Context Navigation

source: MPbranch/GSASIImain.py @ 612

Last change on this file since 612 was 507, checked in by toby, 13 years ago
fix function calc to allow for out of sequence finish of 'threads'; other minor fixes
File size: 81.1 KB

Line
1	########### SVN repository information ###################
2	# $Date: 2012-02-24 13:11:44 -0600 (Fri, 24 Feb 2012) $
3	# $Author: vondreele $
4	# $Revision: 493 $
5	# $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIImain.py $
6	# $Id: GSASIImain.py 493 2012-02-24 19:11:44Z vondreele $
7	########### SVN repository information ###################
8
9	import os
10	import os.path as ospath
11	import sys
12	import math
13	import cPickle
14	import time
15	import copy
16	import glob
17	import imp
18	import inspect
19	import numpy as np
20	import scipy as sp
21	import wx
22	import matplotlib as mpl
23	import wx.lib.inspection as wxeye
24
25	# load the GSAS routines
26	import GSASIIpath
27	import GSASIIIO as G2IO
28	import GSASIIgrid as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIpwdGUI as G2pdG
31	import GSASIIspc as G2spc
32	import GSASIIstruct as G2str
33	import GSASIImapvars as G2mv
34	import GSASIIsolve as G2sol
35	import OpenGL as ogl
36
37	#wx inspector - use as needed
38	wxInspector = False
39	if wxInspector: wxeye.InspectionTool().Show()
40
41
42	# useful degree trig functions
43	sind = lambda x: math.sin(x*math.pi/180.)
44	cosd = lambda x: math.cos(x*math.pi/180.)
45	tand = lambda x: math.tan(x*math.pi/180.)
46	asind = lambda x: 180.*math.asin(x)/math.pi
47	acosd = lambda x: 180.*math.acos(x)/math.pi
48	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
49
50	def create(parent):
51	return GSASII(parent)
52
53	[wxID_PATTERNTREE,
54	] = [wx.NewId() for _init_ctrls in range(1)]
55
56	[wxID_FILECLOSE, wxID_FILEEXIT, wxID_FILEOPEN, wxID_FILESAVE, wxID_FILESAVEAS,
57	wxID_REFINE, wxID_SOLVE, wxID_MAKEPDFS, wxID_VIEWLSPARMS, wxID_SEQREFINE,
58	] = [wx.NewId() for _init_coll_File_Items in range(10)]
59
60	[wxID_PWDRREAD,wxID_SNGLREAD,wxID_ADDPHASE,wxID_DELETEPHASE,
61	wxID_DATADELETE,wxID_READPEAKS,wxID_PWDSUM,wxID_IMGREAD,
62	wxID_IMSUM, wxID_DATARENAME,
63	] = [wx.NewId() for _init_coll_Data_Items in range(10)]
64
65	[wxID_IMPORT, wxID_IMPORTPATTERN, wxID_IMPORTHKL
66	#, wxID_IMPORTPHASE,
67	#wxID_IMPORTCIF, wxID_IMPORTPDB,
68	] = [wx.NewId() for _init_coll_Import_Items in range(3)]
69
70	[wxID_EXPORT, wxID_EXPORTPATTERN, wxID_EXPORTHKL, wxID_EXPORTPHASE,
71	wxID_EXPORTCIF, wxID_EXPORTPEAKLIST, wxID_EXPORTPDF,
72	] = [wx.NewId() for _init_coll_Export_Items in range(7)]
73
74	class GSASII(wx.Frame):
75
76	def _init_coll_GSASIIMenu_Menus(self, parent):
77	parent.Append(menu=self.File, title='File')
78	parent.Append(menu=self.Data, title='Data')
79	parent.Append(menu=self.Calculate, title='Calculate')
80	parent.Append(menu=self.Import, title='Import')
81	parent.Append(menu=self.Export, title='Export')
82	parent.Append(menu=G2gd.MyHelp(self,helpType='Data tree'),title='&Help' )
83
84	def _init_coll_File_Items(self, parent):
85	parent.Append(help='Open a gsasii project file (*.gpx)', id=wxID_FILEOPEN,
86	kind=wx.ITEM_NORMAL,text='Open project...')
87	parent.Append(help='Save project to old file', id=wxID_FILESAVE,
88	kind=wx.ITEM_NORMAL,text='Save project')
89	parent.Append(help='Save project to new file', id=wxID_FILESAVEAS,
90	kind=wx.ITEM_NORMAL,text='Save As...')
91	parent.Append(help='Close project, saving is optional', id=wxID_FILECLOSE,
92	kind=wx.ITEM_NORMAL,text='Close project')
93	parent.Append(help='Exit from gsasii', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL,
94	text='Exit')
95	self.Bind(wx.EVT_MENU, self.OnFileOpen, id=wxID_FILEOPEN)
96	self.Bind(wx.EVT_MENU, self.OnFileSave, id=wxID_FILESAVE)
97	self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=wxID_FILESAVEAS)
98	self.Bind(wx.EVT_MENU, self.OnFileClose, id=wxID_FILECLOSE)
99	self.Bind(wx.EVT_MENU, self.OnFileExit, id=wxID_FILEEXIT)
100
101	def _init_coll_Data_Items(self,parent):
102	parent.Append(help='', id=wxID_PWDRREAD, kind=wx.ITEM_NORMAL,
103	text='Read powder data...')
104	parent.Append(help='',id=wxID_IMGREAD, kind=wx.ITEM_NORMAL,
105	text='Read image data...')
106	parent.Append(help='',id=wxID_READPEAKS, kind=wx.ITEM_NORMAL,
107	text='Read Powder Pattern Peaks...')
108	parent.Append(help='', id=wxID_SNGLREAD, kind=wx.ITEM_NORMAL,
109	text='Read single crystal data...')
110	parent.Append(help='', id=wxID_PWDSUM, kind=wx.ITEM_NORMAL,
111	text='Sum powder data')
112	parent.Append(help='',id=wxID_IMSUM, kind=wx.ITEM_NORMAL,
113	text='Sum image data')
114	parent.Append(help='', id=wxID_ADDPHASE, kind=wx.ITEM_NORMAL,
115	text='Add phase')
116	parent.Append(help='', id=wxID_DELETEPHASE, kind=wx.ITEM_NORMAL,
117	text='Delete phase')
118	parent.Append(help='', id=wxID_DATARENAME, kind=wx.ITEM_NORMAL,
119	text='Rename data')
120	parent.Append(help='', id=wxID_DATADELETE, kind=wx.ITEM_NORMAL,
121	text='Delete data')
122	self.Bind(wx.EVT_MENU, self.OnPwdrRead, id=wxID_PWDRREAD)
123	self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=wxID_PWDSUM)
124	self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=wxID_READPEAKS)
125	self.Bind(wx.EVT_MENU, self.OnImageRead, id=wxID_IMGREAD)
126	self.Bind(wx.EVT_MENU, self.OnImageSum, id=wxID_IMSUM)
127	self.Bind(wx.EVT_MENU, self.OnSnglRead, id=wxID_SNGLREAD)
128	self.Bind(wx.EVT_MENU, self.OnAddPhase, id=wxID_ADDPHASE)
129	self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=wxID_DELETEPHASE)
130	self.Bind(wx.EVT_MENU, self.OnRenameData, id=wxID_DATARENAME)
131	self.Bind(wx.EVT_MENU, self.OnDataDelete, id=wxID_DATADELETE)
132
133	def _init_coll_Calculate_Items(self,parent):
134	self.MakePDF = parent.Append(help='Make new PDFs from selected powder patterns',
135	id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs')
136	self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS)
137	self.ViewLSParms = parent.Append(help='View least squares parameters',
138	id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms')
139	self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS)
140	self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL,
141	text='Refine')
142	self.Refine.Enable(False)
143	self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE)
144	self.SeqRefine = parent.Append(help='', id=wxID_SEQREFINE, kind=wx.ITEM_NORMAL,
145	text='Sequental refine')
146	self.SeqRefine.Enable(False)
147	self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=wxID_SEQREFINE)
148	self.Solve = parent.Append(help='', id=wxID_SOLVE, kind=wx.ITEM_NORMAL,
149	text='Solve')
150	self.Solve.Enable(False)
151	self.Bind(wx.EVT_MENU, self.OnSolve, id=wxID_SOLVE)
152
153	def _init_Import_Phase(self,parent):
154	'''import all the G2importphase*.py files that are found in the
155	path and configure the Import Phase menus accordingly
156	'''
157
158	path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file
159	pathlist = sys.path[:]
160	if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2)
161	filelist = []
162	for path in pathlist:
163	for filename in glob.iglob(os.path.join(path, "G2importphase*.py")):
164	filelist.append(filename)
165	#print 'found',filename
166	filelist = sorted(list(set(filelist))) # remove duplicates
167	self.ImportPhaseReaderlist = []
168	for filename in filelist:
169	path,rootname = os.path.split(filename)
170	pkg = os.path.splitext(rootname)[0]
171	try:
172	fp = None
173	fp, fppath,desc = imp.find_module(pkg,[path,])
174	pkg = imp.load_module(pkg,fp,fppath,desc)
175	for clss in inspect.getmembers(pkg): # find classes defined in package
176	if clss[0].startswith('_'): continue
177	if inspect.isclass(clss[1]):
178	# check if we have the required methods
179	for m in 'Reader','ExtensionValidator','ContentsValidator':
180	if not hasattr(clss[1],m): break
181	if not callable(getattr(clss[1],m)): break
182	else:
183	reader = clss[1]() # create a phase import instance
184	self.ImportPhaseReaderlist.append(reader)
185	except AttributeError:
186	print 'Import_Phase: Attribute Error',filename
187	pass
188	except ImportError:
189	print 'Import_Phase: Error importing file',filename
190	pass
191	finally:
192	if fp: fp.close()
193	item = parent.Append(wx.ID_ANY, help='Import phase data',
194	kind=wx.ITEM_NORMAL,text='Import Phase (generic)...')
