Cancel for default)',
731	'.', '',
732	'GSAS-II iparm file (.instprm)\|.instprm\|'
733	'GSAS iparm file (.prm)\|.prm\|'
734	'GSAS iparm file (.inst)\|.inst\|'
735	'GSAS iparm file (.ins)\|.ins\|'
736	'All files (.)\|.',
737	wx.OPEN\|wx.CHANGE_DIR)
738	if os.path.exists(lastIparmfile):
739	dlg.SetFilename(lastIparmfile)
740	if dlg.ShowModal() == wx.ID_OK:
741	instfile = dlg.GetPath()
742	dlg.Destroy()
743	if not instfile: break
744	instParmList = self.ReadPowderInstprm(instfile)
745	if instParmList is not None:
746	rd.instfile = instfile
747	rd.instmsg = 'GSAS-II file '+instfile
748	return instParmList
749	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
750	if Iparm:
751	#print 'debug: success with',instfile
752	rd.instfile = instfile
753	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
754	return SetPowderInstParms(Iparm,rd)
755	else:
756	self.ErrorDialog('Read Error',
757	'Error opening/reading file '+str(instfile))
758
759	# still no success: offer user choice of defaults
760	while True: # loop until we get a choice
761	choices = []
762	head = 'Select from default instrument parameters for '+rd.idstring
763
764	for l in rd.defaultIparm_lbl:
765	choices.append('Defaults for '+l)
766	res = rd.BlockSelector(
767	choices,
768	ParentFrame=self,
769	title=head,
770	header='Select default inst parms',)
771	if res is None: continue
772	rd.instfile = ''
773	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
774	return SetPowderInstParms(rd.defaultIparms[res],rd)
775
776	def OnImportPowder(self,event):
777	'''reads powder data using a variety of formats
778	reads an instrument parameter file for each dataset
779	'''
780	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
781	rdlist = self.OnImportGeneric(reqrdr,
782	self.ImportPowderReaderlist,
783	'Powder Data',multiple=True)
784	if len(rdlist) == 0: return
785	self.CheckNotebook()
786	Iparm = None
787	lastIparmfile = ''
788	lastdatafile = ''
789	for rd in rdlist:
790	# get instrument parameters for each dataset
791	instParmList = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
792	lastIparmfile = rd.instfile
793	lastdatafile = rd.powderentry[0]
794	print 'Read powder data '+str(
795	rd.idstring)+' from file '+str(
796	self.lastimport) + ' with parameters from '+str(
797	rd.instmsg)
798	# data are read, now store them in the tree
799	Id = self.PatternTree.AppendItem(
800	parent=self.root,
801	text='PWDR '+rd.idstring)
802	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.powderdata])
803	self.PatternTree.SetItemPyData(
804	self.PatternTree.AppendItem(Id,text='Comments'),
805	rd.comments)
806	Tmin = min(rd.powderdata[0])
807	Tmax = max(rd.powderdata[0])
808	self.PatternTree.SetItemPyData(
809	self.PatternTree.AppendItem(Id,text='Limits'),
810	[(Tmin,Tmax),[Tmin,Tmax]])
811	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
812	self.PatternTree.SetItemPyData(
813	self.PatternTree.AppendItem(Id,text='Background'),
814	[['chebyschev',True,3,1.0,0.0,0.0],
815	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
816	self.PatternTree.SetItemPyData(
817	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
818	instParmList)
819	self.PatternTree.SetItemPyData(
820	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
821	rd.Sample)
822	self.PatternTree.SetItemPyData(
823	self.PatternTree.AppendItem(Id,text='Peak List')
824	,[])
825	self.PatternTree.SetItemPyData(
826	self.PatternTree.AppendItem(Id,text='Index Peak List'),
827	[])
828	self.PatternTree.SetItemPyData(
829	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
830	[])
831	self.PatternTree.SetItemPyData(
832	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
833	{})
834	self.PatternTree.Expand(Id)
835	self.PatternTree.SelectItem(Id)
836	return # success
837
838	def _init_Exports(self,parent):
839	'''
840	'''
841	# submenu = wx.Menu()
842	# item = parent.AppendMenu(
843	# wx.ID_ANY, 'entire project',
844	# submenu, help='Export entire project')
845	# item = submenu.Append(
846	# wx.ID_ANY,
847	# help='this is a module for testing',
848	# kind=wx.ITEM_NORMAL,
849	# text='to test file')
850	# self.Bind(wx.EVT_MENU, self.OnExportTest, id=item.GetId())
851	# import G2export
852	# def OnExportTest(self,event):
853	# import G2export
854	# reload(G2export)
855	# G2export.ProjExport(self)
856
857	def _init_coll_Export_Items(self,parent):
858	self.ExportPattern = parent.Append(help='Select PWDR item to enable',id=wxID_EXPORTPATTERN, kind=wx.ITEM_NORMAL,
859	text='Export Powder Patterns...')
860	self.ExportPeakList = parent.Append(help='',id=wxID_EXPORTPEAKLIST, kind=wx.ITEM_NORMAL,
861	text='Export All Peak Lists...')
862	self.ExportHKL = parent.Append(help='',id=wxID_EXPORTHKL, kind=wx.ITEM_NORMAL,
863	text='Export HKLs...')
864	self.ExportPDF = parent.Append(help='Select PDF item to enable',id=wxID_EXPORTPDF, kind=wx.ITEM_NORMAL,
865	text='Export PDF...')
866	self.ExportPhase = parent.Append(help='',id=wxID_EXPORTPHASE, kind=wx.ITEM_NORMAL,
867	text='Export Phase...')
868	self.ExportCIF = parent.Append(help='',id=wxID_EXPORTCIF, kind=wx.ITEM_NORMAL,
869	text='Export CIF...')
