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source: trunk/GSASII.py @ 526

Last change on this file since 526 was 526, checked in by vondreele, 13 years ago
make SetNewPhase? routine in GSASIIIO.py to initialize phase info begin Fourier map search routine fix atom plotting if no map
Property svn:keywords set to `Date Author Revision URL Id`
File size: 79.4 KB

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1	#!/usr/bin/env python
2	# -- coding: utf-8 --
3	#GSASII
4	########### SVN repository information ###################
5	# $Date: 2012-04-02 19:30:28 +0000 (Mon, 02 Apr 2012) $
6	# $Author: vondreele $
7	# $Revision: 526 $
8	# $URL: trunk/GSASII.py $
9	# $Id: GSASII.py 526 2012-04-02 19:30:28Z vondreele $
10	########### SVN repository information ###################
11
12	import os
13	import os.path as ospath
14	import sys
15	import math
16	import cPickle
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
28	# load the GSAS routines
29	import GSASIIpath
30	import GSASIIIO as G2IO
31	import GSASIIgrid as G2gd
32	import GSASIIplot as G2plt
33	import GSASIIpwdGUI as G2pdG
34	import GSASIIspc as G2spc
35	import GSASIIstruct as G2str
36	import GSASIImapvars as G2mv
37	import GSASIIsolve as G2sol
38	import OpenGL as ogl
39
40	#wx inspector - use as needed
41	wxInspector = False
42
43	# print versions
44	print "Available python module versions for GSASII:"
45	print "python: ",sys.version[:5]
46	print "wxpython: ",wx.__version__
47	print "matplotlib: ",mpl.__version__
48	print "numpy: ",np.__version__
49	print "scipy: ",sp.__version__
50	print "OpenGL: ",ogl.__version__
51	try:
52	import mkl
53	print "Max threads ",mkl.get_max_threads()
54	except:
55	print "MKL module not present"
56	__version__ = '0.1.5'
57	G2gd.__version__ = __version__
58	print "This is GSAS-II version: ",__version__
59
60	# useful degree trig functions
61	sind = lambda x: math.sin(x*math.pi/180.)
62	cosd = lambda x: math.cos(x*math.pi/180.)
63	tand = lambda x: math.tan(x*math.pi/180.)
64	asind = lambda x: 180.*math.asin(x)/math.pi
65	acosd = lambda x: 180.*math.acos(x)/math.pi
66	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
67
68	def create(parent):
69	return GSASII(parent)
70
71	[wxID_PATTERNTREE,
72	] = [wx.NewId() for _init_ctrls in range(1)]
73
74	[wxID_FILECLOSE, wxID_FILEEXIT, wxID_FILEOPEN, wxID_FILESAVE, wxID_FILESAVEAS,
75	wxID_REFINE, wxID_MAKEPDFS, wxID_VIEWLSPARMS, wxID_SEQREFINE,
76	] = [wx.NewId() for _init_coll_File_Items in range(9)]
77
78	[wxID_PWDRREAD,wxID_SNGLREAD,wxID_ADDPHASE,wxID_DELETEPHASE,
79	wxID_DATADELETE,wxID_READPEAKS,wxID_PWDSUM,wxID_IMGREAD,
80	wxID_IMSUM, wxID_DATARENAME,
81	] = [wx.NewId() for _init_coll_Data_Items in range(10)]
82
83	[wxID_IMPORT, wxID_IMPORTPATTERN, wxID_IMPORTHKL
84	#, wxID_IMPORTPHASE,
85	#wxID_IMPORTCIF, wxID_IMPORTPDB,
86	] = [wx.NewId() for _init_coll_Import_Items in range(3)]
87
88	[wxID_EXPORT, wxID_EXPORTPATTERN, wxID_EXPORTHKL, wxID_EXPORTPHASE,
89	wxID_EXPORTCIF, wxID_EXPORTPEAKLIST, wxID_EXPORTPDF,
90	] = [wx.NewId() for _init_coll_Export_Items in range(7)]
91
92	class GSASII(wx.Frame):
93
94	def _init_coll_GSASIIMenu_Menus(self, parent):
95	parent.Append(menu=self.File, title='File')
96	parent.Append(menu=self.Data, title='Data')
97	parent.Append(menu=self.Calculate, title='Calculate')
98	parent.Append(menu=self.Import, title='Import')
99	parent.Append(menu=self.Export, title='Export')
100	parent.Append(menu=G2gd.MyHelp(self,helpType='Data tree'),title='&Help' )
101
102	def _init_coll_File_Items(self, parent):
103	parent.Append(help='Open a gsasii project file (*.gpx)', id=wxID_FILEOPEN,
104	kind=wx.ITEM_NORMAL,text='Open project...')
105	parent.Append(help='Save project to old file', id=wxID_FILESAVE,
106	kind=wx.ITEM_NORMAL,text='Save project')
107	parent.Append(help='Save project to new file', id=wxID_FILESAVEAS,
108	kind=wx.ITEM_NORMAL,text='Save As...')
109	parent.Append(help='Close project, saving is optional', id=wxID_FILECLOSE,
110	kind=wx.ITEM_NORMAL,text='Close project')
111	parent.Append(help='Exit from gsasii', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL,
112	text='Exit')
113	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=wxID_FILEOPEN)
114	self.Bind(wx.EVT_MENU, self.OnFileSave, id=wxID_FILESAVE)
115	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=wxID_FILESAVEAS)
116	self.Bind(wx.EVT_MENU, self.OnFileClose, id=wxID_FILECLOSE)
117	self.Bind(wx.EVT_MENU, self.OnFileExit, id=wxID_FILEEXIT)
118
119	def _init_coll_Data_Items(self,parent):
120	parent.Append(help='', id=wxID_PWDRREAD, kind=wx.ITEM_NORMAL,
121	text='Read powder data...')
122	parent.Append(help='',id=wxID_IMGREAD, kind=wx.ITEM_NORMAL,
123	text='Read image data...')
124	parent.Append(help='',id=wxID_READPEAKS, kind=wx.ITEM_NORMAL,
125	text='Read Powder Pattern Peaks...')
126	parent.Append(help='', id=wxID_SNGLREAD, kind=wx.ITEM_NORMAL,
127	text='Read single crystal data...')