195	self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId())
196	submenu = wx.Menu()
197	item = parent.AppendMenu(wx.ID_ANY, 'Import Phase (specific)',
198	submenu,
199	help='Import phase data')
200	self.PhaseImportMenuId = {}
201	for reader in self.ImportPhaseReaderlist:
202	item = submenu.Append(wx.ID_ANY,
203	help='Import specific format phase data',
204	kind=wx.ITEM_NORMAL,
205	text='Import Phase '+reader.formatName+'...')
206	self.PhaseImportMenuId[item.GetId()] = reader
207	self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId())
208
209	def OnImportPhaseGeneric(self,event):
210	# find out which format was requested
211	reader = self.PhaseImportMenuId.get(event.GetId())
212	if reader is None:
213	#print "use all formats"
214	readerlist = self.ImportPhaseReaderlist
215	choices = "any file (.)\|."
216	extdict = {}
217	# compile a list of allowed extensions
218	for rd in readerlist:
219	fmt = rd.formatName
220	for extn in rd.extensionlist:
221	if not extdict.get(extn): extdict[extn] = []
222	extdict[extn] += [fmt,]
223	for extn in sorted(extdict.keys(),
224	cmp=lambda x,y: cmp(x.lower(), y.lower())):
225	fmt = ''
226	for f in extdict[extn]:
227	if fmt != "": fmt += ', '
228	fmt += f
229	choices += "\|" + fmt + " file (" + extn + ")\|" + extn
230	else:
231	readerlist = [reader,]
232	# compile a list of allowed extensions
233	choices = reader.formatName + " file ("
234	w = ""
235	for extn in reader.extensionlist:
236	if w != "": w += ";"
237	w += "*" + extn
238	choices += w + ")\|" + w
239	if not reader.strictExtension:
240	choices += "\|any file (.)\|."
241	# get the file
242	dlg = wx.FileDialog(
243	self, message="Choose phase input file",
244	#defaultDir=os.getcwd(),
245	defaultFile="",
246	wildcard=choices,
247	style=wx.OPEN \| wx.CHANGE_DIR
248	)
249	try:
250	if dlg.ShowModal() == wx.ID_OK:
251	file = dlg.GetPath()
252	else: # cancel was pressed
253	return
254	finally:
255	dlg.Destroy()
256	# set what formats are compatible with this file
257	primaryReaders = []
258	secondaryReaders = []
259	for reader in readerlist:
260	flag = reader.ExtensionValidator(file)
261	if flag is None:
262	secondaryReaders.append(reader)
263	elif flag:
264	primaryReaders.append(reader)
265	if len(secondaryReaders) + len(primaryReaders) == 0:
266	self.ErrorDialog('No matching format for file '+file,'No Format')
267	return
268
269	fp = None
270	try:
271	fp = open(file,'r')
272	# try the file first with Readers that specify the
273	# files extension and later with ones that allow it
274	for rd in primaryReaders+secondaryReaders:
275	if not rd.ContentsValidator(fp):
276	continue # rejected on cursory check
277	#flag = rd.Reader(file,fp,self)
278	try:
279	flag = rd.Reader(file,fp,self)
280	except:
281	self.ErrorDialog('Error reading file '+file
282	+' with format '+ rd.formatName,
283	'Read Error')
284	continue
285	if not flag: continue
286	dlg = wx.TextEntryDialog( # allow editing of phase name
287	self, 'Enter the name for the new phase',
288	'Edit phase name', rd.Phase['General']['Name'],
289	style=wx.OK)
290	#dlg.SetValue("Python is the best!")
291	dlg.CenterOnParent()
292	if dlg.ShowModal() == wx.ID_OK:
293	rd.Phase['General']['Name'] = dlg.GetValue()
294	dlg.Destroy()
295	PhaseName = rd.Phase['General']['Name']
296	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
297	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
298	else:
299	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
300	psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
301	self.PatternTree.SetItemPyData(psub,rd.Phase)
302	self.PatternTree.Expand(self.root) # make sure phases are seen
303	self.PatternTree.Expand(sub)
304	self.PatternTree.Expand(psub)
305	return # success
306	except:
307	self.ErrorDialog('Error on open of file '+file,'Open Error')
308	finally:
309	if fp: fp.close()
310
311	return
312
313
314	def _init_coll_Import_Items(self,parent):
315	self.ImportPattern = parent.Append(help='',id=wxID_IMPORTPATTERN, kind=wx.ITEM_NORMAL,
316	text='Import Powder Pattern...')
317	self.ImportHKL = parent.Append(help='',id=wxID_IMPORTHKL, kind=wx.ITEM_NORMAL,
318	text='Import HKLs...')
319	self.Bind(wx.EVT_MENU, self.OnImportPattern, id=wxID_IMPORTPATTERN)
320	self.Bind(wx.EVT_MENU, self.OnImportHKL, id=wxID_IMPORTHKL)
321
322	def _init_coll_Export_Items(self,parent):
323	self.ExportPattern = parent.Append(help='Select PWDR item to enable',id=wxID_EXPORTPATTERN, kind=wx.ITEM_NORMAL,
324	text='Export Powder Patterns...')
325	self.ExportPeakList = parent.Append(help='',id=wxID_EXPORTPEAKLIST, kind=wx.ITEM_NORMAL,
326	text='Export All Peak Lists...')
327	self.ExportHKL = parent.Append(help='',id=wxID_EXPORTHKL, kind=wx.ITEM_NORMAL,
328	text='Export HKLs...')
329	self.ExportPDF = parent.Append(help='Select PDF item to enable',id=wxID_EXPORTPDF, kind=wx.ITEM_NORMAL,
330	text='Export PDF...')
331	self.ExportPhase = parent.Append(help='',id=wxID_EXPORTPHASE, kind=wx.ITEM_NORMAL,
332	text='Export Phase...')
333	self.ExportCIF = parent.Append(help='',id=wxID_EXPORTCIF, kind=wx.ITEM_NORMAL,
334	text='Export CIF...')