870	self.ExportPattern.Enable(False)
871	self.ExportPeakList.Enable(True)
872	self.ExportHKL.Enable(False)
873	self.ExportPDF.Enable(False)
874	self.ExportPhase.Enable(False)
875	self.ExportCIF.Enable(False)
876	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=wxID_EXPORTPATTERN)
877	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=wxID_EXPORTPEAKLIST)
878	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=wxID_EXPORTHKL)
879	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=wxID_EXPORTPDF)
880	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=wxID_EXPORTPHASE)
881	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=wxID_EXPORTCIF)
882
883	def _init_utils(self):
884	self.GSASIIMenu = wx.MenuBar()
885	self.File = wx.Menu(title='')
886	self.Data = wx.Menu(title='')
887	self.Calculate = wx.Menu(title='')
888	self.Import = wx.Menu(title='')
889	self.Export = wx.Menu(title='')
890
891	self._init_coll_GSASIIMenu_Menus(self.GSASIIMenu)
892	self._init_coll_File_Items(self.File)
893	self._init_coll_Data_Items(self.Data)
894	self._init_coll_Calculate_Items(self.Calculate)
895	self.ImportMenuId = {}
896	self._init_Import_Phase(self.Import)
897	self._init_Import_powder(self.Import)
898	self._init_Import_Sfact(self.Import)
899	self._init_coll_Export_Items(self.Export)
900	self._init_Exports(self.Export)
901
902	def _init_ctrls(self, parent):
903	wx.Frame.__init__(self, name='GSASII', parent=parent,
904	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
905	clientSize = wx.ClientDisplayRect()
906	Size = self.GetSize()
907	xPos = clientSize[2]-Size[0]
908	self.SetPosition(wx.Point(xPos,clientSize[1]))
909	self._init_utils()
910	self.SetMenuBar(self.GSASIIMenu)
911	self.Bind(wx.EVT_SIZE, self.OnSize)
912	self.CreateStatusBar()
913	self.mainPanel = wx.Panel(self,-1)
914
915	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
916	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
917	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
918	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
919	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
920	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
921	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
922	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
923	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
924	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
925	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
926	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
927	self.root = self.PatternTree.AddRoot('Loaded Data: ')
928
929	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
930	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
931	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
932	plotFrame.Show()
933
934	self.dataDisplay = None
935
936	def __init__(self, parent):
937	self._init_ctrls(parent)
938	self.Bind(wx.EVT_CLOSE, self.ExitMain)
939	# various defaults
940	self.oldFocus = None
941	self.GSASprojectfile = ''
942	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
943	self.undofile = ''
944	self.TreeItemDelete = False
945	self.Offset = [0.0,0.0]
946	self.delOffset = .02
947	self.refOffset = -100.0
948	self.refDelt = .01
949	self.Weight = False
950	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
951	self.IfPlot = False
952	self.PatternId = 0
953	self.PickId = 0
954	self.PeakTable = []
955	self.LimitsTable = []
956	self.HKL = []
957	self.Lines = []
958	self.itemPicked = None
959	self.dataFrame = None
960	self.Interpolate = 'nearest'
961	self.ContourColor = 'Paired'
962	self.VcovColor = 'RdYlGn'
963	self.Projection = 'equal area'
964	self.logPlot = False
965	self.qPlot = False
966	self.Contour = False
967	self.Legend = False
968	self.SinglePlot = False
969	self.plotView = 0
970	self.Image = 0
971	self.oldImagefile = ''
972	self.ImageZ = []
973	self.Integrate = 0
974	self.imageDefault = {}
975	self.Sngl = 0
976	self.ifGetRing = False
977	self.setPoly = False
978	arg = sys.argv
979	if len(arg) > 1:
980	self.GSASprojectfile = arg[1]
981	self.dirname = os.path.dirname(arg[1])
982	if self.dirname: os.chdir(self.dirname)
983	G2IO.ProjFileOpen(self)
984	self.PatternTree.Expand(self.root)
985	self.Refine.Enable(True)
986	self.SeqRefine.Enable(True)
987
988	def OnSize(self,event):
989	w,h = self.GetClientSizeTuple()
990	self.mainPanel.SetSize(wx.Size(w,h))
991	self.PatternTree.SetSize(wx.Size(w,h))
992
993	def OnPatternTreeSelChanged(self, event):
994	if self.TreeItemDelete:
995	self.TreeItemDelete = False
996	else:
997	pltNum = self.G2plotNB.nb.GetSelection()
998	if pltNum >= 0: #to avoid the startup with no plot!
999	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1000	pltPlot = pltPage.figure
1001	item = event.GetItem()
1002	G2gd.MovePatternTreeToGrid(self,item)
1003	if self.oldFocus:
1004	self.oldFocus.SetFocus()
1005
1006	def OnPatternTreeItemCollapsed(self, event):
1007	event.Skip()
1008
1009	def OnPatternTreeItemExpanded(self, event):
1010	event.Skip()
1011
1012	def OnPatternTreeItemDelete(self, event):
1013	self.TreeItemDelete = True
1014
1015	def OnPatternTreeItemActivated(self, event):
1016	event.Skip()
1017
1018	def OnPatternTreeKeyDown(self,event):
1019	key = event.GetKeyCode()
1020	item = self.PickId
1021	if type(item) is int: return # is this the toplevel in tree?