128	parent.Append(help='', id=wxID_PWDSUM, kind=wx.ITEM_NORMAL,
129	text='Sum powder data')
130	parent.Append(help='',id=wxID_IMSUM, kind=wx.ITEM_NORMAL,
131	text='Sum image data')
132	parent.Append(help='', id=wxID_ADDPHASE, kind=wx.ITEM_NORMAL,
133	text='Add phase')
134	parent.Append(help='', id=wxID_DELETEPHASE, kind=wx.ITEM_NORMAL,
135	text='Delete phase')
136	parent.Append(help='', id=wxID_DATARENAME, kind=wx.ITEM_NORMAL,
137	text='Rename data')
138	parent.Append(help='', id=wxID_DATADELETE, kind=wx.ITEM_NORMAL,
139	text='Delete data')
140	self.Bind(wx.EVT_MENU, self.OnPwdrRead, id=wxID_PWDRREAD)
141	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=wxID_PWDSUM)
142	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=wxID_READPEAKS)
143	self.Bind(wx.EVT_MENU, self.OnImageRead, id=wxID_IMGREAD)
144	self.Bind(wx.EVT_MENU, self.OnImageSum, id=wxID_IMSUM)
145	self.Bind(wx.EVT_MENU, self.OnSnglRead, id=wxID_SNGLREAD)
146	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=wxID_ADDPHASE)
147	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=wxID_DELETEPHASE)
148	self.Bind(wx.EVT_MENU, self.OnRenameData, id=wxID_DATARENAME)
149	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=wxID_DATADELETE)
150
151	def _init_coll_Calculate_Items(self,parent):
152	self.MakePDF = parent.Append(help='Make new PDFs from selected powder patterns',
153	id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs')
154	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS)
155	self.ViewLSParms = parent.Append(help='View least squares parameters',
156	id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms')
157	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS)
158	self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL,
159	text='Refine')
160	self.Refine.Enable(False)
161	self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE)
162	self.SeqRefine = parent.Append(help='', id=wxID_SEQREFINE, kind=wx.ITEM_NORMAL,
163	text='Sequental refine')
164	self.SeqRefine.Enable(False)
165	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=wxID_SEQREFINE)
166
167	def _init_Import_Phase(self,parent):
168	'''import all the G2importphase*.py files that are found in the
169	path and configure the Import Phase menus accordingly
170	'''
171
172	path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
173	pathlist = sys.path[:]
174	if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
175	filelist = []
176	for path in pathlist:
177	for filename in glob.iglob(os.path.join(path, "G2importphase*.py")):
178	filelist.append(filename)
179	#print 'found',filename
180	filelist = sorted(list(set(filelist))) # remove duplicates
181	self.ImportPhaseReaderlist = []
182	for filename in filelist:
183	path,rootname = os.path.split(filename)
184	pkg = os.path.splitext(rootname)[0]
185	try:
186	fp = None
187	fp, fppath,desc = imp.find_module(pkg,[path,])
188	pkg = imp.load_module(pkg,fp,fppath,desc)
189	for clss in inspect.getmembers(pkg): # find classes defined in package
190	if clss[0].startswith('_'): continue
191	if inspect.isclass(clss[1]):
192	# check if we have the required methods
193	for m in 'Reader','ExtensionValidator','ContentsValidator':
194	if not hasattr(clss[1],m): break
195	if not callable(getattr(clss[1],m)): break
196	else:
197	reader = clss[1]() # create a phase import instance
198	self.ImportPhaseReaderlist.append(reader)
199	except AttributeError:
200	print 'Import_Phase: Attribute Error',filename
201	pass
202	except ImportError:
203	print 'Import_Phase: Error importing file',filename
204	pass
205	finally:
206	if fp: fp.close()
207	# item = parent.Append(wx.ID_ANY, help='Import phase data',
208	# kind=wx.ITEM_NORMAL,text='Import Phase (generic)...')
209	# self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId())
210	submenu = wx.Menu()
211	item = parent.AppendMenu(wx.ID_ANY, 'Import Phase menu',
212	submenu, help='Import phase data')
213	self.PhaseImportMenuId = {}
214	for reader in self.ImportPhaseReaderlist:
215	item = submenu.Append(wx.ID_ANY,
216	help='Import specific format phase data',
217	kind=wx.ITEM_NORMAL,text='Import Phase '+reader.formatName+'...')
218	self.PhaseImportMenuId[item.GetId()] = reader
219	self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId())
220
221	def OnImportPhaseGeneric(self,event):
222	# find out which format was requested
223	reader = self.PhaseImportMenuId.get(event.GetId())
224	if reader is None:
225	#print "use all formats"
226	readerlist = self.ImportPhaseReaderlist
227	choices = "any file (.)\|."
228	extdict = {}
229	# compile a list of allowed extensions
230	for rd in readerlist:
231	fmt = rd.formatName
232	for extn in rd.extensionlist:
233	if not extdict.get(extn): extdict[extn] = []
234	extdict[extn] += [fmt,]
235	for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())):
236	fmt = ''
237	for f in extdict[extn]:
238	if fmt != "": fmt += ', '
239	fmt += f
240	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
241	else:
242	readerlist = [reader,]
243	# compile a list of allowed extensions
244	choices = reader.formatName + " file ("
245	w = ""
246	for extn in reader.extensionlist:
247	if w != "": w += ";"
248	w += "*" + extn
249	choices += w + ")\|" + w
250	if not reader.strictExtension:
251	choices += "\|any file (.)\|."
252	# get the file
253	dlg = wx.FileDialog(
254	self, message="Choose phase input file",
255	#defaultDir=os.getcwd(),
256	defaultFile="",
257	wildcard=choices,
258	style=wx.OPEN \| wx.CHANGE_DIR
259	)
260	try:
261	if dlg.ShowModal() == wx.ID_OK:
262	file = dlg.GetPath()
263	else: # cancel was pressed
264	return
265	finally:
266	dlg.Destroy()
267	# set what formats are compatible with this file
268	primaryReaders = []
269	secondaryReaders = []
270	for reader in readerlist:
271	flag = reader.ExtensionValidator(file)
272	if flag is None:
273	secondaryReaders.append(reader)
274	elif flag:
275	primaryReaders.append(reader)
276	if len(secondaryReaders) + len(primaryReaders) == 0:
277	self.ErrorDialog('No matching format for file '+file,'No Format')
278	return
279
280	fp = None
281	try:
282	fp = open(file,'r')
283	# try the file first with Readers that specify the
284	# files extension and later with ones that allow it
285	for rd in primaryReaders+secondaryReaders:
286	if not rd.ContentsValidator(fp):
287	continue # rejected on cursory check
288	#flag = rd.Reader(file,fp,self)
289	try:
290	flag = rd.Reader(file,fp,self)
291	except:
292	import traceback
293	print traceback.format_exc()
294	self.ErrorDialog('Error reading file '+file
295	+' with format '+ rd.formatName,'Read Error')
296	continue
297	if not flag: continue
298	dlg = wx.TextEntryDialog( # allow editing of phase name
299	self, 'Enter the name for the new phase',
300	'Edit phase name', rd.Phase['General']['Name'],
301	style=wx.OK)
302	#dlg.SetValue("Python is the best!")
303	dlg.CenterOnParent()
304	if dlg.ShowModal() == wx.ID_OK:
305	rd.Phase['General']['Name'] = dlg.GetValue()
306	dlg.Destroy()
307	PhaseName = rd.Phase['General']['Name']
308	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
309	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
310	else:
311	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
312	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
313	self.PatternTree.SetItemPyData(psub,rd.Phase)
314	self.PatternTree.Expand(self.root) # make sure phases are seen
315	self.PatternTree.Expand(sub)
316	self.PatternTree.Expand(psub)
317	return # success
318	except:
319	import traceback
320	print traceback.format_exc()
321	self.ErrorDialog('Error on open of file '+file,'Open Error')
322	finally:
323	if fp: fp.close()
324
325	return
326
327
328	def _init_coll_Import_Items(self,parent):
329	self.ImportPattern = parent.Append(help='',id=wxID_IMPORTPATTERN, kind=wx.ITEM_NORMAL,
330	text='Import Powder Pattern...')
331	self.ImportHKL = parent.Append(help='',id=wxID_IMPORTHKL, kind=wx.ITEM_NORMAL,
332	text='Import HKLs...')
333	self.Bind(wx.EVT_MENU, self.OnImportPattern, id=wxID_IMPORTPATTERN)
334	self.Bind(wx.EVT_MENU, self.OnImportHKL, id=wxID_IMPORTHKL)
335
336	def _init_coll_Export_Items(self,parent):
337	self.ExportPattern = parent.Append(help='Select PWDR item to enable',id=wxID_EXPORTPATTERN, kind=wx.ITEM_NORMAL,
338	text='Export Powder Patterns...')