335	self.ExportPattern.Enable(False)
336	self.ExportPeakList.Enable(True)
337	self.ExportHKL.Enable(False)
338	self.ExportPDF.Enable(False)
339	self.ExportPhase.Enable(False)
340	self.ExportCIF.Enable(False)
341	self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=wxID_EXPORTPATTERN)
342	self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=wxID_EXPORTPEAKLIST)
343	self.Bind(wx.EVT_MENU, self.OnExportHKL, id=wxID_EXPORTHKL)
344	self.Bind(wx.EVT_MENU, self.OnExportPDF, id=wxID_EXPORTPDF)
345	self.Bind(wx.EVT_MENU, self.OnExportPhase, id=wxID_EXPORTPHASE)
346	self.Bind(wx.EVT_MENU, self.OnExportCIF, id=wxID_EXPORTCIF)
347
348	def _init_utils(self):
349	self.GSASIIMenu = wx.MenuBar()
350	self.File = wx.Menu(title='')
351	self.Data = wx.Menu(title='')
352	self.Calculate = wx.Menu(title='')
353	self.Import = wx.Menu(title='')
354	self.Export = wx.Menu(title='')
355
356	self._init_coll_GSASIIMenu_Menus(self.GSASIIMenu)
357	self._init_coll_File_Items(self.File)
358	self._init_coll_Data_Items(self.Data)
359	self._init_coll_Calculate_Items(self.Calculate)
360	self._init_Import_Phase(self.Import)
361	self._init_coll_Import_Items(self.Import)
362	self._init_coll_Export_Items(self.Export)
363
364	def _init_ctrls(self, parent):
365	wx.Frame.__init__(self, name='GSASII', parent=parent,
366	size=wx.Size(300, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
367	clientSize = wx.ClientDisplayRect()
368	Size = self.GetSize()
369	xPos = clientSize[2]-Size[0]
370	self.SetPosition(wx.Point(xPos,clientSize[1]))
371	self._init_utils()
372	self.SetMenuBar(self.GSASIIMenu)
373	self.Bind(wx.EVT_SIZE, self.OnSize)
374	self.CreateStatusBar()
375	self.mainPanel = wx.Panel(self,-1)
376
377	self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE,
378	parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE )
379	self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED,
380	self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE)
381	self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED,
382	self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE)
383	self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED,
384	self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE)
385	self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM,
386	self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE)
387	self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
388	self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
389	self.root = self.PatternTree.AddRoot('Loaded Data: ')
390
391	plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \
392	style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX)
393	self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame)
394	plotFrame.Show()
395
396	self.dataDisplay = None
397
398	def __init__(self, parent):
399	self._init_ctrls(parent)
400	self.Bind(wx.EVT_CLOSE, self.ExitMain)
401	# various defaults
402	self.oldFocus = None
403	self.GSASprojectfile = ''
404	self.dirname = ospath.expanduser('~') #start in the users home directory by default; may be meaningless
405	self.undofile = ''
406	self.TreeItemDelete = False
407	self.Offset = [0.0,0.0]
408	self.delOffset = .02
409	self.refOffset = -100.0
410	self.refDelt = .01
411	self.Weight = False
412	self.IparmName = ''
413	self.IfPlot = False
414	self.PatternId = 0
415	self.PickId = 0
416	self.PeakTable = []
417	self.LimitsTable = []
418	self.HKL = []
419	self.Lines = []
420	self.itemPicked = None
421	self.dataFrame = None
422	self.Interpolate = 'nearest'
423	self.ContourColor = 'Paired'
424	self.VcovColor = 'RdYlGn'
425	self.Projection = 'equal area'
426	self.logPlot = False
427	self.qPlot = False
428	self.Contour = False
429	self.Legend = False
430	self.SinglePlot = False
431	self.plotView = 0
432	self.Image = 0
433	self.oldImagefile = ''
434	self.Integrate = 0
435	self.Pwdr = False
436	self.imageDefault = {}
437	self.Sngl = 0
438	self.ifGetRing = False
439	self.setPoly = False
440	arg = sys.argv
441	if len(arg) > 1:
442	self.GSASprojectfile = arg[1]
443	self.dirname = ospath.dirname(arg[1])
444	if self.dirname != '': os.chdir(self.dirname)
445	G2IO.ProjFileOpen(self)
446	self.PatternTree.Expand(self.root)
447	self.Refine.Enable(True)
448	self.SeqRefine.Enable(True)
449	self.Solve.Enable(True)
450
451	def OnSize(self,event):
452	w,h = self.GetClientSizeTuple()
453	self.mainPanel.SetSize(wx.Size(w,h))
454	self.PatternTree.SetSize(wx.Size(w,h))
455
456	def OnPatternTreeSelChanged(self, event):
457	if self.TreeItemDelete:
458	self.TreeItemDelete = False
459	else:
460	pltNum = self.G2plotNB.nb.GetSelection()
461	if pltNum >= 0: #to avoid the startup with no plot!
462	pltPage = self.G2plotNB.nb.GetPage(pltNum)
463	pltPlot = pltPage.figure
464	item = event.GetItem()
465	G2gd.MovePatternTreeToGrid(self,item)
466	if self.oldFocus:
467	self.oldFocus.SetFocus()
468
469	def OnPatternTreeItemCollapsed(self, event):
470	event.Skip()
471
472	def OnPatternTreeItemExpanded(self, event):
473	event.Skip()
474
475	def OnPatternTreeItemDelete(self, event):
476	self.TreeItemDelete = True
477
478	def OnPatternTreeItemActivated(self, event):
479	event.Skip()
480
481	def OnPatternTreeKeyDown(self,event):
482	key = event.GetKeyCode()
483	item = self.PickId
484	if type(item) is int: return # is this the toplevel in tree?
485	if key == wx.WXK_UP:
486	self.oldFocus = wx.Window.FindFocus()
487	self.PatternTree.GetPrevSibling(item)
488	elif key == wx.WXK_DOWN:
489	self.oldFocus = wx.Window.FindFocus()
490	self.PatternTree.GetNextSibling(item)
491
492	def OnPwdrRead(self, event):
493	self.CheckNotebook()
494	dlg = wx.FileDialog(self, 'Choose files', '.', '',
495	'GSAS fxye files (.fxye)\|.fxye\|GSAS fxy files (.fxy)\|.fxy\|Topas xye files (.xye)\|.xye\|All files (.)\|.',
496	wx.OPEN \| wx.MULTIPLE \| wx.CHANGE_DIR)
497	try:
498	if dlg.ShowModal() == wx.ID_OK:
499	filenames = dlg.GetPaths()
500	filenames.sort()
501	for filename in filenames:
502	Data,Iparm,Comments,Temperature = G2IO.SelectPowderData(self, filename) #Data: list of tuples (filename,Pos,Bank)
503	if not Data: #if Data rejected by user - go to next one
504	continue
505	DataType = Iparm['INS HTYPE '] #expect only 4 char string
506	DataType = DataType.strip()[0:3] #just 1st 3 chars
507	wx.BeginBusyCursor()
508	Sample = G2pdG.SetDefaultSample()
509	Sample['Temperature'] = Temperature
510	try:
511	for Item in Data:
512	vals = Item[2].split() #split up the BANK record
513	Id = self.PatternTree.AppendItem(parent=self.root,text='PWDR '+ospath.basename(Item[0])+': '+vals[0]+vals[1])
514	data = G2IO.GetPowderData(filename,Item[1],Item[2],DataType)
515	self.PatternTree.SetItemPyData(Id,[Item,data])
516	'''
517	Each tree item data is a list with:
518	Item: the (filename,Pos,Bank) tuple
519	data: (x,y,w,yc,yb,yd) list of np.arrays from GetPowderData
520	'''
521
522	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
523	Tmin = min(data[0])
524	Tmax = max(data[0])
525	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[(Tmin,Tmax),[Tmin,Tmax]])
526	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
527	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
528
529	data = [DataType,]
530	if 'C' in DataType:
531	s = Iparm['INS 1 ICONS']
532	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
533	if not v[1]:
534	names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
535	v = (v[0],v[2],v[4])
536	codes = [0,0,0,0]
537	else:
538	names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth']
539	codes = [0,0,0,0,0,0]
540	data.extend(v)
541	v1 = Iparm['INS 1PRCF1 '].split()
542	v = Iparm['INS 1PRCF11'].split()
543	data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here
544	try:
545	azm = float(Iparm['INS 1DETAZM'])
546	except KeyError: #not in this Iparm file
547	azm = 0.0
548	v = Iparm['INS 1PRCF12'].split()
549	if v1[0] == 3:
550	data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth
551	else:
552	data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file
553	codes.extend([0,0,0,0,0,0,0])
554	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
555	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
556	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
557	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
558	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
559	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
560	self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits')
561	finally:
562	wx.EndBusyCursor()
563	self.PatternTree.Expand(Id)
564	self.PatternTree.SelectItem(Id)
565
566	finally:
567	dlg.Destroy()
568
569	def OnReadPowderPeaks(self,event):
570	Cuka = 1.54052
571	self.CheckNotebook()
572	dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '',
573	'peak files (.txt)\|.txt\|All files (.)\|.',wx.OPEN\|wx.CHANGE_DIR)
574	try:
575	if dlg.ShowModal() == wx.ID_OK:
576	self.HKL = []
577	self.powderfile = dlg.GetPath()
578	comments,peaks = G2IO.GetPowderPeaks(self.powderfile)
579	Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+ospath.basename(self.powderfile))
580	data = ['PKS',Cuka,0.0]
581	names = ['Type','Lam','Zero']
582	codes = [0,0]
583	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names])
584	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments)
585	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks)
586	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
587	self.PatternTree.Expand(Id)
588	self.PatternTree.SelectItem(Id)
589	finally:
590	dlg.Destroy()
591
592	def OnImageRead(self,event):
593	self.CheckNotebook()
594	dlg = wx.FileDialog(self, 'Choose image files', '.', '',\
595	'Any image file (.tif;.tiff;.mar;.avg;.sum;.img;.G2img)\
596	\|.tif;.tiff;.mar;.avg;.sum;.img;.G2img\|\
597	Any detector tif (.tif;.tiff)\|.tif;.tiff\|\
598	MAR file (.mar)\|.mar\|\
599	GE Image (.avg;.sum)\|.avg;.sum\|\
600	ADSC Image (.img)\|.img\|\
601	GSAS-II Image (.G2img)\|.G2img\|\
602	All files (.)\|.',
603	wx.OPEN \| wx.MULTIPLE\|wx.CHANGE_DIR)
604	try:
605	if dlg.ShowModal() == wx.ID_OK:
606	imagefiles = dlg.GetPaths()
607	imagefiles.sort()
608	for imagefile in imagefiles:
609	Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile)
610	if Comments:
611	Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+ospath.basename(imagefile))
612	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
613	Imax = np.amax(Image)
614	Imin = max(0.0,np.amin(Image)) #force positive
615	if self.imageDefault:
616	Data = copy.copy(self.imageDefault)
617	Data['showLines'] = True
618	Data['ring'] = []
619	Data['rings'] = []
620	Data['cutoff'] = 10
621	Data['pixLimit'] = 20
622	Data['edgemin'] = 100000000
623	Data['calibdmin'] = 0.5
624	Data['calibskip'] = 0
625	Data['ellipses'] = []
626	Data['calibrant'] = ''
627	else:
628	Data['type'] = 'PWDR'
629	Data['color'] = 'binary'
630	Data['tilt'] = 0.0
631	Data['rotation'] = 0.0
632	Data['showLines'] = False
633	Data['ring'] = []
634	Data['rings'] = []
635	Data['cutoff'] = 10
636	Data['pixLimit'] = 20
637	Data['calibdmin'] = 0.5
638	Data['calibskip'] = 0
639	Data['edgemin'] = 100000000
640	Data['ellipses'] = []
641	Data['calibrant'] = ''
642	Data['IOtth'] = [2.0,5.0]
643	Data['LRazimuth'] = [-135,-45]
644	Data['azmthOff'] = 0.0
645	Data['outChannels'] = 2500
646	Data['outAzimuths'] = 1
647	Data['fullIntegrate'] = False
648	Data['setRings'] = False
649	Data['background image'] = ['',1.0]
650	Data['setDefault'] = False
651	Data['range'] = [(Imin,Imax),[Imin,Imax]]
652	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
653	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
654	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
655	self.PatternTree.SetItemPyData(Id,[Npix,imagefile])
656	self.PickId = Id
657	self.Image = Id
658	self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one
659	finally:
660	dlg.Destroy()
661
662	def OnSnglRead(self,event):
663	self.CheckNotebook()
664	dlg = wx.FileDialog(self, 'Choose file', '.', '',
665	'hkl files (.hkl)\|.hkl\|All files (.)\|.',
666	wx.OPEN\|wx.CHANGE_DIR)
667	try:
668	if dlg.ShowModal() == wx.ID_OK:
669	filename = dlg.GetPath()
670	wx.BeginBusyCursor()
671	try:
672	Data = {}
673	names = ['Type','Lam']
674	HKLref,HKLmin,HKLmax,FoMax,ifFc = G2IO.GetHKLData(filename)
675	Id = self.PatternTree.AppendItem(parent=self.root,text='HKLF '+ospath.basename(filename))
676	self.PatternTree.SetItemPyData(Id,HKLref)
677	Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
678	data = ['SXC',1.5428,]
679	self.PatternTree.SetItemPyData(Sub,[tuple(data),data,names])
680	Data['Type'] = 'Fosq'
681	Data['ifFc'] = ifFc
682	Data['HKLmax'] = HKLmax
683	Data['HKLmin'] = HKLmin
684	Data['FoMax'] = FoMax
685	Data['Zone'] = '001'
686	Data['Layer'] = 0
687	Data['Scale'] = 1.0
688	Data['log-lin'] = 'lin'
689	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),Data)
690	self.PatternTree.SelectItem(Id)
691	self.PatternTree.Expand(Id)
692	self.Sngl = Id
693	finally:
694	wx.EndBusyCursor()
695	finally:
696	dlg.Destroy()
697
698	def CheckNotebook(self):
699	if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'):
700	sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook')
701	self.PatternTree.SetItemPyData(sub,[''])
702	if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'):
703	sub = self.PatternTree.AppendItem(parent=self.root,text='Controls')
704	self.PatternTree.SetItemPyData(sub,{})
705	if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'):
706	sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance')
707	self.PatternTree.SetItemPyData(sub,{})
708	if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'):
709	sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints')
710	self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]})
711	if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'):
712	sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints')
713	self.PatternTree.SetItemPyData(sub,{})
714
715
716	class CopyDialog(wx.Dialog):
717	def __init__(self,parent,title,text,data):
718	wx.Dialog.__init__(self,parent,-1,title,
719	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
720	self.data = data
721	panel = wx.Panel(self)
722	mainSizer = wx.BoxSizer(wx.VERTICAL)
723	topLabl = wx.StaticText(panel,-1,text)
724	mainSizer.Add((10,10),1)
725	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
726	mainSizer.Add((10,10),1)
727	ncols = len(data)/40+1
728	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2)
729	for id,item in enumerate(self.data):
730	ckbox = wx.CheckBox(panel,id,item[1])
731	ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange)
732	dataGridSizer.Add(ckbox,0,wx.LEFT,10)
733	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
734	OkBtn = wx.Button(panel,-1,"Ok")
735	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
736	cancelBtn = wx.Button(panel,-1,"Cancel")
737	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
738	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
739	btnSizer.Add((20,20),1)
740	btnSizer.Add(OkBtn)
741	btnSizer.Add((20,20),1)
742	btnSizer.Add(cancelBtn)
743	btnSizer.Add((20,20),1)
744
745	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
746	panel.SetSizer(mainSizer)
747	panel.Fit()
748	self.Fit()
749
750	def OnCopyChange(self,event):
751	id = event.GetId()
752	self.data[id][0] = self.FindWindowById(id).GetValue()
753
754	def OnOk(self,event):
755	parent = self.GetParent()
756	parent.Raise()
757	self.EndModal(wx.ID_OK)
758	self.Destroy()
759
760	def OnCancel(self,event):
761	parent = self.GetParent()
762	parent.Raise()
763	self.EndModal(wx.ID_CANCEL)
764	self.Destroy()
765
766	def GetData(self):
767	return self.data
768
769	class SumDialog(wx.Dialog):
770	def __init__(self,parent,title,text,dataType,data):
771	wx.Dialog.__init__(self,parent,-1,title,
772	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
773	self.data = data
774	panel = wx.Panel(self)
775	mainSizer = wx.BoxSizer(wx.VERTICAL)
