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source: trunk/GSASII.py @ 884

Last change on this file since 884 was 884, checked in by toby, 10 years ago
add histogram input from a GPX file; minor import fixes
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 107.4 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2013-04-12 04:29:11 +0000 (Fri, 12 Apr 2013) $
6	# $Author: toby $
7	# $Revision: 884 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 884 2013-04-12 04:29:11Z toby $
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: 884 $")
60	import GSASIIIO as G2IO
61	import GSASIIgrid as G2gd
62	import GSASIIplot as G2plt
63	import GSASIIpwd as G2pwd
64	import GSASIIpwdGUI as G2pdG
65	import GSASIIspc as G2spc
66	import GSASIIstruct as G2str
67	import GSASIImapvars as G2mv
68	import GSASIIsolve as G2sol
69
70	#wx inspector - use as needed
71	wxInspector = False
72
73	# print versions
74	print "Python module versions loaded:"
75	print "python: ",sys.version[:5]
76	print "wxpython: ",wx.__version__
77	print "matplotlib: ",mpl.__version__
78	print "numpy: ",np.__version__
79	print "scipy: ",sp.__version__
80	print "OpenGL: ",ogl.__version__
81	try:
82	import mkl
83	print "Max threads ",mkl.get_max_threads()
84	except:
85	pass
86	# print "MKL module not present"
87	__version__ = '0.2.0'
88	G2gd.__version__ = __version__
89	print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber())
90
91	# useful degree trig functions
92	sind = lambda x: math.sin(x*math.pi/180.)
93	cosd = lambda x: math.cos(x*math.pi/180.)
94	tand = lambda x: math.tan(x*math.pi/180.)
95	asind = lambda x: 180.*math.asin(x)/math.pi
96	acosd = lambda x: 180.*math.acos(x)/math.pi
97	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
98
99	def create(parent):
100	return GSASII(parent)
101
102	class GSASII(wx.Frame):
103
104	def _Add_FileMenuItems(self, parent):
105	item = parent.Append(
106	help='Open a gsasii project file (*.gpx)', id=wx.ID_ANY,
107	kind=wx.ITEM_NORMAL,text='&Open project...')
108	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId())
109	item = parent.Append(
110	help='Save project to old file', id=wx.ID_ANY,
111	kind=wx.ITEM_NORMAL,text='&Save project')
112	self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId())
113	item = parent.Append(
114	help='Save project to new file', id=wx.ID_ANY,
115	kind=wx.ITEM_NORMAL,text='Save As...')
116	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId())
117	item = parent.Append(
118	help='Close project, saving is optional', id=wx.ID_ANY,
119	kind=wx.ITEM_NORMAL,text='&Close project')
120	self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId())
121	item = parent.Append(
122	help='Exit from gsasii', id=wx.ID_ANY,
123	kind=wx.ITEM_NORMAL,text='&Exit')
124	self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId())
125
126	def _Add_DataMenuItems(self,parent):
127	item = parent.Append(
128	help='',id=wx.ID_ANY,
129	kind=wx.ITEM_NORMAL,
130	text='Read image data...')
131	self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId())
132	item = parent.Append(
133	help='',id=wx.ID_ANY,
134	kind=wx.ITEM_NORMAL,
135	text='Read Powder Pattern Peaks...')
136	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId())
137	item = parent.Append(
138	help='',id=wx.ID_ANY,
139	kind=wx.ITEM_NORMAL,
140	text='Sum powder data')
141	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId())
142	item = parent.Append(
143	help='',id=wx.ID_ANY,
144	kind=wx.ITEM_NORMAL,
145	text='Sum image data')
146	self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId())
147	item = parent.Append(
148	help='',id=wx.ID_ANY,
149	kind=wx.ITEM_NORMAL,
150	text='Add phase')
151	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId())
152	item = parent.Append(
153	help='',id=wx.ID_ANY,
154	kind=wx.ITEM_NORMAL,
155	text='Delete phase')
156	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId())
157	item = parent.Append(
158	help='',id=wx.ID_ANY,
159	kind=wx.ITEM_NORMAL,
160	text='Rename data')
161	self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId())
162	item = parent.Append(
163	help='',id=wx.ID_ANY,
164	kind=wx.ITEM_NORMAL,
165	text='Delete data')
166	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId())
167
168	def _Add_CalculateMenuItems(self,parent):
169	item = parent.Append(help='Make new PDFs from selected powder patterns',
170	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs')
171	self.MakePDF.append(item)
172	# item.Enable(False)
173	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId())
174
175	item = parent.Append(help='View least squares parameters',
176	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms')
177	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=item.GetId())
178
179	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
180	text='&Refine')
181	self.Refine.append(item)
182	item.Enable(False)
183	self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId())
184
185	item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL,
186	text='Sequental refine')
187	self.SeqRefine.append(item)
188	item.Enable(False)
189	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId())
190
191	def _init_Imports(self):
192	'''import all the G2phase.py & G2sfact.py & G2pwd*.py files that
193	are found in the path
194	'''
195
196	self.ImportPhaseReaderlist = []
197	self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase')
198	self.ImportSfactReaderlist = []
199	self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor')
200	self.ImportPowderReaderlist = []
201	self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data')
202	self.ImportMenuId = {}
203
204	def _init_Import_routines(self,prefix,readerlist,errprefix):
205	'''import all the import readers matching the prefix
206	'''
207	#path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
208	#pathlist = sys.path[:]
209	#if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
210	path2GSAS2 = os.path.join(
211	os.path.dirname(os.path.realpath(__file__)), # location of this file
212	'imports')
213	pathlist = sys.path[:]
214	if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
215
216	filelist = []
217	for path in pathlist:
218	for filename in glob.iglob(os.path.join(
219	path,
220	"G2"+prefix+"*.py")):
221	filelist.append(filename)
222	#print 'debug: found',filename
223	filelist = sorted(list(set(filelist))) # remove duplicates
224	for filename in filelist:
225	path,rootname = os.path.split(filename)
226	pkg = os.path.splitext(rootname)[0]
227	try:
228	fp = None
229	fp, fppath,desc = imp.find_module(pkg,[path,])
230	pkg = imp.load_module(pkg,fp,fppath,desc)
231	for clss in inspect.getmembers(pkg): # find classes defined in package
232	if clss[0].startswith('_'): continue
233	if inspect.isclass(clss[1]):
234	# check if we have the required methods
235	for m in 'Reader','ExtensionValidator','ContentsValidator':
236	if not hasattr(clss[1],m): break
237	if not callable(getattr(clss[1],m)): break
238	else:
239	reader = clss[1]() # create an import instance
240	readerlist.append(reader)
241	except AttributeError:
242	print 'Import_'+errprefix+': Attribute Error'+str(filename)
243	pass
244	except ImportError:
245	print 'Import_'+errprefix+': Error importing file'+str(filename)
246	pass
247	if fp: fp.close()
248
249	def OnImportGeneric(self,reader,readerlist,label,multiple=False):
250	'''Call the requested import reader or all of the appropriate
251	import readers in response to a menu item
252	'''
253	self.lastimport = ''
254	self.zipfile = None
255	if reader is None:
256	multiple = False
257	#print "use all formats"
258	choices = "any file (.)\|."
259	choices += "\|zip archive (.zip)\|*.zip"
260	extdict = {}
261	# compile a list of allowed extensions
262	for rd in readerlist:
263	fmt = rd.formatName
264	for extn in rd.extensionlist:
265	if not extdict.get(extn): extdict[extn] = []
266	extdict[extn] += [fmt,]
267	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
268	fmt = ''
269	for f in extdict[extn]:
270	if fmt != "": fmt += ', '
271	fmt += f
272	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
273	else:
274	readerlist = [reader,]
275	# compile a list of allowed extensions
276	choices = reader.formatName + " file ("
277	w = ""
278	for extn in reader.extensionlist:
279	if w != "": w += ";"
280	w += "*" + extn
281	choices += w + ")\|" + w
282	choices += "\|zip archive (.zip)\|*.zip"
283	if not reader.strictExtension:
284	choices += "\|any file (.)\|."
285	# get the file(s)
286	if multiple:
287	mode = style=wx.OPEN \| wx.CHANGE_DIR \| wx.MULTIPLE
288	else:
289	mode = style=wx.OPEN \| wx.CHANGE_DIR
290	dlg = wx.FileDialog(self, message="Choose "+label+" input file",
291	defaultFile="",wildcard=choices, style=mode)
292	try:
293	if dlg.ShowModal() == wx.ID_OK:
294	if multiple:
295	filelist = dlg.GetPaths()
296	if len(filelist) == 0: return []
297	else:
298	filename = dlg.GetPath()
299	filelist = [filename,]
300	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
301	else: # cancel was pressed
302	return []
303	finally:
304	dlg.Destroy()
305	rd_list = []
306	filelist1 = []
307	for filename in filelist:
308	# is this a zip file?
309	if os.path.splitext(filename)[1].lower() == '.zip':
310	extractedfiles = G2IO.ExtractFileFromZip(
311	filename,parent=self,
312	multipleselect=True)
313	if extractedfiles is None: continue # error or Cancel
314	if extractedfiles != filename:
315	self.zipfile = filename # save zip name
316	filelist1 += extractedfiles
317	continue
318	filelist1.append(filename)
319	filelist = filelist1
320	for filename in filelist:
321	# is this a zip file?