339	self.ExportPeakList = parent.Append(help='',id=wxID_EXPORTPEAKLIST, kind=wx.ITEM_NORMAL,
340	text='Export All Peak Lists...')
341	self.ExportHKL = parent.Append(help='',id=wxID_EXPORTHKL, kind=wx.ITEM_NORMAL,
342	text='Export HKLs...')
343	self.ExportPDF = parent.Append(help='Select PDF item to enable',id=wxID_EXPORTPDF, kind=wx.ITEM_NORMAL,
344	text='Export PDF...')
345	self.ExportPhase = parent.Append(help='',id=wxID_EXPORTPHASE, kind=wx.ITEM_NORMAL,
346	text='Export Phase...')
347	self.ExportCIF = parent.Append(help='',id=wxID_EXPORTCIF, kind=wx.ITEM_NORMAL,
348	text='Export CIF...')
349	self.ExportPattern.Enable(False)
350	self.ExportPeakList.Enable(True)
351	self.ExportHKL.Enable(False)
352	self.ExportPDF.Enable(False)
353	self.ExportPhase.Enable(False)
354	self.ExportCIF.Enable(False)
355	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=wxID_EXPORTPATTERN)
356	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=wxID_EXPORTPEAKLIST)
357	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=wxID_EXPORTHKL)
358	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=wxID_EXPORTPDF)
359	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=wxID_EXPORTPHASE)
360	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=wxID_EXPORTCIF)
361
362	def _init_utils(self):
363	self.GSASIIMenu = wx.MenuBar()
364	self.File = wx.Menu(title='')
365	self.Data = wx.Menu(title='')
366	self.Calculate = wx.Menu(title='')
367	self.Import = wx.Menu(title='')
368	self.Export = wx.Menu(title='')
369
370	self._init_coll_GSASIIMenu_Menus(self.GSASIIMenu)
371	self._init_coll_File_Items(self.File)
372	self._init_coll_Data_Items(self.Data)
373	self._init_coll_Calculate_Items(self.Calculate)
374	self._init_Import_Phase(self.Import)
375	self._init_coll_Import_Items(self.Import)
376	self._init_coll_Export_Items(self.Export)
377
378	def _init_ctrls(self, parent):
379	wx.Frame.__init__(self, name='GSASII', parent=parent,
380	size=wx.Size(300, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
381	clientSize = wx.ClientDisplayRect()
382	Size = self.GetSize()
383	xPos = clientSize[2]-Size[0]
384	self.SetPosition(wx.Point(xPos,clientSize[1]))
385	self._init_utils()
386	self.SetMenuBar(self.GSASIIMenu)
387	self.Bind(wx.EVT_SIZE, self.OnSize)
388	self.CreateStatusBar()
389	self.mainPanel = wx.Panel(self,-1)
390
391	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
392	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
393	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
394	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
395	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
396	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
397	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
398	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
399	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
400	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
401	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
402	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
403	self.root = self.PatternTree.AddRoot('Loaded Data: ')
404
405	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
406	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
407	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
408	plotFrame.Show()
409
410	self.dataDisplay = None
411
412	def __init__(self, parent):
413	self._init_ctrls(parent)
414	self.Bind(wx.EVT_CLOSE, self.ExitMain)
415	# various defaults
416	self.oldFocus = None
417	self.GSASprojectfile = ''
418	self.dirname = ospath.expanduser('~') #start in the users home directory by default; may be meaningless
419	self.undofile = ''
420	self.TreeItemDelete = False
421	self.Offset = [0.0,0.0]
422	self.delOffset = .02
423	self.refOffset = -100.0
424	self.refDelt = .01
425	self.Weight = False
426	self.IparmName = ''
427	self.IfPlot = False
428	self.PatternId = 0
429	self.PickId = 0
430	self.PeakTable = []
431	self.LimitsTable = []
432	self.HKL = []
433	self.Lines = []
434	self.itemPicked = None
435	self.dataFrame = None
436	self.Interpolate = 'nearest'
437	self.ContourColor = 'Paired'
438	self.VcovColor = 'RdYlGn'
439	self.Projection = 'equal area'
440	self.logPlot = False
441	self.qPlot = False
442	self.Contour = False
443	self.Legend = False
444	self.SinglePlot = False
445	self.plotView = 0
446	self.Image = 0
447	self.oldImagefile = ''
448	self.Integrate = 0
449	self.Pwdr = False
450	self.imageDefault = {}
451	self.Sngl = 0
452	self.ifGetRing = False
453	self.setPoly = False
454	arg = sys.argv
455	if len(arg) > 1:
456	self.GSASprojectfile = arg[1]
457	self.dirname = ospath.dirname(arg[1])
458	if self.dirname: os.chdir(self.dirname)
459	G2IO.ProjFileOpen(self)
460	self.PatternTree.Expand(self.root)
461	self.Refine.Enable(True)
462	self.SeqRefine.Enable(True)
463	#self.Solve.Enable(True) # what is this? (BHT)
464
465	def OnSize(self,event):
466	w,h = self.GetClientSizeTuple()
467	self.mainPanel.SetSize(wx.Size(w,h))
468	self.PatternTree.SetSize(wx.Size(w,h))
469
470	def OnPatternTreeSelChanged(self, event):
471	if self.TreeItemDelete:
472	self.TreeItemDelete = False
473	else:
474	pltNum = self.G2plotNB.nb.GetSelection()
475	if pltNum >= 0: #to avoid the startup with no plot!
476	pltPage = self.G2plotNB.nb.GetPage(pltNum)
477	pltPlot = pltPage.figure
478	item = event.GetItem()
479	G2gd.MovePatternTreeToGrid(self,item)
480	if self.oldFocus:
481	self.oldFocus.SetFocus()
482
483	def OnPatternTreeItemCollapsed(self, event):
484	event.Skip()
485
486	def OnPatternTreeItemExpanded(self, event):
487	event.Skip()
488
489	def OnPatternTreeItemDelete(self, event):
490	self.TreeItemDelete = True
491
492	def OnPatternTreeItemActivated(self, event):
493	event.Skip()
494
495	def OnPatternTreeKeyDown(self,event):
496	key = event.GetKeyCode()
497	item = self.PickId
498	if type(item) is int: return # is this the toplevel in tree?