1022	if key == wx.WXK_UP:
1023	self.oldFocus = wx.Window.FindFocus()
1024	self.PatternTree.GetPrevSibling(item)
1025	elif key == wx.WXK_DOWN:
1026	self.oldFocus = wx.Window.FindFocus()
1027	self.PatternTree.GetNextSibling(item)
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	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1050	finally:
1051	dlg.Destroy()
1052
1053	def OnImageRead(self,event):
1054	self.CheckNotebook()
1055	dlg = wx.FileDialog(
1056	self, 'Choose image files', '.', '',
1057	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\|'
1058	'.tif;.tiff;.mar;.avg;.sum;.img;.G2img;*.zip\|'
1059	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1060	'MAR file (.mar)\|.mar\|'
1061	'GE Image (.avg;.sum)\|.avg;.sum\|'
1062	'ADSC Image (.img)\|.img\|'
1063	'GSAS-II Image (.G2img)\|.G2img\|'
1064	'Zip archive (.zip)\|.zip\|'
1065	'All files (.)\|.',
1066	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1067	try:
1068	if dlg.ShowModal() == wx.ID_OK:
1069	imagefiles = dlg.GetPaths()
1070	imagefiles.sort()
1071	for imagefile in imagefiles:
1072	# if a zip file, open and extract
1073	if os.path.splitext(imagefile)[1].lower() == '.zip':
1074	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1075	if extractedfile is not None and extractedfile != imagefile:
1076	imagefile = extractedfile
1077	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1078	if Comments:
1079	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1080	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1081	Imax = np.amax(Image)
1082	Imin = max(0.0,np.amin(Image)) #force positive
1083	if self.imageDefault:
1084	Data = copy.copy(self.imageDefault)
1085	Data['showLines'] = True
1086	Data['ring'] = []
1087	Data['rings'] = []
1088	Data['cutoff'] = 10
1089	Data['pixLimit'] = 20
1090	Data['edgemin'] = 100000000
1091	Data['calibdmin'] = 0.5
1092	Data['calibskip'] = 0
1093	Data['ellipses'] = []
1094	Data['calibrant'] = ''
1095	else:
1096	Data['type'] = 'PWDR'
1097	Data['color'] = 'Paired'
1098	Data['tilt'] = 0.0
1099	Data['rotation'] = 0.0
1100	Data['showLines'] = False
1101	Data['ring'] = []
1102	Data['rings'] = []
1103	Data['cutoff'] = 10
1104	Data['pixLimit'] = 20
1105	Data['calibdmin'] = 0.5
1106	Data['calibskip'] = 0
1107	Data['edgemin'] = 100000000
1108	Data['ellipses'] = []
1109	Data['calibrant'] = ''
1110	Data['IOtth'] = [2.0,5.0]
1111	Data['LRazimuth'] = [135,225]
1112	Data['azmthOff'] = 0.0
1113	Data['outChannels'] = 2500
1114	Data['outAzimuths'] = 1
1115	Data['centerAzm'] = False
1116	Data['fullIntegrate'] = False
1117	Data['setRings'] = False
1118	Data['background image'] = ['',1.0]
1119	Data['setDefault'] = False
1120	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1121	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1122	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1123	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1124	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1125	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1126	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1127	self.PickId = Id
1128	self.Image = Id
1129	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1130	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1131	finally:
1132	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1133	os.chdir(path)
1134	dlg.Destroy()
1135
1136	def CheckNotebook(self):
1137	'''Make sure the data tree has the minimally expected controls
1138	(BHT) correct?
1139	'''
1140	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1141	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1142	self.PatternTree.SetItemPyData(sub,[''])
1143	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1144	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1145	self.PatternTree.SetItemPyData(sub,{})
1146	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1147	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1148	self.PatternTree.SetItemPyData(sub,{})
1149	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1150	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1151	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1152	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1153	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1154	self.PatternTree.SetItemPyData(sub,{})
1155
1156
1157	class CopyDialog(wx.Dialog):
1158	def __init__(self,parent,title,text,data):
1159	wx.Dialog.__init__(self,parent,-1,title,
1160	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1161	self.data = data
1162	panel = wx.Panel(self)
1163	mainSizer = wx.BoxSizer(wx.VERTICAL)
1164	topLabl = wx.StaticText(panel,-1,text)
1165	mainSizer.Add((10,10),1)
1166	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1167	mainSizer.Add((10,10),1)
1168	ncols = len(data)/40+1
1169	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1170	for id,item in enumerate(self.data):
1171	ckbox = wx.CheckBox(panel,id,item[1])
1172	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1173	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1174	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1175	OkBtn = wx.Button(panel,-1,"Ok")
1176	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1177	cancelBtn = wx.Button(panel,-1,"Cancel")
1178	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1179	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1180	btnSizer.Add((20,20),1)
1181	btnSizer.Add(OkBtn)
1182	btnSizer.Add((20,20),1)
1183	btnSizer.Add(cancelBtn)
1184	btnSizer.Add((20,20),1)
1185
1186	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1187	panel.SetSizer(mainSizer)
1188	panel.Fit()
1189	self.Fit()
1190
1191	def OnCopyChange(self,event):
1192	id = event.GetId()
1193	self.data[id][0] = self.FindWindowById(id).GetValue()
1194
1195	def OnOk(self,event):
1196	parent = self.GetParent()
1197	parent.Raise()
1198	self.EndModal(wx.ID_OK)
1199
1200	def OnCancel(self,event):
1201	parent = self.GetParent()
1202	parent.Raise()
1203	self.EndModal(wx.ID_CANCEL)
1204
1205	def GetData(self):
1206	return self.data
1207
1208	class SumDialog(wx.Dialog):
1209	def __init__(self,parent,title,text,dataType,data):
1210	wx.Dialog.__init__(self,parent,-1,title,
1211	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1212	self.data = data
1213	panel = wx.Panel(self)
1214	mainSizer = wx.BoxSizer(wx.VERTICAL)
1215	topLabl = wx.StaticText(panel,-1,text)
1216	mainSizer.Add((10,10),1)
1217	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1218	mainSizer.Add((10,10),1)
1219	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1220	for id,item in enumerate(self.data[:-1]):
1221	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1222	name.SetEditable(False)