776	topLabl = wx.StaticText(panel,-1,text)
777	mainSizer.Add((10,10),1)
778	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
779	mainSizer.Add((10,10),1)
780	dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2)
781	for id,item in enumerate(self.data[:-1]):
782	name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20))
783	name.SetEditable(False)
784	scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER)
785	scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange)
786	scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange)
787	dataGridSizer.Add(scale,0,wx.LEFT,10)
788	dataGridSizer.Add(name,0,wx.RIGHT,10)
789	if dataType:
790	dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \
791	wx.LEFT\|wx.TOP\|wx.ALIGN_CENTER_VERTICAL,10)
792	self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER)
793	self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange)
794	self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange)
795	dataGridSizer.Add(self.name,0,wx.RIGHT\|wx.TOP,10)
796	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
797	OkBtn = wx.Button(panel,-1,"Ok")
798	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
799	cancelBtn = wx.Button(panel,-1,"Cancel")
800	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
801	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
802	btnSizer.Add((20,20),1)
803	btnSizer.Add(OkBtn)
804	btnSizer.Add((20,20),1)
805	btnSizer.Add(cancelBtn)
806	btnSizer.Add((20,20),1)
807
808	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
809	panel.SetSizer(mainSizer)
810	panel.Fit()
811	self.Fit()
812
813	def OnNameChange(self,event):
814	self.data[-1] = self.name.GetValue()
815
816	def OnScaleChange(self,event):
817	id = event.GetId()
818	value = self.FindWindowById(id).GetValue()
819	try:
820	self.data[id][0] = float(value)
821	self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0]))
822	except ValueError:
823	if value and '-' not in value[0]:
824	print 'bad input - numbers only'
825	self.FindWindowById(id).SetValue('0.000')
826
827	def OnOk(self,event):
828	parent = self.GetParent()
829	parent.Raise()
830	self.EndModal(wx.ID_OK)
831	self.Destroy()
832
833	def OnCancel(self,event):
834	parent = self.GetParent()
835	parent.Raise()
836	self.EndModal(wx.ID_CANCEL)
837	self.Destroy()
838
839	def GetData(self):
840	return self.data
841
842	def OnPwdrSum(self,event):
843	TextList = []
844	DataList = []
845	SumList = []
846	Names = []
847	Inst = []
848	SumItemList = []
849	Comments = ['Sum equals: \n']
850	if self.PatternTree.GetCount():
851	item, cookie = self.PatternTree.GetFirstChild(self.root)
852	while item:
853	name = self.PatternTree.GetItemText(item)
854	Names.append(name)
855	if 'PWDR' in name:
856	TextList.append([0.0,name])
857	DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd)
858	if not Inst:
859	Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters'))
860	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
861	if len(TextList) < 2:
862	self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern')
863	return
864	TextList.append('default_sum_name')
865	dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList)
866	try:
867	if dlg.ShowModal() == wx.ID_OK:
868	lenX = 0
869	Xminmax = [0,0]
870	Xsum = []
871	Ysum = []
872	Vsum = []
873	result = dlg.GetData()
874	for i,item in enumerate(result[:-1]):
875	scale,name = item
876	data = DataList[i]
877	if scale:
878	Comments.append("%10.3f %s" % (scale,' * '+name))
879	x,y,w,yc,yb,yd = data #numpy arrays!
880	v = 1./w
881	if lenX:
882	if lenX != len(x):
883	self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \
884	'\nExpected:'+str(lenX)+ \
885	'\nFound: '+str(len(x))+'\nfor '+name)
886	return
887	else:
888	lenX = len(x)
889	if Xminmax[1]:
890	if Xminmax != [x[0],x[-1]]:
891	self.ErrorDialog('Data range error','Data to be summed must span same range'+ \
892	'\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \
893	'\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
894	return
895	else:
896	for j,yi in enumerate(y):
897	Ysum[j] += scale*yi
898	Vsum[j] += abs(scale)*v[j]
899	else:
900	Xminmax = [x[0],x[-1]]
901	YCsum = YBsum = YDsum = [0.0 for i in range(lenX)]
902	for j,yi in enumerate(y):
903	Xsum.append(x[j])
904	Ysum.append(scale*yi)
905	Vsum.append(abs(scale*v[j]))
906	Wsum = 1./np.array(Vsum)
907	outname = 'PWDR '+result[-1]
908	Id = 0
909	if outname in Names:
910	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
911	try:
912	if dlg2.ShowModal() == wx.ID_OK:
913	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
914	self.PatternTree.Delete(Id)
915	finally:
916	dlg2.Destroy()
917	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
918	if Id:
919	Sample = G2pdG.SetDefaultSample()
920	self.PatternTree.SetItemPyData(Id,[[''],[np.array(Xsum),np.array(Ysum),np.array(Wsum),
921	np.array(YCsum),np.array(YBsum),np.array(YDsum)]])
922	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
923	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
924	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
925	{'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
926	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
927	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample)
928	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[])
929	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[])
930	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[])
931	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
932	self.PatternTree.SelectItem(Id)
933	self.PatternTree.Expand(Id)
934
935	finally:
936	dlg.Destroy()
937
938	def OnImageSum(self,event):
939	TextList = []
940	DataList = []
941	SumList = []
942	Names = []
943	Inst = []
944	SumItemList = []
945	Comments = ['Sum equals: \n']
946	if self.PatternTree.GetCount():
947	item, cookie = self.PatternTree.GetFirstChild(self.root)
948	while item:
949	name = self.PatternTree.GetItemText(item)
950	Names.append(name)
951	if 'IMG' in name:
952	TextList.append([0.0,name])
953	DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image
954	Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls'))
955	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
956	if len(TextList) < 2:
957	self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern')
958	return
959	TextList.append('default_sum_name')
960	dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList)
961	try:
962	if dlg.ShowModal() == wx.ID_OK:
963	imSize = 0
964	result = dlg.GetData()
965	First = True
966	Found = False
967	for i,item in enumerate(result[:-1]):
968	scale,name = item
969	data = DataList[i]
970	if scale:
971	Found = True
972	Comments.append("%10.3f %s" % (scale,' * '+name))
973	Npix,imagefile = data
974	image = G2IO.GetImageData(self,imagefile,imageOnly=True)
975	if First:
976	newImage = np.zeros_like(image)
977	First = False
978	if imSize:
979	if imSize != Npix:
980	self.ErrorDialog('Image size error','Images to be summed must be same size'+ \
981	'\nExpected:'+str(imSize)+ \
982	'\nFound: '+str(Npix)+'\nfor '+name)
983	return
984	newImage = newImage+scale*image
985	else:
986	imSize = Npix
987	newImage = newImage+scale*image
988	del(image)
989	if not Found:
990	self.ErrorDialog('Image sum error','No nonzero image multipliers found')
991	return
992
993	newImage = np.asfarray(newImage,dtype=np.float32)
994	outname = 'IMG '+result[-1]
995	Id = 0
996	if outname in Names:
997	dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK\|wx.CANCEL)
998	try:
999	if dlg2.ShowModal() == wx.ID_OK:
1000	Id = G2gd.GetPatternTreeItemId(self,self.root,name)
1001	finally:
1002	dlg2.Destroy()
1003	else:
1004	Id = self.PatternTree.AppendItem(parent=self.root,text=outname)
1005	if Id:
1006	dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '',
1007	'G2img files (.G2img)\|.G2img',
1008	wx.SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1009	if dlg.ShowModal() == wx.ID_OK:
1010	newimagefile = dlg.GetPath()