499	if key == wx.WXK_UP:
500	self.oldFocus = wx.Window.FindFocus()
501	self.PatternTree.GetPrevSibling(item)
502	elif key == wx.WXK_DOWN:
503	self.oldFocus = wx.Window.FindFocus()
504	self.PatternTree.GetNextSibling(item)
505
506	def OnPwdrRead(self, event):
507	self.CheckNotebook()
508	dlg = wx.FileDialog(self, 'Choose files', '.', '',
509	'GSAS fxye files (.fxye)\|.fxye\|GSAS fxy files (.fxy)\|.fxy\|Topas xye files (.xye)\|.xye\|All files (.)\|.',
510	wx.OPEN \| wx.MULTIPLE \| wx.CHANGE_DIR)
511	try:
512	if dlg.ShowModal() == wx.ID_OK:
513	filenames = dlg.GetPaths()
514	filenames.sort()
515	for filename in filenames:
516	Data,Iparm,Comments,Temperature = G2IO.SelectPowderData(self, filename) #Data: list of tuples (filename,Pos,Bank)
517	if not Data: #if Data rejected by user - go to next one
518	continue
519	DataType = Iparm['INS HTYPE '] #expect only 4 char string
520	DataType = DataType.strip()[0:3] #just 1st 3 chars
521	wx.BeginBusyCursor()
522	Sample = G2pdG.SetDefaultSample()
523	Sample['Temperature'] = Temperature
524	try:
525	for Item in Data:
526	vals = Item[2].split() #split up the BANK record
527	Id = self.PatternTree.AppendItem(parent=self.root,text='PWDR '+ospath.basename(Item[0])+': '+vals[0]+vals[1])
528	data = G2IO.GetPowderData(filename,Item[1],Item[2],DataType)
529	self.PatternTree.SetItemPyData(Id,[Item,data])
530	'''
531	Each tree item data is a list with:
532	Item: the (filename,Pos,Bank) tuple
533	data: (x,y,w,yc,yb,yd) list of np.arrays from GetPowderData
534	'''
535
536	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
537	Tmin = min(data[0])
538	Tmax = max(data[0])
539	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[(Tmin,Tmax),[Tmin,Tmax]])
540	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
541	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
542
543	data = [DataType,]
544	if 'C' in DataType:
545	s = Iparm['INS 1 ICONS']
546	v = (G2IO.sfloat(s[:10]),G2IO.sfloat(s[10:20]),G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio
547	if not v[1]:
548	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
549	v = (v[0],v[2],v[4])
550	codes = [0,0,0,0]
551	else:
552	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
553	codes = [0,0,0,0,0,0]
554	data.extend(v)
555	v1 = Iparm['INS 1PRCF1 '].split()
556	v = Iparm['INS 1PRCF11'].split()
557	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
558	try:
559	azm = float(Iparm['INS 1DETAZM'])
560	except KeyError: #not in this Iparm file
561	azm = 0.0
562	v = Iparm['INS 1PRCF12'].split()
563	if v1[0] == 3:
564	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
565	else:
566	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
567	codes.extend([0,0,0,0,0,0,0])
568	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
569	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
570	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
571	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
572	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
573	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
574	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
575	finally:
576	wx.EndBusyCursor()
577	self.PatternTree.Expand(Id)
578	self.PatternTree.SelectItem(Id)
579
580	finally:
581	dlg.Destroy()
582
583	def OnReadPowderPeaks(self,event):
584	Cuka = 1.54052
585	self.CheckNotebook()
586	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
587	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
588	try:
589	if dlg.ShowModal() == wx.ID_OK:
590	self.HKL = []
591	self.powderfile = dlg.GetPath()
592	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
593	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+ospath.basename(self.powderfile))
594	data = ['PKS',Cuka,0.0]
595	names = ['Type','Lam','Zero']
596	codes = [0,0]
597	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
598	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
599	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
600	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
601	self.PatternTree.Expand(Id)
602	self.PatternTree.SelectItem(Id)
603	finally:
604	dlg.Destroy()
605
606	def OnImageRead(self,event):
607	self.CheckNotebook()
608	dlg = wx.FileDialog(self, 'Choose image files', '.', '',\
609	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\
610	\|.tif;.tiff;.mar;.avg;.sum;.img;.G2img\|\
611	Any detector tif (.tif;.tiff)\|.tif;.tiff\|\
612	MAR file (.mar)\|.mar\|\
613	GE Image (.avg;.sum)\|.avg;.sum\|\
614	ADSC Image (.img)\|.img\|\
615	GSAS-II Image (.G2img)\|.G2img\|\
616	All files (.)\|.',
617	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
618	try:
619	if dlg.ShowModal() == wx.ID_OK:
620	imagefiles = dlg.GetPaths()
621	imagefiles.sort()
622	for imagefile in imagefiles:
623	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
624	if Comments:
625	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+ospath.basename(imagefile))
626	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
627	Imax = np.amax(Image)
628	Imin = max(0.0,np.amin(Image)) #force positive
629	if self.imageDefault:
630	Data = copy.copy(self.imageDefault)
631	Data['showLines'] = True
632	Data['ring'] = []
633	Data['rings'] = []
634	Data['cutoff'] = 10
635	Data['pixLimit'] = 20
636	Data['edgemin'] = 100000000
637	Data['calibdmin'] = 0.5
638	Data['calibskip'] = 0
639	Data['ellipses'] = []
640	Data['calibrant'] = ''
641	else:
642	Data['type'] = 'PWDR'
643	Data['color'] = 'binary'
644	Data['tilt'] = 0.0
645	Data['rotation'] = 0.0
646	Data['showLines'] = False
647	Data['ring'] = []
648	Data['rings'] = []
649	Data['cutoff'] = 10
650	Data['pixLimit'] = 20
651	Data['calibdmin'] = 0.5
652	Data['calibskip'] = 0
653	Data['edgemin'] = 100000000
654	Data['ellipses'] = []
655	Data['calibrant'] = ''
656	Data['IOtth'] = [2.0,5.0]
657	Data['LRazimuth'] = [-135,-45]
658	Data['azmthOff'] = 0.0
659	Data['outChannels'] = 2500
660	Data['outAzimuths'] = 1
661	Data['fullIntegrate'] = False
662	Data['setRings'] = False
663	Data['background image'] = ['',1.0]
664	Data['setDefault'] = False
665	Data['range'] = [(Imin,Imax),[Imin,Imax]]
666	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
667	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
668	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
669	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
670	self.PickId = Id
671	self.Image = Id
672	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
673	finally:
674	dlg.Destroy()
675
676	def OnSnglRead(self,event):
677	self.CheckNotebook()
678	dlg = wx.FileDialog(self, 'Choose file', '.', '',
679	'hkl files (.hkl)\|.hkl\|All files (.)\|.',
680	wx.OPEN\|wx.CHANGE_DIR)
681	try:
682	if dlg.ShowModal() == wx.ID_OK:
683	filename = dlg.GetPath()
684	wx.BeginBusyCursor()
685	try:
686	Data = {}
687	names = ['Type','Lam']
688	HKLref,HKLmin,HKLmax,FoMax,ifFc = G2IO.GetHKLData(filename)
689	Id = self.PatternTree.AppendItem(parent=self.root,text='HKLF '+ospath.basename(filename))
690	self.PatternTree.SetItemPyData(Id,HKLref)
691	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
692	data = ['SXC',1.5428,]
693	self.PatternTree.SetItemPyData(Sub,[tuple(data),data,names])
694	Data['Type'] = 'Fosq'
695	Data['ifFc'] = ifFc
696	Data['HKLmax'] = HKLmax
697	Data['HKLmin'] = HKLmin
698	Data['FoMax'] = FoMax
699	Data['Zone'] = '001'
700	Data['Layer'] = 0
701	Data['Scale'] = 1.0
702	Data['log-lin'] = 'lin'
703	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),Data)
704	self.PatternTree.SelectItem(Id)
705	self.PatternTree.Expand(Id)
706	self.Sngl = Id
707	finally:
708	wx.EndBusyCursor()
709	finally:
710	dlg.Destroy()
711
712	def CheckNotebook(self):
713	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
714	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
715	self.PatternTree.SetItemPyData(sub,[''])
716	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
717	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
718	self.PatternTree.SetItemPyData(sub,{})
719	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
720	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
721	self.PatternTree.SetItemPyData(sub,{})
722	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
723	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
724	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
725	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
726	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
727	self.PatternTree.SetItemPyData(sub,{})
728
729
730	class CopyDialog(wx.Dialog):
731	def __init__(self,parent,title,text,data):
732	wx.Dialog.__init__(self,parent,-1,title,
733	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
734	self.data = data
735	panel = wx.Panel(self)
736	mainSizer = wx.BoxSizer(wx.VERTICAL)
737	topLabl = wx.StaticText(panel,-1,text)
738	mainSizer.Add((10,10),1)
739	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
740	mainSizer.Add((10,10),1)
741	ncols = len(data)/40+1
742	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
743	for id,item in enumerate(self.data):
744	ckbox = wx.CheckBox(panel,id,item[1])
745	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
746	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
747	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
748	OkBtn = wx.Button(panel,-1,"Ok")
749	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
750	cancelBtn = wx.Button(panel,-1,"Cancel")
751	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
752	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
753	btnSizer.Add((20,20),1)
754	btnSizer.Add(OkBtn)
755	btnSizer.Add((20,20),1)
756	btnSizer.Add(cancelBtn)
757	btnSizer.Add((20,20),1)
758
759	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
760	panel.SetSizer(mainSizer)
761	panel.Fit()
762	self.Fit()
763
764	def OnCopyChange(self,event):
765	id = event.GetId()
766	self.data[id][0] = self.FindWindowById(id).GetValue()
767
768	def OnOk(self,event):
769	parent = self.GetParent()
770	parent.Raise()
771	self.EndModal(wx.ID_OK)
772	self.Destroy()
773
774	def OnCancel(self,event):
775	parent = self.GetParent()
776	parent.Raise()
777	self.EndModal(wx.ID_CANCEL)
778	self.Destroy()
779
780	def GetData(self):
781	return self.data
782
783	class SumDialog(wx.Dialog):
784	def __init__(self,parent,title,text,dataType,data):
785	wx.Dialog.__init__(self,parent,-1,title,
786	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
787	self.data = data
788	panel = wx.Panel(self)
789	mainSizer = wx.BoxSizer(wx.VERTICAL)
790	topLabl = wx.StaticText(panel,-1,text)
791	mainSizer.Add((10,10),1)
792	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
793	mainSizer.Add((10,10),1)
794	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
795	for id,item in enumerate(self.data[:-1]):
796	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
797	name.SetEditable(False)
798	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
799	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
800	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
801	dataGridSizer.Add(scale,0,wx.LEFT,10)
802	dataGridSizer.Add(name,0,wx.RIGHT,10)
803	if dataType:
804	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
805	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
806	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
807	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
808	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
809	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
810	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
811	OkBtn = wx.Button(panel,-1,"Ok")
812	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
813	cancelBtn = wx.Button(panel,-1,"Cancel")
814	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
815	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
816	btnSizer.Add((20,20),1)
817	btnSizer.Add(OkBtn)
818	btnSizer.Add((20,20),1)
819	btnSizer.Add(cancelBtn)
820	btnSizer.Add((20,20),1)
821
822	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
823	panel.SetSizer(mainSizer)
824	panel.Fit()
825	self.Fit()
826
827	def OnNameChange(self,event):
828	self.data[-1] = self.name.GetValue()
829
830	def OnScaleChange(self,event):
831	id = event.GetId()
832	value = self.FindWindowById(id).GetValue()
833	try:
834	self.data[id][0] = float(value)
835	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
836	except ValueError:
837	if value and '-' not in value[0]:
838	print 'bad input - numbers only'
839	self.FindWindowById(id).SetValue('0.000')
840
841	def OnOk(self,event):
842	parent = self.GetParent()
843	parent.Raise()
844	self.EndModal(wx.ID_OK)
845	#self.Destroy() -- do this later, after using GetData
846
847	def OnCancel(self,event):
848	parent = self.GetParent()
849	parent.Raise()
850	self.EndModal(wx.ID_CANCEL)
851	self.Destroy()
852
853	def GetData(self):
854	return self.data
855
856	def OnPwdrSum(self,event):
857	TextList = []
858	DataList = []
859	SumList = []
860	Names = []
861	Inst = []
862	SumItemList = []
863	Comments = ['Sum equals: \n']
864	if self.PatternTree.GetCount():
865	item, cookie = self.PatternTree.GetFirstChild(self.root)
866	while item:
867	name = self.PatternTree.GetItemText(item)
868	Names.append(name)
869	if 'PWDR' in name:
870	TextList.append([0.0,name])
871	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
872	if not Inst:
873	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
874	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
875	if len(TextList) < 2:
876	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
877	return
878	TextList.append('default_sum_name')
879	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
880	try:
881	if dlg.ShowModal() == wx.ID_OK:
882	lenX = 0
883	Xminmax = [0,0]
884	Xsum = []
885	Ysum = []
886	Vsum = []
887	result = dlg.GetData()
888	for i,item in enumerate(result[:-1]):
889	scale,name = item
890	data = DataList[i]
891	if scale:
892	Comments.append("%10.3f %s" % (scale,' * '+name))
893	x,y,w,yc,yb,yd = data #numpy arrays!
894	v = 1./w
895	if lenX:
896	if lenX != len(x):
897	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
898	'\nExpected:'+str(lenX)+ \
899	'\nFound: '+str(len(x))+'\nfor '+name)
900	return
901	else:
902	lenX = len(x)
903	if Xminmax[1]:
904	if Xminmax != [x[0],x[-1]]:
905	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
906	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
907	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
908	return
909	else:
910	for j,yi in enumerate(y):
911	Ysum[j] += scale*yi
912	Vsum[j] += abs(scale)*v[j]
913	else:
914	Xminmax = [x[0],x[-1]]
915	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
916	for j,yi in enumerate(y):
917	Xsum.append(x[j])
918	Ysum.append(scale*yi)
919	Vsum.append(abs(scale*v[j]))
920	Wsum = 1./np.array(Vsum)
921	outname = 'PWDR '+result[-1]
922	Id = 0
923	if outname in Names:
924	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
925	try:
926	if dlg2.ShowModal() == wx.ID_OK:
927	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
928	self.PatternTree.Delete(Id)
929	finally:
930	dlg2.Destroy()
931	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
932	if Id:
933	Sample = G2pdG.SetDefaultSample()
934	self.PatternTree.SetItemPyData(Id,[[''],[np.array(Xsum),np.array(Ysum),np.array(Wsum),
935	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
936	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
937	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
938	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
939	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
940	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
941	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
942	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
943	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
944	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
945	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
946	self.PatternTree.SelectItem(Id)
947	self.PatternTree.Expand(Id)
948
949	finally:
950	dlg.Destroy()
951
952	def OnImageSum(self,event):
953	TextList = []
954	DataList = []
955	SumList = []
956	Names = []
957	Inst = []
958	SumItemList = []
959	Comments = ['Sum equals: \n']
960	if self.PatternTree.GetCount():
961	item, cookie = self.PatternTree.GetFirstChild(self.root)
962	while item:
963	name = self.PatternTree.GetItemText(item)
964	Names.append(name)
965	if 'IMG' in name:
966	TextList.append([0.0,name])
967	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
968	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
969	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
970	if len(TextList) < 2:
971	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
972	return
973	TextList.append('default_sum_name')
974	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
975	try:
976	if dlg.ShowModal() == wx.ID_OK:
977	imSize = 0
978	result = dlg.GetData()
979	First = True
980	Found = False
981	for i,item in enumerate(result[:-1]):
982	scale,name = item
983	data = DataList[i]
984	if scale:
985	Found = True
986	Comments.append("%10.3f %s" % (scale,' * '+name))
987	Npix,imagefile = data
988	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
989	if First:
990	newImage = np.zeros_like(image)
991	First = False
992	if imSize:
993	if imSize != Npix:
994	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
995	'\nExpected:'+str(imSize)+ \
996	'\nFound: '+str(Npix)+'\nfor '+name)
997	return
998	newImage = newImage+scale*image
999	else:
1000	imSize = Npix
1001	newImage = newImage+scale*image
1002	del(image)
1003	if not Found:
1004	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
1005	return
1006
1007	newImage = np.asfarray(newImage,dtype=np.float32)
1008	outname = 'IMG '+result[-1]
1009	Id = 0
1010	if outname in Names:
1011	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
1012	try:
1013	if dlg2.ShowModal() == wx.ID_OK:
1014	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1015	finally:
1016	dlg2.Destroy()
1017	else:
1018	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1019	if Id:
1020	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1021	'G2img files (.G2img)\|.G2img',
1022	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1023	if dlg.ShowModal() == wx.ID_OK:
1024	newimagefile = dlg.GetPath()
1025	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1026	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1027	Imax = np.amax(newImage)
1028	Imin = np.amin(newImage)
1029	newImage = []
1030	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1031	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1032	del(newImage)
1033	if self.imageDefault:
1034	Data = copy.copy(self.imageDefault)
1035	Data['showLines'] = True
1036	Data['ring'] = []
1037	Data['rings'] = []
1038	Data['cutoff'] = 10
1039	Data['pixLimit'] = 20
1040	Data['ellipses'] = []
1041	Data['calibrant'] = ''
1042	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1043	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1044	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1045	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1046	self.PatternTree.SelectItem(Id)
1047	self.PatternTree.Expand(Id)
1048	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1049	self.Image = self.PickId
1050	finally:
1051	dlg.Destroy()
1052
1053	def OnAddPhase(self,event):
1054	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1055	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1056	else:
1057	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1058	PhaseName = ''
1059	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1060	style=wx.OK)
1061	if dlg.ShowModal() == wx.ID_OK:
1062	PhaseName = dlg.GetValue()
1063	dlg.Destroy()
1064	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1065	E,SGData = G2spc.SpcGroup('P 1')
1066	self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData))
1067
1068	def OnDeletePhase(self,event):
1069	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1070	if self.dataFrame:
1071	self.dataFrame.Clear()
1072	TextList = []
1073	DelList = []
1074	DelItemList = []
1075	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1076	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1077	else:
1078	return
1079	if sub:
1080	item, cookie = self.PatternTree.GetFirstChild(sub)
1081	while item:
1082	TextList.append(self.PatternTree.GetItemText(item))
1083	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1084	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1085	try:
1086	if dlg.ShowModal() == wx.ID_OK:
1087	result = dlg.GetSelections()
1088	for i in result: DelList.append([i,TextList[i]])
1089	item, cookie = self.PatternTree.GetFirstChild(sub)
1090	i = 0
1091	while item:
1092	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1093	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1094	i += 1
1095	for item in DelItemList:
1096	name = self.PatternTree.GetItemText(item)
1097	self.PatternTree.Delete(item)
1098	self.G2plotNB.Delete(name)
1099	item, cookie = self.PatternTree.GetFirstChild(self.root)
1100	while item:
1101	name = self.PatternTree.GetItemText(item)
1102	if 'PWDR' in name:
1103	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1104	refList = self.PatternTree.GetItemPyData(Id)
1105	for i,item in DelList:
1106	del(refList[item])
1107	self.PatternTree.SetItemPyData(Id,refList)
1108	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1109	finally:
1110	dlg.Destroy()
1111
1112	def OnRenameData(self,event):
1113	name = self.PatternTree.GetItemText(self.PickId)
1114	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1115	dataType = name[:name.index(' ')+1] #includes the ' '
1116	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1117	defaultValue=name[name.index(' ')+1:])
1118	try:
1119	if dlg.ShowModal() == wx.ID_OK:
1120	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1121	finally:
1122	dlg.Destroy()
1123
1124	def GetFileList(self,fileType,skip=None): #potentially useful?
1125	fileList = []
1126	Source = ''
1127	id, cookie = self.PatternTree.GetFirstChild(self.root)
1128	while id:
1129	name = self.PatternTree.GetItemText(id)
1130	if fileType in name:
1131	if id == skip:
1132	Source = name
1133	else:
1134	fileList.append([False,name,id])
1135	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1136	if skip:
1137	return fileList,Source
1138	else:
1139	return fileList
1140
1141	def OnDataDelete(self, event):
1142	TextList = ['All Data']
1143	DelList = []
1144	DelItemList = []
1145	ifPWDR = False
1146	ifIMG = False
1147	ifHKLF = False
1148	ifPDF = False
1149	if self.PatternTree.GetCount():
1150	item, cookie = self.PatternTree.GetFirstChild(self.root)
1151	while item:
1152	name = self.PatternTree.GetItemText(item)
