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source: trunk/GSASII.py @ 814

Last change on this file since 814 was 814, checked in by vondreele, 11 years ago
implement hot keys for some main menu & menu items fix crash in general put a status item in as a reminder for peak fitting options continue restraint development
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 106.6 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2012-12-12 21:26:21 +0000 (Wed, 12 Dec 2012) $
6	# $Author: vondreele $
7	# $Revision: 814 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 814 2012-12-12 21:26:21Z 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: 814 $")
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 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	finally:
411	if fp: fp.close()
412	return rd_list
413
414	def _Add_ImportMenu_Phase(self,parent):
415	'''configure the Import Phase menus accord to the readers found in _init_Imports
416	'''
417	submenu = wx.Menu()
418	item = parent.AppendMenu(wx.ID_ANY, 'Phase',
419	submenu, help='Import phase data')
420	for reader in self.ImportPhaseReaderlist:
421	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
422	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
423	self.ImportMenuId[item.GetId()] = reader
424	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
425	item = submenu.Append(wx.ID_ANY,
426	help='Import phase data, use file to try to determine format',
427	kind=wx.ITEM_NORMAL,
428	text='guess format from file')
429	self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId())
430
431	def OnImportPhase(self,event):
432	# look up which format was requested
433	reqrdr = self.ImportMenuId.get(event.GetId())
434	rdlist = self.OnImportGeneric(reqrdr,
435	self.ImportPhaseReaderlist,
436	'phase')
437	if len(rdlist) == 0: return
438	# for now rdlist is only expected to have one element
439	# but this will allow multiple phases to be imported
440	self.CheckNotebook()
441	for rd in rdlist:
442	dlg = wx.TextEntryDialog( # allow editing of phase name
443	self, 'Enter the name for the new phase',
444	'Edit phase name', rd.Phase['General']['Name'],
445	style=wx.OK)
446	dlg.CenterOnParent()
447	if dlg.ShowModal() == wx.ID_OK:
448	rd.Phase['General']['Name'] = dlg.GetValue()
449	dlg.Destroy()
450	PhaseName = rd.Phase['General']['Name']
451	print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport)
452	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
453	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
454	else:
455	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
456	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
457	self.PatternTree.SetItemPyData(psub,rd.Phase)
458	self.PatternTree.Expand(self.root) # make sure phases are seen
459	self.PatternTree.Expand(sub)
460	self.PatternTree.Expand(psub)
461	return # success
462
463	def _Add_ImportMenu_Sfact(self,parent):
464	'''configure the Import Structure Factor menus accord to the readers found in _init_Imports
465	'''
466	submenu = wx.Menu()
467	item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor',
468	submenu, help='Import Structure Factor data')
469	for reader in self.ImportSfactReaderlist:
470	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
471	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
472	self.ImportMenuId[item.GetId()] = reader
473	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
474	item = submenu.Append(wx.ID_ANY,
475	help='Import Structure Factor, use file to try to determine format',
476	kind=wx.ITEM_NORMAL,
477	text='guess format from file')
478	self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId())
479
480	def OnImportSfact(self,event):
481	# look up which format was requested
482	reqrdr = self.ImportMenuId.get(event.GetId())
483	rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist,
484	'Structure Factor')
485	if len(rdlist) == 0: return
486	self.CheckNotebook()
487	for rd in rdlist:
488	HistName = rd.objname
489	if len(rdlist) <= 2:
490	dlg = wx.TextEntryDialog( # allow editing of Structure Factor name
491	self, 'Enter the name for the new Structure Factor',
492	'Edit Structure Factor name', HistName,
493	style=wx.OK)
494	dlg.CenterOnParent()
495	if dlg.ShowModal() == wx.ID_OK:
496	HistName = dlg.GetValue()
497	dlg.Destroy()
498	print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
499	Id = self.PatternTree.AppendItem(parent=self.root,
500	text='HKLF '+HistName)
501	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.RefList])
502	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
503	self.PatternTree.SetItemPyData(Sub,rd.Parameters)
504	self.PatternTree.SetItemPyData(
505	self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),
506	rd.Controls)
507	self.PatternTree.SetItemPyData(
508	self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use
509	self.PatternTree.SelectItem(Id)
510	self.PatternTree.Expand(Id)
511	self.Sngl = Id
512	return # success
513
514	def _Add_ImportMenu_powder(self,parent):
515	'''configure the Powder Data menus accord to the readers found in _init_Imports
516	'''
517	submenu = wx.Menu()
518	item = parent.AppendMenu(wx.ID_ANY, 'Powder Data',
519	submenu, help='Import Powder data')
520	for reader in self.ImportPowderReaderlist:
521	item = submenu.Append(wx.ID_ANY,help=reader.longFormatName,
522	kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file')
523	self.ImportMenuId[item.GetId()] = reader
524	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
525	item = submenu.Append(wx.ID_ANY,
526	help='Import powder data, use file to try to determine format',
527	kind=wx.ITEM_NORMAL,text='guess format from file')
528	self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId())
529
530	def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style
531	'''Read a GSAS-II (new) instrument parameter file'''
532	if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file
533	return None
534	if not os.path.exists(instfile): # no such file
535	return None
536	File = open(instfile,'r')
537	S = File.readline()
538	if not S.startswith('#GSAS-II'): # not a valid file
539	File.close()
540	return None
541	newItems = []
542	newVals = []
543	while S:
544	if S[0] == '#':
545	S = File.readline()
546	continue
547	[item,val] = S[:-1].split(':')
548	newItems.append(item)
549	try:
550	newVals.append(float(val))
551	except ValueError:
552	newVals.append(val)
553	S = File.readline()
554	File.close()
555	return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,])
556
557	def ReadPowderIparm(self,instfile,bank,databanks,rd):
558	'''Read a GSAS (old) instrument parameter file'''
559	if not os.path.exists(instfile): # no such file
560	return {}
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	finally:
569	fp.close()
570
571	try:
572	ibanks = int(Iparm.get('INS BANK ').strip())
573	except:
574	ibanks = 1
575	hType = Iparm['INS HTYPE '].strip()
576	if ibanks == 1: # there is only one bank here, return it
577	rd.instbank = 1
578	return Iparm
579	if 'PNT' in hType:
580	rd.instbank = bank
581	elif ibanks != databanks:
582	# number of banks in data and prm file not not agree, need a
583	# choice from a human here
584	choices = []
585	for i in range(1,1+ibanks):
586	choices.append('Bank '+str(i))
587	bank = rd.BlockSelector(
588	choices, self,
589	title='Select an instrument parameter bank for '+
590	os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+
591	'\nOr use Cancel to select from the default parameter sets',
592	header='Block Selector')
593	if bank is None: return {}
594	# pull out requested bank # bank from the data, and change the bank to 1
595	IparmS = {}
596	for key in Iparm:
597	if key[4:6] == " ":
598	IparmS[key] = Iparm[key]
599	elif int(key[4:6].strip()) == bank:
600	IparmS[key[:4]+' 1'+key[6:]] = Iparm[key]
601	rd.instbank = bank
602	return IparmS
603
604	def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile):
605	'''Open and read an instrument parameter file for a data file
606	Returns the list of parameters used in the data tree
607	'''
608	def SetPowderInstParms(Iparm, rd):
609	'''extracts values from instrument parameters in rd.instdict
610	or in array Iparm.
611	Create and return the contents of the instrument parameter tree entry.
612	'''
613	DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars
614	# override inst values with values read from data file
615	if rd.instdict.get('type'):
616	DataType = rd.instdict.get('type')
617	data = [DataType,]
618	if 'C' in DataType:
619	wave1 = None
620	wave2 = 0.0
621	if rd.instdict.get('wave'):
622	wl = rd.instdict.get('wave')
623	wave1 = wl[0]
624	if len(wl) > 1: wave2 = wl[1]
625	s = Iparm['INS 1 ICONS']
626	if not wave1:
627	wave1 = G2IO.sfloat(s[:10])
628	wave2 = G2IO.sfloat(s[10:20])
629	v = (wave1,wave2,
630	G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
631	if not v[1]:
632	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
633	v = (v[0],v[2],v[4])
634	codes = [0,0,0,0]
635	else:
636	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
637	codes = [0,0,0,0,0,0]
638	data.extend(v)
639	v1 = Iparm['INS 1PRCF1 '].split()
640	v = Iparm['INS 1PRCF11'].split()
641	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
642	azm = Iparm.get('INS 1DETAZM')
643	if azm is None: #not in this Iparm file
644	azm = 0.0
645	else:
646	azm = float(azm)
647	v = Iparm['INS 1PRCF12'].split()
648	if v1[0] == 3:
649	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
650	else:
651	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
652	codes.extend([0,0,0,0,0,0,0])
653	return [G2IO.makeInstDict(names,data,codes),{}]
654	elif 'T' in DataType:
655	names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1','sig-0','sig-1','X','Y','Azimuth']
656	codes = [0,0,0,0,0,0,0,0,0,0,0,0,0]
657	azm = 0.
