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source: trunk/GSASII.py @ 804

Last change on this file since 804 was 804, checked in by vondreele, 11 years ago
remove a "finally" that isn't needed & gives errors sometimes
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 106.7 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2012-11-23 14:47:38 +0000 (Fri, 23 Nov 2012) $
6	# $Author: vondreele $
7	# $Revision: 804 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 804 2012-11-23 14:47:38Z 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: 804 $")
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(
291	self, message="Choose "+label+" input file",
292	#defaultDir=os.getcwd(),
293	defaultFile="",
294	wildcard=choices, style=mode
295	)
296	try:
297	if dlg.ShowModal() == wx.ID_OK:
298	if multiple:
299	filelist = dlg.GetPaths()
300	if len(filelist) == 0: return []
301	else:
302	filename = dlg.GetPath()
303	filelist = [filename,]
304	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
305	else: # cancel was pressed
306	return []
307	finally:
308	dlg.Destroy()
309	rd_list = []
310	filelist1 = []
311	for filename in filelist:
312	# is this a zip file?
313	if os.path.splitext(filename)[1].lower() == '.zip':
314	extractedfiles = G2IO.ExtractFileFromZip(
315	filename,parent=self,
316	multipleselect=True)
317	if extractedfiles is None: continue # error or Cancel
318	if extractedfiles != filename:
319	self.zipfile = filename # save zip name
320	filelist1 += extractedfiles
321	continue
322	filelist1.append(filename)
323	filelist = filelist1
324	for filename in filelist:
325	# is this a zip file?
326	if os.path.splitext(filename)[1].lower() == '.zip':
327	extractedfile = G2IO.ExtractFileFromZip(filename,parent=self)
328	if extractedfile is None: continue # error or Cancel
329	if extractedfile != filename:
330	filename,self.zipfile = extractedfile,filename # now use the file that was created
331	# set what formats are compatible with this file
332	primaryReaders = []
333	secondaryReaders = []
334	for reader in readerlist:
335	flag = reader.ExtensionValidator(filename)
336	if flag is None:
337	secondaryReaders.append(reader)
338	elif flag:
339	primaryReaders.append(reader)
340	if len(secondaryReaders) + len(primaryReaders) == 0:
341	self.ErrorDialog('No Format','No matching format for file '+filename)
342	return []
343
344	fp = None
345	msg = ''
346	try:
347	fp = open(filename,'Ur')
348	if len(filelist) == 1:
349	# confirm we have the right file
350	rdmsg = 'File '+str(filename)+' begins:\n\n'
351	for i in range(3):
352	rdmsg += fp.readline()
353	rdmsg += '\n\nDo you want to read this file?'
354	if not all([ord(c) < 128 for c in rdmsg]): # show only if ASCII
355	rdmsg = 'File '+str(
356	filename)+' is a binary file. Do you want to read this file?'
357	result = wx.ID_NO
358	# it would be better to use something that
359	# would resize better, but this will do for now
360	dlg = wx.MessageDialog(
361	self, rdmsg,
362	'Is this the file you want?',
363	wx.YES_NO \| wx.ICON_QUESTION,
364	)
365	dlg.SetSize((700,300)) # does not resize on Mac
366	try:
367	result = dlg.ShowModal()
368	finally:
369	dlg.Destroy()
370	if result == wx.ID_NO: return []
371
372	self.lastimport = filename
373	# try the file first with Readers that specify the
374	# files extension and later with ones that allow it
375	flag = False
376	for rd in primaryReaders+secondaryReaders:
377	try:
378	fp.seek(0) # rewind
379	if not rd.ContentsValidator(fp): continue # rejected on cursory check
380	repeat = True
381	rdbuffer = {} # create temporary storage for file reader
382	block = 0
383	while repeat:
384	block += 1
385	repeat = False
386	fp.seek(0) # rewind
387	rd.objname = os.path.basename(filename)
388	flag = rd.Reader(filename,fp,self,
389	buffer=rdbuffer,
390	blocknum=block)
391	if flag:
392	rd_list.append(copy.deepcopy(rd)) # success
393	if rd.repeat: repeat = True
394	except:
395	import traceback
396	print traceback.format_exc()
397	msg += '\nError reading file '+filename+' with format '+ rd.formatName
398	#self.ErrorDialog('Read Error',
399	# 'Error reading file '+filename
400	# +' with format '+ rd.formatName)
401	continue
402	if flag:
403	if rd.warnings:
404	self.ErrorDialog('Read Warning','The '+ rd.formatName+
405	' reader reported a warning message:\n\n'+
406	rd.warnings)
407	break # success reading
408	else:
409	self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)
410	except:
411	import traceback
412	print traceback.format_exc()
413	self.ErrorDialog('Open Error','Error on open of file '+filename)
414	finally:
415	if fp: fp.close()
416	return rd_list
417
418	def _Add_ImportMenu_Phase(self,parent):
419	'''configure the Import Phase menus accord to the readers found in _init_Imports
420	'''
421	submenu = wx.Menu()
422	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
423	submenu, help='Import phase data')
424	for reader in self.ImportPhaseReaderlist:
425	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
426	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
427	self.ImportMenuId[item.GetId()] = reader
428	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
429	item = submenu.Append(wx.ID_ANY,
430	help='Import phase data, use file to try to determine format',
431	kind=wx.ITEM_NORMAL,
432	text='guess format from file')
433	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
434
435	def OnImportPhase(self,event):
436	# look up which format was requested
437	reqrdr = self.ImportMenuId.get(event.GetId())
438	rdlist = self.OnImportGeneric(reqrdr,
439	self.ImportPhaseReaderlist,
440	'phase')
441	if len(rdlist) == 0: return
442	# for now rdlist is only expected to have one element
443	# but this will allow multiple phases to be imported
444	self.CheckNotebook()
445	for rd in rdlist:
446	dlg = wx.TextEntryDialog( # allow editing of phase name
447	self, 'Enter the name for the new phase',
448	'Edit phase name', rd.Phase['General']['Name'],
449	style=wx.OK)
450	dlg.CenterOnParent()
451	if dlg.ShowModal() == wx.ID_OK:
452	rd.Phase['General']['Name'] = dlg.GetValue()
453	dlg.Destroy()
454	PhaseName = rd.Phase['General']['Name']
455	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
456	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
457	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
458	else:
459	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
460	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
461	self.PatternTree.SetItemPyData(psub,rd.Phase)
462	self.PatternTree.Expand(self.root) # make sure phases are seen
463	self.PatternTree.Expand(sub)
464	self.PatternTree.Expand(psub)
465	return # success
466
467	def _Add_ImportMenu_Sfact(self,parent):
468	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
469	'''
470	submenu = wx.Menu()
471	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
472	submenu, help='Import Structure Factor data')
473	for reader in self.ImportSfactReaderlist:
474	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
475	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
476	self.ImportMenuId[item.GetId()] = reader
477	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
478	item = submenu.Append(wx.ID_ANY,
479	help='Import Structure Factor, use file to try to determine format',
480	kind=wx.ITEM_NORMAL,
481	text='guess format from file')
482	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
483
484	def OnImportSfact(self,event):
485	# look up which format was requested
486	reqrdr = self.ImportMenuId.get(event.GetId())
487	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
488	'Structure Factor')
489	if len(rdlist) == 0: return
490	self.CheckNotebook()
491	for rd in rdlist:
492	HistName = rd.objname
493	if len(rdlist) <= 2:
494	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
495	self, 'Enter the name for the new Structure Factor',