1223	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1224	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1225	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1226	dataGridSizer.Add(scale,0,wx.LEFT,10)
1227	dataGridSizer.Add(name,0,wx.RIGHT,10)
1228	if dataType:
1229	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1230	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1231	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1232	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1233	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1234	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1235	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1236	OkBtn = wx.Button(panel,-1,"Ok")
1237	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1238	cancelBtn = wx.Button(panel,-1,"Cancel")
1239	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1240	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1241	btnSizer.Add((20,20),1)
1242	btnSizer.Add(OkBtn)
1243	btnSizer.Add((20,20),1)
1244	btnSizer.Add(cancelBtn)
1245	btnSizer.Add((20,20),1)
1246
1247	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1248	panel.SetSizer(mainSizer)
1249	panel.Fit()
1250	self.Fit()
1251
1252	def OnScaleChange(self,event):
1253	id = event.GetId()
1254	value = self.FindWindowById(id).GetValue()
1255	try:
1256	self.data[id][0] = float(value)
1257	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1258	except ValueError:
1259	if value and '-' not in value[0]:
1260	print 'bad input - numbers only'
1261	self.FindWindowById(id).SetValue('0.000')
1262
1263	def OnNameChange(self,event):
1264	self.data[-1] = self.name.GetValue()
1265
1266	def OnOk(self,event):
1267	parent = self.GetParent()
1268	parent.Raise()
1269	self.EndModal(wx.ID_OK)
1270
1271	def OnCancel(self,event):
1272	parent = self.GetParent()
1273	parent.Raise()
1274	self.EndModal(wx.ID_CANCEL)
1275
1276	def GetData(self):
1277	return self.data
1278
1279	class ConstraintDialog(wx.Dialog):
1280	'''Window to edit Constraint values
1281	'''
1282	def __init__(self,parent,title,text,data,separator='*'):
1283	wx.Dialog.__init__(self,parent,-1,title,
1284	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1285	self.data = data
1286	panel = wx.Panel(self)
1287	mainSizer = wx.BoxSizer(wx.VERTICAL)
1288	topLabl = wx.StaticText(panel,-1,text)
1289	mainSizer.Add((10,10),1)
1290	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1291	mainSizer.Add((10,10),1)
1292	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1293	for id,item in enumerate(self.data[:-1]):
1294	lbl = item[1]
1295	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1296	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1297	style=wx.ALIGN_RIGHT)
1298	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1299	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1300	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1301	dataGridSizer.Add(name,0,wx.LEFT,10)
1302	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1303	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1304	OkBtn = wx.Button(panel,-1,"Ok")
1305	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1306	cancelBtn = wx.Button(panel,-1,"Cancel")
1307	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1308	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1309	btnSizer.Add((20,20),1)
1310	btnSizer.Add(OkBtn)
1311	btnSizer.Add((20,20),1)
1312	btnSizer.Add(cancelBtn)
1313	btnSizer.Add((20,20),1)
1314
1315	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1316	panel.SetSizer(mainSizer)
1317	panel.Fit()
1318	self.Fit()
1319	self.CenterOnParent()
1320
1321	def OnNameChange(self,event):
1322	self.data[-1] = self.name.GetValue()
1323
1324	def OnScaleChange(self,event):
1325	id = event.GetId()
1326	value = self.FindWindowById(id).GetValue()
1327	try:
1328	self.data[id][0] = float(value)
1329	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1330	except ValueError:
1331	if value and '-' not in value[0]:
1332	print 'bad input - numbers only'
1333	self.FindWindowById(id).SetValue('0.000')
1334
1335	def OnOk(self,event):
1336	parent = self.GetParent()
1337	parent.Raise()
1338	self.EndModal(wx.ID_OK)
1339
1340	def OnCancel(self,event):
1341	parent = self.GetParent()
1342	parent.Raise()
1343	self.EndModal(wx.ID_CANCEL)
1344
1345	def GetData(self):
1346	return self.data
1347
1348	def OnPwdrSum(self,event):
1349	TextList = []
1350	DataList = []
1351	SumList = []
1352	Names = []
1353	Inst = []
1354	SumItemList = []
1355	Comments = ['Sum equals: \n']
1356	if self.PatternTree.GetCount():
1357	item, cookie = self.PatternTree.GetFirstChild(self.root)
1358	while item:
1359	name = self.PatternTree.GetItemText(item)
1360	Names.append(name)
1361	if 'PWDR' in name:
1362	TextList.append([0.0,name])
1363	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1364	if not Inst:
1365	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1366	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1367	if len(TextList) < 2:
1368	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1369	return
1370	TextList.append('default_sum_name')
1371	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1372	try:
1373	if dlg.ShowModal() == wx.ID_OK:
1374	lenX = 0
1375	Xminmax = [0,0]
1376	Xsum = []
1377	Ysum = []
1378	Vsum = []
1379	result = dlg.GetData()
1380	for i,item in enumerate(result[:-1]):
1381	scale,name = item
1382	data = DataList[i]
1383	if scale:
1384	Comments.append("%10.3f %s" % (scale,' * '+name))
1385	x,y,w,yc,yb,yd = data #numpy arrays!
1386	v = 1./w
1387	if lenX:
1388	if lenX != len(x):
1389	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1390	'\nExpected:'+str(lenX)+ \
1391	'\nFound: '+str(len(x))+'\nfor '+name)
1392	return
1393	else:
1394	lenX = len(x)
1395	if Xminmax[1]:
1396	if Xminmax != [x[0],x[-1]]:
1397	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1398	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1399	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1400	return
1401	else:
1402	for j,yi in enumerate(y):
1403	Ysum[j] += scale*yi
1404	Vsum[j] += abs(scale)*v[j]
1405	else:
1406	Xminmax = [x[0],x[-1]]
1407	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1408	for j,yi in enumerate(y):
1409	Xsum.append(x[j])
1410	Ysum.append(scale*yi)
1411	Vsum.append(abs(scale*v[j]))
1412	Wsum = 1./np.array(Vsum)
1413	outname = 'PWDR '+result[-1]
1414	Id = 0
1415	if outname in Names:
1416	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1417	try:
1418	if dlg2.ShowModal() == wx.ID_OK:
1419	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1420	self.PatternTree.Delete(Id)
1421	finally:
1422	dlg2.Destroy()
1423	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1424	if Id:
1425	Sample = G2pdG.SetDefaultSample()