1153	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1154	if 'PWDR' in name: ifPWDR = True
1155	if 'IMG' in name: ifIMG = True
1156	if 'HKLF' in name: ifHKLF = True
1157	if 'PDF' in name: ifPDF = True
1158	TextList.append(name)
1159	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1160	if ifPWDR: TextList.insert(1,'All PWDR')
1161	if ifIMG: TextList.insert(1,'All IMG')
1162	if ifHKLF: TextList.insert(1,'All HKLF')
1163	if ifPDF: TextList.insert(1,'All PDF')
1164	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1165	try:
1166	if dlg.ShowModal() == wx.ID_OK:
1167	result = dlg.GetSelections()
1168	for i in result: DelList.append(TextList[i])
1169	if 'All Data' in DelList:
1170	DelList = [item for item in TextList if item[:3] != 'All']
1171	elif 'All PWDR' in DelList:
1172	DelList = [item for item in TextList if item[:4] == 'PWDR']
1173	elif 'All IMG' in DelList:
1174	DelList = [item for item in TextList if item[:3] == 'IMG']
1175	elif 'All HKLF' in DelList:
1176	DelList = [item for item in TextList if item[:4] == 'HKLF']
1177	elif 'All PDF' in DelList:
1178	DelList = [item for item in TextList if item[:3] == 'PDF']
1179	item, cookie = self.PatternTree.GetFirstChild(self.root)
1180	while item:
1181	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1182	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1183	for item in DelItemList:
1184	self.PatternTree.Delete(item)
1185	G2plt.PlotPatterns(self,True) #so plot gets updated
1186	finally:
1187	dlg.Destroy()
1188
1189	def OnFileOpen(self, event):
1190	result = ''
1191	Id = 0
1192	if self.PatternTree.GetChildrenCount(self.root,False):
1193	if self.dataFrame:
1194	self.dataFrame.Clear()
1195	dlg = wx.MessageDialog(self, 'Overwrite?','Project exists!', wx.OK \| wx.CANCEL)
1196	try:
1197	result = dlg.ShowModal()
1198	if result == wx.ID_OK:
1199	self.PatternTree.DeleteChildren(self.root)
1200	self.GSASprojectfile = ''
1201	# self.PatternTree.DeleteChildren(self.root)
1202	if self.HKL: self.HKL = []
1203	if self.G2plotNB.plotList:
1204	self.G2plotNB.clear()
1205	finally:
1206	dlg.Destroy()
1207	if result != wx.ID_CANCEL:
1208	if self.dataDisplay: self.dataDisplay.Destroy()
1209	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1210	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1211	try:
1212	if dlg.ShowModal() == wx.ID_OK:
1213	self.GSASprojectfile = dlg.GetPath()
1214	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1215	self.dirname = dlg.GetDirectory()
1216	G2IO.ProjFileOpen(self)
1217	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1218	self.PatternTree.Expand(self.root)
1219	self.HKL = []
1220	item, cookie = self.PatternTree.GetFirstChild(self.root)
1221	while item and not Id:
1222	name = self.PatternTree.GetItemText(item)
1223	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1224	Id = item
1225	elif name == 'Controls':
1226	data = self.PatternTree.GetItemPyData(item)
1227	if data:
1228	self.Refine.Enable(True)
1229	self.SeqRefine.Enable(True)
1230	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1231	if Id:
1232	self.PatternTree.SelectItem(Id)
1233	self.CheckNotebook()
1234	finally:
1235	dlg.Destroy()
1236
1237
1238	def OnFileClose(self, event):
1239	if self.dataFrame:
1240	self.dataFrame.Clear()
1241	self.dataFrame.SetLabel('GSAS-II data display')
1242	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1243	try:
1244	result = dlg.ShowModal()
1245	if result == wx.ID_OK:
1246	self.OnFileSaveMenu(event)
1247	if result != wx.ID_CANCEL:
1248	self.GSASprojectfile = ''
1249	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1250	self.PatternTree.DeleteChildren(self.root)
1251	if self.HKL: self.HKL = []
1252	if self.G2plotNB.plotList:
1253	self.G2plotNB.clear()
1254	finally:
1255	dlg.Destroy()
1256
1257	def OnFileSave(self, event):
1258	if self.GSASprojectfile:
1259	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1260	G2IO.ProjFileSave(self)
1261	else:
1262	self.OnFileSaveas(event)
1263
1264	def OnFileSaveas(self, event):
1265	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1266	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1267	try:
1268	if dlg.ShowModal() == wx.ID_OK:
1269	self.GSASprojectfile = dlg.GetPath()
1270	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1271	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1272	G2IO.ProjFileSave(self)
1273	self.dirname = dlg.GetDirectory()
1274	finally:
1275	dlg.Destroy()
1276
1277	def ExitMain(self, event):
1278	if self.undofile:
1279	os.remove(self.undofile)
1280	sys.exit()
1281
1282	def OnFileExit(self, event):
1283	if self.dataFrame:
1284	self.dataFrame.Clear()
1285	self.dataFrame.Destroy()
1286	self.Close()
1287
1288	def OnImportPattern(self,event):
1289	dlg = wx.FileDialog(self, 'Choose nonGSAS powder file', '.', '',
1290	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1291	try:
1292	if dlg.ShowModal() == wx.ID_OK:
1293	self.powderfile = dlg.GetPath()
1294	finally:
1295	dlg.Destroy()
1296
1297	def OnImportHKL(self,event):
1298	dlg = wx.FileDialog(self, 'Choose structure factor file', '.', '',
1299	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1300	try:
1301	if dlg.ShowModal() == wx.ID_OK:
1302	self.HKLfile = dlg.GetPath()
1303	finally:
1304	dlg.Destroy()
1305
1306	def OnExportPatterns(self,event):
1307	names = ['All']
1308	exports = []
1309	item, cookie = self.PatternTree.GetFirstChild(self.root)
1310	while item:
1311	name = self.PatternTree.GetItemText(item)
1312	if 'PWDR' in name:
1313	names.append(name)
1314	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1315	if names:
1316	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1317	if dlg.ShowModal() == wx.ID_OK:
1318	sel = dlg.GetSelections()
1319	if sel[0] == 0:
1320	exports = names[1:]
1321	else:
1322	for x in sel:
1323	exports.append(names[x])
1324	dlg.Destroy()
1325	if exports:
1326	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1327	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1328	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1329	try:
1330	if dlg.ShowModal() == wx.ID_OK:
1331	powderfile = dlg.GetPath()
1332	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1333	if 'fxye' in powderfile:
1334	G2IO.powderFxyeSave(self,exports,powderfile)
1335	else: #just xye
1336	G2IO.powderXyeSave(self,exports,powderfile)
1337	finally:
1338	dlg.Destroy()
1339
1340	def OnExportPeakList(self,event):
1341	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1342	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1343	try:
1344	if dlg.ShowModal() == wx.ID_OK:
1345	self.peaklistfile = dlg.GetPath()
1346	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1347	file = open(self.peaklistfile,'w')
1348	item, cookie = self.PatternTree.GetFirstChild(self.root)
1349	while item:
1350	name = self.PatternTree.GetItemText(item)
1351	if 'PWDR' in name:
1352	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1353	while item2:
1354	name2 = self.PatternTree.GetItemText(item2)
1355	if name2 == 'Peak List':
1356	peaks = self.PatternTree.GetItemPyData(item2)
1357	file.write("%s \n" % (name+' Peak List'))
1358	for peak in peaks:
1359	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1360	(peak[0],peak[2],peak[4],peak[6]))
1361	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1362	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1363	file.close()
1364	finally:
1365	dlg.Destroy()
1366
1367	def OnExportHKL(self,event):
1368	event.Skip()
1369
1370	def OnExportPDF(self,event):
1371	#need S(Q) and G(R) to be saved here - probably best from selection?