1011	newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile)
1012	G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage)
1013	Imax = np.amax(newImage)
1014	Imin = np.amin(newImage)
1015	newImage = []
1016	self.PatternTree.SetItemPyData(Id,[imSize,newimagefile])
1017	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)
1018	del(newImage)
1019	if self.imageDefault:
1020	Data = copy.copy(self.imageDefault)
1021	Data['showLines'] = True
1022	Data['ring'] = []
1023	Data['rings'] = []
1024	Data['cutoff'] = 10
1025	Data['pixLimit'] = 20
1026	Data['ellipses'] = []
1027	Data['calibrant'] = ''
1028	Data['range'] = [(Imin,Imax),[Imin,Imax]]
1029	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data)
1030	Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]}
1031	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks)
1032	self.PatternTree.SelectItem(Id)
1033	self.PatternTree.Expand(Id)
1034	self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname)
1035	self.Image = self.PickId
1036	finally:
1037	dlg.Destroy()
1038
1039	def OnAddPhase(self,event):
1040	if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1041	sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
1042	else:
1043	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1044	PhaseName = ''
1045	dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase',
1046	style=wx.OK)
1047	if dlg.ShowModal() == wx.ID_OK:
1048	PhaseName = dlg.GetValue()
1049	dlg.Destroy()
1050	sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
1051	E,SGData = G2spc.SpcGroup('P 1')
1052	self.PatternTree.SetItemPyData(sub, {
1053	'General':{
1054	'Name':PhaseName,
1055	'Type':'nuclear',
1056	'SGData':SGData,
1057	'Cell':[False,10.,10.,10.,90.,90.,90,1000.],
1058	'Pawley dmin':1.0,
1059	'Data plot type':'Mustrain',
1060	'SH Texture':{
1061	'Order':0,
1062	'Model':'cylindrical',
1063	'Sample omega':[False,0.0],
1064	'Sample chi':[False,0.0],
1065	'Sample phi':[False,0.0],
1066	'SH Coeff':[False,{}],
1067	'SHShow':False,
1068	'PFhkl':[0,0,1],
1069	'PFxyz':[0,0,1],
1070	'PlotType':'Pole figure'}},
1071	'Atoms':[],
1072	'Drawing':{},
1073	'Histograms':{},
1074	'Pawley ref':[],
1075	'Models':{},
1076	})
1077
1078	def OnDeletePhase(self,event):
1079	#Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram
1080	if self.dataFrame:
1081	self.dataFrame.Clear()
1082	TextList = []
1083	DelList = []
1084	DelItemList = []
1085	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1086	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1087	else:
1088	return
1089	if sub:
1090	item, cookie = self.PatternTree.GetFirstChild(sub)
1091	while item:
1092	TextList.append(self.PatternTree.GetItemText(item))
1093	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1094	dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE)
1095	try:
1096	if dlg.ShowModal() == wx.ID_OK:
1097	result = dlg.GetSelections()
1098	for i in result: DelList.append([i,TextList[i]])
1099	item, cookie = self.PatternTree.GetFirstChild(sub)
1100	i = 0
1101	while item:
1102	if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item)
1103	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1104	i += 1
1105	for item in DelItemList:
1106	name = self.PatternTree.GetItemText(item)
1107	self.PatternTree.Delete(item)
1108	self.G2plotNB.Delete(name)
1109	item, cookie = self.PatternTree.GetFirstChild(self.root)
1110	while item:
1111	name = self.PatternTree.GetItemText(item)
1112	if 'PWDR' in name:
1113	Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists')
1114	refList = self.PatternTree.GetItemPyData(Id)
1115	for i,item in DelList:
1116	del(refList[item])
1117	self.PatternTree.SetItemPyData(Id,refList)
1118	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1119	finally:
1120	dlg.Destroy()
1121
1122	def OnRenameData(self,event):
1123	name = self.PatternTree.GetItemText(self.PickId)
1124	if 'PWDR' in name or 'HKLF' in name or 'IMG' in name:
1125	dataType = name[:name.index(' ')+1] #includes the ' '
1126	dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name',
1127	defaultValue=name[name.index(' ')+1:])
1128	try:
1129	if dlg.ShowModal() == wx.ID_OK:
1130	self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue())
1131	finally:
1132	dlg.Destroy()
1133
1134	def GetFileList(self,fileType,skip=None): #potentially useful?
1135	fileList = []
1136	Source = ''
1137	id, cookie = self.PatternTree.GetFirstChild(self.root)
1138	while id:
1139	name = self.PatternTree.GetItemText(id)
1140	if fileType in name:
1141	if id == skip:
1142	Source = name
1143	else:
1144	fileList.append([False,name,id])
1145	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1146	if skip:
1147	return fileList,Source
1148	else:
1149	return fileList
1150
1151	def OnDataDelete(self, event):
1152	TextList = ['All Data']
1153	DelList = []
1154	DelItemList = []
1155	ifPWDR = False
1156	ifIMG = False
1157	ifHKLF = False
1158	ifPDF = False
1159	if self.PatternTree.GetCount():
1160	item, cookie = self.PatternTree.GetFirstChild(self.root)
1161	while item:
1162	name = self.PatternTree.GetItemText(item)
1163	if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']:
1164	if 'PWDR' in name: ifPWDR = True
1165	if 'IMG' in name: ifIMG = True
1166	if 'HKLF' in name: ifHKLF = True
1167	if 'PDF' in name: ifPDF = True
1168	TextList.append(name)
1169	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1170	if ifPWDR: TextList.insert(1,'All PWDR')
1171	if ifIMG: TextList.insert(1,'All IMG')
1172	if ifHKLF: TextList.insert(1,'All HKLF')
1173	if ifPDF: TextList.insert(1,'All PDF')
1174	dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE)
1175	try:
1176	if dlg.ShowModal() == wx.ID_OK:
1177	result = dlg.GetSelections()
1178	for i in result: DelList.append(TextList[i])
1179	if 'All Data' in DelList:
1180	DelList = [item for item in TextList if item[:3] != 'All']
1181	elif 'All PWDR' in DelList:
1182	DelList = [item for item in TextList if item[:4] == 'PWDR']
1183	elif 'All IMG' in DelList:
1184	DelList = [item for item in TextList if item[:3] == 'IMG']
1185	elif 'All HKLF' in DelList:
1186	DelList = [item for item in TextList if item[:4] == 'HKLF']
1187	elif 'All PDF' in DelList:
1188	DelList = [item for item in TextList if item[:3] == 'PDF']
1189	item, cookie = self.PatternTree.GetFirstChild(self.root)
1190	while item:
1191	if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item)
1192	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1193	for item in DelItemList:
1194	self.PatternTree.Delete(item)
1195	G2plt.PlotPatterns(self,True) #so plot gets updated
1196	finally:
1197	dlg.Destroy()
1198
1199	def OnFileOpen(self, event):
1200	result = ''
1201	Id = 0
1202	if self.PatternTree.GetChildrenCount(self.root,False):
1203	if self.dataFrame:
1204	self.dataFrame.Clear()
1205	dlg = wx.MessageDialog(self, 'Overwrite?','Project exists!', wx.OK \| wx.CANCEL)
1206	try:
1207	result = dlg.ShowModal()
1208	if result == wx.ID_OK:
1209	self.PatternTree.DeleteChildren(self.root)
1210	self.GSASprojectfile = ''
1211	# self.PatternTree.DeleteChildren(self.root)
1212	if self.HKL: self.HKL = []
1213	if self.G2plotNB.plotList:
1214	self.G2plotNB.clear()
1215	finally:
1216	dlg.Destroy()
1217	if result != wx.ID_CANCEL:
1218	if self.dataDisplay: self.dataDisplay.Destroy()
1219	dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '',
1220	'GSAS-II project file (.gpx)\|.gpx',wx.OPEN\|wx.CHANGE_DIR)
1221	try:
1222	if dlg.ShowModal() == wx.ID_OK:
1223	self.GSASprojectfile = dlg.GetPath()
1224	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1225	self.dirname = dlg.GetDirectory()
1226	G2IO.ProjFileOpen(self)
1227	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1228	self.PatternTree.Expand(self.root)
1229	self.HKL = []
1230	item, cookie = self.PatternTree.GetFirstChild(self.root)
1231	while item and not Id:
1232	name = self.PatternTree.GetItemText(item)
1233	if name[:4] in ['PWDR','HKLF','IMG ','PDF ']:
1234	Id = item