1426	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1427	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1428	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1429	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1430	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1431	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1432	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1433	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1434	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1435	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1436	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1437	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1438	self.PatternTree.SelectItem(Id)
1439	self.PatternTree.Expand(Id)
1440
1441	finally:
1442	dlg.Destroy()
1443
1444	def OnImageSum(self,event):
1445	TextList = []
1446	DataList = []
1447	SumList = []
1448	Names = []
1449	Inst = []
1450	SumItemList = []
1451	Comments = ['Sum equals: \n']
1452	if self.PatternTree.GetCount():
1453	item, cookie = self.PatternTree.GetFirstChild(self.root)
1454	while item:
1455	name = self.PatternTree.GetItemText(item)
1456	Names.append(name)
1457	if 'IMG' in name:
1458	TextList.append([0.0,name])
1459	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1460	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1461	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1462	if len(TextList) < 2:
1463	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1464	return
1465	TextList.append('default_sum_name')
1466	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1467	try:
1468	if dlg.ShowModal() == wx.ID_OK:
1469	imSize = 0
1470	result = dlg.GetData()
1471	First = True
1472	Found = False
1473	for i,item in enumerate(result[:-1]):
1474	scale,name = item
1475	data = DataList[i]
1476	if scale:
1477	Found = True
1478	Comments.append("%10.3f %s" % (scale,' * '+name))
1479	Npix,imagefile = data
1480	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1481	if First:
1482	newImage = np.zeros_like(image)
1483	First = False
1484	if imSize:
1485	if imSize != Npix:
1486	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1487	'\nExpected:'+str(imSize)+ \
1488	'\nFound: '+str(Npix)+'\nfor '+name)
1489	return
1490	newImage = newImage+scale*image
1491	else:
1492	imSize = Npix
1493	newImage = newImage+scale*image
1494	del(image)
1495	if not Found:
1496	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1497	return
1498
1499	newImage = np.asfarray(newImage,dtype=np.float32)
1500	outname = 'IMG '+result[-1]
1501	Id = 0
1502	if outname in Names:
1503	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1504	try:
1505	if dlg2.ShowModal() == wx.ID_OK:
1506	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1507	finally:
1508	dlg2.Destroy()
1509	else:
1510	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1511	if Id:
1512	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1513	'G2img files (.G2img)\|.G2img',
1514	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1515	if dlg.ShowModal() == wx.ID_OK:
1516	newimagefile = dlg.GetPath()
1517	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1518	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1519	Imax = np.amax(newImage)
1520	Imin = np.amin(newImage)
1521	newImage = []
1522	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1523	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1524	del(newImage)
1525	if self.imageDefault:
1526	Data = copy.copy(self.imageDefault)
1527	Data['showLines'] = True
1528	Data['ring'] = []
1529	Data['rings'] = []
1530	Data['cutoff'] = 10
1531	Data['pixLimit'] = 20
1532	Data['ellipses'] = []
1533	Data['calibrant'] = ''
1534	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1535	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1536	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1537	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1538	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
1539	self.PatternTree.SelectItem(Id)
1540	self.PatternTree.Expand(Id)
1541	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1542	self.Image = self.PickId
1543	finally:
1544	dlg.Destroy()
1545
1546	def OnAddPhase(self,event):
1547	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1548	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1549	else:
1550	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1551	PhaseName = ''
1552	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1553	style=wx.OK)
1554	if dlg.ShowModal() == wx.ID_OK:
1555	PhaseName = dlg.GetValue()
1556	dlg.Destroy()
1557	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1558	E,SGData = G2spc.SpcGroup('P 1')
1559	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1560
1561	def OnDeletePhase(self,event):
1562	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1563	if self.dataFrame:
1564	self.dataFrame.Clear()
1565	TextList = []
1566	DelList = []
1567	DelItemList = []
1568	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1569	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1570	else:
1571	return
1572	if sub:
1573	item, cookie = self.PatternTree.GetFirstChild(sub)
1574	while item:
1575	TextList.append(self.PatternTree.GetItemText(item))
1576	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1577	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1578	try:
1579	if dlg.ShowModal() == wx.ID_OK:
1580	result = dlg.GetSelections()
1581	for i in result: DelList.append([i,TextList[i]])
1582	item, cookie = self.PatternTree.GetFirstChild(sub)
1583	i = 0
1584	while item:
1585	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1586	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1587	i += 1
1588	for item in DelItemList:
1589	name = self.PatternTree.GetItemText(item)
1590	self.PatternTree.Delete(item)
1591	self.G2plotNB.Delete(name)
1592	item, cookie = self.PatternTree.GetFirstChild(self.root)
1593	while item:
1594	name = self.PatternTree.GetItemText(item)
1595	if 'PWDR' in name:
1596	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1597	refList = self.PatternTree.GetItemPyData(Id)
1598	for i,item in DelList:
1599	del(refList[item])
1600	self.PatternTree.SetItemPyData(Id,refList)
1601	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1602	finally:
1603	dlg.Destroy()
1604
1605	def OnRenameData(self,event):
1606	name = self.PatternTree.GetItemText(self.PickId)
1607	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1608	dataType = name[:name.index(' ')+1] #includes the ' '
1609	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1610	defaultValue=name[name.index(' ')+1:])
1611	try:
1612	if dlg.ShowModal() == wx.ID_OK:
1613	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1614	finally:
1615	dlg.Destroy()
1616
1617	def GetFileList(self,fileType,skip=None): #potentially useful?