496	'Edit Structure Factor name', HistName,
497	style=wx.OK)
498	dlg.CenterOnParent()
499	if dlg.ShowModal() == wx.ID_OK:
500	HistName = dlg.GetValue()
501	dlg.Destroy()
502	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
503	Id = self.PatternTree.AppendItem(parent=self.root,
504	text='HKLF '+HistName)
505	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.RefList])
506	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
507	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
508	self.PatternTree.SetItemPyData(
509	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
510	rd.Controls)
511	self.PatternTree.SetItemPyData(
512	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
513	self.PatternTree.SelectItem(Id)
514	self.PatternTree.Expand(Id)
515	self.Sngl = Id
516	return # success
517
518	def _Add_ImportMenu_powder(self,parent):
519	'''configure the Powder Data menus accord to the readers found in _init_Imports
520	'''
521	submenu = wx.Menu()
522	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
523	submenu, help='Import Powder data')
524	for reader in self.ImportPowderReaderlist:
525	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
526	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
527	self.ImportMenuId[item.GetId()] = reader
528	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
529	item = submenu.Append(wx.ID_ANY,
530	help='Import powder data, use file to try to determine format',
531	kind=wx.ITEM_NORMAL,text='guess format from file')
532	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
533
534	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
535	'''Read a GSAS-II (new) instrument parameter file'''
536	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
537	return None
538	if not os.path.exists(instfile): # no such file
539	return None
540	File = open(instfile,'r')
541	S = File.readline()
542	if not S.startswith('#GSAS-II'): # not a valid file
543	File.close()
544	return None
545	newItems = []
546	newVals = []
547	while S:
548	if S[0] == '#':
549	S = File.readline()
550	continue
551	[item,val] = S[:-1].split(':')
552	newItems.append(item)
553	try:
554	newVals.append(float(val))
555	except ValueError:
556	newVals.append(val)
557	S = File.readline()
558	File.close()
559	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,])
560
561	def ReadPowderIparm(self,instfile,bank,databanks,rd):
562	'''Read a GSAS (old) instrument parameter file'''
563	if not os.path.exists(instfile): # no such file
564	return {}
565	try:
566	fp = open(instfile,'Ur')
567	Iparm = {}
568	for S in fp:
569	Iparm[S[:12]] = S[12:-1]
570	except IOError:
571	print('Error reading file:'+str(instfile))
572	finally:
573	fp.close()
574
575	try:
576	ibanks = int(Iparm.get('INS BANK ').strip())
577	except:
578	ibanks = 1
579	hType = Iparm['INS HTYPE '].strip()
580	if ibanks == 1: # there is only one bank here, return it
581	rd.instbank = 1
582	return Iparm
583	if 'PNT' in hType:
584	rd.instbank = bank
585	elif ibanks != databanks:
586	# number of banks in data and prm file not not agree, need a
587	# choice from a human here
588	choices = []
589	for i in range(1,1+ibanks):
590	choices.append('Bank '+str(i))
591	bank = rd.BlockSelector(
592	choices, self,
593	title='Select an instrument parameter bank for '+
594	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
595	'\nOr use Cancel to select from the default parameter sets',
596	header='Block Selector')
597	if bank is None: return {}
598	# pull out requested bank # bank from the data, and change the bank to 1
599	IparmS = {}
600	for key in Iparm:
601	if key[4:6] == " ":
602	IparmS[key] = Iparm[key]
603	elif int(key[4:6].strip()) == bank:
604	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
605	rd.instbank = bank
606	return IparmS
607
608	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
609	'''Open and read an instrument parameter file for a data file
610	Returns the list of parameters used in the data tree
611	'''
612	def SetPowderInstParms(Iparm, rd):
613	'''extracts values from instrument parameters in rd.instdict
614	or in array Iparm.
615	Create and return the contents of the instrument parameter tree entry.
616	'''
617	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
618	# override inst values with values read from data file
619	if rd.instdict.get('type'):
620	DataType = rd.instdict.get('type')
621	data = [DataType,]
622	if 'C' in DataType:
623	wave1 = None
624	wave2 = 0.0
625	if rd.instdict.get('wave'):
626	wl = rd.instdict.get('wave')
627	wave1 = wl[0]
628	if len(wl) > 1: wave2 = wl[1]
629	s = Iparm['INS 1 ICONS']
630	if not wave1:
631	wave1 = G2IO.sfloat(s[:10])
632	wave2 = G2IO.sfloat(s[10:20])
633	v = (wave1,wave2,
634	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
635	if not v[1]:
636	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
637	v = (v[0],v[2],v[4])
638	codes = [0,0,0,0]
639	else:
640	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
641	codes = [0,0,0,0,0,0]
642	data.extend(v)
643	v1 = Iparm['INS 1PRCF1 '].split()
644	v = Iparm['INS 1PRCF11'].split()
645	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
646	azm = Iparm.get('INS 1DETAZM')
647	if azm is None: #not in this Iparm file
648	azm = 0.0
649	else:
650	azm = float(azm)
651	v = Iparm['INS 1PRCF12'].split()
652	if v1[0] == 3:
653	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
654	else:
655	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
656	codes.extend([0,0,0,0,0,0,0])
657	return [G2IO.makeInstDict(names,data,codes),{}]
658	elif 'T' in DataType:
659	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1','sig-0','sig-1','X','Y','Azimuth']
660	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0]
661	azm = 0.
662	if 'INS 1DETAZM' in Iparm:
663	azm = float(Iparm['INS 1DETAZM'])
664	s = Iparm['INS 1BNKPAR'].split()
665	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
666	s = Iparm['INS 1 ICONS'].split()
667	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
668	s = Iparm['INS 1PRCF1 '].split()
669	pfType = int(s[0])
670	s = Iparm['INS 1PRCF11'].split()
671	if abs(pfType) == 1:
672	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
673	s = Iparm['INS 1PRCF12'].split()
674	data.extend([0.0,G2IO.sfloat(s[1]),0.0,0.0,azm])
675	elif abs(pfType) in [3,4,5]:
676	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
677	if abs(pfType) == 4:
678	data.extend([0.0,G2IO.sfloat(s[3]),0.0,0.0,azm])
679	else:
680	s = Iparm['INS 1PRCF12'].split()
681	data.extend([0.0,G2IO.sfloat(s[0]),0.0,0.0,azm])
682	Inst1 = G2IO.makeInstDict(names,data,codes)
683	Inst2 = {}
684	if pfType < 0:
685	Ipab = 'INS 1PAB'+str(-pfType)
686	Npab = int(Iparm[Ipab+' '].strip())
687	Inst2['Pdabc'] = []
688	for i in range(Npab):
689	k = Ipab+str(i+1).rjust(2)
690	s = Iparm[k].split()
691	Inst2['Pdabc'].append([float(t) for t in s])
692	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
693	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
694	if 'INS 1I ITYP' in Iparm:
695	s = Iparm['INS 1I ITYP'].split()
696	Ityp = int(s[0])
697	Tminmax = [float(s[1])1000.,float(s[2])1000.]
698	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
699	if Ityp in [1,2,4]:
700	Inst2['Itype'] = Itypes[Ityp-1]
701	Inst2['Tminmax'] = Tminmax
702	Icoeff = []
703	Iesd = []
704	Icovar = []
705	for i in range(3):
706	s = Iparm['INS 1ICOFF'+str(i+1)].split()
707	Icoeff += [float(S) for S in s]
708	s = Iparm['INS 1IECOF'+str(i+1)].split()
709	Iesd += [float(S) for S in s]
710	for i in range(8):
711	s = Iparm['INS 1IECOR'+str(i+1)].split()
712	Icovar += [float(S) for S in s]
713	Inst2['Icoeff'] = Icoeff
714	Inst2['Iesd'] = Iesd
715	Inst2['Icovar'] = Icovar
716	return [Inst1,Inst2]
717
718	# stuff we might need from the reader
719	filename = rd.powderentry[0]
720	bank = rd.powderentry[2]
721	numbanks = rd.numbanks
722	# is there an instrument parameter file defined for the current data set?