1372	names = ['All']
1373	exports = []
1374	item, cookie = self.PatternTree.GetFirstChild(self.root)
1375	while item:
1376	name = self.PatternTree.GetItemText(item)
1377	if 'PDF' in name:
1378	names.append(name)
1379	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1380	if names:
1381	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1382	if dlg.ShowModal() == wx.ID_OK:
1383	sel = dlg.GetSelections()
1384	if sel[0] == 0:
1385	exports = names[1:]
1386	else:
1387	for x in sel:
1388	exports.append(names[x])
1389	dlg.Destroy()
1390	if exports:
1391	G2IO.PDFSave(self,exports)
1392
1393	def OnExportPhase(self,event):
1394	event.Skip()
1395
1396	def OnExportCIF(self,event):
1397	event.Skip()
1398
1399	def OnMakePDFs(self,event):
1400	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
1401	TextList = ['All PWDR']
1402	PDFlist = []
1403	Names = []
1404	if self.PatternTree.GetCount():
1405	id, cookie = self.PatternTree.GetFirstChild(self.root)
1406	while id:
1407	name = self.PatternTree.GetItemText(id)
1408	Names.append(name)
1409	if 'PWDR' in name:
1410	TextList.append(name)
1411	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1412	if len(TextList) == 1:
1413	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
1414	return
1415	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
1416	try:
1417	if dlg.ShowModal() == wx.ID_OK:
1418	result = dlg.GetSelections()
1419	for i in result: PDFlist.append(TextList[i])
1420	if 0 in result:
1421	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
1422	for item in PDFlist:
1423	PWDRname = item[4:]
1424	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
1425	Data = {
1426	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
1427	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
1428	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
1429	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
1430	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
1431	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
1432	'Lorch':True,}
1433	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
1434	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
1435	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
1436	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
1437	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
1438	self.ExportPDF.Enable(True)
1439	finally:
1440	dlg.Destroy()
1441
1442	def GetPWDRdatafromTree(self,PWDRname):
1443	''' Returns powder data from GSASII tree
1444	input:
1445	PWDRname = powder histogram name as obtained from GetHistogramNames
1446	return:
1447	PWDRdata = powder data dictionary with:
1448	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
1449	'''
1450	PWDRdata = {}
1451	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
1452	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
1453	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
1454	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
1455	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
1456	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
1457	return PWDRdata
1458
1459	def GetHKLFdatafromTree(self,HKLFname):
1460	''' Returns single crystal data from GSASII tree
1461	input:
1462	HKLFname = single crystal histogram name as obtained from GetHistogramNames
1463	return:
1464	HKLFdata = single crystal data list of reflections: for each reflection:
1465	HKLF = [np.array([h,k,l]),FoSq,sigFoSq,FcSq,Fcp,Fcpp,phase]
1466	'''
1467	HKLFdata = []
1468	while True:
1469	data = self.PatternTree.GetItemPyData(HKLFname)
1470	datum = data[0]
1471	if datum[0] == HKLFname:
1472	HKLFdata = datum[1:][0]
1473	return HKLFdata
1474
1475	def GetUsedHistogramsAndPhasesfromTree(self):
1476	''' Returns all histograms that are found in any phase
1477	and any phase that uses a histogram
1478	return:
1479	Histograms = dictionary of histograms as {name:data,...}
1480	Phases = dictionary of phases that use histograms
1481	'''
1482	phaseData = {}
1483	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1484	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1485	else:
1486	print 'no phases to be refined'
1487	return
1488	if sub:
1489	item, cookie = self.PatternTree.GetFirstChild(sub)
1490	while item:
1491	phaseData[self.PatternTree.GetItemText(item)] = self.PatternTree.GetItemPyData(item)
1492	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1493	Histograms = {}
1494	Phases = {}
1495	pId = 0
1496	hId = 0
1497	for phase in phaseData:
1498	Phase = phaseData[phase]
1499	if Phase['Histograms']:
1500	if phase not in Phases:
1501	Phase['pId'] = pId
1502	pId += 1
1503	Phases[phase] = Phase
1504	for hist in Phase['Histograms']:
1505	if hist not in Histograms:
1506	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
1507	if 'PWDR' in hist[:4]:
1508	Histograms[hist] = self.GetPWDRdatafromTree(item)
1509	elif 'HKLF' in hist[:4]:
1510	Histograms[hist] = self.GetHKLFdatafromTree(item)
1511	#future restraint, etc. histograms here
1512	Histograms[hist]['hId'] = hId
1513	hId += 1
1514	return Histograms,Phases
1515
1516	class ViewParmDialog(wx.Dialog):
1517	def __init__(self,parent,title,parmDict):
1518	wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
1519	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1520	panel = wx.Panel(self,size=(300,430))
1521	parmNames = parmDict.keys()
1522	parmNames.sort()
1523	parmText = ' p:h:Parameter refine? value\n'
1524	for name in parmNames:
1525	parmData = parmDict[name]
1526	try:
1527	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
1528	except TypeError:
1529	pass
1530	parmTable = wx.TextCtrl(panel,-1,parmText,
1531	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(290,400))
1532	mainSizer = wx.BoxSizer(wx.VERTICAL)
1533	mainSizer.Add(parmTable)
1534	panel.SetSizer(mainSizer)
1535
1536	def OnViewLSParms(self,event):
1537	parmDict = {}
1538	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
1539	Natoms,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,Print=False)
1540	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
1541	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
1542	varyList = phaseVary+hapVary+histVary
1543	parmDict.update(phaseDict)
1544	parmDict.update(hapDict)
1545	parmDict.update(histDict)
1546	for parm in parmDict:
1547	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2','Omega','Chi','Phi']:
1548	parmDict[parm] = [parmDict[parm],' ']
1549	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
1550	parmDict[parm] = [parmDict[parm],' ']
1551	elif parm in varyList:
1552	parmDict[parm] = [parmDict[parm],'True']
1553	else:
1554	parmDict[parm] = [parmDict[parm],'False']
1555	parmDict[' Num refined'] = [len(varyList),'']
1556	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
1557	try:
1558	if dlg.ShowModal() == wx.ID_OK:
1559	print 'do something with changes?? - No!'
1560	finally:
1561	dlg.Destroy()
1562
1563	def OnRefine(self,event):
1564	self.OnFileSave(event)
1565	#works - but it'd be better if it could restore plots
1566	dlg = wx.ProgressDialog('Residual','Powder profile Rwp =',101.0,
1567	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
1568	screenSize = wx.ClientDisplayRect()
1569	Size = dlg.GetSize()
1570	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
1571	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
1572	dlg.SetSize(Size)
1573	Rwp = 100.00
1574	try:
1575	Rwp = G2str.Refine(self.GSASprojectfile,dlg)
1576	finally:
1577	dlg.Destroy()
1578	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rwp =%.3f'%(Rwp),wx.OK\|wx.CANCEL)
1579	try:
1580	if dlg.ShowModal() == wx.ID_OK:
1581	Id = 0
1582	self.PatternTree.DeleteChildren(self.root)
1583	if self.HKL: self.HKL = []
1584	if self.G2plotNB.plotList:
1585	self.G2plotNB.clear()
1586	G2IO.ProjFileOpen(self)
1587	item, cookie = self.PatternTree.GetFirstChild(self.root)
1588	while item and not Id:
1589	name = self.PatternTree.GetItemText(item)
1590	if name[:4] in ['PWDR','HKLF']:
1591	Id = item
1592	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1593	if Id:
1594	self.PatternTree.SelectItem(Id)
1595	finally:
1596	dlg.Destroy()
1597
1598	def OnSeqRefine(self,event):
1599	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
1600	if not Id:
1601	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
1602	self.PatternTree.SetItemPyData(Id,{})
1603	self.OnFileSave(event)
1604	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
1605	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
1606	screenSize = wx.ClientDisplayRect()
1607	Size = dlg.GetSize()
1608	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
1609	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
1610	dlg.SetSize(Size)
1611	try:
1612	G2str.SeqRefine(self.GSASprojectfile,dlg)
1613	finally:
1614	dlg.Destroy()
1615	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
1616	try:
1617	if dlg.ShowModal() == wx.ID_OK:
1618	Id = 0
1619	self.PatternTree.DeleteChildren(self.root)
1620	if self.HKL: self.HKL = []
1621	if self.G2plotNB.plotList:
1622	self.G2plotNB.clear()
1623	G2IO.ProjFileOpen(self)
1624	item, cookie = self.PatternTree.GetFirstChild(self.root)
1625	while item and not Id:
1626	name = self.PatternTree.GetItemText(item)
1627	if name[:4] in ['PWDR','HKLF']:
1628	Id = item
1629	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1630	if Id:
1631	self.PatternTree.SelectItem(Id)
1632	finally:
1633	dlg.Destroy()
1634
1635	def ErrorDialog(self,title,message):
1636	dlg = wx.MessageDialog(self, message, title, wx.OK)
1637	try:
1638	result = dlg.ShowModal()
1639	finally:
1640	dlg.Destroy()
1641
1642	class GSASIImain(wx.App):
1643	def OnInit(self):
1644	self.main = GSASII(None)
1645	self.main.Show()
1646	self.SetTopWindow(self.main)
1647	return True
1648
1649	def main():
1650	application = GSASIImain(0)
1651	if wxInspector: wxeye.InspectionTool().Show()
1652
1653	#application.main.OnRefine(None)
1654	application.MainLoop()
1655
1656	if __name__ == '__main__':
1657	main()

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