322	if os.path.splitext(filename)[1].lower() == '.zip':
323	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
324	if extractedfile is None: continue # error or Cancel
325	if extractedfile != filename:
326	filename,self.zipfile = extractedfile,filename # now use the file that was created
327	# set what formats are compatible with this file
328	primaryReaders = []
329	secondaryReaders = []
330	for reader in readerlist:
331	flag = reader.ExtensionValidator(filename)
332	if flag is None:
333	secondaryReaders.append(reader)
334	elif flag:
335	primaryReaders.append(reader)
336	if len(secondaryReaders) + len(primaryReaders) == 0:
337	self.ErrorDialog('No Format','No matching format for file '+filename)
338	return []
339
340	fp = None
341	msg = ''
342	try:
343	fp = open(filename,'Ur')
344	if len(filelist) == 1:
345	# confirm we have the right file
346	rdmsg = 'File '+str(filename)+' begins:\n\n'
347	for i in range(3):
348	rdmsg += fp.readline()
349	rdmsg += '\n\nDo you want to read this file?'
350	if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII
351	rdmsg = 'File '+str(
352	filename)+' is a binary file. Do you want to read this file?'
353	result = wx.ID_NO
354	# it would be better to use something that
355	# would resize better, but this will do for now
356	dlg = wx.MessageDialog(
357	self, rdmsg,
358	'Is this the file you want?',
359	wx.YES_NO \| wx.ICON_QUESTION,
360	)
361	dlg.SetSize((700,300)) # does not resize on Mac
362	try:
363	result = dlg.ShowModal()
364	finally:
365	dlg.Destroy()
366	if result == wx.ID_NO: return []
367
368	self.lastimport = filename
369	# try the file first with Readers that specify the
370	# files extension and later with ones that allow it
371	flag = False
372	for rd in primaryReaders+secondaryReaders:
373	try:
374	fp.seek(0) # rewind
375	if not rd.ContentsValidator(fp): continue # rejected on cursory check
376	repeat = True
377	rdbuffer = {} # create temporary storage for file reader
378	block = 0
379	while repeat:
380	block += 1
381	repeat = False
382	fp.seek(0) # rewind
383	rd.objname = os.path.basename(filename)
384	flag = rd.Reader(filename,fp,self,
385	buffer=rdbuffer,
386	blocknum=block)
387	if flag:
388	rd_list.append(copy.deepcopy(rd)) # success
389	if rd.repeat: repeat = True
390	except:
391	import traceback
392	print traceback.format_exc()
393	msg += '\nError reading file '+filename+' with format '+ rd.formatName
394	#self.ErrorDialog('Read Error',
395	# 'Error reading file '+filename
396	# +' with format '+ rd.formatName)
397	continue
398	if flag:
399	if rd.warnings:
400	self.ErrorDialog('Read Warning','The '+ rd.formatName+
401	' reader reported a warning message:\n\n'+
402	rd.warnings)
403	break # success reading
404	else:
405	self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)
406	except:
407	import traceback
408	print traceback.format_exc()
409	self.ErrorDialog('Open Error','Error on open of file '+filename)
410	if fp: fp.close()
411	return rd_list
412
413	def _Add_ImportMenu_Phase(self,parent):
414	'''configure the Import Phase menus accord to the readers found in _init_Imports
415	'''
416	submenu = wx.Menu()
417	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
418	submenu, help='Import phase data')
419	for reader in self.ImportPhaseReaderlist:
420	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
421	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
422	self.ImportMenuId[item.GetId()] = reader
423	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
424	item = submenu.Append(wx.ID_ANY,
425	help='Import phase data, use file to try to determine format',
426	kind=wx.ITEM_NORMAL,
427	text='guess format from file')
428	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
429
430	def OnImportPhase(self,event):
431	# look up which format was requested
432	reqrdr = self.ImportMenuId.get(event.GetId())
433	rdlist = self.OnImportGeneric(reqrdr,
434	self.ImportPhaseReaderlist,
435	'phase')
436	if len(rdlist) == 0: return
437	# for now rdlist is only expected to have one element
438	# but this will allow multiple phases to be imported
439	self.CheckNotebook()
440	for rd in rdlist:
441	dlg = wx.TextEntryDialog( # allow editing of phase name
442	self, 'Enter the name for the new phase',
443	'Edit phase name', rd.Phase['General']['Name'],
444	style=wx.OK)
445	dlg.CenterOnParent()
446	if dlg.ShowModal() == wx.ID_OK:
447	rd.Phase['General']['Name'] = dlg.GetValue()
448	dlg.Destroy()
449	PhaseName = rd.Phase['General']['Name']
450	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
451	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
452	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
453	else:
454	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
455	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
456	self.PatternTree.SetItemPyData(psub,rd.Phase)
457	self.PatternTree.Expand(self.root) # make sure phases are seen
458	self.PatternTree.Expand(sub)
459	self.PatternTree.Expand(psub)
460	return # success
461
462	def _Add_ImportMenu_Sfact(self,parent):
463	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
464	'''
465	submenu = wx.Menu()
466	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
467	submenu, help='Import Structure Factor data')
468	for reader in self.ImportSfactReaderlist:
469	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
470	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
471	self.ImportMenuId[item.GetId()] = reader
472	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
473	item = submenu.Append(wx.ID_ANY,
474	help='Import Structure Factor, use file to try to determine format',
475	kind=wx.ITEM_NORMAL,
476	text='guess format from file')
477	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
478
479	def OnImportSfact(self,event):
480	# look up which format was requested
481	reqrdr = self.ImportMenuId.get(event.GetId())
482	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
483	'Structure Factor')
484	if len(rdlist) == 0: return
485	self.CheckNotebook()
486	for rd in rdlist:
487	HistName = rd.objname
488	if len(rdlist) <= 2:
489	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
490	self, 'Enter the name for the new Structure Factor',
491	'Edit Structure Factor name', HistName,
492	style=wx.OK)
493	dlg.CenterOnParent()
494	if dlg.ShowModal() == wx.ID_OK:
495	HistName = dlg.GetValue()
496	dlg.Destroy()
497	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
498	Id = self.PatternTree.AppendItem(parent=self.root,
499	text='HKLF '+HistName)
500	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.RefList])
501	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
502	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
503	self.PatternTree.SetItemPyData(
504	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
505	rd.Controls)
506	self.PatternTree.SetItemPyData(
507	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
508	self.PatternTree.SelectItem(Id)
509	self.PatternTree.Expand(Id)
510	self.Sngl = Id
511	return # success
512
513	def _Add_ImportMenu_powder(self,parent):
514	'''configure the Powder Data menus accord to the readers found in _init_Imports
515	'''
516	submenu = wx.Menu()
517	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
518	submenu, help='Import Powder data')
519	for reader in self.ImportPowderReaderlist:
520	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
521	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
522	self.ImportMenuId[item.GetId()] = reader
523	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
524	item = submenu.Append(wx.ID_ANY,
525	help='Import powder data, use file to try to determine format',
526	kind=wx.ITEM_NORMAL,text='guess format from file')
527	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
528
529	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
530	'''Read a GSAS-II (new) instrument parameter file'''
531	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
532	return None
533	if not os.path.exists(instfile): # no such file
534	return None
535	File = open(instfile,'r')
536	S = File.readline()
537	if not S.startswith('#GSAS-II'): # not a valid file
538	File.close()
539	return None
540	newItems = []
541	newVals = []
542	while S:
543	if S[0] == '#':
544	S = File.readline()
545	continue
546	[item,val] = S[:-1].split(':')
547	newItems.append(item)
548	try:
549	newVals.append(float(val))
550	except ValueError:
551	newVals.append(val)
552	S = File.readline()
553	File.close()
554	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,])
555
556	def ReadPowderIparm(self,instfile,bank,databanks,rd):
557	'''Read a GSAS (old) instrument parameter file'''
558	if not os.path.exists(instfile): # no such file
559	return {}
560	fp = 0
561	try:
562	fp = open(instfile,'Ur')
563	Iparm = {}
564	for S in fp:
565	Iparm[S[:12]] = S[12:-1]
566	except IOError:
567	print('Error reading file:'+str(instfile))
568	if fp:
569	fp.close()
570
571	ibanks = int(Iparm.get('INS BANK ','1').strip())
572	hType = Iparm['INS HTYPE '].strip()
573	if ibanks == 1: # there is only one bank here, return it
574	rd.instbank = 1
575	return Iparm
576	if 'PNT' in hType:
577	rd.instbank = bank
578	elif ibanks != databanks:
579	# number of banks in data and prm file not not agree, need a
580	# choice from a human here
581	choices = []
582	for i in range(1,1+ibanks):
583	choices.append('Bank '+str(i))
584	bank = rd.BlockSelector(
585	choices, self,
586	title='Select an instrument parameter bank for '+
587	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
588	'\nOr use Cancel to select from the default parameter sets',
589	header='Block Selector')
590	if bank is None: return {}
591	# pull out requested bank # bank from the data, and change the bank to 1
592	IparmS = {}
593	for key in Iparm:
594	if key[4:6] == " ":
595	IparmS[key] = Iparm[key]
596	elif int(key[4:6].strip()) == bank:
597	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
598	rd.instbank = bank
599	return IparmS
600
601	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
602	'''Open and read an instrument parameter file for a data file
603	Returns the list of parameters used in the data tree
604	'''
605	def SetPowderInstParms(Iparm, rd):
606	'''extracts values from instrument parameters in rd.instdict
607	or in array Iparm.