723	if rd.instparm or (lastdatafile == filename and lastIparmfile):
724	if rd.instparm:
725	instfile = os.path.join(os.path.split(filename)[0],
726	rd.instparm)
727	else:
728	# for multiple reads of one data file, reuse the inst parm file
729	instfile = lastIparmfile
730	if os.path.exists(instfile):
731	#print 'debug: try read',instfile
732	instParmList = self.ReadPowderInstprm(instfile)
733	if instParmList is not None:
734	rd.instfile = instfile
735	rd.instmsg = 'GSAS-II file '+instfile
736	return instParmList
737	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
738	if Iparm:
739	#print 'debug: success'
740	rd.instfile = instfile
741	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
742	return SetPowderInstParms(Iparm,rd)
743	else:
744	self.ErrorDialog('Open Error','Error opening instrument parameter file '
745	+str(instfile)+' requested by file '+ filename)
746	# is there an instrument parameter file matching the current file
747	# with extension .inst or .prm? If so read it
748	basename = os.path.splitext(filename)[0]
749	for ext in '.instprm','.prm','.inst','.ins':
750	instfile = basename + ext
751	instParmList = self.ReadPowderInstprm(instfile)
752	if instParmList is not None:
753	rd.instfile = instfile
754	rd.instmsg = 'GSAS-II file '+instfile
755	return instParmList
756	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
757	if Iparm:
758	#print 'debug: success'
759	rd.instfile = instfile
760	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
761	return SetPowderInstParms(Iparm,rd)
762	else:
763	#print 'debug: open/read failed',instfile
764	pass # fail silently
765
766	# did we read the data file from a zip? If so, look there for a
767	# instrument parameter file
768	if self.zipfile:
769	for ext in '.instprm','.prm','.inst','.ins':
770	instfile = G2IO.ExtractFileFromZip(
771	self.zipfile,
772	selection=os.path.split(basename + ext)[1],
773	parent=self)
774	if instfile is not None and instfile != self.zipfile:
775	print 'debug:',instfile,'created from ',self.zipfile
776	instParmList = self.ReadPowderInstprm(instfile)
777	if instParmList is not None:
778	rd.instfile = instfile
779	rd.instmsg = 'GSAS-II file '+instfile
780	return instParmList
781	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
782	if Iparm:
783	rd.instfile = instfile
784	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
785	return SetPowderInstParms(Iparm,rd)
786	else:
787	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
788	pass # fail silently
789
790	while True: # loop until we get a file that works or we get a cancel
791	instfile = ''
792	dlg = wx.FileDialog(
793	self,
794	'Choose inst. param file for "'
795	+rd.idstring
796	+'" (or Cancel for default)',
797	'.', '',
798	'GSAS-II iparm file (.instprm)\|.instprm\|'
799	'GSAS iparm file (.prm)\|.prm\|'
800	'GSAS iparm file (.inst)\|.inst\|'
801	'GSAS iparm file (.ins)\|.ins\|'
802	'All files (.)\|.',
803	wx.OPEN\|wx.CHANGE_DIR)
804	if os.path.exists(lastIparmfile):
805	dlg.SetFilename(lastIparmfile)
806	if dlg.ShowModal() == wx.ID_OK:
807	instfile = dlg.GetPath()
808	dlg.Destroy()
809	if not instfile: break
810	instParmList = self.ReadPowderInstprm(instfile)
811	if instParmList is not None:
812	rd.instfile = instfile
813	rd.instmsg = 'GSAS-II file '+instfile
814	return instParmList
815	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
816	if Iparm:
817	#print 'debug: success with',instfile
818	rd.instfile = instfile
819	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
820	return SetPowderInstParms(Iparm,rd)
821	else:
822	self.ErrorDialog('Read Error',
823	'Error opening/reading file '+str(instfile))
824
825	# still no success: offer user choice of defaults
826	while True: # loop until we get a choice
827	choices = []
828	head = 'Select from default instrument parameters for '+rd.idstring
829
830	for l in rd.defaultIparm_lbl:
831	choices.append('Defaults for '+l)
832	res = rd.BlockSelector(
833	choices,
834	ParentFrame=self,
835	title=head,
836	header='Select default inst parms',)
837	if res is None: continue
838	rd.instfile = ''
839	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
840	return SetPowderInstParms(rd.defaultIparms[res],rd)
841
842	def OnImportPowder(self,event):
843	'''reads powder data using a variety of formats
844	reads an instrument parameter file for each dataset
845	'''
846	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
847	rdlist = self.OnImportGeneric(reqrdr,self.ImportPowderReaderlist,
848	'Powder Data',multiple=True)
849	if len(rdlist) == 0: return
850	self.CheckNotebook()
851	Iparm = None
852	lastIparmfile = ''
853	lastdatafile = ''
854	for rd in rdlist:
855	# get instrument parameters for each dataset
856	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
857	lastIparmfile = rd.instfile
858	lastdatafile = rd.powderentry[0]
859	print 'Read powder data '+str(rd.idstring)+ \
860	' from file '+str(self.lastimport) + \
861	' with parameters from '+str(rd.instmsg)
862	# data are read, now store them in the tree
863	Id = self.PatternTree.AppendItem(parent=self.root,
864	text='PWDR '+rd.idstring)
865	if 'T' in Iparm1['Type'][0]:
866	if not rd.clockWd and rd.GSAS:
867	rd.powderdata[0] *= 100. #put back the CW centideg correction
868	cw = np.diff(rd.powderdata[0])
869	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
870	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
871	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
872	if 'Itype' in Iparm2:
873	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
874	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
875	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
876	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
877	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
878	var = 1./rd.powderdata[2][Ibeg:Ifin]
879	var += WYIrd.powderdata[1]*2
880	var /= YI**2
881	rd.powderdata[2] = 1./var
882	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
883	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
884	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
885	Tmin = min(rd.powderdata[0])
886	Tmax = max(rd.powderdata[0])
887	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.powderdata])
888	self.PatternTree.SetItemPyData(
889	self.PatternTree.AppendItem(Id,text='Comments'),
890	rd.comments)
891	self.PatternTree.SetItemPyData(
892	self.PatternTree.AppendItem(Id,text='Limits'),
893	[(Tmin,Tmax),[Tmin,Tmax]])
894	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
895	self.PatternTree.SetItemPyData(
896	self.PatternTree.AppendItem(Id,text='Background'),
897	[['chebyschev',True,3,1.0,0.0,0.0],
898	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
899	self.PatternTree.SetItemPyData(
900	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
901	[Iparm1,Iparm2])
902	self.PatternTree.SetItemPyData(
903	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
904	rd.Sample)
905	self.PatternTree.SetItemPyData(
906	self.PatternTree.AppendItem(Id,text='Peak List')
907	,[])
908	self.PatternTree.SetItemPyData(
909	self.PatternTree.AppendItem(Id,text='Index Peak List'),
910	[])
911	self.PatternTree.SetItemPyData(
912	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
913	[])
914	self.PatternTree.SetItemPyData(
915	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
916	{})
917	self.PatternTree.Expand(Id)
918	self.PatternTree.SelectItem(Id)
919	return # success
920
921	def _init_Exports(self,parent):
922	'''This is a place holder for when exports are handled in a manner similar to imports
923	'''
924	# submenu = wx.Menu()
925	# item = parent.AppendMenu(
926	# wx.ID_ANY, 'entire project',
927	# submenu, help='Export entire project')
928	# item = submenu.Append(
929	# wx.ID_ANY,
930	# help='this is a module for testing',
931	# kind=wx.ITEM_NORMAL,
932	# text='to test file')
933	# self.Bind(wx.EVT_MENU, self.OnExportTest, id=item.GetId())
934	# import G2export
935	# def OnExportTest(self,event):
936	# import G2export
937	# reload(G2export)
938	# G2export.ProjExport(self)
939
940	def _Add_ExportMenuItems(self,parent):
941	item = parent.Append(
942	help='Select PWDR item to enable',id=wx.ID_ANY,
943	kind=wx.ITEM_NORMAL,
944	text='Export Powder Patterns...')
945	self.ExportPattern.append(item)
946	item.Enable(False)
947	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
948
949	item = parent.Append(
950	help='',id=wx.ID_ANY,
951	kind=wx.ITEM_NORMAL,
952	text='Export All Peak Lists...')
953	self.ExportPeakList.append(item)
954	item.Enable(True)
955	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
956
957	item = parent.Append(
958	help='',id=wx.ID_ANY,
959	kind=wx.ITEM_NORMAL,
960	text='Export HKLs...')
961	self.ExportHKL.append(item)
962	item.Enable(False)
963	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
964
965	item = parent.Append(
966	help='Select PDF item to enable',
967	id=wx.ID_ANY,
968	kind=wx.ITEM_NORMAL,
969	text='Export PDF...')
970	self.ExportPDF.append(item)
971	item.Enable(False)
972	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
973
974	item = parent.Append(
975	help='',id=wx.ID_ANY,
976	kind=wx.ITEM_NORMAL,
977	text='Export Phase...')
978	self.ExportPhase.append(item)
979	item.Enable(False)
980	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=item.GetId())
981
982	item = parent.Append(
983	help='',id=wx.ID_ANY,
984	kind=wx.ITEM_NORMAL,
985	text='Export CIF...')
986	self.ExportCIF.append(item)
987	item.Enable(False)
988	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=item.GetId())
989
990	def FillMainMenu(self,menubar):
991	'''Define contents of the main GSAS-II menu for the (main) data tree window
992	in the mac, used also for the data item windows as well.