658	if 'INS 1DETAZM' in Iparm:
659	azm = float(Iparm['INS 1DETAZM'])
660	s = Iparm['INS 1BNKPAR'].split()
661	data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank
662	s = Iparm['INS 1 ICONS'].split()
663	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero
664	s = Iparm['INS 1PRCF1 '].split()
665	pfType = int(s[0])
666	s = Iparm['INS 1PRCF11'].split()
667	if abs(pfType) == 1:
668	data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
669	s = Iparm['INS 1PRCF12'].split()
670	data.extend([0.0,G2IO.sfloat(s[1]),0.0,0.0,azm])
671	elif abs(pfType) in [3,4,5]:
672	data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
673	if abs(pfType) == 4:
674	data.extend([0.0,G2IO.sfloat(s[3]),0.0,0.0,azm])
675	else:
676	s = Iparm['INS 1PRCF12'].split()
677	data.extend([0.0,G2IO.sfloat(s[0]),0.0,0.0,azm])
678	Inst1 = G2IO.makeInstDict(names,data,codes)
679	Inst2 = {}
680	if pfType < 0:
681	Ipab = 'INS 1PAB'+str(-pfType)
682	Npab = int(Iparm[Ipab+' '].strip())
683	Inst2['Pdabc'] = []
684	for i in range(Npab):
685	k = Ipab+str(i+1).rjust(2)
686	s = Iparm[k].split()
687	Inst2['Pdabc'].append([float(t) for t in s])
688	Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
689	Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
690	if 'INS 1I ITYP' in Iparm:
691	s = Iparm['INS 1I ITYP'].split()
692	Ityp = int(s[0])
693	Tminmax = [float(s[1])1000.,float(s[2])1000.]
694	Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev','']
695	if Ityp in [1,2,4]:
696	Inst2['Itype'] = Itypes[Ityp-1]
697	Inst2['Tminmax'] = Tminmax
698	Icoeff = []
699	Iesd = []
700	Icovar = []
701	for i in range(3):
702	s = Iparm['INS 1ICOFF'+str(i+1)].split()
703	Icoeff += [float(S) for S in s]
704	s = Iparm['INS 1IECOF'+str(i+1)].split()
705	Iesd += [float(S) for S in s]
706	for i in range(8):
707	s = Iparm['INS 1IECOR'+str(i+1)].split()
708	Icovar += [float(S) for S in s]
709	Inst2['Icoeff'] = Icoeff
710	Inst2['Iesd'] = Iesd
711	Inst2['Icovar'] = Icovar
712	return [Inst1,Inst2]
713
714	# stuff we might need from the reader
715	filename = rd.powderentry[0]
716	bank = rd.powderentry[2]
717	numbanks = rd.numbanks
718	# is there an instrument parameter file defined for the current data set?
719	if rd.instparm or (lastdatafile == filename and lastIparmfile):
720	if rd.instparm:
721	instfile = os.path.join(os.path.split(filename)[0],
722	rd.instparm)
723	else:
724	# for multiple reads of one data file, reuse the inst parm file
725	instfile = lastIparmfile
726	if os.path.exists(instfile):
727	#print 'debug: try read',instfile
728	instParmList = self.ReadPowderInstprm(instfile)
729	if instParmList is not None:
730	rd.instfile = instfile
731	rd.instmsg = 'GSAS-II file '+instfile
732	return instParmList
733	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
734	if Iparm:
735	#print 'debug: success'
736	rd.instfile = instfile
737	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
738	return SetPowderInstParms(Iparm,rd)
739	else:
740	self.ErrorDialog('Open Error','Error opening instrument parameter file '
741	+str(instfile)+' requested by file '+ filename)
742	# is there an instrument parameter file matching the current file
743	# with extension .inst or .prm? If so read it
744	basename = os.path.splitext(filename)[0]
745	for ext in '.instprm','.prm','.inst','.ins':
746	instfile = basename + ext
747	instParmList = self.ReadPowderInstprm(instfile)
748	if instParmList is not None:
749	rd.instfile = instfile
750	rd.instmsg = 'GSAS-II file '+instfile
751	return instParmList
752	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
753	if Iparm:
754	#print 'debug: success'
755	rd.instfile = instfile
756	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
757	return SetPowderInstParms(Iparm,rd)
758	else:
759	#print 'debug: open/read failed',instfile
760	pass # fail silently
761
762	# did we read the data file from a zip? If so, look there for a
763	# instrument parameter file
764	if self.zipfile:
765	for ext in '.instprm','.prm','.inst','.ins':
766	instfile = G2IO.ExtractFileFromZip(
767	self.zipfile,
768	selection=os.path.split(basename + ext)[1],
769	parent=self)
770	if instfile is not None and instfile != self.zipfile:
771	print 'debug:',instfile,'created from ',self.zipfile
772	instParmList = self.ReadPowderInstprm(instfile)
773	if instParmList is not None:
774	rd.instfile = instfile
775	rd.instmsg = 'GSAS-II file '+instfile
776	return instParmList
777	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
778	if Iparm:
779	rd.instfile = instfile
780	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
781	return SetPowderInstParms(Iparm,rd)
782	else:
783	#print 'debug: open/read for',instfile,'from',self.zipfile,'failed'
784	pass # fail silently
785
786	while True: # loop until we get a file that works or we get a cancel
787	instfile = ''
788	dlg = wx.FileDialog(
789	self,
790	'Choose inst. param file for "'
791	+rd.idstring
792	+'" (or Cancel for default)',
793	'.', '',
794	'GSAS-II iparm file (.instprm)\|.instprm\|'
795	'GSAS iparm file (.prm)\|.prm\|'
796	'GSAS iparm file (.inst)\|.inst\|'
797	'GSAS iparm file (.ins)\|.ins\|'
798	'All files (.)\|.',
799	wx.OPEN\|wx.CHANGE_DIR)
800	if os.path.exists(lastIparmfile):
801	dlg.SetFilename(lastIparmfile)
802	if dlg.ShowModal() == wx.ID_OK:
803	instfile = dlg.GetPath()
804	dlg.Destroy()
805	if not instfile: break
806	instParmList = self.ReadPowderInstprm(instfile)
807	if instParmList is not None:
808	rd.instfile = instfile
809	rd.instmsg = 'GSAS-II file '+instfile
810	return instParmList
811	Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd)
812	if Iparm:
813	#print 'debug: success with',instfile
814	rd.instfile = instfile
815	rd.instmsg = instfile + ' bank ' + str(rd.instbank)
816	return SetPowderInstParms(Iparm,rd)
817	else:
818	self.ErrorDialog('Read Error',
819	'Error opening/reading file '+str(instfile))
820
821	# still no success: offer user choice of defaults
822	while True: # loop until we get a choice
823	choices = []
824	head = 'Select from default instrument parameters for '+rd.idstring
825
826	for l in rd.defaultIparm_lbl:
827	choices.append('Defaults for '+l)
828	res = rd.BlockSelector(
829	choices,
830	ParentFrame=self,
831	title=head,
832	header='Select default inst parms',)
833	if res is None: continue
834	rd.instfile = ''
835	rd.instmsg = 'default: '+rd.defaultIparm_lbl[res]
836	return SetPowderInstParms(rd.defaultIparms[res],rd)
837
838	def OnImportPowder(self,event):
839	'''reads powder data using a variety of formats
840	reads an instrument parameter file for each dataset
841	'''
842	reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested
843	rdlist = self.OnImportGeneric(reqrdr,self.ImportPowderReaderlist,
844	'Powder Data',multiple=True)
845	if len(rdlist) == 0: return
846	self.CheckNotebook()
847	Iparm = None
848	lastIparmfile = ''
849	lastdatafile = ''
850	for rd in rdlist:
851	# get instrument parameters for each dataset
852	Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile)
853	lastIparmfile = rd.instfile
854	lastdatafile = rd.powderentry[0]
855	print 'Read powder data '+str(rd.idstring)+ \
856	' from file '+str(self.lastimport) + \
857	' with parameters from '+str(rd.instmsg)
858	# data are read, now store them in the tree
859	Id = self.PatternTree.AppendItem(parent=self.root,
860	text='PWDR '+rd.idstring)
861	if 'T' in Iparm1['Type'][0]:
862	if not rd.clockWd and rd.GSAS:
863	rd.powderdata[0] *= 100. #put back the CW centideg correction
864	cw = np.diff(rd.powderdata[0])
865	rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
866	rd.powderdata[1] = rd.powderdata[1][:-1]/cw
867	rd.powderdata[2] = rd.powderdata[2][:-1]cw*2 #1/var=w at this point
868	if 'Itype' in Iparm2:
869	Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
870	Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1])
871	rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin]
872	YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0])
873	rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
874	var = 1./rd.powderdata[2][Ibeg:Ifin]
875	var += WYIrd.powderdata[1]*2
876	var /= YI**2
877	rd.powderdata[2] = 1./var
878	rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
879	rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
880	rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
881	Tmin = min(rd.powderdata[0])
882	Tmax = max(rd.powderdata[0])