608	Create and return the contents of the instrument parameter tree entry.
609	'''
610	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
611	# override inst values with values read from data file
612	if rd.instdict.get('type'):
613	DataType = rd.instdict.get('type')
614	data = [DataType,]
615	if 'C' in DataType:
616	wave1 = None
617	wave2 = 0.0
618	if rd.instdict.get('wave'):
619	wl = rd.instdict.get('wave')
620	wave1 = wl[0]
621	if len(wl) > 1: wave2 = wl[1]
622	s = Iparm['INS 1 ICONS']
623	if not wave1:
624	wave1 = G2IO.sfloat(s[:10])
625	wave2 = G2IO.sfloat(s[10:20])
626	v = (wave1,wave2,
627	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
628	if not v[1]:
629	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
630	v = (v[0],v[2],v[4])
631	codes = [0,0,0,0]
632	else:
633	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
634	codes = [0,0,0,0,0,0]
635	data.extend(v)
636	v1 = Iparm['INS 1PRCF1 '].split()
637	v = Iparm['INS 1PRCF11'].split()
638	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
639	azm = float(Iparm.get('INS 1DETAZM','0.0'))
640	v = Iparm['INS 1PRCF12'].split()
641	if v1[0] == 3:
642	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
643	else:
644	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
645	codes.extend([0,0,0,0,0,0,0])
646	return [G2IO.makeInstDict(names,data,codes),{}]
647	elif 'T' in DataType:
648	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1','sig-0','sig-1','X','Y','Azimuth']
649	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0]
650	azm = 0.
651	if 'INS 1DETAZM' in Iparm:
652	azm = float(Iparm['INS 1DETAZM'])
653	s = Iparm['INS 1BNKPAR'].split()
654	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
655	s = Iparm['INS 1 ICONS'].split()
656	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
657	s = Iparm['INS 1PRCF1 '].split()
658	pfType = int(s[0])
659	s = Iparm['INS 1PRCF11'].split()
660	if abs(pfType) == 1:
661	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
662	s = Iparm['INS 1PRCF12'].split()
663	data.extend([0.0,G2IO.sfloat(s[1]),0.0,0.0,azm])
664	elif abs(pfType) in [3,4,5]:
665	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
666	if abs(pfType) == 4:
667	data.extend([0.0,G2IO.sfloat(s[3]),0.0,0.0,azm])
668	else:
669	s = Iparm['INS 1PRCF12'].split()
670	data.extend([0.0,G2IO.sfloat(s[0]),0.0,0.0,azm])
671	Inst1 = G2IO.makeInstDict(names,data,codes)
672	Inst2 = {}
673	if pfType < 0:
674	Ipab = 'INS 1PAB'+str(-pfType)
675	Npab = int(Iparm[Ipab+' '].strip())
676	Inst2['Pdabc'] = []
677	for i in range(Npab):
678	k = Ipab+str(i+1).rjust(2)
679	s = Iparm[k].split()
680	Inst2['Pdabc'].append([float(t) for t in s])
681	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
682	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
683	if 'INS 1I ITYP' in Iparm:
684	s = Iparm['INS 1I ITYP'].split()
685	Ityp = int(s[0])
686	Tminmax = [float(s[1])1000.,float(s[2])1000.]
687	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
688	if Ityp in [1,2,4]:
689	Inst2['Itype'] = Itypes[Ityp-1]
690	Inst2['Tminmax'] = Tminmax
691	Icoeff = []
692	Iesd = []
693	Icovar = []
694	for i in range(3):
695	s = Iparm['INS 1ICOFF'+str(i+1)].split()
696	Icoeff += [float(S) for S in s]
697	s = Iparm['INS 1IECOF'+str(i+1)].split()
698	Iesd += [float(S) for S in s]
699	for i in range(8):
700	s = Iparm['INS 1IECOR'+str(i+1)].split()
701	Icovar += [float(S) for S in s]
702	Inst2['Icoeff'] = Icoeff
703	Inst2['Iesd'] = Iesd
704	Inst2['Icovar'] = Icovar
705	return [Inst1,Inst2]
706
707	# stuff we might need from the reader
708	filename = rd.powderentry[0]
709	bank = rd.powderentry[2]
710	numbanks = rd.numbanks
711	# is there an instrument parameter file defined for the current data set?
712	if rd.instparm or (lastdatafile == filename and lastIparmfile):
713	if rd.instparm:
714	instfile = os.path.join(os.path.split(filename)[0],
715	rd.instparm)
716	else:
717	# for multiple reads of one data file, reuse the inst parm file
718	instfile = lastIparmfile
719	if os.path.exists(instfile):
720	#print 'debug: try read',instfile
721	instParmList = self.ReadPowderInstprm(instfile)
722	if instParmList is not None:
723	rd.instfile = instfile
724	rd.instmsg = 'GSAS-II file '+instfile
725	return instParmList
726	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
727	if Iparm:
728	#print 'debug: success'
729	rd.instfile = instfile
730	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
731	return SetPowderInstParms(Iparm,rd)
732	else:
733	self.ErrorDialog('Open Error','Error opening instrument parameter file '
734	+str(instfile)+' requested by file '+ filename)
735	# is there an instrument parameter file matching the current file
736	# with extension .inst or .prm? If so read it
737	basename = os.path.splitext(filename)[0]
738	for ext in '.instprm','.prm','.inst','.ins':
739	instfile = basename + ext
740	instParmList = self.ReadPowderInstprm(instfile)
741	if instParmList is not None:
742	rd.instfile = instfile
743	rd.instmsg = 'GSAS-II file '+instfile
744	return instParmList
745	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
746	if Iparm:
747	#print 'debug: success'
748	rd.instfile = instfile
749	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
750	return SetPowderInstParms(Iparm,rd)
751	else:
752	#print 'debug: open/read failed',instfile
753	pass # fail silently
754
755	# did we read the data file from a zip? If so, look there for a
756	# instrument parameter file
757	if self.zipfile:
758	for ext in '.instprm','.prm','.inst','.ins':
759	instfile = G2IO.ExtractFileFromZip(
760	self.zipfile,
761	selection=os.path.split(basename + ext)[1],
762	parent=self)
763	if instfile is not None and instfile != self.zipfile:
764	print 'debug:',instfile,'created from ',self.zipfile
765	instParmList = self.ReadPowderInstprm(instfile)
766	if instParmList is not None:
767	rd.instfile = instfile
768	rd.instmsg = 'GSAS-II file '+instfile
769	return instParmList
770	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
771	if Iparm:
772	rd.instfile = instfile
773	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
774	return SetPowderInstParms(Iparm,rd)
775	else:
776	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
777	pass # fail silently
778
779	while True: # loop until we get a file that works or we get a cancel
780	instfile = ''
781	dlg = wx.FileDialog(
782	self,
783	'Choose inst. param file for "'
784	+rd.idstring
785	+'" (or Cancel for default)',
786	'.', '',
787	'GSAS-II iparm file (.instprm)\|.instprm\|'
788	'GSAS iparm file (.prm)\|.prm\|'
789	'GSAS iparm file (.inst)\|.inst\|'
790	'GSAS iparm file (.ins)\|.ins\|'
791	'All files (.)\|.',
792	wx.OPEN\|wx.CHANGE_DIR)
793	if os.path.exists(lastIparmfile):
794	dlg.SetFilename(lastIparmfile)
795	if dlg.ShowModal() == wx.ID_OK:
796	instfile = dlg.GetPath()
797	dlg.Destroy()
798	if not instfile: break
799	instParmList = self.ReadPowderInstprm(instfile)
800	if instParmList is not None:
801	rd.instfile = instfile
802	rd.instmsg = 'GSAS-II file '+instfile
803	return instParmList
804	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
805	if Iparm:
806	#print 'debug: success with',instfile
807	rd.instfile = instfile
808	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
809	return SetPowderInstParms(Iparm,rd)
810	else:
811	self.ErrorDialog('Read Error',
812	'Error opening/reading file '+str(instfile))
813
814	# still no success: offer user choice of defaults
815	while True: # loop until we get a choice
816	choices = []
817	head = 'Select from default instrument parameters for '+rd.idstring
818
819	for l in rd.defaultIparm_lbl:
820	choices.append('Defaults for '+l)
821	res = rd.BlockSelector(
822	choices,
823	ParentFrame=self,
824	title=head,
825	header='Select default inst parms',)
826	if res is None: continue
827	rd.instfile = ''
828	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
829	return SetPowderInstParms(rd.defaultIparms[res],rd)
830
831	def OnImportPowder(self,event):
832	'''reads powder data using a variety of formats
833	reads an instrument parameter file for each dataset
834	'''
835	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
836	rdlist = self.OnImportGeneric(reqrdr,self.ImportPowderReaderlist,
837	'Powder Data',multiple=True)
838	if len(rdlist) == 0: return
839	self.CheckNotebook()
840	Iparm = None
841	lastIparmfile = ''
842	lastdatafile = ''
843	for rd in rdlist:
844	# get instrument parameters for each dataset
845	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
846	lastIparmfile = rd.instfile
847	lastdatafile = rd.powderentry[0]
848	print 'Read powder data '+str(rd.idstring)+ \
849	' from file '+str(self.lastimport) + \
850	' with parameters from '+str(rd.instmsg)
851	# data are read, now store them in the tree
852	Id = self.PatternTree.AppendItem(parent=self.root,
853	text='PWDR '+rd.idstring)
854	if 'T' in Iparm1['Type'][0]:
855	if not rd.clockWd and rd.GSAS:
856	rd.powderdata[0] *= 100. #put back the CW centideg correction
857	cw = np.diff(rd.powderdata[0])
858	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
859	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
860	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
861	if 'Itype' in Iparm2:
862	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
863	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
864	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
865	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
866	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
867	var = 1./rd.powderdata[2][Ibeg:Ifin]
868	var += WYIrd.powderdata[1]*2
869	var /= YI**2
870	rd.powderdata[2] = 1./var
871	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
872	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
873	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
874	Tmin = min(rd.powderdata[0])
875	Tmax = max(rd.powderdata[0])
876	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.powderdata])
877	self.PatternTree.SetItemPyData(
878	self.PatternTree.AppendItem(Id,text='Comments'),
879	rd.comments)
880	self.PatternTree.SetItemPyData(
881	self.PatternTree.AppendItem(Id,text='Limits'),
882	[(Tmin,Tmax),[Tmin,Tmax]])
883	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
884	self.PatternTree.SetItemPyData(
885	self.PatternTree.AppendItem(Id,text='Background'),
886	[['chebyschev',True,3,1.0,0.0,0.0],
887	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
888	self.PatternTree.SetItemPyData(
889	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
890	[Iparm1,Iparm2])
891	self.PatternTree.SetItemPyData(
892	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
893	rd.Sample)
894	self.PatternTree.SetItemPyData(
895	self.PatternTree.AppendItem(Id,text='Peak List')
896	,[])
897	self.PatternTree.SetItemPyData(
898	self.PatternTree.AppendItem(Id,text='Index Peak List'),
899	[])
900	self.PatternTree.SetItemPyData(
901	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
902	[])
903	self.PatternTree.SetItemPyData(
904	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
905	{})
906	self.PatternTree.Expand(Id)
907	self.PatternTree.SelectItem(Id)
908	return # success
909
910	def _init_Exports(self,parent):
911	'''This is a place holder for when exports are handled in a manner similar to imports
912	'''
913	# submenu = wx.Menu()
914	# item = parent.AppendMenu(
915	# wx.ID_ANY, 'entire project',
916	# submenu, help='Export entire project')
917	# item = submenu.Append(
918	# wx.ID_ANY,
919	# help='this is a module for testing',
920	# kind=wx.ITEM_NORMAL,
921	# text='to test file')
922	# self.Bind(wx.EVT_MENU, self.OnExportTest, id=item.GetId())
923	# import G2export
924	# def OnExportTest(self,event):
925	# import G2export
926	# reload(G2export)
927	# G2export.ProjExport(self)
928
929	def _Add_ExportMenuItems(self,parent):
930	item = parent.Append(
931	help='Select PWDR item to enable',id=wx.ID_ANY,
932	kind=wx.ITEM_NORMAL,
933	text='Export Powder Patterns...')