993	'''
994	File = wx.Menu(title='')
995	menubar.Append(menu=File, title='File')
996	self._Add_FileMenuItems(File)
997	Data = wx.Menu(title='')
998	menubar.Append(menu=Data, title='Data')
999	self._Add_DataMenuItems(Data)
1000	Calculate = wx.Menu(title='')
1001	menubar.Append(menu=Calculate, title='Calculate')
1002	self._Add_CalculateMenuItems(Calculate)
1003	Import = wx.Menu(title='')
1004	menubar.Append(menu=Import, title='Import')
1005	self._Add_ImportMenu_Phase(Import)
1006	self._Add_ImportMenu_powder(Import)
1007	self._Add_ImportMenu_Sfact(Import)
1008	Export = wx.Menu(title='')
1009	menubar.Append(menu=Export, title='Export')
1010	self._Add_ExportMenuItems(Export)
1011	#self._init_Exports(Export)
1012	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1013	morehelpitems=[('&Tutorials','Tutorials')])
1014	menubar.Append(menu=HelpMenu,title='&Help')
1015
1016	def _init_ctrls(self, parent):
1017	wx.Frame.__init__(self, name='GSASII', parent=parent,
1018	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1019	clientSize = wx.ClientDisplayRect()
1020	Size = self.GetSize()
1021	xPos = clientSize[2]-Size[0]
1022	self.SetPosition(wx.Point(xPos,clientSize[1]))
1023	self._init_Imports()
1024	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1025	self.MakePDF = []
1026	self.Refine = []
1027	self.SeqRefine = []
1028	self.ExportPattern = []
1029	self.ExportPeakList = []
1030	self.ExportHKL = []
1031	self.ExportPDF = []
1032	self.ExportPhase = []
1033	self.ExportCIF = []
1034	#
1035	self.GSASIIMenu = wx.MenuBar()
1036	self.FillMainMenu(self.GSASIIMenu)
1037	self.SetMenuBar(self.GSASIIMenu)
1038	self.Bind(wx.EVT_SIZE, self.OnSize)
1039	self.CreateStatusBar()
1040	self.mainPanel = wx.Panel(self,-1)
1041
1042	wxID_PATTERNTREE = wx.NewId()
1043	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1044	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1045	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1046	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1047	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1048	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1049	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1050	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1051	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1052	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1053	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1054	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1055	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1056
1057	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1058	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1059	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1060	plotFrame.Show()
1061
1062	self.dataDisplay = None
1063
1064	def __init__(self, parent):
1065	self._init_ctrls(parent)
1066	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1067	# various defaults
1068	self.oldFocus = None
1069	self.GSASprojectfile = ''
1070	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1071	self.undofile = ''
1072	self.TreeItemDelete = False
1073	self.Offset = [0.0,0.0]
1074	self.delOffset = .02
1075	self.refOffset = -100.0
1076	self.refDelt = .01
1077	self.Weight = False
1078	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1079	self.IfPlot = False
1080	self.PatternId = 0
1081	self.PickId = 0
1082	self.PeakTable = []
1083	self.LimitsTable = []
1084	self.HKL = []
1085	self.Lines = []
1086	self.itemPicked = None
1087	self.dataFrame = None
1088	self.Interpolate = 'nearest'
1089	self.ContourColor = 'Paired'
1090	self.VcovColor = 'RdYlGn'
1091	self.Projection = 'equal area'
1092	self.logPlot = False
1093	self.qPlot = False
1094	self.Contour = False
1095	self.Legend = False
1096	self.SinglePlot = False
1097	self.SubBack = False
1098	self.plotView = 0
1099	self.Image = 0
1100	self.oldImagefile = ''
1101	self.ImageZ = []
1102	self.Integrate = 0
1103	self.imageDefault = {}
1104	self.Sngl = 0
1105	self.ifGetRing = False
1106	self.setPoly = False
1107	arg = sys.argv
1108	if len(arg) > 1:
1109	self.GSASprojectfile = arg[1]
1110	self.dirname = os.path.dirname(arg[1])
1111	if self.dirname: os.chdir(self.dirname)
1112	G2IO.ProjFileOpen(self)
1113	self.PatternTree.Expand(self.root)
1114	for item in self.Refine: item.Enable(True)
1115	for item in self.SeqRefine: item.Enable(True)
1116
1117	def OnSize(self,event):
1118	w,h = self.GetClientSizeTuple()
1119	self.mainPanel.SetSize(wx.Size(w,h))
1120	self.PatternTree.SetSize(wx.Size(w,h))
1121
1122	def OnPatternTreeSelChanged(self, event):
1123	if self.TreeItemDelete:
1124	self.TreeItemDelete = False
1125	else:
1126	pltNum = self.G2plotNB.nb.GetSelection()
1127	if pltNum >= 0: #to avoid the startup with no plot!
1128	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1129	pltPlot = pltPage.figure
1130	item = event.GetItem()
1131	G2gd.MovePatternTreeToGrid(self,item)
1132	if self.oldFocus:
1133	self.oldFocus.SetFocus()
1134
1135	def OnPatternTreeItemCollapsed(self, event):
1136	event.Skip()
1137
1138	def OnPatternTreeItemExpanded(self, event):
1139	event.Skip()
1140
1141	def OnPatternTreeItemDelete(self, event):
1142	self.TreeItemDelete = True
1143
1144	def OnPatternTreeItemActivated(self, event):
1145	event.Skip()
1146
1147	def OnPatternTreeKeyDown(self,event):
1148	key = event.GetKeyCode()
1149	item = self.PickId
1150	if type(item) is int: return # is this the toplevel in tree?
1151	if key == wx.WXK_UP:
1152	self.oldFocus = wx.Window.FindFocus()
1153	self.PatternTree.GetPrevSibling(item)
1154	elif key == wx.WXK_DOWN:
1155	self.oldFocus = wx.Window.FindFocus()
1156	self.PatternTree.GetNextSibling(item)
1157
1158	def OnReadPowderPeaks(self,event):
1159	Cuka = 1.54052
1160	self.CheckNotebook()
1161	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1162	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1163	try:
1164	if dlg.ShowModal() == wx.ID_OK:
1165	self.HKL = []
1166	self.powderfile = dlg.GetPath()
1167	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1168	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1169	data = ['PKS',Cuka,0.0]
1170	names = ['Type','Lam','Zero']
1171	codes = [0,0,0]
1172	inst = [G2IO.makeInstDict(names,data,codes),{}]
1173	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1174	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1175	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1176	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1177	self.PatternTree.Expand(Id)
1178	self.PatternTree.SelectItem(Id)
1179	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1180	finally:
1181	dlg.Destroy()
1182
1183	def OnImageRead(self,event):
1184	self.CheckNotebook()
1185	dlg = wx.FileDialog(
1186	self, 'Choose image files', '.', '',
1187	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\|'
1188	'.tif;.tiff;.mar;.avg;.sum;.img;.G2img;*.zip\|'
1189	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1190	'MAR file (.mar)\|.mar\|'
1191	'GE Image (.avg;.sum)\|.avg;.sum\|'
1192	'ADSC Image (.img)\|.img\|'
1193	'GSAS-II Image (.G2img)\|.G2img\|'
1194	'Zip archive (.zip)\|.zip\|'
1195	'All files (.)\|.',
1196	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1197	try:
1198	if dlg.ShowModal() == wx.ID_OK:
1199	imagefiles = dlg.GetPaths()
1200	imagefiles.sort()
1201	for imagefile in imagefiles:
1202	# if a zip file, open and extract
1203	if os.path.splitext(imagefile)[1].lower() == '.zip':
1204	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1205	if extractedfile is not None and extractedfile != imagefile:
1206	imagefile = extractedfile
1207	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1208	if Comments:
1209	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1210	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1211	Imax = np.amax(Image)
1212	Imin = max(0.0,np.amin(Image)) #force positive
1213	if self.imageDefault:
1214	Data = copy.copy(self.imageDefault)
1215	Data['showLines'] = True
1216	Data['ring'] = []
1217	Data['rings'] = []
1218	Data['cutoff'] = 10
1219	Data['pixLimit'] = 20
1220	Data['edgemin'] = 100000000
1221	Data['calibdmin'] = 0.5
1222	Data['calibskip'] = 0
1223	Data['ellipses'] = []
1224	Data['calibrant'] = ''
1225	else:
1226	Data['type'] = 'PWDR'
1227	Data['color'] = 'Paired'
1228	Data['tilt'] = 0.0
1229	Data['rotation'] = 0.0
1230	Data['showLines'] = False
1231	Data['ring'] = []
1232	Data['rings'] = []
1233	Data['cutoff'] = 10
1234	Data['pixLimit'] = 20
1235	Data['calibdmin'] = 0.5
1236	Data['calibskip'] = 0
1237	Data['edgemin'] = 100000000
1238	Data['ellipses'] = []
1239	Data['calibrant'] = ''
1240	Data['IOtth'] = [2.0,5.0]
1241	Data['LRazimuth'] = [135,225]
1242	Data['azmthOff'] = 0.0
1243	Data['outChannels'] = 2500
1244	Data['outAzimuths'] = 1
1245	Data['centerAzm'] = False
1246	Data['fullIntegrate'] = False
1247	Data['setRings'] = False
1248	Data['background image'] = ['',1.0]
1249	Data['setDefault'] = False
1250	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1251	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1252	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1253	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1254	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1255	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1256	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1257	self.PickId = Id
1258	self.Image = Id
1259	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1260	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1261	finally:
1262	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1263	os.chdir(path)
1264	dlg.Destroy()
1265
1266	def CheckNotebook(self):
1267	'''Make sure the data tree has the minimally expected controls
1268	(BHT) correct?