1618	fileList = []
1619	Source = ''
1620	id, cookie = self.PatternTree.GetFirstChild(self.root)
1621	while id:
1622	name = self.PatternTree.GetItemText(id)
1623	if fileType in name:
1624	if id == skip:
1625	Source = name
1626	else:
1627	fileList.append([False,name,id])
1628	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1629	if skip:
1630	return fileList,Source
1631	else:
1632	return fileList
1633
1634	def OnDataDelete(self, event):
1635	TextList = ['All Data']
1636	DelList = []
1637	DelItemList = []
1638	ifPWDR = False
1639	ifIMG = False
1640	ifHKLF = False
1641	ifPDF = False
1642	if self.PatternTree.GetCount():
1643	item, cookie = self.PatternTree.GetFirstChild(self.root)
1644	while item:
1645	name = self.PatternTree.GetItemText(item)
1646	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1647	if 'PWDR' in name: ifPWDR = True
1648	if 'IMG' in name: ifIMG = True
1649	if 'HKLF' in name: ifHKLF = True
1650	if 'PDF' in name: ifPDF = True
1651	TextList.append(name)
1652	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1653	if ifPWDR: TextList.insert(1,'All PWDR')
1654	if ifIMG: TextList.insert(1,'All IMG')
1655	if ifHKLF: TextList.insert(1,'All HKLF')
1656	if ifPDF: TextList.insert(1,'All PDF')
1657	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1658	try:
1659	if dlg.ShowModal() == wx.ID_OK:
1660	result = dlg.GetSelections()
1661	for i in result: DelList.append(TextList[i])
1662	if 'All Data' in DelList:
1663	DelList = [item for item in TextList if item[:3] != 'All']
1664	elif 'All PWDR' in DelList:
1665	DelList = [item for item in TextList if item[:4] == 'PWDR']
1666	elif 'All IMG' in DelList:
1667	DelList = [item for item in TextList if item[:3] == 'IMG']
1668	elif 'All HKLF' in DelList:
1669	DelList = [item for item in TextList if item[:4] == 'HKLF']
1670	elif 'All PDF' in DelList:
1671	DelList = [item for item in TextList if item[:3] == 'PDF']
1672	item, cookie = self.PatternTree.GetFirstChild(self.root)
1673	while item:
1674	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1675	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1676	for item in DelItemList:
1677	self.PatternTree.Delete(item)
1678	self.PickId = 0
1679	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
1680	finally:
1681	dlg.Destroy()
1682
1683	def OnFileOpen(self, event):
1684	result = ''
1685	Id = 0
1686	if self.PatternTree.GetChildrenCount(self.root,False):
1687	if self.dataFrame:
1688	self.dataFrame.Clear()
1689	dlg = wx.MessageDialog(
1690	self,
1691	'Do you want to overwrite the current project? '
1692	'Any unsaved changes will be lost. Press OK to continue.',
1693	'Overwrite?', wx.OK \| wx.CANCEL)
1694	try:
1695	result = dlg.ShowModal()
1696	if result == wx.ID_OK:
1697	self.PatternTree.DeleteChildren(self.root)
1698	self.GSASprojectfile = ''
1699	if self.HKL: self.HKL = []
1700	if self.G2plotNB.plotList:
1701	self.G2plotNB.clear()
1702	finally:
1703	dlg.Destroy()
1704	if result != wx.ID_CANCEL:
1705	if self.dataDisplay: self.dataDisplay.Destroy()
1706	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1707	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1708	try:
1709	if dlg.ShowModal() == wx.ID_OK:
1710	self.GSASprojectfile = dlg.GetPath()
1711	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1712	self.dirname = dlg.GetDirectory()
1713	G2IO.ProjFileOpen(self)
1714	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1715	self.PatternTree.Expand(self.root)
1716	self.HKL = []
1717	item, cookie = self.PatternTree.GetFirstChild(self.root)
1718	while item and not Id:
1719	name = self.PatternTree.GetItemText(item)
1720	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1721	Id = item
1722	elif name == 'Controls':
1723	data = self.PatternTree.GetItemPyData(item)
1724	if data:
1725	self.Refine.Enable(True)
1726	self.SeqRefine.Enable(True)
1727	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1728	if Id:
1729	self.PatternTree.SelectItem(Id)
1730	self.CheckNotebook()
1731	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1732	finally:
1733	dlg.Destroy()
1734
1735	def OnFileClose(self, event):
1736	if self.dataFrame:
1737	self.dataFrame.Clear()
1738	self.dataFrame.SetLabel('GSAS-II data display')
1739	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1740	try:
1741	result = dlg.ShowModal()
1742	if result == wx.ID_OK:
1743	self.OnFileSaveMenu(event)
1744	if result != wx.ID_CANCEL:
1745	self.GSASprojectfile = ''
1746	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1747	self.PatternTree.DeleteChildren(self.root)
1748	if self.HKL: self.HKL = []
1749	if self.G2plotNB.plotList:
1750	self.G2plotNB.clear()
1751	finally:
1752	dlg.Destroy()
1753
1754	def OnFileSave(self, event):
1755	if self.GSASprojectfile:
1756	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1757	G2IO.ProjFileSave(self)
1758	else:
1759	self.OnFileSaveas(event)
1760
1761	def OnFileSaveas(self, event):
1762	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1763	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1764	try:
1765	if dlg.ShowModal() == wx.ID_OK:
1766	self.GSASprojectfile = dlg.GetPath()
1767	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1768	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
1769	self.SetTitle("GSAS-II data tree: "+
1770	os.path.split(self.GSASprojectfile)[1])
1771	G2IO.ProjFileSave(self)
1772	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1773	finally:
1774	dlg.Destroy()
1775
1776	def ExitMain(self, event):
1777	if self.undofile:
1778	os.remove(self.undofile)
1779	sys.exit()
1780
1781	def OnFileExit(self, event):
1782	if self.dataFrame:
1783	self.dataFrame.Clear()
1784	self.dataFrame.Destroy()
1785	self.Close()
1786
1787	def OnExportPatterns(self,event):
1788	names = ['All']
1789	exports = []
1790	item, cookie = self.PatternTree.GetFirstChild(self.root)
1791	while item:
1792	name = self.PatternTree.GetItemText(item)
1793	if 'PWDR' in name:
1794	names.append(name)
1795	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1796	if names:
1797	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1798	if dlg.ShowModal() == wx.ID_OK:
1799	sel = dlg.GetSelections()
1800	if sel[0] == 0:
1801	exports = names[1:]
1802	else:
1803	for x in sel:
1804	exports.append(names[x])
1805	dlg.Destroy()
1806	if exports:
1807	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1808	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1809	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1810	try:
1811	if dlg.ShowModal() == wx.ID_OK:
1812	powderfile = dlg.GetPath()
1813	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1814	if 'fxye' in powderfile:
1815	G2IO.powderFxyeSave(self,exports,powderfile)
1816	else: #just xye
1817	G2IO.powderXyeSave(self,exports,powderfile)
1818	finally:
1819	dlg.Destroy()
1820
1821	def OnExportPeakList(self,event):
1822	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1823	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1824	try:
1825	if dlg.ShowModal() == wx.ID_OK:
1826	self.peaklistfile = dlg.GetPath()
1827	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1828	file = open(self.peaklistfile,'w')
1829	item, cookie = self.PatternTree.GetFirstChild(self.root)
1830	while item:
1831	name = self.PatternTree.GetItemText(item)
1832	if 'PWDR' in name:
1833	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1834	while item2:
1835	name2 = self.PatternTree.GetItemText(item2)
1836	if name2 == 'Peak List':
1837	peaks = self.PatternTree.GetItemPyData(item2)
1838	file.write("%s \n" % (name+' Peak List'))
1839	for peak in peaks:
1840	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1841	(peak[0],peak[2],peak[4],peak[6]))
1842	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1843	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1844	file.close()
1845	finally:
1846	dlg.Destroy()
1847
1848	def OnExportHKL(self,event):
1849	event.Skip()
1850
1851	def OnExportPDF(self,event):
1852	#need S(Q) and G(R) to be saved here - probably best from selection?