934	self.ExportPattern.append(item)
935	item.Enable(False)
936	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
937
938	item = parent.Append(
939	help='',id=wx.ID_ANY,
940	kind=wx.ITEM_NORMAL,
941	text='Export All Peak Lists...')
942	self.ExportPeakList.append(item)
943	item.Enable(True)
944	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
945
946	item = parent.Append(
947	help='',id=wx.ID_ANY,
948	kind=wx.ITEM_NORMAL,
949	text='Export HKLs...')
950	self.ExportHKL.append(item)
951	item.Enable(False)
952	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
953
954	item = parent.Append(
955	help='Select PDF item to enable',
956	id=wx.ID_ANY,
957	kind=wx.ITEM_NORMAL,
958	text='Export PDF...')
959	self.ExportPDF.append(item)
960	item.Enable(False)
961	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
962
963	item = parent.Append(
964	help='',id=wx.ID_ANY,
965	kind=wx.ITEM_NORMAL,
966	text='Export Phase...')
967	self.ExportPhase.append(item)
968	item.Enable(False)
969	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=item.GetId())
970
971	item = parent.Append(
972	help='',id=wx.ID_ANY,
973	kind=wx.ITEM_NORMAL,
974	text='Export CIF...')
975	self.ExportCIF.append(item)
976	item.Enable(False)
977	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=item.GetId())
978
979	def FillMainMenu(self,menubar):
980	'''Define contents of the main GSAS-II menu for the (main) data tree window
981	in the mac, used also for the data item windows as well.
982	'''
983	File = wx.Menu(title='')
984	menubar.Append(menu=File, title='&File')
985	self._Add_FileMenuItems(File)
986	Data = wx.Menu(title='')
987	menubar.Append(menu=Data, title='Data')
988	self._Add_DataMenuItems(Data)
989	Calculate = wx.Menu(title='')
990	menubar.Append(menu=Calculate, title='&Calculate')
991	self._Add_CalculateMenuItems(Calculate)
992	Import = wx.Menu(title='')
993	menubar.Append(menu=Import, title='Import')
994	self._Add_ImportMenu_Phase(Import)
995	self._Add_ImportMenu_powder(Import)
996	self._Add_ImportMenu_Sfact(Import)
997	Export = wx.Menu(title='')
998	menubar.Append(menu=Export, title='Export')
999	self._Add_ExportMenuItems(Export)
1000	#self._init_Exports(Export)
1001	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1002	morehelpitems=[('&Tutorials','Tutorials')])
1003	menubar.Append(menu=HelpMenu,title='&Help')
1004
1005	def _init_ctrls(self, parent):
1006	wx.Frame.__init__(self, name='GSASII', parent=parent,
1007	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1008	clientSize = wx.ClientDisplayRect()
1009	Size = self.GetSize()
1010	xPos = clientSize[2]-Size[0]
1011	self.SetPosition(wx.Point(xPos,clientSize[1]))
1012	self._init_Imports()
1013	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1014	self.MakePDF = []
1015	self.Refine = []
1016	self.SeqRefine = []
1017	self.ExportPattern = []
1018	self.ExportPeakList = []
1019	self.ExportHKL = []
1020	self.ExportPDF = []
1021	self.ExportPhase = []
1022	self.ExportCIF = []
1023	#
1024	self.GSASIIMenu = wx.MenuBar()
1025	self.FillMainMenu(self.GSASIIMenu)
1026	self.SetMenuBar(self.GSASIIMenu)
1027	self.Bind(wx.EVT_SIZE, self.OnSize)
1028	self.CreateStatusBar()
1029	self.mainPanel = wx.Panel(self,-1)
1030
1031	wxID_PATTERNTREE = wx.NewId()
1032	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1033	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1034	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1035	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1036	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1037	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1038	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1039	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1040	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1041	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1042	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1043	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1044	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1045
1046	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1047	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1048	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1049	plotFrame.Show()
1050
1051	self.dataDisplay = None
1052
1053	def __init__(self, parent):
1054	self._init_ctrls(parent)
1055	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1056	# various defaults
1057	self.oldFocus = None
1058	self.GSASprojectfile = ''
1059	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1060	self.undofile = ''
1061	self.TreeItemDelete = False
1062	self.Offset = [0.0,0.0]
1063	self.delOffset = .02
1064	self.refOffset = -100.0
1065	self.refDelt = .01
1066	self.Weight = False
1067	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1068	self.IfPlot = False
1069	self.PatternId = 0
1070	self.PickId = 0
1071	self.PeakTable = []
1072	self.LimitsTable = []
1073	self.HKL = []
1074	self.Lines = []
1075	self.itemPicked = None
1076	self.dataFrame = None
1077	self.Interpolate = 'nearest'
1078	self.ContourColor = 'Paired'
1079	self.VcovColor = 'RdYlGn'
1080	self.RamaColor = 'Blues'
1081	self.Projection = 'equal area'
1082	self.logPlot = False
1083	self.qPlot = False
1084	self.Contour = False
1085	self.Legend = False
1086	self.SinglePlot = False
1087	self.SubBack = False
1088	self.plotView = 0
1089	self.Image = 0
1090	self.oldImagefile = ''
1091	self.ImageZ = []
1092	self.Integrate = 0
1093	self.imageDefault = {}
1094	self.Sngl = 0
1095	self.ifGetRing = False
1096	self.setPoly = False
1097	arg = sys.argv
1098	if len(arg) > 1:
1099	self.GSASprojectfile = arg[1]
1100	self.dirname = os.path.dirname(arg[1])
1101	if self.dirname: os.chdir(self.dirname)
1102	G2IO.ProjFileOpen(self)
1103	self.PatternTree.Expand(self.root)
1104	for item in self.Refine: item.Enable(True)
1105	for item in self.SeqRefine: item.Enable(True)
1106
1107	def OnSize(self,event):
1108	w,h = self.GetClientSizeTuple()
1109	self.mainPanel.SetSize(wx.Size(w,h))
1110	self.PatternTree.SetSize(wx.Size(w,h))
1111
1112	def OnPatternTreeSelChanged(self, event):
1113	if self.TreeItemDelete:
1114	self.TreeItemDelete = False
1115	else:
1116	pltNum = self.G2plotNB.nb.GetSelection()
1117	if pltNum >= 0: #to avoid the startup with no plot!
1118	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1119	pltPlot = pltPage.figure
1120	item = event.GetItem()
1121	G2gd.MovePatternTreeToGrid(self,item)
1122	if self.oldFocus:
1123	self.oldFocus.SetFocus()
1124
1125	def OnPatternTreeItemCollapsed(self, event):
1126	event.Skip()
1127
1128	def OnPatternTreeItemExpanded(self, event):
1129	event.Skip()
1130
1131	def OnPatternTreeItemDelete(self, event):
1132	self.TreeItemDelete = True
1133
1134	def OnPatternTreeItemActivated(self, event):
1135	event.Skip()
1136
1137	def OnPatternTreeKeyDown(self,event):
1138	key = event.GetKeyCode()
1139	item = self.PickId
1140	if type(item) is int: return # is this the toplevel in tree?