1269	'''
1270	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1271	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1272	self.PatternTree.SetItemPyData(sub,[''])
1273	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1274	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1275	self.PatternTree.SetItemPyData(sub,{})
1276	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1277	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1278	self.PatternTree.SetItemPyData(sub,{})
1279	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1280	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1281	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1282	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1283	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1284	self.PatternTree.SetItemPyData(sub,{})
1285
1286
1287	class CopyDialog(wx.Dialog):
1288	def __init__(self,parent,title,text,data):
1289	wx.Dialog.__init__(self,parent,-1,title,
1290	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1291	self.data = data
1292	panel = wx.Panel(self)
1293	mainSizer = wx.BoxSizer(wx.VERTICAL)
1294	topLabl = wx.StaticText(panel,-1,text)
1295	mainSizer.Add((10,10),1)
1296	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1297	mainSizer.Add((10,10),1)
1298	ncols = len(data)/40+1
1299	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1300	for id,item in enumerate(self.data):
1301	ckbox = wx.CheckBox(panel,id,item[1])
1302	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1303	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1304	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1305	OkBtn = wx.Button(panel,-1,"Ok")
1306	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1307	cancelBtn = wx.Button(panel,-1,"Cancel")
1308	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1309	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1310	btnSizer.Add((20,20),1)
1311	btnSizer.Add(OkBtn)
1312	btnSizer.Add((20,20),1)
1313	btnSizer.Add(cancelBtn)
1314	btnSizer.Add((20,20),1)
1315
1316	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1317	panel.SetSizer(mainSizer)
1318	panel.Fit()
1319	self.Fit()
1320
1321	def OnCopyChange(self,event):
1322	id = event.GetId()
1323	self.data[id][0] = self.FindWindowById(id).GetValue()
1324
1325	def OnOk(self,event):
1326	parent = self.GetParent()
1327	parent.Raise()
1328	self.EndModal(wx.ID_OK)
1329
1330	def OnCancel(self,event):
1331	parent = self.GetParent()
1332	parent.Raise()
1333	self.EndModal(wx.ID_CANCEL)
1334
1335	def GetData(self):
1336	return self.data
1337
1338	class SumDialog(wx.Dialog):
1339	def __init__(self,parent,title,text,dataType,data):
1340	wx.Dialog.__init__(self,parent,-1,title,
1341	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1342	self.data = data
1343	panel = wx.Panel(self)
1344	mainSizer = wx.BoxSizer(wx.VERTICAL)
1345	topLabl = wx.StaticText(panel,-1,text)
1346	mainSizer.Add((10,10),1)
1347	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1348	mainSizer.Add((10,10),1)
1349	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1350	for id,item in enumerate(self.data[:-1]):
1351	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1352	name.SetEditable(False)
1353	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1354	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1355	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1356	dataGridSizer.Add(scale,0,wx.LEFT,10)
1357	dataGridSizer.Add(name,0,wx.RIGHT,10)
1358	if dataType:
1359	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1360	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1361	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1362	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1363	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1364	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1365	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1366	OkBtn = wx.Button(panel,-1,"Ok")
1367	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1368	cancelBtn = wx.Button(panel,-1,"Cancel")
1369	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1370	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1371	btnSizer.Add((20,20),1)
1372	btnSizer.Add(OkBtn)
1373	btnSizer.Add((20,20),1)
1374	btnSizer.Add(cancelBtn)
1375	btnSizer.Add((20,20),1)
1376
1377	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1378	panel.SetSizer(mainSizer)
1379	panel.Fit()
1380	self.Fit()
1381
1382	def OnScaleChange(self,event):
1383	id = event.GetId()
1384	value = self.FindWindowById(id).GetValue()
1385	try:
1386	self.data[id][0] = float(value)
1387	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1388	except ValueError:
1389	if value and '-' not in value[0]:
1390	print 'bad input - numbers only'
1391	self.FindWindowById(id).SetValue('0.000')
1392
1393	def OnNameChange(self,event):
1394	self.data[-1] = self.name.GetValue()
1395
1396	def OnOk(self,event):
1397	parent = self.GetParent()
1398	parent.Raise()
1399	self.EndModal(wx.ID_OK)
1400
1401	def OnCancel(self,event):
1402	parent = self.GetParent()
1403	parent.Raise()
1404	self.EndModal(wx.ID_CANCEL)
1405
1406	def GetData(self):
1407	return self.data
1408
1409	class ConstraintDialog(wx.Dialog):
1410	'''Window to edit Constraint values
1411	'''
1412	def __init__(self,parent,title,text,data,separator='*'):
1413	wx.Dialog.__init__(self,parent,-1,title,
1414	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1415	self.data = data
1416	panel = wx.Panel(self)
1417	mainSizer = wx.BoxSizer(wx.VERTICAL)
1418	topLabl = wx.StaticText(panel,-1,text)
1419	mainSizer.Add((10,10),1)
1420	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1421	mainSizer.Add((10,10),1)
1422	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1423	for id,item in enumerate(self.data[:-1]):
1424	lbl = item[1]
1425	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1426	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1427	style=wx.ALIGN_RIGHT)
1428	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1429	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1430	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1431	dataGridSizer.Add(name,0,wx.LEFT,10)
1432	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1433	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1434	OkBtn = wx.Button(panel,-1,"Ok")
1435	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1436	cancelBtn = wx.Button(panel,-1,"Cancel")
1437	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1438	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1439	btnSizer.Add((20,20),1)
1440	btnSizer.Add(OkBtn)
1441	btnSizer.Add((20,20),1)
1442	btnSizer.Add(cancelBtn)
1443	btnSizer.Add((20,20),1)
1444
1445	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1446	panel.SetSizer(mainSizer)
1447	panel.Fit()
1448	self.Fit()
1449	self.CenterOnParent()
1450
1451	def OnNameChange(self,event):
1452	self.data[-1] = self.name.GetValue()
1453
1454	def OnScaleChange(self,event):
1455	id = event.GetId()
1456	value = self.FindWindowById(id).GetValue()
1457	try:
1458	self.data[id][0] = float(value)
1459	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1460	except ValueError:
1461	if value and '-' not in value[0]:
1462	print 'bad input - numbers only'
1463	self.FindWindowById(id).SetValue('0.000')
1464
1465	def OnOk(self,event):
1466	parent = self.GetParent()
1467	parent.Raise()
1468	self.EndModal(wx.ID_OK)
1469
1470	def OnCancel(self,event):
1471	parent = self.GetParent()
1472	parent.Raise()
1473	self.EndModal(wx.ID_CANCEL)
1474
1475	def GetData(self):
1476	return self.data
1477
1478	def OnPwdrSum(self,event):
1479	TextList = []
1480	DataList = []
1481	SumList = []
1482	Names = []
1483	Inst = None
1484	SumItemList = []
1485	Comments = ['Sum equals: \n']
1486	if self.PatternTree.GetCount():
1487	item, cookie = self.PatternTree.GetFirstChild(self.root)
1488	while item:
1489	name = self.PatternTree.GetItemText(item)
1490	Names.append(name)
1491	if 'PWDR' in name:
1492	TextList.append([0.0,name])
1493	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1494	if not Inst:
1495	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1496	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1497	if len(TextList) < 2:
1498	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1499	return
1500	TextList.append('default_sum_name')
1501	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1502	try:
1503	if dlg.ShowModal() == wx.ID_OK:
1504	lenX = 0
1505	Xminmax = [0,0]
1506	Xsum = []
1507	Ysum = []
1508	Vsum = []
1509	result = dlg.GetData()
1510	for i,item in enumerate(result[:-1]):
1511	scale,name = item
1512	data = DataList[i]
1513	if scale:
1514	Comments.append("%10.3f %s" % (scale,' * '+name))
1515	x,y,w,yc,yb,yd = data #numpy arrays!