1853	names = ['All']
1854	exports = []
1855	item, cookie = self.PatternTree.GetFirstChild(self.root)
1856	while item:
1857	name = self.PatternTree.GetItemText(item)
1858	if 'PDF' in name:
1859	names.append(name)
1860	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1861	if names:
1862	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1863	if dlg.ShowModal() == wx.ID_OK:
1864	sel = dlg.GetSelections()
1865	if sel[0] == 0:
1866	exports = names[1:]
1867	else:
1868	for x in sel:
1869	exports.append(names[x])
1870	dlg.Destroy()
1871	if exports:
1872	G2IO.PDFSave(self,exports)
1873
1874	def OnExportPhase(self,event):
1875	event.Skip()
1876
1877	def OnExportCIF(self,event):
1878	event.Skip()
1879
1880	def OnMakePDFs(self,event):
1881	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
1882	TextList = ['All PWDR']
1883	PDFlist = []
1884	Names = []
1885	if self.PatternTree.GetCount():
1886	id, cookie = self.PatternTree.GetFirstChild(self.root)
1887	while id:
1888	name = self.PatternTree.GetItemText(id)
1889	Names.append(name)
1890	if 'PWDR' in name:
1891	TextList.append(name)
1892	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1893	if len(TextList) == 1:
1894	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
1895	return
1896	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
1897	try:
1898	if dlg.ShowModal() == wx.ID_OK:
1899	result = dlg.GetSelections()
1900	for i in result: PDFlist.append(TextList[i])
1901	if 0 in result:
1902	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
1903	for item in PDFlist:
1904	PWDRname = item[4:]
1905	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
1906	Data = {
1907	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
1908	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
1909	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
1910	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
1911	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
1912	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
1913	'Lorch':True,}
1914	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
1915	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
1916	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
1917	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
1918	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
1919	self.ExportPDF.Enable(True)
1920	finally:
1921	dlg.Destroy()
1922
1923	def GetPWDRdatafromTree(self,PWDRname):
1924	''' Returns powder data from GSASII tree
1925	input:
1926	PWDRname = powder histogram name as obtained from GetHistogramNames
1927	return:
1928	PWDRdata = powder data dictionary with:
1929	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
1930	'''
1931	PWDRdata = {}
1932	try:
1933	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
1934	except ValueError:
1935	PWDRdata['wtFactor'] = 1.0
1936	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
1937	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
1938	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
1939	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
1940	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
1941	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
1942	if 'ranId' not in PWDRdata['Sample Parameters']:
1943	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
1944	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
1945	return PWDRdata
1946
1947	def GetHKLFdatafromTree(self,HKLFname):
1948	''' Returns single crystal data from GSASII tree
1949	input:
1950	HKLFname = single crystal histogram name as obtained from GetHistogramNames
1951	return:
1952	HKLFdata = single crystal data list of reflections: for each reflection:
1953	HKLF =
1954	'''
1955	HKLFdata = {}
1956	try:
1957	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
1958	except ValueError:
1959	HKLFdata['wtFactor'] = 1.0
1960	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
1961	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
1962	return HKLFdata
1963
1964	def GetPhaseData(self):
1965	phaseData = {}
1966	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1967	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1968	else:
1969	print 'no phases to be refined'
1970	return
1971	if sub:
1972	item, cookie = self.PatternTree.GetFirstChild(sub)
1973	while item:
1974	phaseName = self.PatternTree.GetItemText(item)
1975	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
1976	if 'ranId' not in phaseData[phaseName]:
1977	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
1978	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1979	return phaseData
1980
1981	def GetUsedHistogramsAndPhasesfromTree(self):
1982	''' Returns all histograms that are found in any phase
1983	and any phase that uses a histogram
1984	return:
1985	Histograms = dictionary of histograms as {name:data,...}
1986	Phases = dictionary of phases that use histograms
1987	'''
1988	phaseData = self.GetPhaseData()
1989	if not phaseData:
1990	return {},{}
1991	Histograms = {}
1992	Phases = {}
1993	pId = 0
1994	hId = 0
1995	for phase in phaseData:
1996	Phase = phaseData[phase]
1997	if Phase['Histograms']:
1998	if phase not in Phases:
1999	Phase['pId'] = pId
2000	pId += 1
2001	Phases[phase] = Phase
2002	for hist in Phase['Histograms']:
2003	if hist not in Histograms:
2004	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2005	if 'PWDR' in hist[:4]:
2006	Histograms[hist] = self.GetPWDRdatafromTree(item)
2007	elif 'HKLF' in hist[:4]:
2008	Histograms[hist] = self.GetHKLFdatafromTree(item)
2009	#future restraint, etc. histograms here
2010	Histograms[hist]['hId'] = hId
2011	hId += 1
2012	return Histograms,Phases
2013
2014	class ViewParmDialog(wx.Dialog):
2015	def __init__(self,parent,title,parmDict):
2016	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2017	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2018	panel = wx.Panel(self,size=(300,430))
2019	parmNames = parmDict.keys()
2020	parmNames.sort()
2021	parmText = ' p:h:Parameter refine? value\n'
2022	for name in parmNames:
2023	parmData = parmDict[name]
2024	try:
2025	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2026	except TypeError:
2027	pass
2028	parmTable = wx.TextCtrl(panel,-1,parmText,
2029	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2030	mainSizer = wx.BoxSizer(wx.VERTICAL)
2031	mainSizer.Add(parmTable)
2032	panel.SetSizer(mainSizer)
2033
2034	def OnViewLSParms(self,event):
2035	parmDict = {}
2036	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2037	print Histograms.keys()
2038	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,RestraintDict=None,Print=False)
2039	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
2040	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
2041	varyList = phaseVary+hapVary+histVary
2042	parmDict.update(phaseDict)
2043	parmDict.update(hapDict)
2044	parmDict.update(histDict)
2045	for parm in parmDict:
2046	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2047	'Omega','Chi','Phi','nDebye','nPeaks']:
2048	parmDict[parm] = [parmDict[parm],' ']
2049	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2050	parmDict[parm] = [parmDict[parm],' ']
2051	elif parm in varyList:
2052	parmDict[parm] = [parmDict[parm],'True']
2053	else:
2054	parmDict[parm] = [parmDict[parm],'False']
2055	parmDict[' Num refined'] = [len(varyList),'']
2056	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2057	try:
2058	if dlg.ShowModal() == wx.ID_OK:
2059	print 'do something with changes?? - No!'