1141	if key == wx.WXK_UP:
1142	self.oldFocus = wx.Window.FindFocus()
1143	self.PatternTree.GetPrevSibling(item)
1144	elif key == wx.WXK_DOWN:
1145	self.oldFocus = wx.Window.FindFocus()
1146	self.PatternTree.GetNextSibling(item)
1147
1148	def OnReadPowderPeaks(self,event):
1149	Cuka = 1.54052
1150	self.CheckNotebook()
1151	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1152	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1153	try:
1154	if dlg.ShowModal() == wx.ID_OK:
1155	self.HKL = []
1156	self.powderfile = dlg.GetPath()
1157	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1158	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1159	data = ['PKS',Cuka,0.0]
1160	names = ['Type','Lam','Zero']
1161	codes = [0,0,0]
1162	inst = [G2IO.makeInstDict(names,data,codes),{}]
1163	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1164	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1165	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1166	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1167	self.PatternTree.Expand(Id)
1168	self.PatternTree.SelectItem(Id)
1169	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1170	finally:
1171	dlg.Destroy()
1172
1173	def OnImageRead(self,event):
1174	self.CheckNotebook()
1175	dlg = wx.FileDialog(
1176	self, 'Choose image files', '.', '',
1177	'Any image file (.edf;.tif;.tiff;.mar;.avg;.sum;.img;*.G2img)\|'
1178	'.edf;.tif;.tiff;.mar;.avg;.sum;.img;.G2img;.zip\|'
1179	'European detector file (.edf)\|.edf\|'
1180	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1181	'MAR file (.mar)\|.mar\|'
1182	'GE Image (.avg;.sum)\|.avg;.sum\|'
1183	'ADSC Image (.img)\|.img\|'
1184	'GSAS-II Image (.G2img)\|.G2img\|'
1185	'Zip archive (.zip)\|.zip\|'
1186	'All files (.)\|.',
1187	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1188	try:
1189	if dlg.ShowModal() == wx.ID_OK:
1190	imagefiles = dlg.GetPaths()
1191	imagefiles.sort()
1192	for imagefile in imagefiles:
1193	# if a zip file, open and extract
1194	if os.path.splitext(imagefile)[1].lower() == '.zip':
1195	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1196	if extractedfile is not None and extractedfile != imagefile:
1197	imagefile = extractedfile
1198	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1199	if Comments:
1200	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1201	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1202	Imax = np.amax(Image)
1203	Imin = max(0.0,np.amin(Image)) #force positive
1204	if self.imageDefault:
1205	Data = copy.copy(self.imageDefault)
1206	Data['showLines'] = True
1207	Data['ring'] = []
1208	Data['rings'] = []
1209	Data['cutoff'] = 10
1210	Data['pixLimit'] = 20
1211	Data['edgemin'] = 100000000
1212	Data['calibdmin'] = 0.5
1213	Data['calibskip'] = 0
1214	Data['ellipses'] = []
1215	Data['calibrant'] = ''
1216	Data['GonioAngles'] = [0.,0.,0.]
1217	else:
1218	Data['type'] = 'PWDR'
1219	Data['color'] = 'Paired'
1220	Data['tilt'] = 0.0
1221	Data['rotation'] = 0.0
1222	Data['showLines'] = False
1223	Data['ring'] = []
1224	Data['rings'] = []
1225	Data['cutoff'] = 10
1226	Data['pixLimit'] = 20
1227	Data['calibdmin'] = 0.5
1228	Data['calibskip'] = 0
1229	Data['edgemin'] = 100000000
1230	Data['ellipses'] = []
1231	Data['GonioAngles'] = [0.,0.,0.]
1232	Data['calibrant'] = ''
1233	Data['IOtth'] = [2.0,5.0]
1234	Data['LRazimuth'] = [135,225]
1235	Data['azmthOff'] = 0.0
1236	Data['outChannels'] = 2500
1237	Data['outAzimuths'] = 1
1238	Data['centerAzm'] = False
1239	Data['fullIntegrate'] = False
1240	Data['setRings'] = False
1241	Data['background image'] = ['',1.0]
1242	Data['setDefault'] = False
1243	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1244	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1245	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1246	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1247	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1248	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1249	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1250	self.PickId = Id
1251	self.Image = Id
1252	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1253	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1254	finally:
1255	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1256	os.chdir(path)
1257	dlg.Destroy()
1258
1259	def CheckNotebook(self):
1260	'''Make sure the data tree has the minimally expected controls
1261	(BHT) correct?
1262	'''
1263	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1264	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1265	self.PatternTree.SetItemPyData(sub,[''])
1266	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1267	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1268	self.PatternTree.SetItemPyData(sub,{'deriv type':'analytic Hessian', #default controls
1269	'min dM/M':0.0001,'shift factor':1.,'max cyc':3,'F**2':True,
1270	'minF/sig':0,})
1271	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1272	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1273	self.PatternTree.SetItemPyData(sub,{})
1274	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1275	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1276	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1277	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1278	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1279	self.PatternTree.SetItemPyData(sub,{})
1280	if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'):
1281	sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies')
1282	self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}},
1283	'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}})
1284
1285	class CopyDialog(wx.Dialog):
1286	def __init__(self,parent,title,text,data):
1287	wx.Dialog.__init__(self,parent,-1,title,
1288	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1289	self.data = data
1290	panel = wx.Panel(self)
1291	mainSizer = wx.BoxSizer(wx.VERTICAL)
1292	topLabl = wx.StaticText(panel,-1,text)
1293	mainSizer.Add((10,10),1)
1294	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1295	mainSizer.Add((10,10),1)
1296	ncols = len(data)/40+1
1297	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1298	for id,item in enumerate(self.data):
1299	ckbox = wx.CheckBox(panel,id,item[1])
1300	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1301	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1302	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1303	OkBtn = wx.Button(panel,-1,"Ok")
1304	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1305	cancelBtn = wx.Button(panel,-1,"Cancel")
1306	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1307	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1308	btnSizer.Add((20,20),1)
1309	btnSizer.Add(OkBtn)
1310	btnSizer.Add((20,20),1)
1311	btnSizer.Add(cancelBtn)
1312	btnSizer.Add((20,20),1)
1313
1314	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1315	panel.SetSizer(mainSizer)
1316	panel.Fit()
1317	self.Fit()
1318
1319	def OnCopyChange(self,event):
1320	id = event.GetId()
1321	self.data[id][0] = self.FindWindowById(id).GetValue()
1322
1323	def OnOk(self,event):
1324	parent = self.GetParent()
1325	parent.Raise()
1326	self.EndModal(wx.ID_OK)
1327
1328	def OnCancel(self,event):
1329	parent = self.GetParent()
1330	parent.Raise()
1331	self.EndModal(wx.ID_CANCEL)
1332
1333	def GetData(self):
1334	return self.data
1335
1336	class SumDialog(wx.Dialog):
1337	def __init__(self,parent,title,text,dataType,data):
1338	wx.Dialog.__init__(self,parent,-1,title,
1339	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1340	self.data = data
1341	panel = wx.Panel(self)
1342	mainSizer = wx.BoxSizer(wx.VERTICAL)
1343	topLabl = wx.StaticText(panel,-1,text)
1344	mainSizer.Add((10,10),1)
1345	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1346	mainSizer.Add((10,10),1)
1347	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1348	for id,item in enumerate(self.data[:-1]):
1349	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1350	name.SetEditable(False)
1351	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1352	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1353	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1354	dataGridSizer.Add(scale,0,wx.LEFT,10)
1355	dataGridSizer.Add(name,0,wx.RIGHT,10)
1356	if dataType:
1357	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1358	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1359	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1360	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1361	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1362	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1363	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1364	OkBtn = wx.Button(panel,-1,"Ok")
1365	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1366	cancelBtn = wx.Button(panel,-1,"Cancel")
1367	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1368	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1369	btnSizer.Add((20,20),1)
1370	btnSizer.Add(OkBtn)
1371	btnSizer.Add((20,20),1)
1372	btnSizer.Add(cancelBtn)
1373	btnSizer.Add((20,20),1)
1374
1375	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1376	panel.SetSizer(mainSizer)
1377	panel.Fit()
1378	self.Fit()
1379
1380	def OnScaleChange(self,event):
1381	id = event.GetId()
1382	value = self.FindWindowById(id).GetValue()
1383	try:
1384	self.data[id][0] = float(value)
1385	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1386	except ValueError:
1387	if value and '-' not in value[0]:
1388	print 'bad input - numbers only'
1389	self.FindWindowById(id).SetValue('0.000')
1390
1391	def OnNameChange(self,event):
1392	self.data[-1] = self.name.GetValue()
1393
1394	def OnOk(self,event):
1395	parent = self.GetParent()
1396	parent.Raise()
1397	self.EndModal(wx.ID_OK)
1398
1399	def OnCancel(self,event):
1400	parent = self.GetParent()
1401	parent.Raise()
1402	self.EndModal(wx.ID_CANCEL)
1403
1404	def GetData(self):
1405	return self.data
1406
1407	class ConstraintDialog(wx.Dialog):
1408	'''Window to edit Constraint values
1409	'''
1410	def __init__(self,parent,title,text,data,separator='*'):
1411	wx.Dialog.__init__(self,parent,-1,title,
1412	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1413	self.data = data
1414	panel = wx.Panel(self)
1415	mainSizer = wx.BoxSizer(wx.VERTICAL)
1416	topLabl = wx.StaticText(panel,-1,text)
1417	mainSizer.Add((10,10),1)
1418	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1419	mainSizer.Add((10,10),1)
1420	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1421	for id,item in enumerate(self.data[:-1]):
1422	lbl = item[1]
1423	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1424	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1425	style=wx.ALIGN_RIGHT)
1426	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1427	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1428	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1429	dataGridSizer.Add(name,0,wx.LEFT,10)
1430	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1431	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1432	OkBtn = wx.Button(panel,-1,"Ok")
1433	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1434	cancelBtn = wx.Button(panel,-1,"Cancel")
1435	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1436	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1437	btnSizer.Add((20,20),1)
1438	btnSizer.Add(OkBtn)
1439	btnSizer.Add((20,20),1)
1440	btnSizer.Add(cancelBtn)
1441	btnSizer.Add((20,20),1)
1442
1443	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1444	panel.SetSizer(mainSizer)
1445	panel.Fit()
1446	self.Fit()
1447	self.CenterOnParent()
1448
1449	def OnNameChange(self,event):
1450	self.data[-1] = self.name.GetValue()
1451
1452	def OnScaleChange(self,event):
1453	id = event.GetId()
1454	value = self.FindWindowById(id).GetValue()
1455	try:
1456	self.data[id][0] = float(value)
1457	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1458	except ValueError:
1459	if value and '-' not in value[0]:
1460	print 'bad input - numbers only'
1461	self.FindWindowById(id).SetValue('0.000')
1462
1463	def OnOk(self,event):
1464	parent = self.GetParent()
1465	parent.Raise()
1466	self.EndModal(wx.ID_OK)
1467
1468	def OnCancel(self,event):
1469	parent = self.GetParent()
1470	parent.Raise()
1471	self.EndModal(wx.ID_CANCEL)
1472
1473	def GetData(self):
1474	return self.data
1475
1476	def OnPwdrSum(self,event):
1477	TextList = []
1478	DataList = []
1479	SumList = []
1480	Names = []
1481	Inst = None
1482	SumItemList = []
1483	Comments = ['Sum equals: \n']
1484	if self.PatternTree.GetCount():
1485	item, cookie = self.PatternTree.GetFirstChild(self.root)
1486	while item:
1487	name = self.PatternTree.GetItemText(item)
1488	Names.append(name)
1489	if 'PWDR' in name:
1490	TextList.append([0.0,name])
1491	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1492	if not Inst:
1493	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1494	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1495	if len(TextList) < 2:
1496	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1497	return
1498	TextList.append('default_sum_name')
1499	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1500	try:
1501	if dlg.ShowModal() == wx.ID_OK:
1502	lenX = 0
1503	Xminmax = [0,0]
1504	Xsum = []
1505	Ysum = []
1506	Vsum = []
1507	result = dlg.GetData()
1508	for i,item in enumerate(result[:-1]):
1509	scale,name = item
1510	data = DataList[i]
1511	if scale:
1512	Comments.append("%10.3f %s" % (scale,' * '+name))
1513	x,y,w,yc,yb,yd = data #numpy arrays!