1516	v = 1./w
1517	if lenX:
1518	if lenX != len(x):
1519	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1520	'\nExpected:'+str(lenX)+ \
1521	'\nFound: '+str(len(x))+'\nfor '+name)
1522	return
1523	else:
1524	lenX = len(x)
1525	if Xminmax[1]:
1526	if Xminmax != [x[0],x[-1]]:
1527	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1528	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1529	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1530	return
1531	else:
1532	for j,yi in enumerate(y):
1533	Ysum[j] += scale*yi
1534	Vsum[j] += abs(scale)*v[j]
1535	else:
1536	Xminmax = [x[0],x[-1]]
1537	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1538	for j,yi in enumerate(y):
1539	Xsum.append(x[j])
1540	Ysum.append(scale*yi)
1541	Vsum.append(abs(scale*v[j]))
1542	Wsum = 1./np.array(Vsum)
1543	outname = 'PWDR '+result[-1]
1544	Id = 0
1545	if outname in Names:
1546	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1547	try:
1548	if dlg2.ShowModal() == wx.ID_OK:
1549	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1550	self.PatternTree.Delete(Id)
1551	finally:
1552	dlg2.Destroy()
1553	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1554	if Id:
1555	Sample = G2pdG.SetDefaultSample()
1556	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1557	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1558	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1559	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1560	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1561	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1562	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1563	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1564	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1565	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1566	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1567	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1568	self.PatternTree.SelectItem(Id)
1569	self.PatternTree.Expand(Id)
1570
1571	finally:
1572	dlg.Destroy()
1573
1574	def OnImageSum(self,event):
1575	TextList = []
1576	DataList = []
1577	SumList = []
1578	Names = []
1579	Inst = []
1580	SumItemList = []
1581	Comments = ['Sum equals: \n']
1582	if self.PatternTree.GetCount():
1583	item, cookie = self.PatternTree.GetFirstChild(self.root)
1584	while item:
1585	name = self.PatternTree.GetItemText(item)
1586	Names.append(name)
1587	if 'IMG' in name:
1588	TextList.append([0.0,name])
1589	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1590	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1591	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1592	if len(TextList) < 2:
1593	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1594	return
1595	TextList.append('default_sum_name')
1596	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1597	try:
1598	if dlg.ShowModal() == wx.ID_OK:
1599	imSize = 0
1600	result = dlg.GetData()
1601	First = True
1602	Found = False
1603	for i,item in enumerate(result[:-1]):
1604	scale,name = item
1605	data = DataList[i]
1606	if scale:
1607	Found = True
1608	Comments.append("%10.3f %s" % (scale,' * '+name))
1609	Npix,imagefile = data
1610	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1611	if First:
1612	newImage = np.zeros_like(image)
1613	First = False
1614	if imSize:
1615	if imSize != Npix:
1616	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1617	'\nExpected:'+str(imSize)+ \
1618	'\nFound: '+str(Npix)+'\nfor '+name)
1619	return
1620	newImage = newImage+scale*image
1621	else:
1622	imSize = Npix
1623	newImage = newImage+scale*image
1624	del(image)
1625	if not Found:
1626	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1627	return
1628
1629	newImage = np.asfarray(newImage,dtype=np.float32)
1630	outname = 'IMG '+result[-1]
1631	Id = 0
1632	if outname in Names:
1633	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1634	try:
1635	if dlg2.ShowModal() == wx.ID_OK:
1636	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1637	finally:
1638	dlg2.Destroy()
1639	else:
1640	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1641	if Id:
1642	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1643	'G2img files (.G2img)\|.G2img',
1644	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1645	if dlg.ShowModal() == wx.ID_OK:
1646	newimagefile = dlg.GetPath()
1647	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1648	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1649	Imax = np.amax(newImage)
1650	Imin = np.amin(newImage)
1651	newImage = []
1652	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1653	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1654	del(newImage)
1655	if self.imageDefault:
1656	Data = copy.copy(self.imageDefault)
1657	Data['showLines'] = True
1658	Data['ring'] = []
1659	Data['rings'] = []
1660	Data['cutoff'] = 10
1661	Data['pixLimit'] = 20
1662	Data['ellipses'] = []
1663	Data['calibrant'] = ''
1664	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1665	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1666	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1667	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1668	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
1669	self.PatternTree.SelectItem(Id)
1670	self.PatternTree.Expand(Id)
1671	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1672	self.Image = self.PickId
1673	finally:
1674	dlg.Destroy()
1675
1676	def OnAddPhase(self,event):
1677	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1678	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1679	else:
1680	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1681	PhaseName = ''
1682	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1683	style=wx.OK)
1684	if dlg.ShowModal() == wx.ID_OK:
1685	PhaseName = dlg.GetValue()
1686	dlg.Destroy()
1687	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1688	E,SGData = G2spc.SpcGroup('P 1')
1689	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1690
1691	def OnDeletePhase(self,event):
1692	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1693	if self.dataFrame:
1694	self.dataFrame.Clear()
1695	TextList = []
1696	DelList = []
1697	DelItemList = []
1698	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1699	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1700	else:
1701	return
1702	if sub:
1703	item, cookie = self.PatternTree.GetFirstChild(sub)
1704	while item:
1705	TextList.append(self.PatternTree.GetItemText(item))
1706	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1707	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1708	try:
1709	if dlg.ShowModal() == wx.ID_OK:
1710	result = dlg.GetSelections()
1711	for i in result: DelList.append([i,TextList[i]])
1712	item, cookie = self.PatternTree.GetFirstChild(sub)
1713	i = 0
1714	while item:
1715	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1716	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1717	i += 1
1718	for item in DelItemList:
1719	name = self.PatternTree.GetItemText(item)
1720	self.PatternTree.Delete(item)
1721	self.G2plotNB.Delete(name)
1722	item, cookie = self.PatternTree.GetFirstChild(self.root)
1723	while item:
1724	name = self.PatternTree.GetItemText(item)
1725	if 'PWDR' in name:
1726	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1727	refList = self.PatternTree.GetItemPyData(Id)
1728	for i,item in DelList:
1729	del(refList[item])
1730	self.PatternTree.SetItemPyData(Id,refList)
1731	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1732	finally:
1733	dlg.Destroy()
1734
1735	def OnRenameData(self,event):
1736	name = self.PatternTree.GetItemText(self.PickId)
1737	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1738	dataType = name[:name.index(' ')+1] #includes the ' '
1739	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1740	defaultValue=name[name.index(' ')+1:])
1741	try:
1742	if dlg.ShowModal() == wx.ID_OK:
1743	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1744	finally:
1745	dlg.Destroy()
1746
1747	def GetFileList(self,fileType,skip=None): #potentially useful?