1235	elif name == 'Controls':
1236	data = self.PatternTree.GetItemPyData(item)
1237	if data:
1238	self.Refine.Enable(True)
1239	self.SeqRefine.Enable(True)
1240	self.Solve.Enable(True) #not right but something needed here
1241	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1242	if Id:
1243	self.PatternTree.SelectItem(Id)
1244	self.CheckNotebook()
1245	finally:
1246	dlg.Destroy()
1247
1248
1249	def OnFileClose(self, event):
1250	if self.dataFrame:
1251	self.dataFrame.Clear()
1252	self.dataFrame.SetLabel('GSAS-II data display')
1253	dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES \| wx.NO \| wx.CANCEL)
1254	try:
1255	result = dlg.ShowModal()
1256	if result == wx.ID_OK:
1257	self.OnFileSaveMenu(event)
1258	if result != wx.ID_CANCEL:
1259	self.GSASprojectfile = ''
1260	self.PatternTree.SetItemText(self.root,'Loaded Data: ')
1261	self.PatternTree.DeleteChildren(self.root)
1262	if self.HKL: self.HKL = []
1263	if self.G2plotNB.plotList:
1264	self.G2plotNB.clear()
1265	finally:
1266	dlg.Destroy()
1267
1268	def OnFileSave(self, event):
1269	if self.GSASprojectfile:
1270	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1271	G2IO.ProjFileSave(self)
1272	else:
1273	self.OnFileSaveas(event)
1274
1275	def OnFileSaveas(self, event):
1276	dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '',
1277	'GSAS-II project file (.gpx)\|.gpx',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1278	try:
1279	if dlg.ShowModal() == wx.ID_OK:
1280	self.GSASprojectfile = dlg.GetPath()
1281	self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile)
1282	self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
1283	G2IO.ProjFileSave(self)
1284	self.dirname = dlg.GetDirectory()
1285	finally:
1286	dlg.Destroy()
1287
1288	def ExitMain(self, event):
1289	if self.undofile:
1290	os.remove(self.undofile)
1291	sys.exit()
1292
1293	def OnFileExit(self, event):
1294	if self.dataFrame:
1295	self.dataFrame.Clear()
1296	self.dataFrame.Destroy()
1297	self.Close()
1298
1299	def OnImportPattern(self,event):
1300	dlg = wx.FileDialog(self, 'Choose nonGSAS powder file', '.', '',
1301	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1302	try:
1303	if dlg.ShowModal() == wx.ID_OK:
1304	self.powderfile = dlg.GetPath()
1305	finally:
1306	dlg.Destroy()
1307
1308	def OnImportHKL(self,event):
1309	dlg = wx.FileDialog(self, 'Choose structure factor file', '.', '',
1310	'(.)\|.',wx.OPEN\|wx.CHANGE_DIR)
1311	try:
1312	if dlg.ShowModal() == wx.ID_OK:
1313	self.HKLfile = dlg.GetPath()
1314	finally:
1315	dlg.Destroy()
1316
1317	def OnExportPatterns(self,event):
1318	names = ['All']
1319	exports = []
1320	item, cookie = self.PatternTree.GetFirstChild(self.root)
1321	while item:
1322	name = self.PatternTree.GetItemText(item)
1323	if 'PWDR' in name:
1324	names.append(name)
1325	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1326	if names:
1327	dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names)
1328	if dlg.ShowModal() == wx.ID_OK:
1329	sel = dlg.GetSelections()
1330	if sel[0] == 0:
1331	exports = names[1:]
1332	else:
1333	for x in sel:
1334	exports.append(names[x])
1335	dlg.Destroy()
1336	if exports:
1337	dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '',
1338	'GSAS fxye file (.fxye)\|.fxye\|xye file (.xye)\|.xye',
1339	wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1340	try:
1341	if dlg.ShowModal() == wx.ID_OK:
1342	powderfile = dlg.GetPath()
1343	powderfile = G2IO.FileDlgFixExt(dlg,powderfile)
1344	if 'fxye' in powderfile:
1345	G2IO.powderFxyeSave(self,exports,powderfile)
1346	else: #just xye
1347	G2IO.powderXyeSave(self,exports,powderfile)
1348	finally:
1349	dlg.Destroy()
1350
1351	def OnExportPeakList(self,event):
1352	dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '',
1353	'(.)\|.',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT\|wx.CHANGE_DIR)
1354	try:
1355	if dlg.ShowModal() == wx.ID_OK:
1356	self.peaklistfile = dlg.GetPath()
1357	self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
1358	file = open(self.peaklistfile,'w')
1359	item, cookie = self.PatternTree.GetFirstChild(self.root)
1360	while item:
1361	name = self.PatternTree.GetItemText(item)
1362	if 'PWDR' in name:
1363	item2, cookie2 = self.PatternTree.GetFirstChild(item)
1364	while item2:
1365	name2 = self.PatternTree.GetItemText(item2)
1366	if name2 == 'Peak List':
1367	peaks = self.PatternTree.GetItemPyData(item2)
1368	file.write("%s \n" % (name+' Peak List'))
1369	for peak in peaks:
1370	file.write("%10.4f %12.2f %10.3f %10.3f \n" % \
1371	(peak[0],peak[2],peak[4],peak[6]))
1372	item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)
1373	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1374	file.close()
1375	finally:
1376	dlg.Destroy()
1377
1378	def OnExportHKL(self,event):
1379	event.Skip()
1380
1381	def OnExportPDF(self,event):
1382	#need S(Q) and G(R) to be saved here - probably best from selection?
1383	names = ['All']
1384	exports = []
1385	item, cookie = self.PatternTree.GetFirstChild(self.root)
1386	while item:
1387	name = self.PatternTree.GetItemText(item)
1388	if 'PDF' in name:
1389	names.append(name)
1390	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1391	if names:
1392	dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names)
1393	if dlg.ShowModal() == wx.ID_OK:
1394	sel = dlg.GetSelections()
1395	if sel[0] == 0:
1396	exports = names[1:]
1397	else:
1398	for x in sel:
1399	exports.append(names[x])
1400	dlg.Destroy()
1401	if exports:
1402	G2IO.PDFSave(self,exports)
1403
1404	def OnExportPhase(self,event):
1405	event.Skip()
1406
1407	def OnExportCIF(self,event):
1408	event.Skip()
1409
1410	def OnMakePDFs(self,event):
1411	tth2q = lambda t,w:4.0math.pisind(t/2.0)/w
1412	TextList = ['All PWDR']
1413	PDFlist = []
1414	Names = []
1415	if self.PatternTree.GetCount():
1416	id, cookie = self.PatternTree.GetFirstChild(self.root)
1417	while id:
1418	name = self.PatternTree.GetItemText(id)
1419	Names.append(name)
1420	if 'PWDR' in name:
1421	TextList.append(name)
1422	id, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1423	if len(TextList) == 1:
1424	self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern')
1425	return
1426	dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE)
1427	try:
1428	if dlg.ShowModal() == wx.ID_OK:
1429	result = dlg.GetSelections()
1430	for i in result: PDFlist.append(TextList[i])
1431	if 0 in result:
1432	PDFlist = [item for item in TextList if item[:4] == 'PWDR']
1433	for item in PDFlist:
1434	PWDRname = item[4:]
1435	Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname)
1436	Data = {
1437	'Sample':{'Name':item,'Mult':1.0,'Add':0.0},
1438	'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},
1439	'Container':{'Name':'','Mult':-1.0,'Add':0.0},
1440	'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{},
1441	'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0,
1442	'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100],
1443	'Lorch':True,}
1444	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data)
1445	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[])
1446	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[])
1447	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[])
1448	self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[])
1449	self.ExportPDF.Enable(True)
1450	finally:
1451	dlg.Destroy()
1452
1453	def GetPWDRdatafromTree(self,PWDRname):
1454	''' Returns powder data from GSASII tree
1455	input:
1456	PWDRname = powder histogram name as obtained from GetHistogramNames
1457	return:
1458	PWDRdata = powder data dictionary with:
1459	Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters
1460	'''
1461	PWDRdata = {}
1462	PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays
1463	PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits'))
1464	PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background'))
1465	PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters'))