2060	finally:
2061	dlg.Destroy()
2062
2063	def OnRefine(self,event):
2064	self.OnFileSave(event)
2065	# check that constraints are OK here
2066	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2067	if errmsg:
2068	print('Error in constraints:\n'+errmsg+
2069	'\nRefinement not possible')
2070	self.ErrorDialog('Constraint Error',
2071	'Error in constraints:\n'+errmsg+
2072	'\nRefinement not possible')
2073	return
2074	if warnmsg:
2075	print('Conflict between refinment flag settings and constraints:\n'+
2076	warnmsg+'\nRefinement not possible')
2077	self.ErrorDialog('Refinement Flag Error',
2078	'Conflict between refinment flag settings and constraints:\n'+
2079	warnmsg+
2080	'\nRefinement not possible')
2081	return
2082	#works - but it'd be better if it could restore plots
2083	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2084	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2085	screenSize = wx.ClientDisplayRect()
2086	Size = dlg.GetSize()
2087	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2088	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2089	dlg.SetSize(Size)
2090	Rw = 100.00
2091	try:
2092	Rw = G2str.Refine(self.GSASprojectfile,dlg)
2093	finally:
2094	dlg.Destroy()
2095	oldId = self.PatternTree.GetSelection()
2096	oldName = self.PatternTree.GetItemText(oldId)
2097	parentId = self.PatternTree.GetItemParent(oldId)
2098	parentName = ''
2099	if parentId:
2100	parentName = self.PatternTree.GetItemText(parentId)
2101	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2102	try:
2103	if dlg.ShowModal() == wx.ID_OK:
2104	Id = 0
2105	self.PatternTree.DeleteChildren(self.root)
2106	if self.HKL: self.HKL = []
2107	if self.G2plotNB.plotList:
2108	self.G2plotNB.clear()
2109	G2IO.ProjFileOpen(self)
2110	item, cookie = self.PatternTree.GetFirstChild(self.root)
2111	while item and not Id:
2112	name = self.PatternTree.GetItemText(item)
2113	if name[:4] in ['PWDR','HKLF']:
2114	Id = item
2115	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2116	if parentName:
2117	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2118	if parentId:
2119	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2120	else:
2121	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2122	self.PatternTree.SelectItem(itemId)
2123	elif Id:
2124	self.PatternTree.SelectItem(Id)
2125	finally:
2126	dlg.Destroy()
2127
2128	def OnSeqRefine(self,event):
2129	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2130	if not Id:
2131	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2132	self.PatternTree.SetItemPyData(Id,{})
2133	self.OnFileSave(event)
2134	# check that constraints are OK here
2135	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2136	if errmsg:
2137	print('Error in constraints:\n'+errmsg+
2138	'\nRefinement not possible')
2139	self.ErrorDialog('Constraint Error',
2140	'Error in constraints:\n'+errmsg+
2141	'\nRefinement not possible')
2142	return
2143	if warnmsg:
2144	print('Conflict between refinment flag settings and constraints:\n'+
2145	warnmsg+'\nRefinement not possible')
2146	self.ErrorDialog('Refinement Flag Error',
2147	'Conflict between refinment flag settings and constraints:\n'+
2148	warnmsg+'\nRefinement not possible')
2149	return
2150	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2151	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2152	screenSize = wx.ClientDisplayRect()
2153	Size = dlg.GetSize()
2154	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2155	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2156	dlg.SetSize(Size)
2157	try:
2158	G2str.SeqRefine(self.GSASprojectfile,dlg)
2159	finally:
2160	dlg.Destroy()
2161	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2162	try:
2163	if dlg.ShowModal() == wx.ID_OK:
2164	Id = 0
2165	self.PatternTree.DeleteChildren(self.root)
2166	if self.HKL: self.HKL = []
2167	if self.G2plotNB.plotList:
2168	self.G2plotNB.clear()
2169	G2IO.ProjFileOpen(self)
2170	item, cookie = self.PatternTree.GetFirstChild(self.root)
2171	while item and not Id:
2172	name = self.PatternTree.GetItemText(item)
2173	if name[:4] in ['PWDR','HKLF']:
2174	Id = item
2175	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2176	if Id:
2177	self.PatternTree.SelectItem(Id)
2178	finally:
2179	dlg.Destroy()
2180
2181	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2182	result = None
2183	if parent is None:
2184	dlg = wx.MessageDialog(self, message, title, wtype)
2185	else:
2186	dlg = wx.MessageDialog(parent, message, title, wtype)
2187	dlg.CenterOnParent() # not working on Mac
2188	try:
2189	result = dlg.ShowModal()
2190	finally:
2191	dlg.Destroy()
2192	return result
2193
2194	class GSASIImain(wx.App):
2195	def OnInit(self):
2196	self.main = GSASII(None)
2197	self.main.Show()
2198	self.SetTopWindow(self.main)
2199	return True
2200
2201	def main():
2202	application = GSASIImain(0)
2203	if wxInspector: wxeye.InspectionTool().Show()
2204
2205	#application.main.OnRefine(None)
2206	application.MainLoop()
2207
2208	if __name__ == '__main__':
2209	main()

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