1748	fileList = []
1749	Source = ''
1750	id, cookie = self.PatternTree.GetFirstChild(self.root)
1751	while id:
1752	name = self.PatternTree.GetItemText(id)
1753	if fileType in name:
1754	if id == skip:
1755	Source = name
1756	else:
1757	fileList.append([False,name,id])
1758	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1759	if skip:
1760	return fileList,Source
1761	else:
1762	return fileList
1763
1764	def OnDataDelete(self, event):
1765	TextList = ['All Data']
1766	DelList = []
1767	DelItemList = []
1768	ifPWDR = False
1769	ifIMG = False
1770	ifHKLF = False
1771	ifPDF = False
1772	if self.PatternTree.GetCount():
1773	item, cookie = self.PatternTree.GetFirstChild(self.root)
1774	while item:
1775	name = self.PatternTree.GetItemText(item)
1776	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1777	if 'PWDR' in name: ifPWDR = True
1778	if 'IMG' in name: ifIMG = True
1779	if 'HKLF' in name: ifHKLF = True
1780	if 'PDF' in name: ifPDF = True
1781	TextList.append(name)
1782	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1783	if ifPWDR: TextList.insert(1,'All PWDR')
1784	if ifIMG: TextList.insert(1,'All IMG')
1785	if ifHKLF: TextList.insert(1,'All HKLF')
1786	if ifPDF: TextList.insert(1,'All PDF')
1787	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1788	try:
1789	if dlg.ShowModal() == wx.ID_OK:
1790	result = dlg.GetSelections()
1791	for i in result: DelList.append(TextList[i])
1792	if 'All Data' in DelList:
1793	DelList = [item for item in TextList if item[:3] != 'All']
1794	elif 'All PWDR' in DelList:
1795	DelList = [item for item in TextList if item[:4] == 'PWDR']
1796	elif 'All IMG' in DelList:
1797	DelList = [item for item in TextList if item[:3] == 'IMG']
1798	elif 'All HKLF' in DelList:
1799	DelList = [item for item in TextList if item[:4] == 'HKLF']
1800	elif 'All PDF' in DelList:
1801	DelList = [item for item in TextList if item[:3] == 'PDF']
1802	item, cookie = self.PatternTree.GetFirstChild(self.root)
1803	while item:
1804	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1805	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1806	for item in DelItemList:
1807	self.PatternTree.Delete(item)
1808	self.PickId = 0
1809	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
1810	finally:
1811	dlg.Destroy()
1812
1813	def OnFileOpen(self, event):
1814	result = ''
1815	Id = 0
1816	if self.PatternTree.GetChildrenCount(self.root,False):
1817	if self.dataFrame:
1818	self.dataFrame.Clear()
1819	dlg = wx.MessageDialog(
1820	self,
1821	'Do you want to overwrite the current project? '
1822	'Any unsaved changes will be lost. Press OK to continue.',
1823	'Overwrite?', wx.OK \| wx.CANCEL)
1824	try:
1825	result = dlg.ShowModal()
1826	if result == wx.ID_OK:
1827	self.PatternTree.DeleteChildren(self.root)
1828	self.GSASprojectfile = ''
1829	if self.HKL: self.HKL = []
1830	if self.G2plotNB.plotList:
1831	self.G2plotNB.clear()
1832	finally:
1833	dlg.Destroy()
1834	if result != wx.ID_CANCEL:
1835	if self.dataDisplay: self.dataDisplay.Destroy()
1836	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1837	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1838	try:
1839	if dlg.ShowModal() == wx.ID_OK:
1840	self.GSASprojectfile = dlg.GetPath()
1841	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1842	self.dirname = dlg.GetDirectory()
1843	G2IO.ProjFileOpen(self)
1844	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1845	self.PatternTree.Expand(self.root)
1846	self.HKL = []
1847	item, cookie = self.PatternTree.GetFirstChild(self.root)
1848	while item and not Id:
1849	name = self.PatternTree.GetItemText(item)
1850	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1851	Id = item
1852	elif name == 'Controls':
1853	data = self.PatternTree.GetItemPyData(item)
1854	if data:
1855	for item in self.Refine: item.Enable(True)
1856	for item in self.SeqRefine: item.Enable(True)
1857	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1858	if Id:
1859	self.PatternTree.SelectItem(Id)
1860	self.CheckNotebook()
1861	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1862	finally:
1863	dlg.Destroy()
1864
1865	def OnFileClose(self, event):
1866	if self.dataFrame:
1867	self.dataFrame.Clear()
1868	self.dataFrame.SetLabel('GSAS-II data display')
1869	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1870	try:
1871	result = dlg.ShowModal()
1872	if result == wx.ID_OK:
1873	self.OnFileSaveMenu(event)
1874	if result != wx.ID_CANCEL:
1875	self.GSASprojectfile = ''
1876	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1877	self.PatternTree.DeleteChildren(self.root)
1878	if self.HKL: self.HKL = []
1879	if self.G2plotNB.plotList:
1880	self.G2plotNB.clear()
1881	finally:
1882	dlg.Destroy()
1883
1884	def OnFileSave(self, event):
1885	if self.GSASprojectfile:
1886	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1887	G2IO.ProjFileSave(self)
1888	else:
1889	self.OnFileSaveas(event)
1890
1891	def OnFileSaveas(self, event):
1892	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1893	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1894	try:
1895	if dlg.ShowModal() == wx.ID_OK:
1896	self.GSASprojectfile = dlg.GetPath()
1897	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1898	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
1899	self.SetTitle("GSAS-II data tree: "+
1900	os.path.split(self.GSASprojectfile)[1])
1901	G2IO.ProjFileSave(self)
1902	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1903	finally:
1904	dlg.Destroy()
1905
1906	def ExitMain(self, event):
1907	if self.undofile:
1908	os.remove(self.undofile)
1909	sys.exit()
1910
1911	def OnFileExit(self, event):
1912	if self.dataFrame:
1913	self.dataFrame.Clear()
1914	self.dataFrame.Destroy()
1915	self.Close()
1916
1917	def OnExportPatterns(self,event):
1918	names = ['All']
1919	exports = []
1920	item, cookie = self.PatternTree.GetFirstChild(self.root)
1921	while item:
1922	name = self.PatternTree.GetItemText(item)
1923	if 'PWDR' in name:
1924	names.append(name)
1925	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1926	if names:
1927	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1928	if dlg.ShowModal() == wx.ID_OK:
1929	sel = dlg.GetSelections()
1930	if sel[0] == 0:
1931	exports = names[1:]
1932	else:
1933	for x in sel:
1934	exports.append(names[x])
1935	dlg.Destroy()
1936	if exports:
1937	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1938	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1939	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1940	try:
1941	if dlg.ShowModal() == wx.ID_OK:
1942	powderfile = dlg.GetPath()
1943	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1944	if 'fxye' in powderfile:
1945	G2IO.powderFxyeSave(self,exports,powderfile)
1946	else: #just xye
1947	G2IO.powderXyeSave(self,exports,powderfile)
1948	finally:
1949	dlg.Destroy()
1950
1951	def OnExportPeakList(self,event):
1952	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1953	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1954	try:
1955	if dlg.ShowModal() == wx.ID_OK:
1956	self.peaklistfile = dlg.GetPath()
1957	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1958	file = open(self.peaklistfile,'w')
1959	item, cookie = self.PatternTree.GetFirstChild(self.root)
1960	while item:
1961	name = self.PatternTree.GetItemText(item)
1962	if 'PWDR' in name:
1963	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1964	while item2:
1965	name2 = self.PatternTree.GetItemText(item2)
1966	if name2 == 'Peak List':
1967	peaks = self.PatternTree.GetItemPyData(item2)
1968	file.write("%s \n" % (name+' Peak List'))
1969	for peak in peaks:
1970	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1971	(peak[0],peak[2],peak[4],peak[6]))
1972	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1973	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1974	file.close()
1975	finally:
1976	dlg.Destroy()
1977
1978	def OnExportHKL(self,event):
1979	event.Skip()
1980
1981	def OnExportPDF(self,event):
1982	#need S(Q) and G(R) to be saved here - probably best from selection?
1983	names = ['All']
1984	exports = []
1985	item, cookie = self.PatternTree.GetFirstChild(self.root)
1986	while item:
1987	name = self.PatternTree.GetItemText(item)
1988	if 'PDF' in name:
1989	names.append(name)
1990	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1991	if names:
1992	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1993	if dlg.ShowModal() == wx.ID_OK:
1994	sel = dlg.GetSelections()
1995	if sel[0] == 0:
1996	exports = names[1:]
1997	else:
1998	for x in sel:
1999	exports.append(names[x])
2000	dlg.Destroy()
2001	if exports:
2002	G2IO.PDFSave(self,exports)
2003
2004	def OnExportPhase(self,event):
2005	event.Skip()
2006
2007	def OnExportCIF(self,event):
2008	event.Skip()
2009
2010	def OnMakePDFs(self,event):
2011	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2012	TextList = ['All PWDR']
2013	PDFlist = []
2014	Names = []
2015	if self.PatternTree.GetCount():
2016	id, cookie = self.PatternTree.GetFirstChild(self.root)
2017	while id:
2018	name = self.PatternTree.GetItemText(id)
2019	Names.append(name)
2020	if 'PWDR' in name:
2021	TextList.append(name)
2022	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2023	if len(TextList) == 1:
2024	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2025	return
2026	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2027	try:
2028	if dlg.ShowModal() == wx.ID_OK:
2029	result = dlg.GetSelections()
2030	for i in result: PDFlist.append(TextList[i])
2031	if 0 in result:
2032	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2033	for item in PDFlist:
2034	PWDRname = item[4:]
2035	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2036	Data = {
2037	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2038	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2039	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2040	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2041	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2042	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2043	'Lorch':True,}
2044	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2045	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2046	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2047	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2048	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2049	for item in self.ExportPDF: item.Enable(True)