883	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.powderdata])
884	self.PatternTree.SetItemPyData(
885	self.PatternTree.AppendItem(Id,text='Comments'),
886	rd.comments)
887	self.PatternTree.SetItemPyData(
888	self.PatternTree.AppendItem(Id,text='Limits'),
889	[(Tmin,Tmax),[Tmin,Tmax]])
890	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
891	self.PatternTree.SetItemPyData(
892	self.PatternTree.AppendItem(Id,text='Background'),
893	[['chebyschev',True,3,1.0,0.0,0.0],
894	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
895	self.PatternTree.SetItemPyData(
896	self.PatternTree.AppendItem(Id,text='Instrument Parameters'),
897	[Iparm1,Iparm2])
898	self.PatternTree.SetItemPyData(
899	self.PatternTree.AppendItem(Id,text='Sample Parameters'),
900	rd.Sample)
901	self.PatternTree.SetItemPyData(
902	self.PatternTree.AppendItem(Id,text='Peak List')
903	,[])
904	self.PatternTree.SetItemPyData(
905	self.PatternTree.AppendItem(Id,text='Index Peak List'),
906	[])
907	self.PatternTree.SetItemPyData(
908	self.PatternTree.AppendItem(Id,text='Unit Cells List'),
909	[])
910	self.PatternTree.SetItemPyData(
911	self.PatternTree.AppendItem(Id,text='Reflection Lists'),
912	{})
913	self.PatternTree.Expand(Id)
914	self.PatternTree.SelectItem(Id)
915	return # success
916
917	def _init_Exports(self,parent):
918	'''This is a place holder for when exports are handled in a manner similar to imports
919	'''
920	# submenu = wx.Menu()
921	# item = parent.AppendMenu(
922	# wx.ID_ANY, 'entire project',
923	# submenu, help='Export entire project')
924	# item = submenu.Append(
925	# wx.ID_ANY,
926	# help='this is a module for testing',
927	# kind=wx.ITEM_NORMAL,
928	# text='to test file')
929	# self.Bind(wx.EVT_MENU, self.OnExportTest, id=item.GetId())
930	# import G2export
931	# def OnExportTest(self,event):
932	# import G2export
933	# reload(G2export)
934	# G2export.ProjExport(self)
935
936	def _Add_ExportMenuItems(self,parent):
937	item = parent.Append(
938	help='Select PWDR item to enable',id=wx.ID_ANY,
939	kind=wx.ITEM_NORMAL,
940	text='Export Powder Patterns...')
941	self.ExportPattern.append(item)
942	item.Enable(False)
943	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId())
944
945	item = parent.Append(
946	help='',id=wx.ID_ANY,
947	kind=wx.ITEM_NORMAL,
948	text='Export All Peak Lists...')
949	self.ExportPeakList.append(item)
950	item.Enable(True)
951	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId())
952
953	item = parent.Append(
954	help='',id=wx.ID_ANY,
955	kind=wx.ITEM_NORMAL,
956	text='Export HKLs...')
957	self.ExportHKL.append(item)
958	item.Enable(False)
959	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
960
961	item = parent.Append(
962	help='Select PDF item to enable',
963	id=wx.ID_ANY,
964	kind=wx.ITEM_NORMAL,
965	text='Export PDF...')
966	self.ExportPDF.append(item)
967	item.Enable(False)
968	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId())
969
970	item = parent.Append(
971	help='',id=wx.ID_ANY,
972	kind=wx.ITEM_NORMAL,
973	text='Export Phase...')
974	self.ExportPhase.append(item)
975	item.Enable(False)
976	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=item.GetId())
977
978	item = parent.Append(
979	help='',id=wx.ID_ANY,
980	kind=wx.ITEM_NORMAL,
981	text='Export CIF...')
982	self.ExportCIF.append(item)
983	item.Enable(False)
984	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=item.GetId())
985
986	def FillMainMenu(self,menubar):
987	'''Define contents of the main GSAS-II menu for the (main) data tree window
988	in the mac, used also for the data item windows as well.
989	'''
990	File = wx.Menu(title='')
991	menubar.Append(menu=File, title='&File')
992	self._Add_FileMenuItems(File)
993	Data = wx.Menu(title='')
994	menubar.Append(menu=Data, title='Data')
995	self._Add_DataMenuItems(Data)
996	Calculate = wx.Menu(title='')
997	menubar.Append(menu=Calculate, title='Calculate')
998	self._Add_CalculateMenuItems(Calculate)
999	Import = wx.Menu(title='')
1000	menubar.Append(menu=Import, title='Import')
1001	self._Add_ImportMenu_Phase(Import)
1002	self._Add_ImportMenu_powder(Import)
1003	self._Add_ImportMenu_Sfact(Import)
1004	Export = wx.Menu(title='')
1005	menubar.Append(menu=Export, title='Export')
1006	self._Add_ExportMenuItems(Export)
1007	#self._init_Exports(Export)
1008	HelpMenu=G2gd.MyHelp(self,helpType='Data tree',
1009	morehelpitems=[('&Tutorials','Tutorials')])
1010	menubar.Append(menu=HelpMenu,title='&Help')
1011
1012	def _init_ctrls(self, parent):
1013	wx.Frame.__init__(self, name='GSASII', parent=parent,
1014	size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
1015	clientSize = wx.ClientDisplayRect()
1016	Size = self.GetSize()
1017	xPos = clientSize[2]-Size[0]
1018	self.SetPosition(wx.Point(xPos,clientSize[1]))
1019	self._init_Imports()
1020	#initialize Menu item objects (these contain lists of menu items that are enabled or disabled)
1021	self.MakePDF = []
1022	self.Refine = []
1023	self.SeqRefine = []
1024	self.ExportPattern = []
1025	self.ExportPeakList = []
1026	self.ExportHKL = []
1027	self.ExportPDF = []
1028	self.ExportPhase = []
1029	self.ExportCIF = []
1030	#
1031	self.GSASIIMenu = wx.MenuBar()
1032	self.FillMainMenu(self.GSASIIMenu)
1033	self.SetMenuBar(self.GSASIIMenu)
1034	self.Bind(wx.EVT_SIZE, self.OnSize)
1035	self.CreateStatusBar()
1036	self.mainPanel = wx.Panel(self,-1)
1037
1038	wxID_PATTERNTREE = wx.NewId()
1039	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
1040	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
1041	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
1042	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
1043	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
1044	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
1045	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
1046	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
1047	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
1048	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
1049	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
1050	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
1051	self.root = self.PatternTree.AddRoot('Loaded Data: ')
1052
1053	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
1054	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
1055	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
1056	plotFrame.Show()
1057
1058	self.dataDisplay = None
1059
1060	def __init__(self, parent):
1061	self._init_ctrls(parent)
1062	self.Bind(wx.EVT_CLOSE, self.ExitMain)
1063	# various defaults
1064	self.oldFocus = None
1065	self.GSASprojectfile = ''
1066	self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless
1067	self.undofile = ''
1068	self.TreeItemDelete = False
1069	self.Offset = [0.0,0.0]
1070	self.delOffset = .02
1071	self.refOffset = -100.0
1072	self.refDelt = .01
1073	self.Weight = False
1074	self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is
1075	self.IfPlot = False
1076	self.PatternId = 0
1077	self.PickId = 0
1078	self.PeakTable = []
1079	self.LimitsTable = []
1080	self.HKL = []
1081	self.Lines = []
1082	self.itemPicked = None
1083	self.dataFrame = None
1084	self.Interpolate = 'nearest'
1085	self.ContourColor = 'Paired'
1086	self.VcovColor = 'RdYlGn'
1087	self.Projection = 'equal area'
1088	self.logPlot = False
1089	self.qPlot = False
1090	self.Contour = False
1091	self.Legend = False
1092	self.SinglePlot = False
1093	self.SubBack = False
1094	self.plotView = 0
1095	self.Image = 0
1096	self.oldImagefile = ''
1097	self.ImageZ = []
1098	self.Integrate = 0
1099	self.imageDefault = {}
1100	self.Sngl = 0
1101	self.ifGetRing = False
1102	self.setPoly = False
1103	arg = sys.argv
1104	if len(arg) > 1:
1105	self.GSASprojectfile = arg[1]
1106	self.dirname = os.path.dirname(arg[1])
1107	if self.dirname: os.chdir(self.dirname)
1108	G2IO.ProjFileOpen(self)
1109	self.PatternTree.Expand(self.root)
1110	for item in self.Refine: item.Enable(True)
1111	for item in self.SeqRefine: item.Enable(True)
1112
1113	def OnSize(self,event):
1114	w,h = self.GetClientSizeTuple()
1115	self.mainPanel.SetSize(wx.Size(w,h))
1116	self.PatternTree.SetSize(wx.Size(w,h))
1117
1118	def OnPatternTreeSelChanged(self, event):
1119	if self.TreeItemDelete:
1120	self.TreeItemDelete = False
1121	else:
1122	pltNum = self.G2plotNB.nb.GetSelection()
1123	if pltNum >= 0: #to avoid the startup with no plot!