1514	v = 1./w
1515	if lenX:
1516	if lenX != len(x):
1517	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1518	'\nExpected:'+str(lenX)+ \
1519	'\nFound: '+str(len(x))+'\nfor '+name)
1520	return
1521	else:
1522	lenX = len(x)
1523	if Xminmax[1]:
1524	if Xminmax != [x[0],x[-1]]:
1525	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1526	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1527	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1528	return
1529	else:
1530	for j,yi in enumerate(y):
1531	Ysum[j] += scale*yi
1532	Vsum[j] += abs(scale)*v[j]
1533	else:
1534	Xminmax = [x[0],x[-1]]
1535	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1536	for j,yi in enumerate(y):
1537	Xsum.append(x[j])
1538	Ysum.append(scale*yi)
1539	Vsum.append(abs(scale*v[j]))
1540	Wsum = 1./np.array(Vsum)
1541	outname = 'PWDR '+result[-1]
1542	Id = 0
1543	if outname in Names:
1544	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1545	try:
1546	if dlg2.ShowModal() == wx.ID_OK:
1547	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1548	self.PatternTree.Delete(Id)
1549	finally:
1550	dlg2.Destroy()
1551	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1552	if Id:
1553	Sample = G2pdG.SetDefaultSample()
1554	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1555	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1556	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1557	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1558	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1559	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1560	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1561	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1562	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1563	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1564	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1565	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1566	self.PatternTree.SelectItem(Id)
1567	self.PatternTree.Expand(Id)
1568
1569	finally:
1570	dlg.Destroy()
1571
1572	def OnImageSum(self,event):
1573	TextList = []
1574	DataList = []
1575	SumList = []
1576	Names = []
1577	Inst = []
1578	SumItemList = []
1579	Comments = ['Sum equals: \n']
1580	if self.PatternTree.GetCount():
1581	item, cookie = self.PatternTree.GetFirstChild(self.root)
1582	while item:
1583	name = self.PatternTree.GetItemText(item)
1584	Names.append(name)
1585	if 'IMG' in name:
1586	TextList.append([0.0,name])
1587	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1588	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1589	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1590	if len(TextList) < 2:
1591	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1592	return
1593	TextList.append('default_sum_name')
1594	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1595	try:
1596	if dlg.ShowModal() == wx.ID_OK:
1597	imSize = 0
1598	result = dlg.GetData()
1599	First = True
1600	Found = False
1601	for i,item in enumerate(result[:-1]):
1602	scale,name = item
1603	data = DataList[i]
1604	if scale:
1605	Found = True
1606	Comments.append("%10.3f %s" % (scale,' * '+name))
1607	Npix,imagefile = data
1608	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1609	if First:
1610	newImage = np.zeros_like(image)
1611	First = False
1612	if imSize:
1613	if imSize != Npix:
1614	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1615	'\nExpected:'+str(imSize)+ \
1616	'\nFound: '+str(Npix)+'\nfor '+name)
1617	return
1618	newImage = newImage+scale*image
1619	else:
1620	imSize = Npix
1621	newImage = newImage+scale*image
1622	del(image)
1623	if not Found:
1624	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1625	return
1626
1627	newImage = np.asfarray(newImage,dtype=np.float32)
1628	outname = 'IMG '+result[-1]
1629	Id = 0
1630	if outname in Names:
1631	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1632	try:
1633	if dlg2.ShowModal() == wx.ID_OK:
1634	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1635	finally:
1636	dlg2.Destroy()
1637	else:
1638	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1639	if Id:
1640	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1641	'G2img files (.G2img)\|.G2img',
1642	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1643	if dlg.ShowModal() == wx.ID_OK:
1644	newimagefile = dlg.GetPath()
1645	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1646	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1647	Imax = np.amax(newImage)
1648	Imin = np.amin(newImage)
1649	newImage = []
1650	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1651	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1652	del(newImage)
1653	if self.imageDefault:
1654	Data = copy.copy(self.imageDefault)
1655	Data['showLines'] = True
1656	Data['ring'] = []
1657	Data['rings'] = []
1658	Data['cutoff'] = 10
1659	Data['pixLimit'] = 20
1660	Data['ellipses'] = []
1661	Data['calibrant'] = ''
1662	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1663	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1664	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1665	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1666	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
1667	self.PatternTree.SelectItem(Id)
1668	self.PatternTree.Expand(Id)
1669	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1670	self.Image = self.PickId
1671	finally:
1672	dlg.Destroy()
1673
1674	def OnAddPhase(self,event):
1675	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1676	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1677	else:
1678	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1679	PhaseName = ''
1680	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1681	style=wx.OK)
1682	if dlg.ShowModal() == wx.ID_OK:
1683	PhaseName = dlg.GetValue()
1684	dlg.Destroy()
1685	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1686	E,SGData = G2spc.SpcGroup('P 1')
1687	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1688
1689	def OnDeletePhase(self,event):
1690	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1691	if self.dataFrame:
1692	self.dataFrame.Clear()
1693	TextList = []
1694	DelList = []
1695	DelItemList = []
1696	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1697	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1698	else:
1699	return
1700	if sub:
1701	item, cookie = self.PatternTree.GetFirstChild(sub)
1702	while item:
1703	TextList.append(self.PatternTree.GetItemText(item))
1704	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1705	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1706	try:
1707	if dlg.ShowModal() == wx.ID_OK:
1708	result = dlg.GetSelections()
1709	for i in result: DelList.append([i,TextList[i]])
1710	item, cookie = self.PatternTree.GetFirstChild(sub)
1711	i = 0
1712	while item:
1713	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1714	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1715	i += 1
1716	for item in DelItemList:
1717	name = self.PatternTree.GetItemText(item)
1718	self.PatternTree.Delete(item)
1719	self.G2plotNB.Delete(name)
1720	item, cookie = self.PatternTree.GetFirstChild(self.root)
1721	while item:
1722	name = self.PatternTree.GetItemText(item)
1723	if 'PWDR' in name:
1724	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1725	refList = self.PatternTree.GetItemPyData(Id)
1726	for i,item in DelList:
1727	del(refList[item])
1728	self.PatternTree.SetItemPyData(Id,refList)
1729	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1730	finally:
1731	dlg.Destroy()
1732
1733	def OnRenameData(self,event):
1734	name = self.PatternTree.GetItemText(self.PickId)
1735	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1736	dataType = name[:name.index(' ')+1] #includes the ' '
1737	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1738	defaultValue=name[name.index(' ')+1:])
1739	try:
1740	if dlg.ShowModal() == wx.ID_OK:
1741	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1742	finally:
1743	dlg.Destroy()
1744
1745	def GetFileList(self,fileType,skip=None): #potentially useful?
1746	fileList = []
1747	Source = ''
1748	id, cookie = self.PatternTree.GetFirstChild(self.root)
1749	while id:
1750	name = self.PatternTree.GetItemText(id)
1751	if fileType in name:
1752	if id == skip:
1753	Source = name
1754	else:
1755	fileList.append([False,name,id])
1756	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1757	if skip:
1758	return fileList,Source
1759	else:
1760	return fileList
1761
1762	def OnDataDelete(self, event):
1763	TextList = ['All Data']
1764	DelList = []
1765	DelItemList = []
1766	ifPWDR = False
1767	ifIMG = False
1768	ifHKLF = False
1769	ifPDF = False
1770	if self.PatternTree.GetCount():
1771	item, cookie = self.PatternTree.GetFirstChild(self.root)
1772	while item:
1773	name = self.PatternTree.GetItemText(item)
1774	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1775	if 'PWDR' in name: ifPWDR = True
1776	if 'IMG' in name: ifIMG = True
1777	if 'HKLF' in name: ifHKLF = True
1778	if 'PDF' in name: ifPDF = True
1779	TextList.append(name)
1780	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1781	if ifPWDR: TextList.insert(1,'All PWDR')
1782	if ifIMG: TextList.insert(1,'All IMG')
1783	if ifHKLF: TextList.insert(1,'All HKLF')
1784	if ifPDF: TextList.insert(1,'All PDF')
1785	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1786	try:
1787	if dlg.ShowModal() == wx.ID_OK:
1788	result = dlg.GetSelections()
1789	for i in result: DelList.append(TextList[i])
1790	if 'All Data' in DelList:
1791	DelList = [item for item in TextList if item[:3] != 'All']
1792	elif 'All PWDR' in DelList:
1793	DelList = [item for item in TextList if item[:4] == 'PWDR']
1794	elif 'All IMG' in DelList:
1795	DelList = [item for item in TextList if item[:3] == 'IMG']
1796	elif 'All HKLF' in DelList:
1797	DelList = [item for item in TextList if item[:4] == 'HKLF']
1798	elif 'All PDF' in DelList:
1799	DelList = [item for item in TextList if item[:3] == 'PDF']
1800	item, cookie = self.PatternTree.GetFirstChild(self.root)
1801	while item:
1802	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1803	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1804	for item in DelItemList:
1805	self.PatternTree.Delete(item)
1806	self.PickId = 0
1807	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
1808	finally:
1809	dlg.Destroy()
1810
1811	def OnFileOpen(self, event):
1812	result = ''
1813	Id = 0
1814	if self.PatternTree.GetChildrenCount(self.root,False):
1815	if self.dataFrame:
1816	self.dataFrame.Clear()
1817	dlg = wx.MessageDialog(
1818	self,
1819	'Do you want to overwrite the current project? '
1820	'Any unsaved changes will be lost. Press OK to continue.',
1821	'Overwrite?', wx.OK \| wx.CANCEL)
1822	try:
1823	result = dlg.ShowModal()
1824	if result == wx.ID_OK:
1825	self.PatternTree.DeleteChildren(self.root)
1826	self.GSASprojectfile = ''
1827	if self.HKL: self.HKL = []
1828	if self.G2plotNB.plotList:
1829	self.G2plotNB.clear()
1830	finally:
1831	dlg.Destroy()
1832	if result != wx.ID_CANCEL:
1833	if self.dataDisplay: self.dataDisplay.Destroy()
1834	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1835	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1836	try:
1837	if dlg.ShowModal() == wx.ID_OK:
1838	self.GSASprojectfile = dlg.GetPath()
1839	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1840	self.dirname = dlg.GetDirectory()
1841	G2IO.ProjFileOpen(self)
1842	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1843	self.PatternTree.Expand(self.root)
1844	self.HKL = []
1845	item, cookie = self.PatternTree.GetFirstChild(self.root)
1846	while item and not Id:
1847	name = self.PatternTree.GetItemText(item)
1848	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1849	Id = item
1850	elif name == 'Controls':
1851	data = self.PatternTree.GetItemPyData(item)
1852	if data:
1853	for item in self.Refine: item.Enable(True)
1854	for item in self.SeqRefine: item.Enable(True)
1855	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1856	if Id:
1857	self.PatternTree.SelectItem(Id)
1858	self.CheckNotebook()
1859	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1860	finally:
1861	dlg.Destroy()
1862
1863	def OnFileClose(self, event):
1864	if self.dataFrame:
1865	self.dataFrame.Clear()
1866	self.dataFrame.SetLabel('GSAS-II data display')
1867	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1868	try:
1869	result = dlg.ShowModal()
1870	if result == wx.ID_OK:
1871	self.OnFileSaveMenu(event)
1872	if result != wx.ID_CANCEL:
1873	self.GSASprojectfile = ''
1874	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1875	self.PatternTree.DeleteChildren(self.root)
1876	if self.HKL: self.HKL = []
1877	if self.G2plotNB.plotList:
1878	self.G2plotNB.clear()
1879	finally:
1880	dlg.Destroy()
1881
1882	def OnFileSave(self, event):
1883
1884	if self.GSASprojectfile:
1885	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1886	G2IO.ProjFileSave(self)
1887	else:
1888	self.OnFileSaveas(event)
1889
1890	def OnFileSaveas(self, event):
1891	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1892	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1893	try:
1894	if dlg.ShowModal() == wx.ID_OK:
1895	self.GSASprojectfile = dlg.GetPath()
1896	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1897	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
1898	self.SetTitle("GSAS-II data tree: "+
1899	os.path.split(self.GSASprojectfile)[1])
1900	G2IO.ProjFileSave(self)
1901	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1902	finally:
1903	dlg.Destroy()
1904
1905	def ExitMain(self, event):
1906	if self.undofile:
1907	os.remove(self.undofile)
1908	sys.exit()
1909
1910	def OnFileExit(self, event):
1911	if self.dataFrame:
1912	self.dataFrame.Clear()
1913	self.dataFrame.Destroy()
1914	self.Close()
1915
1916	def OnExportPatterns(self,event):
1917	names = ['All']
1918	exports = []
1919	item, cookie = self.PatternTree.GetFirstChild(self.root)
1920	while item:
1921	name = self.PatternTree.GetItemText(item)
1922	if 'PWDR' in name:
1923	names.append(name)
1924	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1925	if names:
1926	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1927	if dlg.ShowModal() == wx.ID_OK:
1928	sel = dlg.GetSelections()
1929	if sel[0] == 0:
1930	exports = names[1:]
1931	else:
1932	for x in sel:
1933	exports.append(names[x])
1934	dlg.Destroy()
1935	if exports:
1936	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1937	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1938	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1939	try:
1940	if dlg.ShowModal() == wx.ID_OK:
1941	powderfile = dlg.GetPath()
1942	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1943	if 'fxye' in powderfile:
1944	G2IO.powderFxyeSave(self,exports,powderfile)
1945	else: #just xye
1946	G2IO.powderXyeSave(self,exports,powderfile)
1947	finally:
1948	dlg.Destroy()
1949
1950	def OnExportPeakList(self,event):
1951	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1952	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1953	try:
1954	if dlg.ShowModal() == wx.ID_OK:
1955	self.peaklistfile = dlg.GetPath()
1956	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1957	file = open(self.peaklistfile,'w')
1958	item, cookie = self.PatternTree.GetFirstChild(self.root)
1959	while item:
1960	name = self.PatternTree.GetItemText(item)
1961	if 'PWDR' in name:
1962	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1963	while item2:
1964	name2 = self.PatternTree.GetItemText(item2)
1965	if name2 == 'Peak List':
1966	peaks = self.PatternTree.GetItemPyData(item2)
1967	file.write("%s \n" % (name+' Peak List'))
1968	for peak in peaks:
1969	file.write("%10.5f %12.2f %10.3f %10.3f \n" % \
1970	(peak[0],peak[2],peak[4],peak[6]))
1971	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1972	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1973	file.close()
1974	finally:
1975	dlg.Destroy()
1976
1977	def OnExportHKL(self,event):
1978	event.Skip()
1979
1980	def OnExportPDF(self,event):
1981	#need S(Q) and G(R) to be saved here - probably best from selection?