2050	finally:
2051	dlg.Destroy()
2052
2053	def GetPWDRdatafromTree(self,PWDRname):
2054	''' Returns powder data from GSASII tree
2055	input:
2056	PWDRname = powder histogram name as obtained from GetHistogramNames
2057	return:
2058	PWDRdata = powder data dictionary with:
2059	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
2060	'''
2061	PWDRdata = {}
2062	try:
2063	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2064	except ValueError:
2065	PWDRdata['wtFactor'] = 1.0
2066	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2067	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2068	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2069	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2070	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2071	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2072	if 'ranId' not in PWDRdata['Sample Parameters']:
2073	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
2074	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
2075	return PWDRdata
2076
2077	def GetHKLFdatafromTree(self,HKLFname):
2078	''' Returns single crystal data from GSASII tree
2079	input:
2080	HKLFname = single crystal histogram name as obtained from GetHistogramNames
2081	return:
2082	HKLFdata = single crystal data list of reflections: for each reflection:
2083	HKLF =
2084	'''
2085	HKLFdata = {}
2086	try:
2087	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2088	except ValueError:
2089	HKLFdata['wtFactor'] = 1.0
2090	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2091	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2092	return HKLFdata
2093
2094	def GetPhaseData(self):
2095	phaseData = {}
2096	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2097	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2098	else:
2099	print 'no phases to be refined'
2100	return
2101	if sub:
2102	item, cookie = self.PatternTree.GetFirstChild(sub)
2103	while item:
2104	phaseName = self.PatternTree.GetItemText(item)
2105	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2106	if 'ranId' not in phaseData[phaseName]:
2107	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2108	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2109	return phaseData
2110
2111	def GetUsedHistogramsAndPhasesfromTree(self):
2112	''' Returns all histograms that are found in any phase
2113	and any phase that uses a histogram
2114	return:
2115	Histograms = dictionary of histograms as {name:data,...}
2116	Phases = dictionary of phases that use histograms
2117	'''
2118	phaseData = self.GetPhaseData()
2119	if not phaseData:
2120	return {},{}
2121	Histograms = {}
2122	Phases = {}
2123	pId = 0
2124	hId = 0
2125	for phase in phaseData:
2126	Phase = phaseData[phase]
2127	if Phase['Histograms']:
2128	if phase not in Phases:
2129	Phase['pId'] = pId
2130	pId += 1
2131	Phases[phase] = Phase
2132	for hist in Phase['Histograms']:
2133	if hist not in Histograms:
2134	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2135	if 'PWDR' in hist[:4]:
2136	Histograms[hist] = self.GetPWDRdatafromTree(item)
2137	elif 'HKLF' in hist[:4]:
2138	Histograms[hist] = self.GetHKLFdatafromTree(item)
2139	#future restraint, etc. histograms here
2140	Histograms[hist]['hId'] = hId
2141	hId += 1
2142	return Histograms,Phases
2143
2144	class ViewParmDialog(wx.Dialog):
2145	def __init__(self,parent,title,parmDict):
2146	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2147	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2148	panel = wx.Panel(self,size=(300,430))
2149	parmNames = parmDict.keys()
2150	parmNames.sort()
2151	parmText = ' p:h:Parameter refine? value\n'
2152	for name in parmNames:
2153	parmData = parmDict[name]
2154	try:
2155	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2156	except TypeError:
2157	pass
2158	parmTable = wx.TextCtrl(panel,-1,parmText,
2159	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2160	mainSizer = wx.BoxSizer(wx.VERTICAL)
2161	mainSizer.Add(parmTable)
2162	panel.SetSizer(mainSizer)
2163
2164	def OnViewLSParms(self,event):
2165	parmDict = {}
2166	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2167	print Histograms.keys()
2168	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,RestraintDict=None,Print=False)
2169	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
2170	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
2171	varyList = phaseVary+hapVary+histVary
2172	parmDict.update(phaseDict)
2173	parmDict.update(hapDict)
2174	parmDict.update(histDict)
2175	for parm in parmDict:
2176	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2177	'Omega','Chi','Phi','nDebye','nPeaks']:
2178	parmDict[parm] = [parmDict[parm],' ']
2179	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2180	parmDict[parm] = [parmDict[parm],' ']
2181	elif parm in varyList:
2182	parmDict[parm] = [parmDict[parm],'True']
2183	else:
2184	parmDict[parm] = [parmDict[parm],'False']
2185	parmDict[' Num refined'] = [len(varyList),'']
2186	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2187	try:
2188	if dlg.ShowModal() == wx.ID_OK:
2189	print 'do something with changes?? - No!'
2190	finally:
2191	dlg.Destroy()
2192
2193	def OnRefine(self,event):
2194	self.OnFileSave(event)
2195	# check that constraints are OK here
2196	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2197	if errmsg:
2198	print('Error in constraints:\n'+errmsg+
2199	'\nRefinement not possible')
2200	self.ErrorDialog('Constraint Error',
2201	'Error in constraints:\n'+errmsg+
2202	'\nRefinement not possible')
2203	return
2204	if warnmsg:
2205	print('Conflict between refinment flag settings and constraints:\n'+
2206	warnmsg+'\nRefinement not possible')
2207	self.ErrorDialog('Refinement Flag Error',
2208	'Conflict between refinment flag settings and constraints:\n'+
2209	warnmsg+
2210	'\nRefinement not possible')
2211	return
2212	#works - but it'd be better if it could restore plots
2213	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2214	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2215	screenSize = wx.ClientDisplayRect()
2216	Size = dlg.GetSize()
2217	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2218	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2219	dlg.SetSize(Size)
2220	Rw = 100.00
2221	try:
2222	Rw = G2str.Refine(self.GSASprojectfile,dlg)
2223	finally:
2224	dlg.Destroy()
2225	oldId = self.PatternTree.GetSelection()
2226	oldName = self.PatternTree.GetItemText(oldId)
2227	parentId = self.PatternTree.GetItemParent(oldId)
2228	parentName = ''
2229	if parentId:
2230	parentName = self.PatternTree.GetItemText(parentId)
2231	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2232	try:
2233	if dlg.ShowModal() == wx.ID_OK:
2234	Id = 0
2235	self.PatternTree.DeleteChildren(self.root)
2236	if self.HKL: self.HKL = []
2237	if self.G2plotNB.plotList:
2238	self.G2plotNB.clear()
2239	G2IO.ProjFileOpen(self)
2240	item, cookie = self.PatternTree.GetFirstChild(self.root)
2241	while item and not Id:
2242	name = self.PatternTree.GetItemText(item)
2243	if name[:4] in ['PWDR','HKLF']:
2244	Id = item
2245	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2246	if parentName:
2247	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2248	if parentId:
2249	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2250	else:
2251	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2252	self.PatternTree.SelectItem(itemId)
2253	elif Id:
2254	self.PatternTree.SelectItem(Id)
2255	finally:
2256	dlg.Destroy()
2257
2258	def OnSeqRefine(self,event):
2259	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2260	if not Id:
2261	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2262	self.PatternTree.SetItemPyData(Id,{})
2263	self.OnFileSave(event)
2264	# check that constraints are OK here
2265	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2266	if errmsg:
2267	print('Error in constraints:\n'+errmsg+
2268	'\nRefinement not possible')
2269	self.ErrorDialog('Constraint Error',
2270	'Error in constraints:\n'+errmsg+
2271	'\nRefinement not possible')
2272	return
2273	if warnmsg:
2274	print('Conflict between refinment flag settings and constraints:\n'+
2275	warnmsg+'\nRefinement not possible')
2276	self.ErrorDialog('Refinement Flag Error',
2277	'Conflict between refinment flag settings and constraints:\n'+
2278	warnmsg+'\nRefinement not possible')
2279	return
2280	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2281	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2282	screenSize = wx.ClientDisplayRect()
2283	Size = dlg.GetSize()
2284	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2285	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2286	dlg.SetSize(Size)
2287	try:
2288	G2str.SeqRefine(self.GSASprojectfile,dlg)
2289	finally:
2290	dlg.Destroy()
2291	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2292	try:
2293	if dlg.ShowModal() == wx.ID_OK:
2294	Id = 0
2295	self.PatternTree.DeleteChildren(self.root)
2296	if self.HKL: self.HKL = []
2297	if self.G2plotNB.plotList:
2298	self.G2plotNB.clear()
2299	G2IO.ProjFileOpen(self)
2300	item, cookie = self.PatternTree.GetFirstChild(self.root)
2301	while item and not Id:
2302	name = self.PatternTree.GetItemText(item)
2303	if name[:4] in ['PWDR','HKLF']:
2304	Id = item
2305	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2306	if Id:
2307	self.PatternTree.SelectItem(Id)
2308	finally:
2309	dlg.Destroy()
2310
2311	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2312	result = None
2313	if parent is None:
2314	dlg = wx.MessageDialog(self, message, title, wtype)
2315	else:
2316	dlg = wx.MessageDialog(parent, message, title, wtype)
2317	dlg.CenterOnParent() # not working on Mac
2318	try:
2319	result = dlg.ShowModal()
2320	finally:
2321	dlg.Destroy()
2322	return result
2323
2324	class GSASIImain(wx.App):
2325	def OnInit(self):
2326	self.main = GSASII(None)
2327	self.main.Show()
2328	self.SetTopWindow(self.main)
2329	return True
2330
2331	def main():
2332	application = GSASIImain(0)
2333	if wxInspector: wxeye.InspectionTool().Show()
2334
2335	#application.main.OnRefine(None)
2336	application.MainLoop()
2337
2338	if __name__ == '__main__':
2339	main()

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