1124	pltPage = self.G2plotNB.nb.GetPage(pltNum)
1125	pltPlot = pltPage.figure
1126	item = event.GetItem()
1127	G2gd.MovePatternTreeToGrid(self,item)
1128	if self.oldFocus:
1129	self.oldFocus.SetFocus()
1130
1131	def OnPatternTreeItemCollapsed(self, event):
1132	event.Skip()
1133
1134	def OnPatternTreeItemExpanded(self, event):
1135	event.Skip()
1136
1137	def OnPatternTreeItemDelete(self, event):
1138	self.TreeItemDelete = True
1139
1140	def OnPatternTreeItemActivated(self, event):
1141	event.Skip()
1142
1143	def OnPatternTreeKeyDown(self,event):
1144	key = event.GetKeyCode()
1145	item = self.PickId
1146	if type(item) is int: return # is this the toplevel in tree?
1147	if key == wx.WXK_UP:
1148	self.oldFocus = wx.Window.FindFocus()
1149	self.PatternTree.GetPrevSibling(item)
1150	elif key == wx.WXK_DOWN:
1151	self.oldFocus = wx.Window.FindFocus()
1152	self.PatternTree.GetNextSibling(item)
1153
1154	def OnReadPowderPeaks(self,event):
1155	Cuka = 1.54052
1156	self.CheckNotebook()
1157	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
1158	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1159	try:
1160	if dlg.ShowModal() == wx.ID_OK:
1161	self.HKL = []
1162	self.powderfile = dlg.GetPath()
1163	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
1164	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile))
1165	data = ['PKS',Cuka,0.0]
1166	names = ['Type','Lam','Zero']
1167	codes = [0,0,0]
1168	inst = [G2IO.makeInstDict(names,data,codes),{}]
1169	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst)
1170	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
1171	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
1172	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1173	self.PatternTree.Expand(Id)
1174	self.PatternTree.SelectItem(Id)
1175	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1176	finally:
1177	dlg.Destroy()
1178
1179	def OnImageRead(self,event):
1180	self.CheckNotebook()
1181	dlg = wx.FileDialog(
1182	self, 'Choose image files', '.', '',
1183	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\|'
1184	'.tif;.tiff;.mar;.avg;.sum;.img;.G2img;*.zip\|'
1185	'Any detector tif (.tif;.tiff)\|.tif;.tiff\|'
1186	'MAR file (.mar)\|.mar\|'
1187	'GE Image (.avg;.sum)\|.avg;.sum\|'
1188	'ADSC Image (.img)\|.img\|'
1189	'GSAS-II Image (.G2img)\|.G2img\|'
1190	'Zip archive (.zip)\|.zip\|'
1191	'All files (.)\|.',
1192	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
1193	try:
1194	if dlg.ShowModal() == wx.ID_OK:
1195	imagefiles = dlg.GetPaths()
1196	imagefiles.sort()
1197	for imagefile in imagefiles:
1198	# if a zip file, open and extract
1199	if os.path.splitext(imagefile)[1].lower() == '.zip':
1200	extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self)
1201	if extractedfile is not None and extractedfile != imagefile:
1202	imagefile = extractedfile
1203	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
1204	if Comments:
1205	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile))
1206	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1207	Imax = np.amax(Image)
1208	Imin = max(0.0,np.amin(Image)) #force positive
1209	if self.imageDefault:
1210	Data = copy.copy(self.imageDefault)
1211	Data['showLines'] = True
1212	Data['ring'] = []
1213	Data['rings'] = []
1214	Data['cutoff'] = 10
1215	Data['pixLimit'] = 20
1216	Data['edgemin'] = 100000000
1217	Data['calibdmin'] = 0.5
1218	Data['calibskip'] = 0
1219	Data['ellipses'] = []
1220	Data['calibrant'] = ''
1221	else:
1222	Data['type'] = 'PWDR'
1223	Data['color'] = 'Paired'
1224	Data['tilt'] = 0.0
1225	Data['rotation'] = 0.0
1226	Data['showLines'] = False
1227	Data['ring'] = []
1228	Data['rings'] = []
1229	Data['cutoff'] = 10
1230	Data['pixLimit'] = 20
1231	Data['calibdmin'] = 0.5
1232	Data['calibskip'] = 0
1233	Data['edgemin'] = 100000000
1234	Data['ellipses'] = []
1235	Data['calibrant'] = ''
1236	Data['IOtth'] = [2.0,5.0]
1237	Data['LRazimuth'] = [135,225]
1238	Data['azmthOff'] = 0.0
1239	Data['outChannels'] = 2500
1240	Data['outAzimuths'] = 1
1241	Data['centerAzm'] = False
1242	Data['fullIntegrate'] = False
1243	Data['setRings'] = False
1244	Data['background image'] = ['',1.0]
1245	Data['setDefault'] = False
1246	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1247	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1248	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1249	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1250	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),
1251	{'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))})
1252	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
1253	self.PickId = Id
1254	self.Image = Id
1255	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1256	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
1257	finally:
1258	path = dlg.GetDirectory() # to get Mac/Linux to change directory!
1259	os.chdir(path)
1260	dlg.Destroy()
1261
1262	def CheckNotebook(self):
1263	'''Make sure the data tree has the minimally expected controls
1264	(BHT) correct?
1265	'''
1266	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
1267	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
1268	self.PatternTree.SetItemPyData(sub,[''])
1269	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
1270	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
1271	self.PatternTree.SetItemPyData(sub,{})
1272	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
1273	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
1274	self.PatternTree.SetItemPyData(sub,{})
1275	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
1276	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
1277	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
1278	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
1279	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
1280	self.PatternTree.SetItemPyData(sub,{})
1281
1282
1283	class CopyDialog(wx.Dialog):
1284	def __init__(self,parent,title,text,data):
1285	wx.Dialog.__init__(self,parent,-1,title,
1286	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1287	self.data = data
1288	panel = wx.Panel(self)
1289	mainSizer = wx.BoxSizer(wx.VERTICAL)
1290	topLabl = wx.StaticText(panel,-1,text)
1291	mainSizer.Add((10,10),1)
1292	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1293	mainSizer.Add((10,10),1)
1294	ncols = len(data)/40+1
1295	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
1296	for id,item in enumerate(self.data):
1297	ckbox = wx.CheckBox(panel,id,item[1])
1298	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
1299	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
1300	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1301	OkBtn = wx.Button(panel,-1,"Ok")
1302	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1303	cancelBtn = wx.Button(panel,-1,"Cancel")
1304	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1305	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1306	btnSizer.Add((20,20),1)
1307	btnSizer.Add(OkBtn)
1308	btnSizer.Add((20,20),1)
1309	btnSizer.Add(cancelBtn)
1310	btnSizer.Add((20,20),1)
1311
1312	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1313	panel.SetSizer(mainSizer)
1314	panel.Fit()
1315	self.Fit()
1316
1317	def OnCopyChange(self,event):
1318	id = event.GetId()
1319	self.data[id][0] = self.FindWindowById(id).GetValue()
1320
1321	def OnOk(self,event):
1322	parent = self.GetParent()
1323	parent.Raise()
1324	self.EndModal(wx.ID_OK)
1325
1326	def OnCancel(self,event):
1327	parent = self.GetParent()
1328	parent.Raise()
1329	self.EndModal(wx.ID_CANCEL)
1330
1331	def GetData(self):
1332	return self.data
1333
1334	class SumDialog(wx.Dialog):
1335	def __init__(self,parent,title,text,dataType,data):
1336	wx.Dialog.__init__(self,parent,-1,title,
1337	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1338	self.data = data
1339	panel = wx.Panel(self)
1340	mainSizer = wx.BoxSizer(wx.VERTICAL)
1341	topLabl = wx.StaticText(panel,-1,text)
1342	mainSizer.Add((10,10),1)
1343	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1344	mainSizer.Add((10,10),1)
1345	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1346	for id,item in enumerate(self.data[:-1]):
1347	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
1348	name.SetEditable(False)
1349	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1350	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1351	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1352	dataGridSizer.Add(scale,0,wx.LEFT,10)
1353	dataGridSizer.Add(name,0,wx.RIGHT,10)
1354	if dataType:
1355	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
1356	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
1357	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
1358	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
1359	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
1360	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
1361	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1362	OkBtn = wx.Button(panel,-1,"Ok")
1363	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1364	cancelBtn = wx.Button(panel,-1,"Cancel")
1365	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1366	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1367	btnSizer.Add((20,20),1)
1368	btnSizer.Add(OkBtn)
1369	btnSizer.Add((20,20),1)
1370	btnSizer.Add(cancelBtn)
1371	btnSizer.Add((20,20),1)
1372
1373	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1374	panel.SetSizer(mainSizer)
1375	panel.Fit()
1376	self.Fit()
1377
1378	def OnScaleChange(self,event):
1379	id = event.GetId()
1380	value = self.FindWindowById(id).GetValue()
1381	try:
1382	self.data[id][0] = float(value)
1383	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1384	except ValueError:
1385	if value and '-' not in value[0]:
1386	print 'bad input - numbers only'
1387	self.FindWindowById(id).SetValue('0.000')
1388
1389	def OnNameChange(self,event):
1390	self.data[-1] = self.name.GetValue()
1391
1392	def OnOk(self,event):
1393	parent = self.GetParent()
1394	parent.Raise()
1395	self.EndModal(wx.ID_OK)
1396
1397	def OnCancel(self,event):
1398	parent = self.GetParent()
1399	parent.Raise()
1400	self.EndModal(wx.ID_CANCEL)
1401
1402	def GetData(self):
1403	return self.data
1404
1405	class ConstraintDialog(wx.Dialog):
1406	'''Window to edit Constraint values
1407	'''
1408	def __init__(self,parent,title,text,data,separator='*'):
1409	wx.Dialog.__init__(self,parent,-1,title,
1410	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1411	self.data = data
1412	panel = wx.Panel(self)
1413	mainSizer = wx.BoxSizer(wx.VERTICAL)
1414	topLabl = wx.StaticText(panel,-1,text)
1415	mainSizer.Add((10,10),1)
1416	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
1417	mainSizer.Add((10,10),1)
1418	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
1419	for id,item in enumerate(self.data[:-1]):
1420	lbl = item[1]
1421	if lbl[-1] != '=': lbl += ' ' + separator + ' '
1422	name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20),
1423	style=wx.ALIGN_RIGHT)
1424	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
1425	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
1426	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
1427	dataGridSizer.Add(name,0,wx.LEFT,10)
1428	dataGridSizer.Add(scale,0,wx.RIGHT,10)
1429	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
1430	OkBtn = wx.Button(panel,-1,"Ok")
1431	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
1432	cancelBtn = wx.Button(panel,-1,"Cancel")
1433	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
1434	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
1435	btnSizer.Add((20,20),1)
1436	btnSizer.Add(OkBtn)
1437	btnSizer.Add((20,20),1)
1438	btnSizer.Add(cancelBtn)
1439	btnSizer.Add((20,20),1)
1440
1441	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
1442	panel.SetSizer(mainSizer)
1443	panel.Fit()
1444	self.Fit()
1445	self.CenterOnParent()
1446
1447	def OnNameChange(self,event):
1448	self.data[-1] = self.name.GetValue()
1449
1450	def OnScaleChange(self,event):
1451	id = event.GetId()
1452	value = self.FindWindowById(id).GetValue()
1453	try:
1454	self.data[id][0] = float(value)
1455	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
1456	except ValueError:
1457	if value and '-' not in value[0]:
1458	print 'bad input - numbers only'
1459	self.FindWindowById(id).SetValue('0.000')
1460
1461	def OnOk(self,event):
1462	parent = self.GetParent()
1463	parent.Raise()
1464	self.EndModal(wx.ID_OK)
1465
1466	def OnCancel(self,event):
1467	parent = self.GetParent()
1468	parent.Raise()
1469	self.EndModal(wx.ID_CANCEL)
1470
1471	def GetData(self):
1472	return self.data
1473
1474	def OnPwdrSum(self,event):
1475	TextList = []
1476	DataList = []
1477	SumList = []
1478	Names = []
1479	Inst = None
1480	SumItemList = []
1481	Comments = ['Sum equals: \n']
1482	if self.PatternTree.GetCount():
1483	item, cookie = self.PatternTree.GetFirstChild(self.root)
1484	while item:
1485	name = self.PatternTree.GetItemText(item)
1486	Names.append(name)
1487	if 'PWDR' in name:
1488	TextList.append([0.0,name])
1489	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
1490	if not Inst:
1491	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
1492	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1493	if len(TextList) < 2:
1494	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
1495	return
1496	TextList.append('default_sum_name')
1497	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
1498	try:
1499	if dlg.ShowModal() == wx.ID_OK:
1500	lenX = 0
1501	Xminmax = [0,0]
1502	Xsum = []
1503	Ysum = []
1504	Vsum = []
1505	result = dlg.GetData()
1506	for i,item in enumerate(result[:-1]):
1507	scale,name = item
1508	data = DataList[i]
1509	if scale:
1510	Comments.append("%10.3f %s" % (scale,' * '+name))
1511	x,y,w,yc,yb,yd = data #numpy arrays!
1512	v = 1./w
1513	if lenX:
1514	if lenX != len(x):
1515	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
1516	'\nExpected:'+str(lenX)+ \
1517	'\nFound: '+str(len(x))+'\nfor '+name)
1518	return
1519	else:
1520	lenX = len(x)
1521	if Xminmax[1]:
1522	if Xminmax != [x[0],x[-1]]:
1523	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
1524	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
1525	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
1526	return
1527	else:
1528	for j,yi in enumerate(y):
1529	Ysum[j] += scale*yi
1530	Vsum[j] += abs(scale)*v[j]
1531	else:
1532	Xminmax = [x[0],x[-1]]
1533	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
1534	for j,yi in enumerate(y):
1535	Xsum.append(x[j])
1536	Ysum.append(scale*yi)
1537	Vsum.append(abs(scale*v[j]))
1538	Wsum = 1./np.array(Vsum)
1539	outname = 'PWDR '+result[-1]
1540	Id = 0
1541	if outname in Names:
1542	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1543	try:
1544	if dlg2.ShowModal() == wx.ID_OK:
1545	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1546	self.PatternTree.Delete(Id)
1547	finally:
1548	dlg2.Destroy()
1549	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1550	if Id:
1551	Sample = G2pdG.SetDefaultSample()
1552	self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},[np.array(Xsum),np.array(Ysum),np.array(Wsum),
1553	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
1554	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1555	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
1556	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
1557	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
1558	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
1559	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
1560	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
1561	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
1562	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
1563	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
1564	self.PatternTree.SelectItem(Id)
1565	self.PatternTree.Expand(Id)
1566
1567	finally:
1568	dlg.Destroy()
1569
1570	def OnImageSum(self,event):
1571	TextList = []
1572	DataList = []
1573	SumList = []
1574	Names = []
1575	Inst = []
1576	SumItemList = []
1577	Comments = ['Sum equals: \n']
1578	if self.PatternTree.GetCount():
1579	item, cookie = self.PatternTree.GetFirstChild(self.root)
1580	while item:
1581	name = self.PatternTree.GetItemText(item)
1582	Names.append(name)
1583	if 'IMG' in name:
1584	TextList.append([0.0,name])
1585	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
1586	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
1587	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1588	if len(TextList) < 2:
1589	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
1590	return
1591	TextList.append('default_sum_name')
1592	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
1593	try:
1594	if dlg.ShowModal() == wx.ID_OK:
1595	imSize = 0
1596	result = dlg.GetData()
1597	First = True
1598	Found = False
1599	for i,item in enumerate(result[:-1]):
1600	scale,name = item
1601	data = DataList[i]
1602	if scale:
1603	Found = True
1604	Comments.append("%10.3f %s" % (scale,' * '+name))
1605	Npix,imagefile = data
1606	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
1607	if First:
1608	newImage = np.zeros_like(image)
1609	First = False
1610	if imSize:
1611	if imSize != Npix:
1612	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
1613	'\nExpected:'+str(imSize)+ \
1614	'\nFound: '+str(Npix)+'\nfor '+name)
1615	return
1616	newImage = newImage+scale*image
1617	else:
1618	imSize = Npix
1619	newImage = newImage+scale*image
1620	del(image)
1621	if not Found:
1622	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1623	return
1624
1625	newImage = np.asfarray(newImage,dtype=np.float32)
1626	outname = 'IMG '+result[-1]
1627	Id = 0
1628	if outname in Names:
1629	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1630	try:
1631	if dlg2.ShowModal() == wx.ID_OK:
1632	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1633	finally:
1634	dlg2.Destroy()
1635	else:
1636	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1637	if Id:
1638	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1639	'G2img files (.G2img)\|.G2img',
1640	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1641	if dlg.ShowModal() == wx.ID_OK:
1642	newimagefile = dlg.GetPath()
1643	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1644	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1645	Imax = np.amax(newImage)
1646	Imin = np.amin(newImage)
1647	newImage = []
1648	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1649	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1650	del(newImage)
1651	if self.imageDefault:
1652	Data = copy.copy(self.imageDefault)
1653	Data['showLines'] = True
1654	Data['ring'] = []
1655	Data['rings'] = []
1656	Data['cutoff'] = 10
1657	Data['pixLimit'] = 20
1658	Data['ellipses'] = []
1659	Data['calibrant'] = ''
1660	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1661	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1662	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1663	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1664	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{})
1665	self.PatternTree.SelectItem(Id)
1666	self.PatternTree.Expand(Id)
1667	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1668	self.Image = self.PickId
1669	finally:
1670	dlg.Destroy()
1671
1672	def OnAddPhase(self,event):
1673	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1674	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1675	else:
1676	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1677	PhaseName = ''
1678	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1679	style=wx.OK)
1680	if dlg.ShowModal() == wx.ID_OK:
1681	PhaseName = dlg.GetValue()
1682	dlg.Destroy()
1683	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1684	E,SGData = G2spc.SpcGroup('P 1')
1685	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1686
1687	def OnDeletePhase(self,event):
1688	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1689	if self.dataFrame:
1690	self.dataFrame.Clear()
1691	TextList = []
1692	DelList = []
1693	DelItemList = []
1694	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1695	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1696	else:
1697	return
1698	if sub:
1699	item, cookie = self.PatternTree.GetFirstChild(sub)
1700	while item:
1701	TextList.append(self.PatternTree.GetItemText(item))
1702	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1703	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1704	try:
1705	if dlg.ShowModal() == wx.ID_OK:
1706	result = dlg.GetSelections()
1707	for i in result: DelList.append([i,TextList[i]])
1708	item, cookie = self.PatternTree.GetFirstChild(sub)
1709	i = 0
1710	while item:
1711	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1712	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1713	i += 1
1714	for item in DelItemList:
1715	name = self.PatternTree.GetItemText(item)
1716	self.PatternTree.Delete(item)
1717	self.G2plotNB.Delete(name)
1718	item, cookie = self.PatternTree.GetFirstChild(self.root)
1719	while item:
1720	name = self.PatternTree.GetItemText(item)
1721	if 'PWDR' in name:
1722	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1723	refList = self.PatternTree.GetItemPyData(Id)
1724	for i,item in DelList:
1725	del(refList[item])
1726	self.PatternTree.SetItemPyData(Id,refList)
1727	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1728	finally:
1729	dlg.Destroy()
1730
1731	def OnRenameData(self,event):
1732	name = self.PatternTree.GetItemText(self.PickId)
1733	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1734	dataType = name[:name.index(' ')+1] #includes the ' '
1735	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1736	defaultValue=name[name.index(' ')+1:])
1737	try:
1738	if dlg.ShowModal() == wx.ID_OK:
1739	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1740	finally:
1741	dlg.Destroy()
1742
1743	def GetFileList(self,fileType,skip=None): #potentially useful?
1744	fileList = []
1745	Source = ''
1746	id, cookie = self.PatternTree.GetFirstChild(self.root)
1747	while id:
1748	name = self.PatternTree.GetItemText(id)
1749	if fileType in name:
1750	if id == skip:
1751	Source = name
1752	else:
1753	fileList.append([False,name,id])
1754	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1755	if skip:
1756	return fileList,Source
1757	else:
1758	return fileList
1759
1760	def OnDataDelete(self, event):
1761	TextList = ['All Data']
1762	DelList = []
1763	DelItemList = []
1764	ifPWDR = False
1765	ifIMG = False
1766	ifHKLF = False
1767	ifPDF = False
1768	if self.PatternTree.GetCount():
1769	item, cookie = self.PatternTree.GetFirstChild(self.root)
1770	while item:
1771	name = self.PatternTree.GetItemText(item)
1772	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1773	if 'PWDR' in name: ifPWDR = True
1774	if 'IMG' in name: ifIMG = True
1775	if 'HKLF' in name: ifHKLF = True
1776	if 'PDF' in name: ifPDF = True
1777	TextList.append(name)
1778	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1779	if ifPWDR: TextList.insert(1,'All PWDR')
1780	if ifIMG: TextList.insert(1,'All IMG')
1781	if ifHKLF: TextList.insert(1,'All HKLF')
1782	if ifPDF: TextList.insert(1,'All PDF')
1783	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1784	try:
1785	if dlg.ShowModal() == wx.ID_OK:
1786	result = dlg.GetSelections()
1787	for i in result: DelList.append(TextList[i])
1788	if 'All Data' in DelList:
1789	DelList = [item for item in TextList if item[:3] != 'All']
1790	elif 'All PWDR' in DelList:
1791	DelList = [item for item in TextList if item[:4] == 'PWDR']
1792	elif 'All IMG' in DelList:
1793	DelList = [item for item in TextList if item[:3] == 'IMG']
1794	elif 'All HKLF' in DelList:
1795	DelList = [item for item in TextList if item[:4] == 'HKLF']
1796	elif 'All PDF' in DelList:
1797	DelList = [item for item in TextList if item[:3] == 'PDF']
1798	item, cookie = self.PatternTree.GetFirstChild(self.root)
1799	while item:
1800	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1801	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1802	for item in DelItemList:
1803	self.PatternTree.Delete(item)
1804	self.PickId = 0
1805	wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated
1806	finally:
1807	dlg.Destroy()
1808
1809	def OnFileOpen(self, event):
1810	result = ''
1811	Id = 0
1812	if self.PatternTree.GetChildrenCount(self.root,False):
1813	if self.dataFrame:
1814	self.dataFrame.Clear()
1815	dlg = wx.MessageDialog(
1816	self,
1817	'Do you want to overwrite the current project? '
1818	'Any unsaved changes will be lost. Press OK to continue.',
1819	'Overwrite?', wx.OK \| wx.CANCEL)
1820	try:
1821	result = dlg.ShowModal()
1822	if result == wx.ID_OK:
1823	self.PatternTree.DeleteChildren(self.root)
1824	self.GSASprojectfile = ''
1825	if self.HKL: self.HKL = []
1826	if self.G2plotNB.plotList:
1827	self.G2plotNB.clear()
1828	finally:
1829	dlg.Destroy()
1830	if result != wx.ID_CANCEL:
1831	if self.dataDisplay: self.dataDisplay.Destroy()
1832	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1833	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1834	try:
1835	if dlg.ShowModal() == wx.ID_OK:
1836	self.GSASprojectfile = dlg.GetPath()
1837	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1838	self.dirname = dlg.GetDirectory()
1839	G2IO.ProjFileOpen(self)
1840	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1841	self.PatternTree.Expand(self.root)
1842	self.HKL = []
1843	item, cookie = self.PatternTree.GetFirstChild(self.root)
1844	while item and not Id:
1845	name = self.PatternTree.GetItemText(item)
1846	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1847	Id = item
1848	elif name == 'Controls':
1849	data = self.PatternTree.GetItemPyData(item)
1850	if data:
1851	for item in self.Refine: item.Enable(True)
1852	for item in self.SeqRefine: item.Enable(True)
1853	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1854	if Id:
1855	self.PatternTree.SelectItem(Id)
1856	self.CheckNotebook()
1857	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1858	finally:
1859	dlg.Destroy()
1860
1861	def OnFileClose(self, event):
1862	if self.dataFrame:
1863	self.dataFrame.Clear()
1864	self.dataFrame.SetLabel('GSAS-II data display')
1865	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1866	try:
1867	result = dlg.ShowModal()
1868	if result == wx.ID_OK:
1869	self.OnFileSaveMenu(event)
1870	if result != wx.ID_CANCEL:
1871	self.GSASprojectfile = ''
1872	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1873	self.PatternTree.DeleteChildren(self.root)
1874	if self.HKL: self.HKL = []
1875	if self.G2plotNB.plotList:
1876	self.G2plotNB.clear()
1877	finally:
1878	dlg.Destroy()
1879
1880	def OnFileSave(self, event):
1881	if self.GSASprojectfile:
1882	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1883	G2IO.ProjFileSave(self)
1884	else:
1885	self.OnFileSaveas(event)
1886
1887	def OnFileSaveas(self, event):
1888	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1889	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1890	try:
1891	if dlg.ShowModal() == wx.ID_OK:
1892	self.GSASprojectfile = dlg.GetPath()
1893	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1894	self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile)
1895	self.SetTitle("GSAS-II data tree: "+
1896	os.path.split(self.GSASprojectfile)[1])
1897	G2IO.ProjFileSave(self)
1898	os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory!
1899	finally:
1900	dlg.Destroy()
1901
1902	def ExitMain(self, event):
1903	if self.undofile:
1904	os.remove(self.undofile)
1905	sys.exit()
1906
1907	def OnFileExit(self, event):
1908	if self.dataFrame:
1909	self.dataFrame.Clear()
1910	self.dataFrame.Destroy()
1911	self.Close()
1912
1913	def OnExportPatterns(self,event):
1914	names = ['All']
1915	exports = []
1916	item, cookie = self.PatternTree.GetFirstChild(self.root)
1917	while item:
1918	name = self.PatternTree.GetItemText(item)
1919	if 'PWDR' in name:
1920	names.append(name)
1921	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1922	if names:
1923	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1924	if dlg.ShowModal() == wx.ID_OK:
1925	sel = dlg.GetSelections()
1926	if sel[0] == 0:
1927	exports = names[1:]
1928	else:
1929	for x in sel:
1930	exports.append(names[x])
1931	dlg.Destroy()
1932	if exports:
1933	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1934	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1935	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1936	try:
1937	if dlg.ShowModal() == wx.ID_OK:
1938	powderfile = dlg.GetPath()
1939	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1940	if 'fxye' in powderfile:
1941	G2IO.powderFxyeSave(self,exports,powderfile)
1942	else: #just xye
1943	G2IO.powderXyeSave(self,exports,powderfile)
1944	finally:
1945	dlg.Destroy()
1946
1947	def OnExportPeakList(self,event):
1948	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1949	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1950	try:
1951	if dlg.ShowModal() == wx.ID_OK:
1952	self.peaklistfile = dlg.GetPath()
1953	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1954	file = open(self.peaklistfile,'w')
1955	item, cookie = self.PatternTree.GetFirstChild(self.root)
1956	while item:
1957	name = self.PatternTree.GetItemText(item)
1958	if 'PWDR' in name:
1959	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1960	while item2:
1961	name2 = self.PatternTree.GetItemText(item2)
1962	if name2 == 'Peak List':
1963	peaks = self.PatternTree.GetItemPyData(item2)
1964	file.write("%s \n" % (name+' Peak List'))
1965	for peak in peaks:
1966	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1967	(peak[0],peak[2],peak[4],peak[6]))
1968	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1969	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1970	file.close()
1971	finally:
1972	dlg.Destroy()
1973
1974	def OnExportHKL(self,event):
1975	event.Skip()
1976
1977	def OnExportPDF(self,event):
1978	#need S(Q) and G(R) to be saved here - probably best from selection?
1979	names = ['All']
1980	exports = []
1981	item, cookie = self.PatternTree.GetFirstChild(self.root)
1982	while item:
1983	name = self.PatternTree.GetItemText(item)
1984	if 'PDF' in name:
1985	names.append(name)
1986	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1987	if names:
1988	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1989	if dlg.ShowModal() == wx.ID_OK:
1990	sel = dlg.GetSelections()
1991	if sel[0] == 0:
1992	exports = names[1:]
1993	else:
1994	for x in sel:
1995	exports.append(names[x])
1996	dlg.Destroy()
1997	if exports:
1998	G2IO.PDFSave(self,exports)
1999
2000	def OnExportPhase(self,event):
2001	event.Skip()
2002
2003	def OnExportCIF(self,event):
2004	event.Skip()
2005
2006	def OnMakePDFs(self,event):
2007	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
2008	TextList = ['All PWDR']
2009	PDFlist = []
2010	Names = []
2011	if self.PatternTree.GetCount():
2012	id, cookie = self.PatternTree.GetFirstChild(self.root)
2013	while id:
2014	name = self.PatternTree.GetItemText(id)
2015	Names.append(name)
2016	if 'PWDR' in name:
2017	TextList.append(name)
2018	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2019	if len(TextList) == 1:
2020	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
2021	return
2022	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
2023	try:
2024	if dlg.ShowModal() == wx.ID_OK:
2025	result = dlg.GetSelections()
2026	for i in result: PDFlist.append(TextList[i])
2027	if 0 in result:
2028	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
2029	for item in PDFlist:
2030	PWDRname = item[4:]
2031	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
2032	Data = {
2033	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
2034	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
2035	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
2036	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
2037	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
2038	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
2039	'Lorch':True,}
2040	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
2041	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
2042	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
2043	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
2044	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
2045	for item in self.ExportPDF: item.Enable(True)
2046	finally:
2047	dlg.Destroy()
2048
2049	def GetPWDRdatafromTree(self,PWDRname):
2050	''' Returns powder data from GSASII tree
2051	input:
2052	PWDRname = powder histogram name as obtained from GetHistogramNames
2053	return:
2054	PWDRdata = powder data dictionary with:
2055	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
2056	'''
2057	PWDRdata = {}
2058	try:
2059	PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ?
2060	except ValueError:
2061	PWDRdata['wtFactor'] = 1.0
2062	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
2063	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
2064	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
2065	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
2066	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
2067	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
2068	if 'ranId' not in PWDRdata['Sample Parameters']:
2069	PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint)
2070	PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId']
2071	return PWDRdata
2072
2073	def GetHKLFdatafromTree(self,HKLFname):
2074	''' Returns single crystal data from GSASII tree
2075	input:
2076	HKLFname = single crystal histogram name as obtained from GetHistogramNames
2077	return:
2078	HKLFdata = single crystal data list of reflections: for each reflection:
2079	HKLF =
2080	'''
2081	HKLFdata = {}
2082	try:
2083	HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ?
2084	except ValueError:
2085	HKLFdata['wtFactor'] = 1.0
2086	HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1]
2087	HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters'))
2088	return HKLFdata
2089
2090	def GetPhaseData(self):
2091	phaseData = {}
2092	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
2093	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
2094	else:
2095	print 'no phases to be refined'
2096	return
2097	if sub:
2098	item, cookie = self.PatternTree.GetFirstChild(sub)
2099	while item:
2100	phaseName = self.PatternTree.GetItemText(item)
2101	phaseData[phaseName] = self.PatternTree.GetItemPyData(item)
2102	if 'ranId' not in phaseData[phaseName]:
2103	phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint)
2104	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
2105	return phaseData
2106
2107	def GetUsedHistogramsAndPhasesfromTree(self):
2108	''' Returns all histograms that are found in any phase
2109	and any phase that uses a histogram
2110	return:
2111	Histograms = dictionary of histograms as {name:data,...}
2112	Phases = dictionary of phases that use histograms
2113	'''
2114	phaseData = self.GetPhaseData()
2115	if not phaseData:
2116	return {},{}
2117	Histograms = {}
2118	Phases = {}
2119	pId = 0
2120	hId = 0
2121	for phase in phaseData:
2122	Phase = phaseData[phase]
2123	if Phase['Histograms']:
2124	if phase not in Phases:
2125	Phase['pId'] = pId
2126	pId += 1
2127	Phases[phase] = Phase
2128	for hist in Phase['Histograms']:
2129	if hist not in Histograms:
2130	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
2131	if 'PWDR' in hist[:4]:
2132	Histograms[hist] = self.GetPWDRdatafromTree(item)
2133	elif 'HKLF' in hist[:4]:
2134	Histograms[hist] = self.GetHKLFdatafromTree(item)
2135	#future restraint, etc. histograms here
2136	Histograms[hist]['hId'] = hId
2137	hId += 1
2138	return Histograms,Phases
2139
2140	class ViewParmDialog(wx.Dialog):
2141	def __init__(self,parent,title,parmDict):
2142	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
2143	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
2144	panel = wx.Panel(self,size=(300,430))
2145	parmNames = parmDict.keys()
2146	parmNames.sort()
2147	parmText = ' p:h:Parameter refine? value\n'
2148	for name in parmNames:
2149	parmData = parmDict[name]
2150	try:
2151	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
2152	except TypeError:
2153	pass
2154	parmTable = wx.TextCtrl(panel,-1,parmText,
2155	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
2156	mainSizer = wx.BoxSizer(wx.VERTICAL)
2157	mainSizer.Add(parmTable)
2158	panel.SetSizer(mainSizer)
2159
2160	def OnViewLSParms(self,event):
2161	parmDict = {}
2162	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
2163	print Histograms.keys()
2164	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,RestraintDict=None,Print=False)
2165	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
2166	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
2167	varyList = phaseVary+hapVary+histVary
2168	parmDict.update(phaseDict)
2169	parmDict.update(hapDict)
2170	parmDict.update(histDict)
2171	for parm in parmDict:
2172	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2',
2173	'Omega','Chi','Phi','nDebye','nPeaks']:
2174	parmDict[parm] = [parmDict[parm],' ']
2175	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
2176	parmDict[parm] = [parmDict[parm],' ']
2177	elif parm in varyList:
2178	parmDict[parm] = [parmDict[parm],'True']
2179	else:
2180	parmDict[parm] = [parmDict[parm],'False']
2181	parmDict[' Num refined'] = [len(varyList),'']
2182	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
2183	try:
2184	if dlg.ShowModal() == wx.ID_OK:
2185	print 'do something with changes?? - No!'
2186	finally:
2187	dlg.Destroy()
2188
2189	def OnRefine(self,event):
2190	self.OnFileSave(event)
2191	# check that constraints are OK here
2192	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2193	if errmsg:
2194	print('Error in constraints:\n'+errmsg+
2195	'\nRefinement not possible')
2196	self.ErrorDialog('Constraint Error',
2197	'Error in constraints:\n'+errmsg+
2198	'\nRefinement not possible')
2199	return
2200	if warnmsg:
2201	print('Conflict between refinment flag settings and constraints:\n'+
2202	warnmsg+'\nRefinement not possible')
2203	self.ErrorDialog('Refinement Flag Error',
2204	'Conflict between refinment flag settings and constraints:\n'+
2205	warnmsg+
2206	'\nRefinement not possible')
2207	return
2208	#works - but it'd be better if it could restore plots
2209	dlg = wx.ProgressDialog('Residual','All data Rw =',101.0,
2210	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2211	screenSize = wx.ClientDisplayRect()
2212	Size = dlg.GetSize()
2213	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2214	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2215	dlg.SetSize(Size)
2216	Rw = 100.00
2217	try:
2218	Rw = G2str.Refine(self.GSASprojectfile,dlg)
2219	finally:
2220	dlg.Destroy()
2221	oldId = self.PatternTree.GetSelection()
2222	oldName = self.PatternTree.GetItemText(oldId)
2223	parentId = self.PatternTree.GetItemParent(oldId)
2224	parentName = ''
2225	if parentId:
2226	parentName = self.PatternTree.GetItemText(parentId)
2227	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK\|wx.CANCEL)
2228	try:
2229	if dlg.ShowModal() == wx.ID_OK:
2230	Id = 0
2231	self.PatternTree.DeleteChildren(self.root)
2232	if self.HKL: self.HKL = []
2233	if self.G2plotNB.plotList:
2234	self.G2plotNB.clear()
2235	G2IO.ProjFileOpen(self)
2236	item, cookie = self.PatternTree.GetFirstChild(self.root)
2237	while item and not Id:
2238	name = self.PatternTree.GetItemText(item)
2239	if name[:4] in ['PWDR','HKLF']:
2240	Id = item
2241	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2242	if parentName:
2243	parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName)
2244	if parentId:
2245	itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName)
2246	else:
2247	itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName)
2248	self.PatternTree.SelectItem(itemId)
2249	elif Id:
2250	self.PatternTree.SelectItem(Id)
2251	finally:
2252	dlg.Destroy()
2253
2254	def OnSeqRefine(self,event):
2255	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
2256	if not Id:
2257	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
2258	self.PatternTree.SetItemPyData(Id,{})
2259	self.OnFileSave(event)
2260	# check that constraints are OK here
2261	errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
2262	if errmsg:
2263	print('Error in constraints:\n'+errmsg+
2264	'\nRefinement not possible')
2265	self.ErrorDialog('Constraint Error',
2266	'Error in constraints:\n'+errmsg+
2267	'\nRefinement not possible')
2268	return
2269	if warnmsg:
2270	print('Conflict between refinment flag settings and constraints:\n'+
2271	warnmsg+'\nRefinement not possible')
2272	self.ErrorDialog('Refinement Flag Error',
2273	'Conflict between refinment flag settings and constraints:\n'+
2274	warnmsg+'\nRefinement not possible')
2275	return
2276	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
2277	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
2278	screenSize = wx.ClientDisplayRect()
2279	Size = dlg.GetSize()
2280	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
2281	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
2282	dlg.SetSize(Size)
2283	try:
2284	G2str.SeqRefine(self.GSASprojectfile,dlg)
2285	finally:
2286	dlg.Destroy()
2287	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
2288	try:
2289	if dlg.ShowModal() == wx.ID_OK:
2290	Id = 0
2291	self.PatternTree.DeleteChildren(self.root)
2292	if self.HKL: self.HKL = []
2293	if self.G2plotNB.plotList:
2294	self.G2plotNB.clear()
2295	G2IO.ProjFileOpen(self)
2296	item, cookie = self.PatternTree.GetFirstChild(self.root)
2297	while item and not Id:
2298	name = self.PatternTree.GetItemText(item)
2299	if name[:4] in ['PWDR','HKLF']:
2300	Id = item
2301	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
2302	if Id:
2303	self.PatternTree.SelectItem(Id)
2304	finally:
2305	dlg.Destroy()
2306
2307	def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
2308	result = None
2309	if parent is None:
2310	dlg = wx.MessageDialog(self, message, title, wtype)
2311	else:
2312	dlg = wx.MessageDialog(parent, message, title, wtype)
2313	dlg.CenterOnParent() # not working on Mac
2314	try:
2315	result = dlg.ShowModal()
2316	finally:
2317	dlg.Destroy()
2318	return result
2319
2320	class GSASIImain(wx.App):
2321	def OnInit(self):
2322	self.main = GSASII(None)
2323	self.main.Show()
2324	self.SetTopWindow(self.main)
2325	return True
2326
2327	def main():
2328	application = GSASIImain(0)
2329	if wxInspector: wxeye.InspectionTool().Show()
2330
2331	#application.main.OnRefine(None)
2332	application.MainLoop()
2333
2334	if __name__ == '__main__':
2335	main()

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