1982	names = ['All']
1983	exports = []
1984	item, cookie = self.PatternTree.GetFirstChild(self.root)
1985	while item:
1986	name = self.PatternTree.GetItemText(item)
1987	if 'PDF' in name:
1988	names.append(name)
1989	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1990	if names:
1991	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1992	if dlg.ShowModal() == wx.ID_OK:
1993	sel = dlg.GetSelections()
1994	if sel[0] == 0:
1995	exports = names[1:]
1996	else:
1997	for x in sel:
1998	exports.append(names[x])
1999	dlg.Destroy()
2000	if exports:
2001	G2IO.PDFSave(self,exports)
2002
2003	def OnExportPhase(self,event):
2004	event.Skip()
2005
2006	def OnExportCIF(self,event):
2007	event.Skip()
2008
2009	def OnMakePDFs(self,event):
2010	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2011	TextList = ['All PWDR']
2012	PDFlist = []
2013	Names = []
2014	if self.PatternTree.GetCount():
2015	id, cookie = self.PatternTree.GetFirstChild(self.root)
2016	while id:
2017	name = self.PatternTree.GetItemText(id)
2018	Names.append(name)
2019	if 'PWDR' in name:
2020	TextList.append(name)
2021	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2022	if len(TextList) == 1:
2023	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2024	return
2025	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2026	try:
2027	if dlg.ShowModal() == wx.ID_OK:
2028	result = dlg.GetSelections()
2029	for i in result: PDFlist.append(TextList[i])
2030	if 0 in result:
2031	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2032	for item in PDFlist:
2033	PWDRname = item[4:]
2034	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2035	Data = {
2036	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2037	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2038	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2039	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2040	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2041	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2042	'Lorch':True,}
2043	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2044	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2045	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2046	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2047	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2048	for item in self.ExportPDF: item.Enable(True)
2049	finally:
2050	dlg.Destroy()
2051
2052	def GetPWDRdatafromTree(self,PWDRname):
2053	''' Returns powder data from GSASII tree
2054	input:
2055	PWDRname = powder histogram name as obtained from GetHistogramNames
2056	return:
2057	PWDRdata = powder data dictionary with:
2058	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
2059	'''
2060	PWDRdata = {}
2061	try:
2062	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2063	except ValueError:
2064	PWDRdata['wtFactor'] = 1.0
2065	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2066	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2067	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2068	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2069	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2070	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2071	if 'ranId' not in PWDRdata['Sample Parameters']:
2072	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
2073	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
2074	return PWDRdata
2075
2076	def GetHKLFdatafromTree(self,HKLFname):
2077	''' Returns single crystal data from GSASII tree
2078	input:
2079	HKLFname = single crystal histogram name as obtained from GetHistogramNames
2080	return:
2081	HKLFdata = single crystal data list of reflections: for each reflection:
2082	HKLF =
2083	'''
2084	HKLFdata = {}
2085	try:
2086	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2087	except ValueError:
2088	HKLFdata['wtFactor'] = 1.0
2089	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2090	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2091	return HKLFdata
2092
2093	def GetPhaseData(self):
2094	phaseData = {}
2095	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2096	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2097	else:
2098	print 'no phases to be refined'
2099	return
2100	if sub:
2101	item, cookie = self.PatternTree.GetFirstChild(sub)
2102	while item:
2103	phaseName = self.PatternTree.GetItemText(item)
2104	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2105	if 'ranId' not in phaseData[phaseName]:
2106	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2107	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2108	return phaseData
2109
2110	def GetUsedHistogramsAndPhasesfromTree(self):
2111	''' Returns all histograms that are found in any phase
2112	and any phase that uses a histogram
2113	return:
2114	Histograms = dictionary of histograms as {name:data,...}
2115	Phases = dictionary of phases that use histograms
2116	'''
2117	phaseData = self.GetPhaseData()
2118	if not phaseData:
2119	return {},{}
2120	Histograms = {}
2121	Phases = {}
2122	pId = 0
2123	hId = 0
2124	for phase in phaseData:
2125	Phase = phaseData[phase]
2126	if Phase['Histograms']:
2127	if phase not in Phases:
2128	Phase['pId'] = pId
2129	pId += 1
2130	Phases[phase] = Phase
2131	for hist in Phase['Histograms']:
2132	if hist not in Histograms:
2133	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2134	if 'PWDR' in hist[:4]:
2135	Histograms[hist] = self.GetPWDRdatafromTree(item)
2136	elif 'HKLF' in hist[:4]:
2137	Histograms[hist] = self.GetHKLFdatafromTree(item)
2138	#future restraint, etc. histograms here
2139	Histograms[hist]['hId'] = hId
2140	hId += 1
2141	return Histograms,Phases
2142
2143	class ViewParmDialog(wx.Dialog):
2144	def __init__(self,parent,title,parmDict):
2145	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2146	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2147	panel = wx.Panel(self,size=(300,430))
2148	parmNames = parmDict.keys()
2149	parmNames.sort()
2150	parmText = ' p:h:Parameter refine? value\n'
2151	for name in parmNames:
2152	parmData = parmDict[name]
2153	try:
2154	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2155	except TypeError:
2156	pass
2157	parmTable = wx.TextCtrl(panel,-1,parmText,
2158	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2159	mainSizer = wx.BoxSizer(wx.VERTICAL)
2160	mainSizer.Add(parmTable)
2161	panel.SetSizer(mainSizer)
2162
2163	def OnViewLSParms(self,event):
2164	parmDict = {}
2165	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2166	rigidbodyDict = self.PatternTree.GetItemPyData(
2167	G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'))
2168	rbVary,rbDict = G2str.GetRigidBodyModels(rigidbodyDict,Print=False)
2169	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
2170	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)
2171	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
2172	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
2173	varyList = rbVary+phaseVary+hapVary+histVary
2174	parmDict.update(rbDict)
2175	parmDict.update(phaseDict)
2176	parmDict.update(hapDict)
2177	parmDict.update(histDict)
2178	for parm in parmDict:
2179	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2180	'Omega','Chi','Phi','nDebye','nPeaks']:
2181	parmDict[parm] = [parmDict[parm],' ']
2182	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2183	parmDict[parm] = [parmDict[parm],' ']
2184	elif parm in varyList:
2185	parmDict[parm] = [parmDict[parm],'True']
2186	else:
2187	parmDict[parm] = [parmDict[parm],'False']
2188	parmDict[' Num refined'] = [len(varyList),'']
2189	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2190	try:
2191	if dlg.ShowModal() == wx.ID_OK:
2192	print 'do something with changes?? - No!'
2193	finally:
2194	dlg.Destroy()
2195
2196	def OnRefine(self,event):
2197	self.OnFileSave(event)
2198	# check that constraints are OK here
2199	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2200	if errmsg:
2201	print('Error in constraints:\n'+errmsg+
2202	'\nRefinement not possible')
2203	self.ErrorDialog('Constraint Error',
2204	'Error in constraints:\n'+errmsg+
2205	'\nRefinement not possible')
2206	return
2207	if warnmsg:
2208	print('Conflict between refinment flag settings and constraints:\n'+
2209	warnmsg+'\nRefinement not possible')
2210	self.ErrorDialog('Refinement Flag Error',
2211	'Conflict between refinment flag settings and constraints:\n'+
2212	warnmsg+
2213	'\nRefinement not possible')
2214	return
2215	#works - but it'd be better if it could restore plots
2216	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2217	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2218	screenSize = wx.ClientDisplayRect()
2219	Size = dlg.GetSize()
2220	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2221	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2222	dlg.SetSize(Size)
2223	Rw = 100.00
2224	try:
2225	Rw = G2str.Refine(self.GSASprojectfile,dlg)
2226	finally:
2227	dlg.Destroy()
2228	oldId = self.PatternTree.GetSelection()
2229	oldName = self.PatternTree.GetItemText(oldId)
2230	parentId = self.PatternTree.GetItemParent(oldId)
2231	parentName = ''
2232	if parentId:
2233	parentName = self.PatternTree.GetItemText(parentId)
2234	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2235	try:
2236	if dlg.ShowModal() == wx.ID_OK:
2237	Id = 0
2238	self.PatternTree.DeleteChildren(self.root)
2239	if self.HKL: self.HKL = []
2240	if self.G2plotNB.plotList:
2241	self.G2plotNB.clear()
2242	G2IO.ProjFileOpen(self)
2243	item, cookie = self.PatternTree.GetFirstChild(self.root)
2244	while item and not Id:
2245	name = self.PatternTree.GetItemText(item)
2246	if name[:4] in ['PWDR','HKLF']:
2247	Id = item
2248	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2249	if parentName:
2250	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2251	if parentId:
2252	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2253	else:
2254	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2255	self.PatternTree.SelectItem(itemId)
2256	elif Id:
2257	self.PatternTree.SelectItem(Id)
2258	finally:
2259	dlg.Destroy()
2260
2261	def OnSeqRefine(self,event):
2262	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2263	if not Id:
2264	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2265	self.PatternTree.SetItemPyData(Id,{})
2266	self.OnFileSave(event)
2267	# check that constraints are OK here
2268	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2269	if errmsg:
2270	print('Error in constraints:\n'+errmsg+
2271	'\nRefinement not possible')
2272	self.ErrorDialog('Constraint Error',
2273	'Error in constraints:\n'+errmsg+
2274	'\nRefinement not possible')
2275	return
2276	if warnmsg:
2277	print('Conflict between refinment flag settings and constraints:\n'+
2278	warnmsg+'\nRefinement not possible')
2279	self.ErrorDialog('Refinement Flag Error',
2280	'Conflict between refinment flag settings and constraints:\n'+
2281	warnmsg+'\nRefinement not possible')
2282	return
2283	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2284	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2285	screenSize = wx.ClientDisplayRect()
2286	Size = dlg.GetSize()
2287	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2288	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2289	dlg.SetSize(Size)
2290	try:
2291	G2str.SeqRefine(self.GSASprojectfile,dlg)
2292	finally:
2293	dlg.Destroy()
2294	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2295	try:
2296	if dlg.ShowModal() == wx.ID_OK:
2297	Id = 0
2298	self.PatternTree.DeleteChildren(self.root)
2299	if self.HKL: self.HKL = []
2300	if self.G2plotNB.plotList:
2301	self.G2plotNB.clear()
2302	G2IO.ProjFileOpen(self)
2303	item, cookie = self.PatternTree.GetFirstChild(self.root)
2304	while item and not Id:
2305	name = self.PatternTree.GetItemText(item)
2306	if name[:4] in ['PWDR','HKLF']:
2307	Id = item
2308	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2309	if Id:
2310	self.PatternTree.SelectItem(Id)
2311	finally:
2312	dlg.Destroy()
2313
2314	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2315	result = None
2316	if parent is None:
2317	dlg = wx.MessageDialog(self, message, title, wtype)
2318	else:
2319	dlg = wx.MessageDialog(parent, message, title, wtype)
2320	dlg.CenterOnParent() # not working on Mac
2321	try:
2322	result = dlg.ShowModal()
2323	finally:
2324	dlg.Destroy()
2325	return result
2326
2327	class GSASIImain(wx.App):
2328	def OnInit(self):
2329	self.main = GSASII(None)
2330	self.main.Show()
2331	self.SetTopWindow(self.main)
2332	return True
2333
2334	def main():
2335	application = GSASIImain(0)
2336	if wxInspector: wxeye.InspectionTool().Show()
2337
2338	#application.main.OnRefine(None)
2339	application.MainLoop()
2340
2341	if __name__ == '__main__':
2342	main()

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