1466	PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters'))
1467	PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists'))
1468	return PWDRdata
1469
1470	def GetHKLFdatafromTree(self,HKLFname):
1471	''' Returns single crystal data from GSASII tree
1472	input:
1473	HKLFname = single crystal histogram name as obtained from GetHistogramNames
1474	return:
1475	HKLFdata = single crystal data list of reflections: for each reflection:
1476	HKLF = [np.array([h,k,l]),FoSq,sigFoSq,FcSq,Fcp,Fcpp,phase]
1477	'''
1478	HKLFdata = []
1479	while True:
1480	data = self.PatternTree.GetItemPyData(HKLFname)
1481	datum = data[0]
1482	if datum[0] == HKLFname:
1483	HKLFdata = datum[1:][0]
1484	return HKLFdata
1485
1486	def GetUsedHistogramsAndPhasesfromTree(self):
1487	''' Returns all histograms that are found in any phase
1488	and any phase that uses a histogram
1489	return:
1490	Histograms = dictionary of histograms as {name:data,...}
1491	Phases = dictionary of phases that use histograms
1492	'''
1493	phaseData = {}
1494	if G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
1495	sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
1496	else:
1497	print 'no phases to be refined'
1498	return
1499	if sub:
1500	item, cookie = self.PatternTree.GetFirstChild(sub)
1501	while item:
1502	phaseData[self.PatternTree.GetItemText(item)] = self.PatternTree.GetItemPyData(item)
1503	item, cookie = self.PatternTree.GetNextChild(sub, cookie)
1504	Histograms = {}
1505	Phases = {}
1506	pId = 0
1507	hId = 0
1508	for phase in phaseData:
1509	Phase = phaseData[phase]
1510	if Phase['Histograms']:
1511	if phase not in Phases:
1512	Phase['pId'] = pId
1513	pId += 1
1514	Phases[phase] = Phase
1515	for hist in Phase['Histograms']:
1516	if hist not in Histograms:
1517	item = G2gd.GetPatternTreeItemId(self,self.root,hist)
1518	if 'PWDR' in hist[:4]:
1519	Histograms[hist] = self.GetPWDRdatafromTree(item)
1520	elif 'HKLF' in hist[:4]:
1521	Histograms[hist] = self.GetHKLFdatafromTree(item)
1522	#future restraint, etc. histograms here
1523	Histograms[hist]['hId'] = hId
1524	hId += 1
1525	return Histograms,Phases
1526
1527	class ViewParmDialog(wx.Dialog):
1528	def __init__(self,parent,title,parmDict):
1529	wx.Dialog.__init__(self,parent,-1,title,size=(260,430),
1530	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
1531	panel = wx.Panel(self,size=(260,430))
1532	parmNames = parmDict.keys()
1533	parmNames.sort()
1534	parmText = ' p:h:Parameter refine? value\n'
1535	for name in parmNames:
1536	parmData = parmDict[name]
1537	try:
1538	parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0])
1539	except TypeError:
1540	pass
1541	parmTable = wx.TextCtrl(panel,-1,parmText,
1542	style=wx.TE_MULTILINE\|wx.TE_READONLY,size=(250,400))
1543	mainSizer = wx.BoxSizer(wx.VERTICAL)
1544	mainSizer.Add(parmTable)
1545	panel.SetSizer(mainSizer)
1546
1547	def OnViewLSParms(self,event):
1548	parmDict = {}
1549	Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree()
1550	Natoms,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,Print=False)
1551	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
1552	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
1553	varyList = phaseVary+hapVary+histVary
1554	parmDict.update(phaseDict)
1555	parmDict.update(hapDict)
1556	parmDict.update(histDict)
1557	for parm in parmDict:
1558	if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2','Omega','Chi','Phi']:
1559	parmDict[parm] = [parmDict[parm],' ']
1560	elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']:
1561	parmDict[parm] = [parmDict[parm],' ']
1562	elif parm in varyList:
1563	parmDict[parm] = [parmDict[parm],'True']
1564	else:
1565	parmDict[parm] = [parmDict[parm],'False']
1566	dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict)
1567	try:
1568	if dlg.ShowModal() == wx.ID_OK:
1569	print 'do something with changes?? - No!'
1570	finally:
1571	dlg.Destroy()
1572
1573	def OnRefine(self,event):
1574	self.OnFileSave(event)
1575	#works - but it'd be better if it could restore plots
1576	dlg = wx.ProgressDialog('Residual','Powder profile Rwp =',101.0,
1577	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
1578	screenSize = wx.ClientDisplayRect()
1579	Size = dlg.GetSize()
1580	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
1581	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
1582	dlg.SetSize(Size)
1583	Rwp = 100.00
1584	try:
1585	Rwp = G2str.Refine(self.GSASprojectfile,dlg)
1586	finally:
1587	dlg.Destroy()
1588	dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rwp =%.3f'%(Rwp),wx.OK\|wx.CANCEL)
1589	try:
1590	if dlg.ShowModal() == wx.ID_OK:
1591	Id = 0
1592	self.PatternTree.DeleteChildren(self.root)
1593	if self.HKL: self.HKL = []
1594	if self.G2plotNB.plotList:
1595	self.G2plotNB.clear()
1596	G2IO.ProjFileOpen(self)
1597	item, cookie = self.PatternTree.GetFirstChild(self.root)
1598	while item and not Id:
1599	name = self.PatternTree.GetItemText(item)
1600	if name[:4] in ['PWDR','HKLF']:
1601	Id = item
1602	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1603	if Id:
1604	self.PatternTree.SelectItem(Id)
1605	finally:
1606	dlg.Destroy()
1607
1608	def OnSeqRefine(self,event):
1609	Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results')
1610	if not Id:
1611	Id = self.PatternTree.AppendItem(self.root,text='Sequental results')
1612	self.PatternTree.SetItemPyData(Id,{})
1613	self.OnFileSave(event)
1614	dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
1615	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_CAN_ABORT)
1616	screenSize = wx.ClientDisplayRect()
1617	Size = dlg.GetSize()
1618	Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
1619	dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
1620	dlg.SetSize(Size)
1621	try:
1622	G2str.SeqRefine(self.GSASprojectfile,dlg)
1623	finally:
1624	dlg.Destroy()
1625	dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK\|wx.CANCEL)
1626	try:
1627	if dlg.ShowModal() == wx.ID_OK:
1628	Id = 0
1629	self.PatternTree.DeleteChildren(self.root)
1630	if self.HKL: self.HKL = []
1631	if self.G2plotNB.plotList:
1632	self.G2plotNB.clear()
1633	G2IO.ProjFileOpen(self)
1634	item, cookie = self.PatternTree.GetFirstChild(self.root)
1635	while item and not Id:
1636	name = self.PatternTree.GetItemText(item)
1637	if name[:4] in ['PWDR','HKLF']:
1638	Id = item
1639	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
1640	if Id:
1641	self.PatternTree.SelectItem(Id)
1642	finally:
1643	dlg.Destroy()
1644
1645	def OnSolve(self,event):
1646	#works - but it'd be better if it could restore plots
1647	G2sol.Solve(self.GSASprojectfile)
1648	dlg = wx.MessageDialog(self,'Load new result?','Structure solution results',wx.OK\|wx.CANCEL)
1649	try:
1650	if dlg.ShowModal() == wx.ID_OK:
1651	self.PatternTree.DeleteChildren(self.root)
1652	if self.HKL: self.HKL = []
1653	if self.G2plotNB.plotList:
1654	self.G2plotNB.clear()
1655	G2IO.ProjFileOpen(self)
1656	finally:
1657	dlg.Destroy()
1658
1659	def ErrorDialog(self,title,message):
1660	dlg = wx.MessageDialog(self, message, title, wx.OK)
1661	try:
1662	result = dlg.ShowModal()
1663	finally:
1664	dlg.Destroy()
1665
1666	class GSASIImain(wx.App):
1667	def OnInit(self):
1668	# print versions
1669	print "Available python module versions for GSASII:"
1670	print "python: ",sys.version[:5]
1671	print "wxpython: ",wx.__version__
1672	print "matplotlib: ",mpl.__version__
1673	print "numpy: ",np.__version__
1674	print "scipy: ",sp.__version__
1675	print "OpenGL: ",ogl.__version__
1676	try:
1677	import mkl
1678	print "Max threads ",mkl.get_max_threads()
1679	except:
1680	print "MKL module not present"
1681	__version__ = '0.1.5'
1682	G2gd.__version__ = __version__
1683	print "This is GSAS-II version: ",__version__
1684	self.main = GSASII(None)
1685	self.main.Show()
1686	self.SetTopWindow(self.main)
1687	return True
1688

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: MPbranch/GSASIImain.py @ 612

Download in other formats: