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source: trunk/GSASIIplot.py @ 1780

Last change on this file since 1780 was 1780, checked in by vondreele, 8 years ago
force collapse of all children when main tree item is collapsed begin texture fitting from seq. refinements fix bugs in plotting if all SH coeff = 0 set background on Fcsq when delt = 3sig & 10 sig
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 223.3 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-04-07 22:14:33 +0000 (Tue, 07 Apr 2015) $
9	# $Author: vondreele $
10	# $Revision: 1780 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1780 2015-04-07 22:14:33Z vondreele $
13	########### SVN repository information ###################
14	import math
15	import time
16	import copy
17	import sys
18	import os.path
19	import numpy as np
20	import numpy.ma as ma
21	import numpy.linalg as nl
22	import wx
23	import wx.aui
24	import wx.glcanvas
25	import matplotlib as mpl
26	import mpl_toolkits.mplot3d.axes3d as mp3d
27	import GSASIIpath
28	GSASIIpath.SetVersionNumber("$Revision: 1780 $")
29	import GSASIIgrid as G2gd
30	import GSASIIimage as G2img
31	import GSASIIpwd as G2pwd
32	import GSASIIIO as G2IO
33	import GSASIIpwdGUI as G2pdG
34	import GSASIIimgGUI as G2imG
35	import GSASIIphsGUI as G2phG
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIImath as G2mth
39	import GSASIIctrls as G2G
40	import pytexture as ptx
41	from OpenGL.GL import *
42	from OpenGL.GLU import *
43	from OpenGL.GLE import *
44	import gltext
45	from matplotlib.backends.backend_wx import _load_bitmap
46	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
47	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
48
49	# useful degree trig functions
50	sind = lambda x: math.sin(x*math.pi/180.)
51	cosd = lambda x: math.cos(x*math.pi/180.)
52	tand = lambda x: math.tan(x*math.pi/180.)
53	asind = lambda x: 180.*math.asin(x)/math.pi
54	acosd = lambda x: 180.*math.acos(x)/math.pi
55	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
56	atand = lambda x: 180.*math.atan(x)/math.pi
57	# numpy versions
58	npsind = lambda x: np.sin(x*np.pi/180.)
59	npcosd = lambda x: np.cos(x*np.pi/180.)
60	nptand = lambda x: np.tan(x*np.pi/180.)
61	npacosd = lambda x: 180.*np.arccos(x)/np.pi
62	npasind = lambda x: 180.*np.arcsin(x)/np.pi
63	npatand = lambda x: 180.*np.arctan(x)/np.pi
64	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
65	GkDelta = unichr(0x0394)
66
67	class G2PlotMpl(wx.Panel):
68	'needs a doc string'
69	def __init__(self,parent,id=-1,dpi=None,**kwargs):
70	wx.Panel.__init__(self,parent,id=id,**kwargs)
71	mpl.rcParams['legend.fontsize'] = 10
72	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
73	self.canvas = Canvas(self,-1,self.figure)
74	self.toolbar = GSASIItoolbar(self.canvas)
75
76	self.toolbar.Realize()
77
78	sizer=wx.BoxSizer(wx.VERTICAL)
79	sizer.Add(self.canvas,1,wx.EXPAND)
80	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
81	self.SetSizer(sizer)
82
83	class G2PlotOgl(wx.Panel):
84	'needs a doc string'
85	def __init__(self,parent,id=-1,dpi=None,**kwargs):
86	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
87	if 'win' in sys.platform: #Windows (& Mac) already double buffered
88	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
89	else: #fix from Jim Hester for X systems
90	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
91	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
92	# create GL context for wx > 2.8
93	i,j= wx.__version__.split('.')[0:2]
94	if int(i)+int(j)/10. > 2.8:
95	self.context = wx.glcanvas.GLContext(self.canvas)
96	self.canvas.SetCurrent(self.context)
97	else:
98	self.context = None
99	self.camera = {}
100	sizer=wx.BoxSizer(wx.VERTICAL)
101	sizer.Add(self.canvas,1,wx.EXPAND)
102	self.SetSizer(sizer)
103
104	class G2Plot3D(wx.Panel):
105	'needs a doc string'
106	def __init__(self,parent,id=-1,dpi=None,**kwargs):
107	wx.Panel.__init__(self,parent,id=id,**kwargs)
108	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
109	self.canvas = Canvas(self,-1,self.figure)
110	self.toolbar = GSASIItoolbar(self.canvas)
111
112	self.toolbar.Realize()
113
114	sizer=wx.BoxSizer(wx.VERTICAL)
115	sizer.Add(self.canvas,1,wx.EXPAND)
116	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
117	self.SetSizer(sizer)
118
119	class G2PlotNoteBook(wx.Panel):
120	'create a tabbed window for plotting'
121	def __init__(self,parent,id=-1):
122	wx.Panel.__init__(self,parent,id=id)
123	#so one can't delete a plot page!!
124	self.nb = wx.aui.AuiNotebook(self, \
125	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
126	sizer = wx.BoxSizer()
127	sizer.Add(self.nb,1,wx.EXPAND)
128	self.SetSizer(sizer)
129	self.status = parent.CreateStatusBar()
130	self.status.SetFieldsCount(2)
131	self.status.SetStatusWidths([150,-1])
132	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
133	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
134
135	self.plotList = []
136
137	def OnNotebookKey(self,event):
138	'''Called when a keystroke event gets picked up by the notebook window
139	rather the child. This is not expected, but somehow it does sometimes
140	on the Mac and perhaps Linux.
141
142	Assume that the page associated with the currently displayed tab
143	has a child, .canvas; give that child the focus and pass it the event.
144	'''
145	try:
146	Page = self.nb.GetPage(self.nb.GetSelection())
147	except ValueError: # occurs with no plot tabs
148	return
149	try:
150	Page.canvas.SetFocus()
151	wx.PostEvent(Page.canvas,event)
152	except AttributeError:
153	pass
154
155	def addMpl(self,name=""):
156	'Add a tabbed page with a matplotlib plot'
157	page = G2PlotMpl(self.nb)
158	self.nb.AddPage(page,name)
159
160	self.plotList.append(name)
161
162	return page.figure
163
164	def add3D(self,name=""):
165	'Add a tabbed page with a 3D plot'
166	page = G2Plot3D(self.nb)
167	self.nb.AddPage(page,name)
168
169	self.plotList.append(name)
170
171	return page.figure
172
173	def addOgl(self,name=""):
174	'Add a tabbed page with an openGL plot'
175	page = G2PlotOgl(self.nb)
176	self.nb.AddPage(page,name)
177
178	self.plotList.append(name)
179
180	return page.figure
181
182	def Delete(self,name):
183	'delete a tabbed page'
184	try:
185	item = self.plotList.index(name)
186	del self.plotList[item]
187	self.nb.DeletePage(item)
188	except ValueError: #no plot of this name - do nothing
189	return
190
191	def clear(self):
192	'clear all pages from plot window'
193	while self.nb.GetPageCount():
194	self.nb.DeletePage(0)
195	self.plotList = []
196	self.status.DestroyChildren()
197
198	def Rename(self,oldName,newName):
199	'rename a tab'
200	try:
201	item = self.plotList.index(oldName)
202	self.plotList[item] = newName
203	self.nb.SetPageText(item,newName)
204	except ValueError: #no plot of this name - do nothing
205	return
206
207	def OnPageChanged(self,event):
208	'respond to someone pressing a tab on the plot window'
209	if self.plotList:
210	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
211	self.status.DestroyChildren() #get rid of special stuff on status bar
212
213	class GSASIItoolbar(Toolbar):
214	'Override the matplotlib toolbar so we can add more icons'
215	ON_MPL_HELP = wx.NewId()
216	ON_MPL_KEY = wx.NewId()
217	arrows = {}
218	for direc in ('left','right','up','down','Expand X',
219	'Shrink X','Expand Y','Shrink Y'):
220	arrows[direc] = wx.NewId()
221	def __init__(self,plotCanvas):
222	'''Adds additional icons to toolbar'''
223	Toolbar.__init__(self,plotCanvas)
224	self.plotCanvas = plotCanvas
225	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6 # remove one button, nos. start at 1!
226	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN)
227	self.parent = self.GetParent()
228	key = os.path.join(os.path.split(__file__)[0],'key.ico')
229	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
230	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
231	help = os.path.join(os.path.split(__file__)[0],'help.ico')
232	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
233	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
234	# add arrow keys to control zooming
235	for direc in ('left','right','up','down'):
236	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
237	icon = os.path.join(os.path.split(__file__)[0],direc[0]+'arrow.ico')
238	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
239	'Shift '+direc,'Shift plot '+direc)
240	for direc in ('Expand X','Shrink X','Expand Y','Shrink Y'):
241	fil = ''.join([i[0].lower() for i in direc.split()]+['arrow.ico'])
242	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
243	icon = os.path.join(os.path.split(__file__)[0],fil)
244	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
245	direc,'Zoom: '+direc)
246	def OnArrow(self,event):
247	'reposition limits to scan or zoom by button press'
248	ax = self.plotCanvas.figure.get_axes()[0]
249	xmin,xmax,ymin,ymax = ax.axis()
250	#print xmin,xmax,ymin,ymax
251	if event.Id == self.arrows['right']:
252	delta = (xmax-xmin)/10.
253	xmin -= delta
254	xmax -= delta
255	elif event.Id == self.arrows['left']:
256	delta = (xmax-xmin)/10.
257	xmin += delta
258	xmax += delta
259	elif event.Id == self.arrows['up']:
260	delta = (ymax-ymin)/10.
261	ymin -= delta
262	ymax -= delta
263	elif event.Id == self.arrows['down']:
264	delta = (ymax-ymin)/10.
265	ymin += delta
266	ymax += delta
267	elif event.Id == self.arrows['Expand X']:
268	delta = (xmax-xmin)/10.
269	xmin += delta
270	xmax -= delta
271	elif event.Id == self.arrows['Expand Y']:
272	delta = (ymax-ymin)/10.
273	ymin += delta
274	ymax -= delta
275	elif event.Id == self.arrows['Shrink X']:
276	delta = (xmax-xmin)/10.
277	xmin -= delta
278	xmax += delta
279	elif event.Id == self.arrows['Shrink Y']:
280	delta = (ymax-ymin)/10.
281	ymin -= delta
282	ymax += delta
283	else:
284	# should not happen!
285	GSASIIpath.IPyBreak()
286	self.parent.toolbar.push_current()
287	ax.axis((xmin,xmax,ymin,ymax))
288	#print xmin,xmax,ymin,ymax
289	self.plotCanvas.figure.canvas.draw()
290	self.parent.toolbar.draw()
291	# self.parent.toolbar.push_current()
292
293	def OnHelp(self,event):
294	'Respond to press of help button on plot toolbar'
295	Page = self.GetParent().GetParent()
296	pageNo = Page.GetSelection()
297	bookmark = Page.GetPageText(pageNo)
298	bookmark = bookmark.strip(')').replace('(','_')
299	G2G.ShowHelp(bookmark,self.TopLevelParent)
300	def OnKey(self,event):
301	'''Provide user with list of keystrokes defined for plot as well as an
302	alternate way to access the same functionality
303	'''
304	parent = self.GetParent()
305	if parent.Choice:
306	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
307	if dlg.ShowModal() == wx.ID_OK:
308	sel = dlg.GetSelection()
309	event.key = parent.Choice[sel][0]
310	parent.keyPress(event)
311	dlg.Destroy()
312
313	################################################################################
314	##### PlotSngl
315	################################################################################
316
317	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
318	'''Structure factor plotting package - displays zone of reflections as rings proportional
319	to F, F**2, etc. as requested
320	'''
321	from matplotlib.patches import Circle,CirclePolygon
322	global HKL,HKLF
323
324	def OnSCKeyPress(event):
325	i = zones.index(Data['Zone'])
326	newPlot = False
327	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
328	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
329	if event.key == 'h':
330	Data['Zone'] = '100'
331	newPlot = True
332	elif event.key == 'k':
333	Data['Zone'] = '010'
334	newPlot = True
335	elif event.key == 'l':
336	Data['Zone'] = '001'
337	newPlot = True
338	elif event.key == 'i':
339	Data['Scale'] *= 1.1
340	elif event.key == 'd':
341	Data['Scale'] /= 1.1
342	elif event.key in ['+','=']:
343	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
344	elif event.key == '-':
345	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
346	elif event.key == '0':
347	Data['Layer'] = 0
348	Data['Scale'] = 1.0
349	elif event.key in hklfChoice and 'HKLF' in Name:
350	Data['Type'] = hklfChoice[event.key]
351	newPlot = True
352	elif event.key in pwdrChoice and 'PWDR' in Name:
353	Data['Type'] = pwdrChoice[event.key]
354	newPlot = True
355	PlotSngl(G2frame,newPlot,Data,hklRef,Title)
356
357	def OnSCMotion(event):
358	xpos = event.xdata
359	if xpos:
360	xpos = round(xpos) #avoid out of frame mouse position
361	ypos = round(event.ydata)
362	zpos = Data['Layer']
363	if '100' in Data['Zone']:
364	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
365	elif '010' in Data['Zone']:
366	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
367	elif '001' in Data['Zone']:
368	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
369	Page.canvas.SetToolTipString(HKLtxt)
370	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
371	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
372
373	def OnSCPress(event):
374	zpos = Data['Layer']
375	xpos = event.xdata
376	if xpos:
377	pos = int(round(event.xdata)),int(round(event.ydata))
378	if '100' in Data['Zone']:
379	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
380	hkl = np.array([zpos,pos[0],pos[1]])
381	elif '010' in Data['Zone']:
382	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
383	hkl = np.array([pos[0],zpos,pos[1]])
384	elif '001' in Data['Zone']:
385	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
386	hkl = np.array([pos[0],pos[1],zpos])
387	h,k,l = hkl
388	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
389	if len(hklf):
390	Fosq,sig,Fcsq = hklf[0]
391	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
392	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
393
394	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
395	if not Title:
396	Title = Name
397	try:
398	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
399	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
400	if not newPlot:
401	Plot = Page.figure.gca() #get previous powder plot & get limits
402	xylim = Plot.get_xlim(),Plot.get_ylim()
403	Page.figure.clf()
404	Plot = Page.figure.gca() #get a fresh plot after clf()
405	except ValueError:
406	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
407	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
408	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
409	Page.canvas.mpl_connect('button_press_event', OnSCPress)
410	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
411	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
412	Page.keyPress = OnSCKeyPress
413	Page.Choice = (' key press','i: increase scale','d: decrease scale',
414	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
415	'f: select Fo','s: select Fosq','u: select unit Fc',
416	'+: increase index','-: decrease index','0: zero layer',)
417	if 'HKLF' in Name:
418	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
419	Page.SetFocus()
420
421	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
422	Plot.set_aspect(aspect='equal')
423
424	Type = Data['Type']
425	scale = Data['Scale']
426	HKLmax = Data['HKLmax']
427	HKLmin = Data['HKLmin']
428	FosqMax = Data['FoMax']
429	Super = Data['Super']
430	SuperVec = []
431	if Super:
432	SuperVec = np.array(Data['SuperVec'][0])
433	FoMax = math.sqrt(FosqMax)
434	xlabel = ['k, h=','h, k=','h, l=']
435	ylabel = ['l','l','k']
436	zones = ['100','010','001']
437	pzone = [[1,2],[0,2],[0,1]]
438	izone = zones.index(Data['Zone'])
439	Plot.set_title(Data['Type']+' for '+Title)
440	HKL = []
441	HKLF = []
442	time0 = time.time()
443	for refl in hklRef:
444	H = refl[:3]
445	if 'HKLF' in Name:
446	Fosq,sig,Fcsq = refl[5+Super:8+Super]
447	else:
448	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
449	if Super:
450	HKL.append(H+SuperVec*refl[3])
451	else:
452	HKL.append(H)
453	HKLF.append([Fosq,sig,Fcsq])
454	if H[izone] == Data['Layer']:
455	A = 0
456	B = 0
457	if Type == 'Fosq':
458	A = scale*Fosq/FosqMax
459	B = scale*Fcsq/FosqMax
460	C = abs(A-B)
461	elif Type == 'Fo':
462	A = scale*math.sqrt(max(0,Fosq))/FoMax
463	B = scale*math.sqrt(max(0,Fcsq))/FoMax
464	C = abs(A-B)
465	elif Type == 'Unit Fc':
466	A = scale/2
467	B = scale/2
468	C = 0.0
469	if Fcsq and Fosq > 0:
470	A *= min(1.0,Fosq/Fcsq)
471	C = abs(A-B)
472	elif Type == '\|DFsq\|/sig':
473	if sig > 0.:
474	A = (Fosq-Fcsq)/(3*sig)
475	B = 0
476	elif Type == '\|DFsq\|>sig':
477	if sig > 0.:
478	A = (Fosq-Fcsq)/(3*sig)
479	if abs(A) < 1.0: A = 0
480	B = 0
481	elif Type == '\|DFsq\|>3sig':
482	if sig > 0.:
483	A = (Fosq-Fcsq)/(3*sig)
484	if abs(A) < 3.0: A = 0
485	B = 0
486	if Super:
487	h = H+SuperVec*refl[3]
488	else:
489	h = H
490	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
491	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
492	if A > 0.0:
493	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
494	else:
495	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w'))
496	else:
497	if A > 0.0 and A > B:
498	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
499	if B:
500	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
501	if A < B:
502	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
503	radius = C
504	if radius > 0:
505	if A > B:
506	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
507	else:
508	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
509	# print 'plot time: %.3f'%(time.time()-time0)
510	HKL = np.array(HKL)
511	HKLF = np.array(HKLF)
512	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
513	Plot.set_ylabel(ylabel[izone],fontsize=12)
514	if not newPlot:
515	Page.toolbar.push_current()
516	Plot.set_xlim(xylim[0])
517	Plot.set_ylim(xylim[1])
518	# xylim = []
519	Page.toolbar.push_current()
520	Page.toolbar.draw()
521	else:
522	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
523	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
524	Page.canvas.draw()
525
526	################################################################################
527	##### Plot3DSngl
528	################################################################################
529
530	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
531	'''3D Structure factor plotting package - displays reflections as rings proportional
532	to F, F**2, etc. as requested as 3D array
533	'''
534
535	global ifBox
536	ifBox = False
537	def OnKeyBox(event):
538	mode = cb.GetValue()
539	if mode in ['jpeg','bmp','tiff',]:
540	try:
541	import Image as Im
542	except ImportError:
543	try:
544	from PIL import Image as Im
545	except ImportError:
546	print "PIL/pillow Image module not present. Cannot save images without this"
547	raise Exception("PIL/pillow Image module not found")
548	try:
549	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
550	except NameError: #for when generalData doesn't exist!
551	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
552	print Fname+' saved'
553	size = Page.canvas.GetSize()
554	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
555	if mode in ['jpeg',]:
556	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
557	im = Im.new("RGBA", (size[0],size[1]))
558	else:
559	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
560	im = Im.new("RGB", (size[0],size[1]))
561	im.fromstring(Pix)
562	im.save(Fname,mode)
563	cb.SetValue(' save as/key:')
564	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
565	else:
566	event.key = cb.GetValue()[0]
567	cb.SetValue(' save as/key:')
568	wx.CallAfter(OnKey,event)
569	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
570
571	def OnKey(event): #on key UP!!
572	global ifBox
573	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
574	try:
575	keyCode = event.GetKeyCode()
576	if keyCode > 255:
577	keyCode = 0
578	key = chr(keyCode)
579	except AttributeError: #if from OnKeyBox above
580	key = str(event.key).upper()
581	if key in ['C']:
582	drawingData['viewPoint'][0] = drawingData['default']
583	drawingData['viewDir'] = [0,0,1]
584	drawingData['oldxy'] = []
585	V0 = np.array([0,0,1])
586	V = np.inner(Amat,V0)
587	V /= np.sqrt(np.sum(V**2))
588	A = np.arccos(np.sum(V*V0))
589	Q = G2mth.AV2Q(A,[0,1,0])
590	drawingData['Quaternion'] = Q
591	Q = drawingData['Quaternion']
592	elif key in 'B':
593	ifBox = not ifBox
594	elif key in ['+','=']:
595	Data['Scale'] *= 1.25
596	elif key == '-':
597	Data['Scale'] /= 1.25
598	elif key == '0':
599	drawingData['viewPoint'][0] = [0,0,0]
600	Data['Scale'] = 1.0
601	elif key == 'I':
602	Data['Iscale'] = not Data['Iscale']
603	elif key in Choice:
604	Data['Type'] = Choice[key]
605	Draw('key')
606
607	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
608	if Title: #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
609	generalData = G2frame.GetPhaseData()[Title]['General']
610	cell = generalData['Cell'][1:7]
611	Mydir = generalData['Mydir']
612	else:
613	cell = [10,10,10,90,90,90]
614	Mydir = G2frame.dirname
615	drawingData = Data['Drawing']
616	Super = Data['Super']
617	SuperVec = []
618	if Super:
619	SuperVec = np.array(Data['SuperVec'][0])
620	defaultViewPt = copy.copy(drawingData['viewPoint'])
621	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
622	Gmat,gmat = G2lat.cell2Gmat(cell)
623	invcell = G2lat.Gmat2cell(Gmat)
624	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
625	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
626	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
627	Wt = np.array([255,255,255])
628	Rd = np.array([255,0,0])
629	Gr = np.array([0,255,0])
630	wxGreen = wx.Colour(0,255,0)
631	Bl = np.array([0,0,255])
632	Or = np.array([255,128,0])
633	wxOrange = wx.Colour(255,128,0)
634	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]])
635	uEdges = np.array([
636	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
637	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
638	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
639	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
640	def FillHKLRC():
641	R = np.zeros(len(hklRef))
642	C = []
643	HKL = []
644	RC = []
645	for i,refl in enumerate(hklRef):
646	H = refl[:3]
647	if 'HKLF' in Name:
648	Fosq,sig,Fcsq = refl[5+Super:8+Super]
649	else:
650	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
651	if Super:
652	HKL.append(H+SuperVec*refl[3])
653	else:
654	HKL.append(H)
655	if Data['Type'] == 'Unit':
656	R[i] = 0.1
657	C.append(Gr)
658	elif Data['Type'] == 'Fosq':
659	if Fosq > 0:
660	R[i] = Fosq
661	C.append(Gr)
662	else:
663	R[i] = -Fosq
664	C.append(Rd)
665	elif Data['Type'] == 'Fo':
666	if Fosq > 0:
667	R[i] = np.sqrt(Fosq)
668	C.append(Gr)
669	else:
670	R[i] = np.sqrt(-Fosq)
671	C.append(Rd)
672	elif Data['Type'] == 'dFsq/sig':
673	dFsig = (Fosq-Fcsq)/sig
674	if dFsig > 0:
675	R[i] = dFsig
676	C.append(Gr)
677	else:
678	R[i] = -dFsig
679	C.append(Rd)
680	elif Data['Type'] == 'dFsq':
681	dF = Fosq-Fcsq
682	if dF > 0:
683	R[i] = dF
684	C.append(Gr)
685	else:
686	R[i] = -dF
687	C.append(Rd)
688	R /= np.max(R)
689	R *= Data['Scale']
690	R = np.where(R<1.e-5,1.e-5,R)
691	if Data['Iscale']:
692	R = np.where(R<=1.,R,1.)
693	C = np.array(C)
694	C = (C.T*R).T
695	R = np.ones_like(R)*0.05
696	return HKL,zip(list(R),C)
697
698	def SetTranslation(newxy):
699	#first get translation vector in screen coords.
700	oldxy = drawingData['oldxy']
701	if not len(oldxy): oldxy = list(newxy)
702	dxy = newxy-oldxy
703	drawingData['oldxy'] = list(newxy)
704	V = np.array([-dxy[0],dxy[1],0.])
705	#then transform to rotated crystal coordinates & apply to view point
706	Q = drawingData['Quaternion']
707	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
708	Tx,Ty,Tz = drawingData['viewPoint'][0]
709	Tx += V[0]*0.1
710	Ty += V[1]*0.1
711	Tz += V[2]*0.1
712	drawingData['viewPoint'][0] = Tx,Ty,Tz
713
714	def SetRotation(newxy):
715	'Perform a rotation in x-y space due to a left-mouse drag'
716	#first get rotation vector in screen coords. & angle increment
717	oldxy = drawingData['oldxy']
718	if not len(oldxy): oldxy = list(newxy)
719	dxy = newxy-oldxy
720	drawingData['oldxy'] = list(newxy)
721	V = np.array([dxy[1],dxy[0],0.])
722	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
723	if not A: return # nothing changed, nothing to do
724	# next transform vector back to xtal coordinates via inverse quaternion
725	# & make new quaternion
726	Q = drawingData['Quaternion']
727	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
728	DQ = G2mth.AVdeg2Q(A,V)
729	Q = G2mth.prodQQ(Q,DQ)
730	drawingData['Quaternion'] = Q
731	# finally get new view vector - last row of rotation matrix
732	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
733	VD /= np.sqrt(np.sum(VD**2))
734	drawingData['viewDir'] = VD
735
736	def SetRotationZ(newxy):
737	#first get rotation vector (= view vector) in screen coords. & angle increment
738	View = glGetIntegerv(GL_VIEWPORT)
739	cent = [View[2]/2,View[3]/2]
740	oldxy = drawingData['oldxy']
741	if not len(oldxy): oldxy = list(newxy)
742	dxy = newxy-oldxy
743	drawingData['oldxy'] = list(newxy)
744	V = drawingData['viewDir']
745	A = [0,0]
746	A[0] = dxy[1]*.25
747	A[1] = dxy[0]*.25
748	if newxy[0] > cent[0]:
749	A[0] *= -1
750	if newxy[1] < cent[1]:
751	A[1] *= -1
752	# next transform vector back to xtal coordinates & make new quaternion
753	Q = drawingData['Quaternion']
754	V = np.inner(Amat,V)
755	Qx = G2mth.AVdeg2Q(A[0],V)
756	Qy = G2mth.AVdeg2Q(A[1],V)
757	Q = G2mth.prodQQ(Q,Qx)
758	Q = G2mth.prodQQ(Q,Qy)
759	drawingData['Quaternion'] = Q
760
761	def OnMouseDown(event):
762	xy = event.GetPosition()
763	drawingData['oldxy'] = list(xy)
764
765	def OnMouseMove(event):
766	if event.ShiftDown(): #don't want any inadvertant moves when picking
767	return
768	newxy = event.GetPosition()
769
770	if event.Dragging():
771	if event.LeftIsDown():
772	SetRotation(newxy)
773	Q = drawingData['Quaternion']
774	elif event.RightIsDown():
775	SetTranslation(newxy)
776	Tx,Ty,Tz = drawingData['viewPoint'][0]
777	elif event.MiddleIsDown():
778	SetRotationZ(newxy)
779	Q = drawingData['Quaternion']
780	Draw('move')
781
782	def OnMouseWheel(event):
783	if event.ShiftDown():
784	return
785	drawingData['cameraPos'] += event.GetWheelRotation()/120.
786	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
787	Draw('wheel')
788
789	def SetBackground():
790	R,G,B,A = Page.camera['backColor']
791	glClearColor(R,G,B,A)
792	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
793
794	def SetLights():
795	glEnable(GL_DEPTH_TEST)
796	glShadeModel(GL_SMOOTH)
797	glEnable(GL_LIGHTING)
798	glEnable(GL_LIGHT0)
799	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
800	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
801	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
802
803	def RenderBox(x,y,z):
804	xyz = np.array([x,y,z])
805	glEnable(GL_COLOR_MATERIAL)
806	glLineWidth(1)
807	glPushMatrix()
808	glTranslate(x,y,z)
809	glColor4ubv([0,0,0,0])
810	glBegin(GL_LINES)
811	for line,color in zip(uEdges,uColors):
812	glColor3ubv(color)
813	glVertex3fv(line[0])
814	glVertex3fv(line[1])
815	glEnd()
816	glPopMatrix()
817	glColor4ubv([0,0,0,0])
818	glDisable(GL_COLOR_MATERIAL)
819
820	def RenderUnitVectors(x,y,z):
821	xyz = np.array([x,y,z])
822	glEnable(GL_COLOR_MATERIAL)
823	glLineWidth(1)
824	glPushMatrix()
825	glTranslate(x,y,z)
826	glBegin(GL_LINES)
827	for line,color in zip(uEdges,uColors)[:3]:
828	glColor3ubv(color)
829	glVertex3fv(-line[1])
830	glVertex3fv(line[1])
831	glEnd()
832	glPopMatrix()
833	glColor4ubv([0,0,0,0])
834	glDisable(GL_COLOR_MATERIAL)
835
836	def RenderDots(XYZ,RC):
837	glEnable(GL_COLOR_MATERIAL)
838	XYZ = np.array(XYZ)
839	glPushMatrix()
840	for xyz,rc in zip(XYZ,RC):
841	x,y,z = xyz
842	r,c = rc
843	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
844	glPointSize(r*50)
845	glBegin(GL_POINTS)
846	glVertex3fv(xyz)
847	glEnd()
848	glPopMatrix()
849	glColor4ubv([0,0,0,0])
850	glDisable(GL_COLOR_MATERIAL)
851
852	def Draw(caller=''):
853	#useful debug?
854	# if caller:
855	# print caller
856	# end of useful debug
857	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
858	VS = np.array(Page.canvas.GetSize())
859	aspect = float(VS[0])/float(VS[1])
860	cPos = drawingData['cameraPos']
861	Zclip = drawingData['Zclip']*cPos/20.
862	Q = drawingData['Quaternion']
863	Tx,Ty,Tz = drawingData['viewPoint'][0]
864	G,g = G2lat.cell2Gmat(cell)
865	GS = G
866	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
867	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
868	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
869
870	HKL,RC = FillHKLRC()
871
872	SetBackground()
873	glInitNames()
874	glPushName(0)
875
876	glMatrixMode(GL_PROJECTION)
877	glLoadIdentity()
878	glViewport(0,0,VS[0],VS[1])
879	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
880	gluLookAt(0,0,cPos,0,0,0,0,1,0)
881	SetLights()
882
883	glMatrixMode(GL_MODELVIEW)
884	glLoadIdentity()
885	matRot = G2mth.Q2Mat(Q)
886	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
887	glMultMatrixf(matRot.T)
888	glMultMatrixf(B4mat.T)
889	glTranslate(-Tx,-Ty,-Tz)
890	x,y,z = drawingData['viewPoint'][0]
891	if ifBox:
892	RenderBox(x,y,z)
893	else:
894	RenderUnitVectors(x,y,z)
895	RenderUnitVectors(0,0,0)
896	RenderDots(HKL,RC)
897	time0 = time.time()
898	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
899	Page.canvas.SwapBuffers()
900
901	# PlotStructure execution starts here (N.B. initialization above)
902	try:
903	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
904	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
905	except ValueError:
906	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
907	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
908	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
909	Page.views = False
910	view = False
911	altDown = False
912	Font = Page.GetFont()
913	Page.SetFocus()
914	Page.Choice = None
915	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','b: toggle box ','+: increase scale',
916	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
917	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
918	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
919	cb.SetValue(' save as/key:')
920	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
921	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
922	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
923	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
924	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
925	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
926	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
927	Page.camera['position'] = drawingData['cameraPos']
928	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
929	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
930	Page.controls = Data
931	try:
932	Page.canvas.SetCurrent()
933	except:
934	pass
935	Draw('main')
936	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
937
938
939	################################################################################
940	##### PlotPatterns
941	################################################################################
942
943	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
944	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
945	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
946	plotting available.
947	'''
948	global HKL
949	global exclLines
950	global DifLine
951	global Ymax
952	plottype = plotType
953	#patch
954	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
955	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
956	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
957	'refDelt':0.01,})
958	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
959	#end patch
960	def OnPlotKeyPress(event):
961	try: #one way to check if key stroke will work on plot
962	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
963	except TypeError:
964	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
965	return
966	newPlot = False
967	if event.key == 'w':
968	G2frame.Weight = not G2frame.Weight
969	if not G2frame.Weight and 'PWDR' in plottype:
970	G2frame.SinglePlot = True
971	newPlot = True
972	elif event.key == 'e' and 'SASD' in plottype:
973	G2frame.ErrorBars = not G2frame.ErrorBars
974	elif event.key == 'b':
975	G2frame.SubBack = not G2frame.SubBack
976	if not G2frame.SubBack:
977	G2frame.SinglePlot = True
978	elif event.key == 'n':
979	if G2frame.Contour:
980	pass
981	else:
982	G2frame.logPlot = not G2frame.logPlot
983	if not G2frame.logPlot:
984	Pattern[0]['Offset'][0] = 0
985	newPlot = True
986	elif event.key == 's' and 'PWDR' in plottype:
987	if G2frame.Contour:
988	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
989	choice.sort()
990	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
991	if dlg.ShowModal() == wx.ID_OK:
992	sel = dlg.GetSelection()
993	G2frame.ContourColor = choice[sel]
994	else:
995	G2frame.ContourColor = 'Paired'
996	dlg.Destroy()
997	elif G2frame.SinglePlot:
998	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
999	if G2frame.plotStyle['sqrtPlot']:
1000	Pattern[0]['delOffset'] = .002
1001	Pattern[0]['refOffset'] = -1.0
1002	Pattern[0]['refDelt'] = .001
1003	else:
1004	Pattern[0]['delOffset'] = .02
1005	Pattern[0]['refOffset'] = -1.0
1006	Pattern[0]['refDelt'] = .01
1007	newPlot = True
1008	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1009	if G2frame.Contour:
1010	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1011	elif Pattern[0]['Offset'][0] < 100.:
1012	Pattern[0]['Offset'][0] += 1.
1013	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1014	if G2frame.Contour:
1015	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1016	elif Pattern[0]['Offset'][0] > 0.:
1017	Pattern[0]['Offset'][0] -= 1.
1018	elif event.key == 'l' and not G2frame.SinglePlot:
1019	Pattern[0]['Offset'][1] -= 1.
1020	elif event.key == 'r' and not G2frame.SinglePlot:
1021	Pattern[0]['Offset'][1] += 1.
1022	elif event.key == 'o' and not G2frame.SinglePlot:
1023	G2frame.Cmax = 1.0
1024	Pattern[0]['Offset'] = [0,0]
1025	elif event.key == 'c' and 'PWDR' in plottype:
1026	newPlot = True
1027	if not G2frame.Contour:
1028	G2frame.SinglePlot = False
1029	Pattern[0]['Offset'] = [0.,0.]
1030	else:
1031	G2frame.SinglePlot = True
1032	G2frame.Contour = not G2frame.Contour
1033	elif event.key == 'q':
1034	if 'PWDR' in plottype:
1035	newPlot = True
1036	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1037	G2frame.plotStyle['dPlot'] = False
1038	elif 'SASD' in plottype:
1039	newPlot = True
1040	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1041	elif event.key == 't' and 'PWDR' in plottype:
1042	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1043	G2frame.plotStyle['qPlot'] = False
1044	newPlot = True
1045	elif event.key == 'm':
1046	G2frame.plotStyle['sqrtPlot'] = False
1047	G2frame.SinglePlot = not G2frame.SinglePlot
1048	newPlot = True
1049	elif event.key in ['+','=']:
1050	if G2frame.PickId:
1051	G2frame.PickId = False
1052	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1053	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1054	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1055	'mitchell','sinc','lanczos']
1056	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1057	if dlg.ShowModal() == wx.ID_OK:
1058	sel = dlg.GetSelection()
1059	G2frame.Interpolate = choice[sel]
1060	else:
1061	G2frame.Interpolate = 'nearest'
1062	dlg.Destroy()
1063	else:
1064	# print 'no binding for key',event.key
1065	#GSASIIpath.IPyBreak()
1066	return
1067	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1068
1069	def OnMotion(event):
1070	xpos = event.xdata
1071	if xpos: #avoid out of frame mouse position
1072	ypos = event.ydata
1073	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1074	try:
1075	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1076	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1077	q = xpos
1078	dsp = 2.*np.pi/q
1079	try:
1080	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1081	except ValueError: #avoid bad value in asin beyond upper limit
1082	pass
1083	elif 'SASD' in plottype:
1084	q = xpos
1085	dsp = 2.*np.pi/q
1086	elif G2frame.plotStyle['dPlot']:
1087	dsp = xpos
1088	q = 2.*np.pi/dsp
1089	xpos = G2lat.Dsp2pos(Parms,xpos)
1090	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1091	xpos = X[xpos]
1092	dsp = G2lat.Pos2dsp(Parms,xpos)
1093	q = 2.*np.pi/dsp
1094	else:
1095	dsp = G2lat.Pos2dsp(Parms,xpos)
1096	q = 2.*np.pi/dsp
1097	if G2frame.Contour: #PWDR only
1098	if 'C' in Parms['Type'][0]:
1099	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1100	else:
1101	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1102	else:
1103	if 'C' in Parms['Type'][0]:
1104	if 'PWDR' in plottype:
1105	if G2frame.plotStyle['sqrtPlot']:
1106	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1107	else:
1108	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1109	elif 'SASD' in plottype:
1110	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1111	else:
1112	if G2frame.plotStyle['sqrtPlot']:
1113	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1114	else:
1115	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1116	if G2frame.itemPicked:
1117	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1118	if G2frame.PickId:
1119	found = []
1120	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1121	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1122	'PWDR' in pickIdText:
1123	indx = -1
1124	if pickIdText in ['Index Peak List','Unit Cells List',]:
1125	indx = -2
1126	if len(HKL):
1127	view = Page.toolbar._views.forward()[0][:2]
1128	wid = view[1]-view[0]
1129	found = HKL[np.where(np.fabs(HKL.T[indx]-xpos) < 0.002*wid)]
1130	if len(found):
1131	if len(found[0]) > 6: #SS reflections
1132	h,k,l,m = found[0][:4]
1133	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1134	else:
1135	h,k,l = found[0][:3]
1136	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1137	else:
1138	Page.canvas.SetToolTipString('')
1139
1140	except TypeError:
1141	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1142
1143	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1144	olderr = np.seterr(invalid='ignore')
1145
1146	def OnPick(event):
1147	if G2frame.itemPicked is not None: return
1148	PatternId = G2frame.PatternId
1149	try:
1150	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1151	except TypeError:
1152	return
1153	PickId = G2frame.PickId
1154	pick = event.artist
1155	mouse = event.mouseevent
1156	xpos = pick.get_xdata()
1157	ypos = pick.get_ydata()
1158	ind = event.ind
1159	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1160	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1161	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1162	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1163	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1164	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1165	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1166	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1167	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1168	data['peaks'].append(XY)
1169	data['sigDict'] = {} #now invalid
1170	G2pdG.UpdatePeakGrid(G2frame,data)
1171	PlotPatterns(G2frame,plotType=plottype)
1172	else: #picked a peak list line
1173	G2frame.itemPicked = pick
1174	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1175	if ind.all() != [0]: #picked a data point
1176	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1177	data = G2frame.PatternTree.GetItemPyData(LimitId)
1178	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1179	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1180	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1181	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1182	if G2frame.ifGetExclude:
1183	excl = [0,0]
1184	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1185	excl[1] = excl[0]+0.1
1186	data.append(excl)
1187	G2frame.ifGetExclude = False
1188	else:
1189	if mouse.button==1:
1190	data[1][0] = min(xy[0],data[1][1])
1191	if mouse.button==3:
1192	data[1][1] = max(xy[0],data[1][0])
1193	G2frame.PatternTree.SetItemPyData(LimitId,data)
1194	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1195	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1196	else: #picked a limit line
1197	G2frame.itemPicked = pick
1198	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1199	if ind.all() != [0]: #picked a data point
1200	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1201	data = G2frame.PatternTree.GetItemPyData(LimitId)
1202	if mouse.button==1:
1203	data[1][0] = min(xy[0],data[1][1])
1204	if mouse.button==3:
1205	data[1][1] = max(xy[0],data[1][0])
1206	G2frame.PatternTree.SetItemPyData(LimitId,data)
1207	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1208	else: #picked a limit line
1209	G2frame.itemPicked = pick
1210	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1211	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1212	G2frame.itemPicked = pick
1213	pick = str(pick)
1214
1215	def OnRelease(event):
1216	if G2frame.itemPicked is None: return
1217	PickId = G2frame.PickId
1218	if str(DifLine[0]) == str(G2frame.itemPicked):
1219	data = G2frame.PatternTree.GetItemPyData(PickId)
1220	ypos = event.ydata
1221	data[0]['delOffset'] = -ypos/Ymax
1222	G2frame.itemPicked = None
1223	G2frame.PatternTree.SetItemPyData(PickId,data)
1224	PlotPatterns(G2frame,plotType=plottype)
1225	return
1226	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1227	xpos = event.xdata
1228	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1229	lines = []
1230	for line in G2frame.Lines:
1231	lines.append(line.get_xdata()[0])
1232	try:
1233	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1234	except ValueError:
1235	lineNo = -1
1236	if lineNo in [0,1] or lineNo in exclLines:
1237	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1238	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1239	id = lineNo/2+1
1240	id2 = lineNo%2
1241	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1242	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1243	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1244	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1245	else:
1246	limits[id][id2] = xpos
1247	if id > 1 and limits[id][0] > limits[id][1]:
1248	limits[id].reverse()
1249	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1250	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1251	G2frame.PatternTree.SetItemPyData(LimitId,limits)
1252	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1253	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1254	elif lineNo > 1:
1255	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1256	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1257	if event.button == 3:
1258	del peaks['peaks'][lineNo-2]
1259	else:
1260	if G2frame.plotStyle['qPlot']:
1261	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1262	elif G2frame.plotStyle['dPlot']:
1263	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1264	else:
1265	peaks['peaks'][lineNo-2][0] = xpos
1266	peaks['sigDict'] = {} #no longer valid
1267	G2frame.PatternTree.SetItemPyData(PeakId,peaks)
1268	G2pdG.UpdatePeakGrid(G2frame,peaks)
1269	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1270	lines = []
1271	for line in G2frame.Lines:
1272	lines.append(line.get_xdata()[0])
1273	try:
1274	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1275	except ValueError:
1276	lineNo = -1
1277	if lineNo in [0,1]:
1278	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1279	data = G2frame.PatternTree.GetItemPyData(LimitId)
1280	data[1][lineNo] = xpos
1281	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1282	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1283	G2frame.PatternTree.SetItemPyData(LimitId,data)
1284	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1285	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1286	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1287	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1288	if 'line' not in pick: #avoid data points, etc.
1289	data = G2frame.PatternTree.GetItemPyData(PickId)
1290	num = Phases.keys().index(pick)
1291	if num:
1292	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1293	else: #1st row of refl ticks
1294	data[0]['refOffset'] = event.ydata
1295	G2frame.PatternTree.SetItemPyData(PickId,data)
1296	PlotPatterns(G2frame,plotType=plottype)
1297	G2frame.itemPicked = None
1298
1299	try:
1300	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1301	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1302	if not newPlot:
1303	Plot = Page.figure.gca() #get previous powder plot & get limits
1304	xylim = Plot.get_xlim(),Plot.get_ylim()
1305	Page.figure.clf()
1306	Plot = Page.figure.gca() #get a fresh plot after clf()
1307	except ValueError:
1308	if plottype == 'SASD':
1309	G2frame.logPlot = True
1310	G2frame.ErrorBars = True
1311	newPlot = True
1312	G2frame.Cmax = 1.0
1313	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1314	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1315	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1316	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1317	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1318	Page.canvas.mpl_connect('pick_event', OnPick)
1319	Page.canvas.mpl_connect('button_release_event', OnRelease)
1320	Page.canvas.mpl_connect('button_press_event',OnPress)
1321	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1322	Page.SetFocus()
1323	G2frame.G2plotNB.status.DestroyChildren()
1324	if G2frame.Contour:
1325	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1326	'i: interpolation method','s: color scheme','c: contour off')
1327	else:
1328	if G2frame.logPlot:
1329	if 'PWDR' in plottype:
1330	if G2frame.SinglePlot:
1331	Page.Choice = (' key press','n: log(I) off',
1332	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1333	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1334	else:
1335	Page.Choice = (' key press','n: log(I) off',
1336	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1337	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1338	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1339	elif 'SASD' in plottype:
1340	if G2frame.SinglePlot:
1341	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1342	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1343	else:
1344	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1345	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1346	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1347	else:
1348	if 'PWDR' in plottype:
1349	if G2frame.SinglePlot:
1350	Page.Choice = (' key press',
1351	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1352	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1353	'w: toggle divide by sig','+: no selection')
1354	else:
1355	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1356	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1357	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1358	'w: toggle divide by sig','+: no selection')
1359	elif 'SASD' in plottype:
1360	if G2frame.SinglePlot:
1361	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1362	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1363	else:
1364	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1365	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1366	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1367
1368	Page.keyPress = OnPlotKeyPress
1369	PickId = G2frame.PickId
1370	PatternId = G2frame.PatternId
1371	colors=['b','g','r','c','m','k']
1372	Lines = []
1373	exclLines = []
1374	if G2frame.SinglePlot and PatternId:
1375	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1376	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1377	PlotList = [Pattern,]
1378	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1379	G2frame.PatternId, 'Instrument Parameters'))
1380	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1381	ParmList = [Parms,]
1382	SampleList = [Sample,]
1383	Title = Pattern[-1]
1384	else:
1385	Title = os.path.split(G2frame.GSASprojectfile)[1]
1386	PlotList = []
1387	ParmList = []
1388	SampleList = []
1389	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1390	while item:
1391	if plottype in G2frame.PatternTree.GetItemText(item):
1392	Pattern = G2frame.PatternTree.GetItemPyData(item)
1393	if len(Pattern) < 3: # put name on end if needed
1394	Pattern.append(G2frame.PatternTree.GetItemText(item))
1395	if 'Offset' not in Pattern[0]: #plot offset data
1396	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1397	PlotList.append(Pattern)
1398	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1399	item,'Instrument Parameters'))[0])
1400	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1401	item, 'Sample Parameters')))
1402	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1403	lenX = 0
1404	if PickId:
1405	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
1406	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1407	HKL = []
1408	if Phases:
1409	try:
1410	for peak in Phases[G2frame.RefList]['RefList']:
1411	if len(peak) > 15:
1412	HKL.append(peak[:7]) #SS reflection list - need peak[:7]
1413	else:
1414	HKL.append(peak[:6])
1415	except TypeError: #old style patch
1416	for peak in Phases[G2frame.RefList]:
1417	HKL.append(peak[:6])
1418	HKL = np.array(HKL)
1419	else:
1420	HKL = np.array(G2frame.HKL)
1421	Ymax = None
1422	for Pattern in PlotList:
1423	xye = Pattern[1]
1424	if xye[1] is None: continue
1425	if Ymax is None: Ymax = max(xye[1])
1426	Ymax = max(Ymax,max(xye[1]))
1427	if Ymax is None: return # nothing to plot
1428	offsetX = Pattern[0]['Offset'][1]
1429	offsetY = Pattern[0]['Offset'][0]
1430	if G2frame.logPlot:
1431	Title = 'log('+Title+')'
1432	Plot.set_title(Title)
1433	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1434	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1435	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1436	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1437	else:
1438	if 'C' in ParmList[0]['Type'][0]:
1439	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1440	else:
1441	if G2frame.Contour:
1442	Plot.set_xlabel(r'Channel no.',fontsize=16)
1443	else:
1444	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1445	if G2frame.Weight:
1446	if 'PWDR' in plottype:
1447	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1448	elif 'SASD' in plottype:
1449	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1450	else:
1451	if 'C' in ParmList[0]['Type'][0]:
1452	if 'PWDR' in plottype:
1453	if G2frame.plotStyle['sqrtPlot']:
1454	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1455	else:
1456	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1457	elif 'SASD' in plottype:
1458	if G2frame.sqPlot:
1459	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1460	else:
1461	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1462	else:
1463	if G2frame.plotStyle['sqrtPlot']:
1464	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1465	else:
1466	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1467	if G2frame.Contour:
1468	ContourZ = []
1469	ContourY = []
1470	Nseq = 0
1471	for N,Pattern in enumerate(PlotList):
1472	Parms = ParmList[N]
1473	Sample = SampleList[N]
1474	if 'C' in Parms['Type'][0]:
1475	wave = G2mth.getWave(Parms)
1476	else:
1477	difC = Parms['difC'][1]
1478	ifpicked = False
1479	LimitId = 0
1480	if Pattern[1] is None: continue # skip over uncomputed simulations
1481	xye = ma.array(ma.getdata(Pattern[1]))
1482	Zero = Parms.get('Zero',[0.,0.])[1]
1483	if PickId:
1484	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1485	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1486	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1487	excls = limits[2:]
1488	for excl in excls:
1489	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1490	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1491	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1492	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1493	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1494	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1495	X = G2lat.Pos2dsp(Parms,xye[0])
1496	else:
1497	X = xye[0]
1498	if not lenX:
1499	lenX = len(X)
1500	if 'PWDR' in plottype:
1501	if G2frame.plotStyle['sqrtPlot']:
1502	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1503	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1504	np.seterr(invalid=olderr['invalid'])
1505	else:
1506	Y = xye[1]+offsetYNYmax/100.0
1507	elif 'SASD' in plottype:
1508	B = xye[5]
1509	if G2frame.sqPlot:
1510	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1511	else:
1512	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1513	if LimitId and ifpicked:
1514	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1515	lims = limits[1]
1516	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1517	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1518	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1519	lims = G2lat.Pos2dsp(Parms,lims)
1520	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1521	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1522	for i,item in enumerate(limits[2:]):
1523	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1524	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1525	exclLines += [2i+2,2i+3]
1526	if G2frame.Contour:
1527	if lenX == len(X):
1528	ContourY.append(N)
1529	ContourZ.append(Y)
1530	if 'C' in ParmList[0]['Type'][0]:
1531	ContourX = X
1532	else: #'T'OF
1533	ContourX = range(lenX)
1534	Nseq += 1
1535	Plot.set_ylabel('Data sequence',fontsize=12)
1536	else:
1537	if 'SASD' in plottype and G2frame.logPlot:
1538	X = (1.01)(offsetXN)
1539	else:
1540	X += offsetX.005N
1541	Xum = ma.getdata(X)
1542	DifLine = ['']
1543	if ifpicked:
1544	if G2frame.plotStyle['sqrtPlot']:
1545	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1546	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1547	np.seterr(invalid=olderr['invalid'])
1548	else:
1549	Z = xye[3]+offsetYNYmax/100.0
1550	if 'PWDR' in plottype:
1551	if G2frame.plotStyle['sqrtPlot']:
1552	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1553	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1554	np.seterr(invalid=olderr['invalid'])
1555	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1556	else:
1557	W = xye[4]+offsetYNYmax/100.0
1558	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1559	elif 'SASD' in plottype:
1560	if G2frame.sqPlot:
1561	W = xye[4]X*4
1562	Z = xye[3]X*4
1563	B = BX*4
1564	else:
1565	W = xye[4]
1566	if G2frame.SubBack:
1567	YB = Y-B
1568	ZB = Z
1569	else:
1570	YB = Y
1571	ZB = Z+B
1572	Plot.set_yscale("log",nonposy='mask')
1573	if np.any(W>0.):
1574	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1575	else:
1576	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1577	if G2frame.logPlot:
1578	if 'PWDR' in plottype:
1579	Plot.set_yscale("log",nonposy='mask')
1580	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1581	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1582	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1583	elif 'SASD' in plottype:
1584	Plot.set_xscale("log",nonposx='mask')
1585	Ibeg = np.searchsorted(X,limits[1][0])
1586	Ifin = np.searchsorted(X,limits[1][1])
1587	if G2frame.Weight:
1588	Plot.set_yscale("linear")
1589	DS = (YB-ZB)*np.sqrt(xye[2])
1590	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1591	Plot.axhline(0.,color=wx.BLACK)
1592	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1593	else:
1594	Plot.set_yscale("log",nonposy='mask')
1595	if G2frame.ErrorBars:
1596	if G2frame.sqPlot:
1597	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1598	ecolor=colors[N%6],picker=3.,clip_on=False)
1599	else:
1600	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1601	ecolor=colors[N%6],picker=3.,clip_on=False)
1602	else:
1603	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1604	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1605	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1606	elif G2frame.Weight and 'PWDR' in plottype:
1607	DY = xye[1]*np.sqrt(xye[2])
1608	Ymax = max(DY)
1609	DZ = xye[3]*np.sqrt(xye[2])
1610	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1611	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1612	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1613	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1614	Plot.axhline(0.,color=wx.BLACK)
1615	else:
1616	if G2frame.SubBack:
1617	if 'PWDR' in plottype:
1618	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1619	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1620	else:
1621	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1622	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1623	else:
1624	if 'PWDR' in plottype:
1625	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1626	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1627	else:
1628	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1629	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1630	if 'PWDR' in plottype:
1631	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1632	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1633	Plot.axhline(0.,color=wx.BLACK)
1634	Page.canvas.SetToolTipString('')
1635	if PickId:
1636	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1637	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1638	Page.canvas.SetToolTipString(tip)
1639	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1640	for item in data['peaks']:
1641	if G2frame.plotStyle['qPlot']:
1642	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1643	elif G2frame.plotStyle['dPlot']:
1644	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1645	else:
1646	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1647	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1648	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1649	Page.canvas.SetToolTipString(tip)
1650	data = G2frame.LimitsTable.GetData()
1651
1652	else: #not picked
1653	if G2frame.logPlot:
1654	if 'PWDR' in plottype:
1655	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1656	elif 'SASD' in plottype:
1657	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1658	else:
1659	if 'PWDR' in plottype:
1660	Plot.plot(X,Y,colors[N%6],picker=False)
1661	elif 'SASD' in plottype:
1662	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1663	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1664
1665	if G2frame.logPlot and 'PWDR' in plottype:
1666	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1667	if PickId and not G2frame.Contour:
1668	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1669	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1670	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))
1671	if not len(peaks): return # are there any peaks?
1672	for peak in peaks[0]:
1673	if peak[2]:
1674	if G2frame.plotStyle['qPlot']:
1675	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1676	if G2frame.plotStyle['dPlot']:
1677	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1678	else:
1679	Plot.axvline(peak[0],color='b')
1680	for hkl in G2frame.HKL:
1681	clr = 'r'
1682	if len(hkl) > 6 and hkl[3]:
1683	clr = 'g'
1684	if G2frame.plotStyle['qPlot']:
1685	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1686	if G2frame.plotStyle['dPlot']:
1687	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1688	else:
1689	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1690	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1691	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1692	refColors=['b','r','c','g','m','k']
1693	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1694	for pId,phase in enumerate(Phases):
1695	try: #patch for old style reflection lists
1696	peaks = Phases[phase]['RefList']
1697	except TypeError:
1698	peaks = Phases[phase]
1699	if not len(peaks):
1700	continue
1701	if Phases[phase].get('Super',False):
1702	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1703	else:
1704	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1705	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1706	if G2frame.plotStyle['qPlot']:
1707	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1708	elif G2frame.plotStyle['dPlot']:
1709	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1710	else:
1711	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1712	if len(Phases):
1713	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1714	if handles:
1715	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1716
1717	if G2frame.Contour:
1718	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1719	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1720	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1721	Page.figure.colorbar(Img)
1722	else:
1723	G2frame.Lines = Lines
1724	if not newPlot:
1725	Page.toolbar.push_current()
1726	Plot.set_xlim(xylim[0])
1727	Plot.set_ylim(xylim[1])
1728	# xylim = []
1729	Page.toolbar.push_current()
1730	Page.toolbar.draw()
1731	else:
1732	Page.canvas.draw()
1733	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1734	# and sqrt(-ve) in np.where usage
1735	# G2frame.Pwdr = True
1736
1737	################################################################################
1738	##### PlotDeltSig
1739	################################################################################
1740
1741	def PlotDeltSig(G2frame,kind):
1742	'needs a doc string'
1743	try:
1744	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1745	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1746	Page.figure.clf()
1747	Plot = Page.figure.gca() #get a fresh plot after clf()
1748	except ValueError:
1749	newPlot = True
1750	G2frame.Cmax = 1.0
1751	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1752	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1753	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1754	Page.Choice = None
1755	PatternId = G2frame.PatternId
1756	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1757	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1758	wtFactor = Pattern[0]['wtFactor']
1759	if kind == 'PWDR':
1760	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1761	xye = np.array(Pattern[1])
1762	xmin = np.searchsorted(xye[0],limits[0])
1763	xmax = np.searchsorted(xye[0],limits[1])
1764	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1765	elif kind == 'HKLF':
1766	refl = Pattern[1]
1767	DS = []
1768	for ref in refl:
1769	if ref[6] > 0.:
1770	DS.append((ref[5]-ref[7])/ref[6])
1771	Page.SetFocus()
1772	G2frame.G2plotNB.status.DestroyChildren()
1773	DS.sort()
1774	EDS = np.zeros_like(DS)
1775	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1776	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1777	T = np.sqrt(np.log(1.0/DX**2))
1778	top = 2.515517+0.802853T+0.010328T**2
1779	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1780	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1781	low1 = np.searchsorted(EDS,-1.)
1782	hi1 = np.searchsorted(EDS,1.)
1783	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1784	frac = 100.*(hi1-low1)/len(DS)
1785	G2frame.G2plotNB.status.SetStatusText( \
1786	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1787	Plot.set_title('Normal probability for '+Pattern[-1])
1788	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1789	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1790	Plot.plot(EDS,DS,'r+',label='result')
1791	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1792	Plot.legend(loc='upper left')
1793	np.seterr(invalid='warn')
1794	Page.canvas.draw()
1795
1796	################################################################################
1797	##### PlotISFG
1798	################################################################################
1799
1800	def PlotISFG(G2frame,newPlot=False,type=''):
1801	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1802	or multiple plots with waterfall and contour plots as options
1803	'''
1804	if not type:
1805	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1806	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1807	return
1808	superMinusOne = unichr(0xaf)+unichr(0xb9)
1809
1810	def OnPlotKeyPress(event):
1811	newPlot = False
1812	if event.key == 'u':
1813	if G2frame.Contour:
1814	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1815	elif Pattern[0]['Offset'][0] < 100.:
1816	Pattern[0]['Offset'][0] += 1.
1817	elif event.key == 'd':
1818	if G2frame.Contour:
1819	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1820	elif Pattern[0]['Offset'][0] > 0.:
1821	Pattern[0]['Offset'][0] -= 1.
1822	elif event.key == 'l':
1823	Pattern[0]['Offset'][1] -= 1.
1824	elif event.key == 'r':
1825	Pattern[0]['Offset'][1] += 1.
1826	elif event.key == 'o':
1827	Pattern[0]['Offset'] = [0,0]
1828	elif event.key == 'c':
1829	newPlot = True
1830	G2frame.Contour = not G2frame.Contour
1831	if not G2frame.Contour:
1832	G2frame.SinglePlot = False
1833	Pattern[0]['Offset'] = [0.,0.]
1834	elif event.key == 's':
1835	if G2frame.Contour:
1836	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1837	choice.sort()
1838	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1839	if dlg.ShowModal() == wx.ID_OK:
1840	sel = dlg.GetSelection()
1841	G2frame.ContourColor = choice[sel]
1842	else:
1843	G2frame.ContourColor = 'Paired'
1844	dlg.Destroy()
1845	else:
1846	G2frame.SinglePlot = not G2frame.SinglePlot
1847	elif event.key == 'i': #for smoothing contour plot
1848	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1849	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1850	'mitchell','sinc','lanczos']
1851	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1852	if dlg.ShowModal() == wx.ID_OK:
1853	sel = dlg.GetSelection()
1854	G2frame.Interpolate = choice[sel]
1855	else:
1856	G2frame.Interpolate = 'nearest'
1857	dlg.Destroy()
1858	elif event.key == 't' and not G2frame.Contour:
1859	G2frame.Legend = not G2frame.Legend
1860	PlotISFG(G2frame,newPlot=newPlot,type=type)
1861
1862	def OnKeyBox(event):
1863	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1864	event.key = cb.GetValue()[0]
1865	cb.SetValue(' key press')
1866	wx.CallAfter(OnPlotKeyPress,event)
1867	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
1868
1869	def OnMotion(event):
1870	xpos = event.xdata
1871	if xpos: #avoid out of frame mouse position
1872	ypos = event.ydata
1873	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1874	try:
1875	if G2frame.Contour:
1876	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
1877	else:
1878	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
1879	except TypeError:
1880	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1881
1882	xylim = []
1883	try:
1884	plotNum = G2frame.G2plotNB.plotList.index(type)
1885	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1886	if not newPlot:
1887	Plot = Page.figure.gca() #get previous plot & get limits
1888	xylim = Plot.get_xlim(),Plot.get_ylim()
1889	Page.figure.clf()
1890	Plot = Page.figure.gca()
1891	except ValueError:
1892	newPlot = True
1893	G2frame.Cmax = 1.0
1894	Plot = G2frame.G2plotNB.addMpl(type).gca()
1895	plotNum = G2frame.G2plotNB.plotList.index(type)
1896	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1897	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1898	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1899
1900	Page.SetFocus()
1901	G2frame.G2plotNB.status.DestroyChildren()
1902	if G2frame.Contour:
1903	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
1904	'i: interpolation method','s: color scheme','c: contour off')
1905	else:
1906	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
1907	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
1908	Page.keyPress = OnPlotKeyPress
1909	PatternId = G2frame.PatternId
1910	PickId = G2frame.PickId
1911	Plot.set_title(type)
1912	if type == 'G(R)':
1913	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
1914	else:
1915	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
1916	Plot.set_ylabel(r''+type,fontsize=14)
1917	colors=['b','g','r','c','m','k']
1918	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
1919	Pattern = []
1920	if G2frame.SinglePlot:
1921	name = G2frame.PatternTree.GetItemText(PatternId)
1922	name = type+name[4:]
1923	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
1924	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1925	if Pattern:
1926	Pattern.append(name)
1927	PlotList = [Pattern,]
1928	else:
1929	PlotList = []
1930	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1931	while item:
1932	if 'PDF' in G2frame.PatternTree.GetItemText(item):
1933	name = type+G2frame.PatternTree.GetItemText(item)[4:]
1934	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
1935	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1936	if Pattern:
1937	Pattern.append(name)
1938	PlotList.append(Pattern)
1939	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1940	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
1941	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
1942	Xb = [0.,10.]
1943	Yb = [0.,-40.np.pinumbDen]
1944	Ymax = 1.0
1945	lenX = 0
1946	for Pattern in PlotList:
1947	try:
1948	xye = Pattern[1]
1949	except IndexError:
1950	return
1951	Ymax = max(Ymax,max(xye[1]))
1952	offset = Pattern[0]['Offset'][0]*Ymax/100.0
1953	if G2frame.Contour:
1954	ContourZ = []
1955	ContourY = []
1956	Nseq = 0
1957	for N,Pattern in enumerate(PlotList):
1958	xye = Pattern[1]
1959	if PickId:
1960	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1961	X = xye[0]
1962	if not lenX:
1963	lenX = len(X)
1964	Y = xye[1]+offset*N
1965	if G2frame.Contour:
1966	if lenX == len(X):
1967	ContourY.append(N)
1968	ContourZ.append(Y)
1969	ContourX = X
1970	Nseq += 1
1971	Plot.set_ylabel('Data sequence',fontsize=12)
1972	else:
1973	X = xye[0]+Pattern[0]['Offset'][1].005N
1974	if ifpicked:
1975	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1976	Page.canvas.SetToolTipString('')
1977	else:
1978	if G2frame.Legend:
1979	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
1980	else:
1981	Plot.plot(X,Y,colors[N%6],picker=False)
1982	if type == 'G(R)':
1983	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
1984	elif type == 'F(Q)':
1985	Plot.axhline(0.,color=wx.BLACK)
1986	elif type == 'S(Q)':
1987	Plot.axhline(1.,color=wx.BLACK)
1988	if G2frame.Contour:
1989	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1990	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1991	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1992	Page.figure.colorbar(Img)
1993	elif G2frame.Legend:
1994	Plot.legend(loc='best')
1995	if not newPlot:
1996	Page.toolbar.push_current()
1997	Plot.set_xlim(xylim[0])
1998	Plot.set_ylim(xylim[1])
1999	xylim = []
2000	Page.toolbar.push_current()
2001	Page.toolbar.draw()
2002	else:
2003	Page.canvas.draw()
2004
2005	################################################################################
2006	##### PlotCalib
2007	################################################################################
2008
2009	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2010	'''plot of CW or TOF peak calibration
2011	'''
2012	def OnMotion(event):
2013	xpos = event.xdata
2014	if xpos: #avoid out of frame mouse position
2015	ypos = event.ydata
2016	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2017	try:
2018	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2019	except TypeError:
2020	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2021	found = []
2022	wid = 1
2023	view = Page.toolbar._views.forward()
2024	if view:
2025	view = view[0][:2]
2026	wid = view[1]-view[0]
2027	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2028	if len(found):
2029	pos = found[0][1]
2030	if 'C' in Inst['Type'][0]:
2031	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2032	else:
2033	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2034	else:
2035	Page.canvas.SetToolTipString('')
2036
2037	Title = 'Position calibration'
2038	try:
2039	plotNum = G2frame.G2plotNB.plotList.index(Title)
2040	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2041	if not newPlot:
2042	Plot = Page.figure.gca()
2043	xylim = Plot.get_xlim(),Plot.get_ylim()
2044	Page.figure.clf()
2045	Plot = Page.figure.gca()
2046	except ValueError:
2047	newPlot = True
2048	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2049	plotNum = G2frame.G2plotNB.plotList.index(Title)
2050	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2051	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2052
2053	Page.Choice = None
2054	Page.SetFocus()
2055	G2frame.G2plotNB.status.DestroyChildren()
2056	Plot.set_title(Title)
2057	Plot.set_xlabel(r'd-spacing',fontsize=14)
2058	if 'C' in Inst['Type'][0]:
2059	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2060	else:
2061	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2062	for ixy,xyw in enumerate(XY):
2063	if len(xyw) > 2:
2064	X,Y,W = xyw
2065	else:
2066	X,Y = xyw
2067	W = 0.
2068	Yc = G2lat.Dsp2pos(Inst,X)
2069	if 'C' in Inst['Type'][0]:
2070	Y = Y-Yc
2071	E = Sigs[ixy]
2072	bin = W/2.
2073	else:
2074	Y = (Y-Yc)/Yc
2075	E = Sigs[ixy]/Yc
2076	bin = W/(2.*Yc)
2077	if E:
2078	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2079	if ixy:
2080	Plot.plot(X,Y,'kx',picker=3)
2081	else:
2082	Plot.plot(X,Y,'kx',label='peak')
2083	if W:
2084	if ixy:
2085	Plot.plot(X,bin,'b+')
2086	else:
2087	Plot.plot(X,bin,'b+',label='bin width')
2088	Plot.plot(X,-bin,'b+')
2089	Plot.axhline(0.,color='r',linestyle='--')
2090	Plot.legend(loc='best')
2091	if not newPlot:
2092	Page.toolbar.push_current()
2093	Plot.set_xlim(xylim[0])
2094	Plot.set_ylim(xylim[1])
2095	# xylim = []
2096	Page.toolbar.push_current()
2097	Page.toolbar.draw()
2098	else:
2099	Page.canvas.draw()
2100
2101	################################################################################
2102	##### PlotXY
2103	################################################################################
2104
2105	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2106	'''simple plot of xy data, used for diagnostic purposes
2107	'''
2108	def OnMotion(event):
2109	xpos = event.xdata
2110	if xpos: #avoid out of frame mouse position
2111	ypos = event.ydata
2112	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2113	try:
2114	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2115	except TypeError:
2116	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2117
2118	try:
2119	plotNum = G2frame.G2plotNB.plotList.index(Title)
2120	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2121	if not newPlot:
2122	Plot = Page.figure.gca()
2123	xylim = Plot.get_xlim(),Plot.get_ylim()
2124	Page.figure.clf()
2125	Plot = Page.figure.gca()
2126	except ValueError:
2127	newPlot = True
2128	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2129	plotNum = G2frame.G2plotNB.plotList.index(Title)
2130	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2131	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2132
2133	Page.Choice = None
2134	Page.SetFocus()
2135	G2frame.G2plotNB.status.DestroyChildren()
2136	Plot.set_title(Title)
2137	if labelX:
2138	Plot.set_xlabel(r''+labelX,fontsize=14)
2139	else:
2140	Plot.set_xlabel(r'X',fontsize=14)
2141	if labelY:
2142	Plot.set_ylabel(r''+labelY,fontsize=14)
2143	else:
2144	Plot.set_ylabel(r'Y',fontsize=14)
2145	colors=['b','g','r','c','m','k']
2146	for ixy,xy in enumerate(XY):
2147	X,Y = xy
2148	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2149	if len(XY2):
2150	for ixy,xy in enumerate(XY2):
2151	X,Y = xy
2152	Plot.plot(X,Y,colors[ixy%6],picker=False)
2153	if not newPlot:
2154	Page.toolbar.push_current()
2155	Plot.set_xlim(xylim[0])
2156	Plot.set_ylim(xylim[1])
2157	xylim = []
2158	Page.toolbar.push_current()
2159	Page.toolbar.draw()
2160	else:
2161	Page.canvas.draw()
2162
2163	################################################################################
2164	##### PlotStrain
2165	################################################################################
2166
2167	def PlotStrain(G2frame,data,newPlot=False):
2168	'''plot of strain data, used for diagnostic purposes
2169	'''
2170	def OnMotion(event):
2171	xpos = event.xdata
2172	if xpos: #avoid out of frame mouse position
2173	ypos = event.ydata
2174	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2175	try:
2176	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2177	except TypeError:
2178	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2179
2180	try:
2181	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2182	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2183	if not newPlot:
2184	Plot = Page.figure.gca()
2185	xylim = Plot.get_xlim(),Plot.get_ylim()
2186	Page.figure.clf()
2187	Plot = Page.figure.gca()
2188	except ValueError:
2189	newPlot = True
2190	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2191	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2192	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2193	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2194
2195	Page.Choice = None
2196	Page.SetFocus()
2197	G2frame.G2plotNB.status.DestroyChildren()
2198	Plot.set_title('Strain')
2199	Plot.set_ylabel(r'd-spacing',fontsize=14)
2200	Plot.set_xlabel(r'Azimuth',fontsize=14)
2201	colors=['b','g','r','c','m','k']
2202	for N,item in enumerate(data['d-zero']):
2203	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2204	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2205	Y,X = np.array(item['ImtaCalc'])
2206	Plot.plot(X,Y,colors[N%6],picker=False)
2207	if not newPlot:
2208	Page.toolbar.push_current()
2209	Plot.set_xlim(xylim[0])
2210	Plot.set_ylim(xylim[1])
2211	xylim = []
2212	Page.toolbar.push_current()
2213	Page.toolbar.draw()
2214	else:
2215	Page.canvas.draw()
2216
2217	################################################################################
2218	##### PlotSASDSizeDist
2219	################################################################################
2220
2221	def PlotSASDSizeDist(G2frame):
2222
2223	def OnPageChanged(event):
2224	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2225	if 'Powder' in PlotText:
2226	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2227	elif 'Size' in PlotText:
2228	PlotSASDSizeDist(G2frame)
2229
2230	def OnMotion(event):
2231	xpos = event.xdata
2232	if xpos: #avoid out of frame mouse position
2233	ypos = event.ydata
2234	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2235	try:
2236	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2237	except TypeError:
2238	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2239
2240	try:
2241	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2242	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2243	Page.figure.clf()
2244	Plot = Page.figure.gca() #get a fresh plot after clf()
2245	except ValueError:
2246	newPlot = True
2247	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2248	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2249	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2250	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2251	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2252	Page.Choice = None
2253	Page.SetFocus()
2254	PatternId = G2frame.PatternId
2255	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2256	Bins,Dbins,BinMag = data['Size']['Distribution']
2257	Plot.set_title('Size Distribution')
2258	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2259	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2260	if data['Size']['logBins']:
2261	Plot.set_xscale("log",nonposy='mask')
2262	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2263	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2264	if 'Size Calc' in data:
2265	Rbins,Dist = data['Size Calc']
2266	for i in range(len(Rbins)):
2267	if len(Rbins[i]):
2268	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2269	Page.canvas.draw()
2270
2271	################################################################################
2272	##### PlotPowderLines
2273	################################################################################
2274
2275	def PlotPowderLines(G2frame):
2276	''' plotting of powder lines (i.e. no powder pattern) as sticks
2277	'''
2278	global HKL
2279
2280	def OnMotion(event):
2281	xpos = event.xdata
2282	if xpos: #avoid out of frame mouse position
2283	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2284	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2285	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2286	found = []
2287	if len(HKL):
2288	view = Page.toolbar._views.forward()[0][:2]
2289	wid = view[1]-view[0]
2290	found = HKL[np.where(np.fabs(HKL.T[-1]-xpos) < 0.002*wid)]
2291	if len(found):
2292	h,k,l = found[0][:3]
2293	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2294	else:
2295	Page.canvas.SetToolTipString('')
2296
2297	try:
2298	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2299	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2300	Page.figure.clf()
2301	Plot = Page.figure.gca()
2302	except ValueError:
2303	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2304	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2305	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2306	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2307
2308	Page.Choice = None
2309	Page.SetFocus()
2310	Plot.set_title('Powder Pattern Lines')
2311	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2312	PickId = G2frame.PickId
2313	PatternId = G2frame.PatternId
2314	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2315	for peak in peaks:
2316	Plot.axvline(peak[0],color='b')
2317	HKL = np.array(G2frame.HKL)
2318	for hkl in G2frame.HKL:
2319	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2320	xmin = peaks[0][0]
2321	xmax = peaks[-1][0]
2322	delt = xmax-xmin
2323	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2324	Plot.set_xlim(xlim)
2325	Page.canvas.draw()
2326	Page.toolbar.push_current()
2327
2328	################################################################################
2329	##### PlotPeakWidths
2330	################################################################################
2331
2332	def PlotPeakWidths(G2frame):
2333	''' Plotting of instrument broadening terms as function of 2-theta
2334	Seen when "Instrument Parameters" chosen from powder pattern data tree
2335	'''
2336	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2337	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2338	gamFW = lambda s,g: np.exp(np.log(s*5+2.69269s*4g+2.42843s3g*2+4.47163s*2g*3+0.07842sg4+g*5)/5.)
2339	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2340	PatternId = G2frame.PatternId
2341	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2342	if limitID:
2343	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2344	else:
2345	return
2346	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2347	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2348	if 'C' in Parms['Type'][0]:
2349	lam = G2mth.getWave(Parms)
2350	else:
2351	difC = Parms['difC'][0]
2352	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2353	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2354	except TypeError:
2355	print "Your peak list needs reformatting...",
2356	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2357	G2frame.PatternTree.SelectItem(item)
2358	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2359	G2frame.PatternTree.SelectItem(item)
2360	print "done"
2361	return
2362	try:
2363	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2364	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2365	Page.figure.clf()
2366	Plot = Page.figure.gca()
2367	except ValueError:
2368	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2369	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2370	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2371	Page.Choice = None
2372	Page.SetFocus()
2373
2374	Page.canvas.SetToolTipString('')
2375	colors=['b','g','r','c','m','k']
2376	X = []
2377	Y = []
2378	Z = []
2379	W = []
2380	if 'C' in Parms['Type'][0]:
2381	Plot.set_title('Instrument and sample peak widths')
2382	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2383	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2384	try:
2385	Xmin,Xmax = limits[1]
2386	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2387	Q = 4.np.pinpsind(X/2.)/lam
2388	Z = np.ones_like(X)
2389	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2390	s = 1.17741np.sqrt(data[4])np.pi/18000.
2391	g = data[6]*np.pi/18000.
2392	G = G2pwd.getgamFW(g,s)
2393	Y = s/nptand(X/2.)
2394	Z = g/nptand(X/2.)
2395	W = G/nptand(X/2.)
2396	Plot.plot(Q,Y,color='r',label='Gaussian')
2397	Plot.plot(Q,Z,color='g',label='Lorentzian')
2398	Plot.plot(Q,W,color='b',label='G+L')
2399
2400	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2401	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2402	gf = fit[6]*np.pi/18000.
2403	Gf = G2pwd.getgamFW(gf,sf)
2404	Yf = sf/nptand(X/2.)
2405	Zf = gf/nptand(X/2.)
2406	Wf = Gf/nptand(X/2.)
2407	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2408	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2409	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2410
2411	X = []
2412	Y = []
2413	Z = []
2414	W = []
2415	V = []
2416	for peak in peaks:
2417	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2418	try:
2419	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2420	except ValueError:
2421	s = 0.01
2422	g = peak[6]*math.pi/18000.
2423	G = G2pwd.getgamFW(g,s)
2424	Y.append(s/tand(peak[0]/2.))
2425	Z.append(g/tand(peak[0]/2.))
2426	W.append(G/tand(peak[0]/2.))
2427	if len(peaks):
2428	Plot.plot(X,Y,'+',color='r',label='G peak')
2429	Plot.plot(X,Z,'+',color='g',label='L peak')
2430	Plot.plot(X,W,'+',color='b',label='G+L peak')
2431	Plot.legend(loc='best')
2432	Page.canvas.draw()
2433	except ValueError:
2434	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2435	'%.3f'%(2*theta)
2436	G2frame.G2plotNB.Delete('Peak Widths')
2437	else: #'T'OF
2438	Plot.set_title('Instrument and sample peak coefficients')
2439	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2440	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2441	Xmin,Xmax = limits[1]
2442	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2443	Z = np.ones_like(T)
2444	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2445	ds = T/difC
2446	Q = 2.*np.pi/ds
2447	A = data[4]
2448	B = data[6]
2449	S = 1.17741*np.sqrt(data[8])/T
2450	G = data[10]/T
2451	Plot.plot(Q,A,color='r',label='Alpha')
2452	Plot.plot(Q,B,color='g',label='Beta')
2453	Plot.plot(Q,S,color='b',label='Gaussian')
2454	Plot.plot(Q,G,color='m',label='Lorentzian')
2455
2456	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2457	ds = T/difC
2458	Q = 2.*np.pi/ds
2459	Af = fit[4]
2460	Bf = fit[6]
2461	Sf = 1.17741*np.sqrt(fit[8])/T
2462	Gf = fit[10]/T
2463	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2464	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2465	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2466	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2467
2468	T = []
2469	A = []
2470	B = []
2471	S = []
2472	G = []
2473	W = []
2474	Q = []
2475	V = []
2476	for peak in peaks:
2477	T.append(peak[0])
2478	A.append(peak[4])
2479	B.append(peak[6])
2480	Q.append(2.np.pidifC/peak[0])
2481	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2482	G.append(peak[10]/peak[0])
2483
2484
2485	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2486	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2487	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2488	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2489	Plot.legend(loc='best')
2490	Page.canvas.draw()
2491
2492
2493	################################################################################
2494	##### PlotSizeStrainPO
2495	################################################################################
2496
2497	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2498	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2499	'''
2500
2501	PatternId = G2frame.PatternId
2502	generalData = data['General']
2503	SGData = generalData['SGData']
2504	SGLaue = SGData['SGLaue']
2505	if Start: #initialize the spherical harmonics qlmn arrays
2506	ptx.pyqlmninit()
2507	Start = False
2508	# MuStrKeys = G2spc.MustrainNames(SGData)
2509	cell = generalData['Cell'][1:]
2510	A,B = G2lat.cell2AB(cell[:6])
2511	Vol = cell[6]
2512	useList = data['Histograms']
2513	phase = generalData['Name']
2514	plotType = generalData['Data plot type']
2515	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2516	for ptype in plotDict:
2517	G2frame.G2plotNB.Delete(ptype)
2518	if plotType in ['None']:
2519	return
2520	if hist == '':
2521	hist = useList.keys()[0]
2522	numPlots = len(useList)
2523
2524	if plotType in ['Mustrain','Size']:
2525	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2526	else:
2527	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2528	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2529	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2530	Page.Choice = None
2531	Page.SetFocus()
2532	G2frame.G2plotNB.status.SetStatusText('',1)
2533	if not Page.IsShown():
2534	Page.Show()
2535
2536	PHI = np.linspace(0.,360.,30,True)
2537	PSI = np.linspace(0.,180.,30,True)
2538	X = np.outer(npsind(PHI),npsind(PSI))
2539	Y = np.outer(npcosd(PHI),npsind(PSI))
2540	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2541	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2542	coeff = useList[hist][plotDict[plotType]]
2543	except KeyError:
2544	return
2545	if plotType in ['Mustrain','Size']:
2546	if coeff[0] == 'isotropic':
2547	X *= coeff[1][0]
2548	Y *= coeff[1][0]
2549	Z *= coeff[1][0]
2550	elif coeff[0] == 'uniaxial':
2551
2552	def uniaxCalc(xyz,iso,aniso,axes):
2553	Z = np.array(axes)
2554	cp = abs(np.dot(xyz,Z))
2555	sp = np.sqrt(1.-cp**2)
2556	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2557	return R*xyz
2558
2559	iso,aniso = coeff[1][:2]
2560	axes = np.inner(A,np.array(coeff[3]))
2561	axes /= nl.norm(axes)
2562	Shkl = np.array(coeff[1])
2563	XYZ = np.dstack((X,Y,Z))
2564	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2565	X,Y,Z = np.dsplit(XYZ,3)
2566	X = X[:,:,0]
2567	Y = Y[:,:,0]
2568	Z = Z[:,:,0]
2569
2570	elif coeff[0] == 'ellipsoidal':
2571
2572	def ellipseCalc(xyz,E,R):
2573	XYZ = xyz*E.T
2574	return np.inner(XYZ.T,R)
2575
2576	S6 = coeff[4]
2577	Sij = G2lat.U6toUij(S6)
2578	E,R = nl.eigh(Sij)
2579	XYZ = np.dstack((X,Y,Z))
2580	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2581	X,Y,Z = np.dsplit(XYZ,3)
2582	X = X[:,:,0]
2583	Y = Y[:,:,0]
2584	Z = Z[:,:,0]
2585
2586	elif coeff[0] == 'generalized':
2587
2588	def genMustrain(xyz,SGData,A,Shkl):
2589	uvw = np.inner(A.T,xyz)
2590	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2591	Sum = np.sum(np.multiply(Shkl,Strm))
2592	Sum = np.where(Sum > 0.01,Sum,0.01)
2593	Sum = np.sqrt(Sum)
2594	return Sum*xyz
2595
2596	Shkl = np.array(coeff[4])
2597	if np.any(Shkl):
2598	XYZ = np.dstack((X,Y,Z))
2599	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2600	X,Y,Z = np.dsplit(XYZ,3)
2601	X = X[:,:,0]
2602	Y = Y[:,:,0]
2603	Z = Z[:,:,0]
2604
2605	if np.any(X) and np.any(Y) and np.any(Z):
2606	errFlags = np.seterr(all='ignore')
2607	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2608	np.seterr(all='ignore')
2609	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2610	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2611	Plot.set_xlim3d(XYZlim)
2612	Plot.set_ylim3d(XYZlim)
2613	Plot.set_zlim3d(XYZlim)
2614	Plot.set_aspect('equal')
2615	if plotType == 'Size':
2616	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2617	Plot.set_xlabel(r'X, $\mu$m')
2618	Plot.set_ylabel(r'Y, $\mu$m')
2619	Plot.set_zlabel(r'Z, $\mu$m')
2620	else:
2621	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2622	Plot.set_xlabel(r'X, $\mu$strain')
2623	Plot.set_ylabel(r'Y, $\mu$strain')
2624	Plot.set_zlabel(r'Z, $\mu$strain')
2625	else:
2626	h,k,l = generalData['POhkl']
2627	if coeff[0] == 'MD':
2628	print 'March-Dollase preferred orientation plot'
2629
2630	else:
2631	PH = np.array(generalData['POhkl'])
2632	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2633	SHCoef = {}
2634	for item in coeff[5]:
2635	L,N = eval(item.strip('C'))
2636	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2637	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2638	X = np.linspace(0,90.0,26)
2639	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2640	Plot.plot(X,Y,color='k',label=str(PH))
2641	Plot.legend(loc='best')
2642	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2643	Plot.set_xlabel(r'$\psi$',fontsize=16)
2644	Plot.set_ylabel('MRD',fontsize=14)
2645	Page.canvas.draw()
2646
2647	################################################################################
2648	##### PlotTexture
2649	################################################################################
2650
2651	def PlotTexture(G2frame,data,Start=False):
2652	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
2653	plotting.
2654	dict generalData contains all phase info needed which is in data
2655	'''
2656
2657	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2658	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2659	PatternId = G2frame.PatternId
2660	generalData = data['General']
2661	SGData = generalData['SGData']
2662	textureData = generalData['SH Texture']
2663	G2frame.G2plotNB.Delete('Texture')
2664	if not textureData['Order']:
2665	return #no plot!!
2666	SHData = generalData['SH Texture']
2667	SHCoef = SHData['SH Coeff'][1]
2668	cell = generalData['Cell'][1:7]
2669	Amat,Bmat = G2lat.cell2AB(cell)
2670	sq2 = 1.0/math.sqrt(2.0)
2671
2672	def rp2xyz(r,p):
2673	z = npcosd(r)
2674	xy = np.sqrt(1.-z**2)
2675	return xynpsind(p),xynpcosd(p),z
2676
2677	def OnMotion(event):
2678	SHData = data['General']['SH Texture']
2679	if event.xdata and event.ydata: #avoid out of frame errors
2680	xpos = event.xdata
2681	ypos = event.ydata
2682	if 'Inverse' in SHData['PlotType']:
2683	r = xpos2+ypos2
2684	if r <= 1.0:
2685	if 'equal' in G2frame.Projection:
2686	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2687	else:
2688	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2689	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2690	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
2691	y,x,z = list(xyz/np.max(np.abs(xyz)))
2692
2693	G2frame.G2plotNB.status.SetFields(['',
2694	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2695
2696	elif 'Axial' in SHData['PlotType']:
2697	pass
2698
2699	else: #ordinary pole figure
2700	z = xpos2+ypos2
2701	if z <= 1.0:
2702	z = np.sqrt(z)
2703	if 'equal' in G2frame.Projection:
2704	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2705	else:
2706	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2707	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2708	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2709
2710	try:
2711	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2712	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2713	Page.figure.clf()
2714	Plot = Page.figure.gca()
2715	if not Page.IsShown():
2716	Page.Show()
2717	except ValueError:
2718	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2719	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2720	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2721	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2722
2723	Page.Choice = None
2724	Page.SetFocus()
2725	G2frame.G2plotNB.status.SetFields(['',''])
2726	PH = np.array(SHData['PFhkl'])
2727	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2728	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2729	if not np.any(ODFln):
2730	return
2731	PX = np.array(SHData['PFxyz'])
2732	gam = atan2d(PX[0],PX[1])
2733	xy = math.sqrt(PX[0]2+PX[1]2)
2734	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2735	psi = asind(xy/xyz)
2736	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2737	if 'Axial' in SHData['PlotType']:
2738	X = np.linspace(0,90.0,26)
2739	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2740	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2741	Plot.legend(loc='best')
2742	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
2743	Plot.set_xlabel(r'$\psi$',fontsize=16)
2744	Plot.set_ylabel('MRD',fontsize=14)
2745
2746	else:
2747	npts = 201
2748	if 'Inverse' in SHData['PlotType']:
2749	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2750	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2751	if 'equal' in G2frame.Projection:
2752	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2753	else:
2754	R = np.where(R <= 1.,2.*npatand(R),0.0)
2755	Z = np.zeros_like(R)
2756	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2757	Z = np.reshape(Z,(npts,npts))
2758	try:
2759	CS = Plot.contour(Y,X,Z,aspect='equal')
2760	Plot.clabel(CS,fontsize=9,inline=1)
2761	except ValueError:
2762	pass
2763	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2764	Page.figure.colorbar(Img)
2765	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
2766	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2767
2768	else:
2769	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2770	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2771	if 'equal' in G2frame.Projection:
2772	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2773	else:
2774	R = np.where(R <= 1.,2.*npatand(R),0.0)
2775	Z = np.zeros_like(R)
2776	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2777	Z = np.reshape(Z,(npts,npts))
2778	try:
2779	CS = Plot.contour(Y,X,Z,aspect='equal')
2780	Plot.clabel(CS,fontsize=9,inline=1)
2781	except ValueError:
2782	pass
2783	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2784	Page.figure.colorbar(Img)
2785	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
2786	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2787	Page.canvas.draw()
2788
2789	################################################################################
2790	##### Plot Modulation
2791	################################################################################
2792
2793	def ModulationPlot(G2frame,data,atom,ax,off=0):
2794	global Off,Atom,Ax
2795	Off = off
2796	Atom = atom
2797	Ax = ax
2798	def OnMotion(event):
2799	xpos = event.xdata
2800	if xpos: #avoid out of frame mouse position
2801	ypos = event.ydata
2802	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2803	try:
2804	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f'%(xpos,GkDelta+Ax,ypos),1)
2805	except TypeError:
2806	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2807
2808	def OnPlotKeyPress(event):
2809	global Off,Atom,Ax
2810	newPlot = False
2811	if event.key == '0':
2812	Off = 0
2813	elif event.key in ['+','=']:
2814	Off += 1
2815	elif event.key == '-':
2816	Off -= 1
2817	elif event.key in ['l','r',] and mapData['Flip']:
2818	roll = 1
2819	if event.key == 'l':
2820	roll = -1
2821	rho = Map['rho']
2822	Map['rho'] = np.roll(rho,roll,axis=3)
2823	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
2824
2825	try:
2826	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
2827	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2828	Page.figure.clf()
2829	Plot = Page.figure.gca()
2830	if not Page.IsShown():
2831	Page.Show()
2832	except ValueError:
2833	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
2834	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
2835	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2836	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2837	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2838
2839	Page.SetFocus()
2840	General = data['General']
2841	cx,ct,cs,cia = General['AtomPtrs']
2842	mapData = General['Map']
2843	if mapData['Flip']:
2844	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
2845	else:
2846	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
2847	Page.keyPress = OnPlotKeyPress
2848	Map = General['4DmapData']
2849	MapType = Map['MapType']
2850	rhoSize = np.array(Map['rho'].shape)
2851	atxyz = np.array(atom[cx:cx+3])
2852	waveType = atom[-1]['SS1']['waveType']
2853	Spos = atom[-1]['SS1']['Spos']
2854	tau = np.linspace(0.,2.,101)
2855	wave = np.zeros((3,101))
2856	if len(Spos):
2857	scof = []
2858	ccof = []
2859	for i,spos in enumerate(Spos):
2860	if waveType in ['Sawtooth','ZigZag'] and not i:
2861	Toff = spos[0][0]
2862	slopes = np.array(spos[0][1:])
2863	if waveType == 'Sawtooth':
2864	wave = G2mth.posSawtooth(tau,Toff,slopes)
2865	elif waveType == 'ZigZag':
2866	wave = G2mth.posZigZag(tau,Toff,slopes)
2867	else:
2868	scof.append(spos[0][:3])
2869	ccof.append(spos[0][3:])
2870	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
2871	if mapData['Flip']:
2872	Title = 'Charge flip'
2873	else:
2874	Title = MapType
2875	Title += ' map for atom '+atom[0]+ \
2876	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
2877	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
2878	ix += (rhoSize[:3]/2)
2879	ix = ix%rhoSize[:3]
2880	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
2881	ix = rhoSize[:3]/2
2882	ib = 4
2883	if Ax == 'x':
2884	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
2885	Plot.plot(tau,wave[0])
2886	elif Ax == 'y':
2887	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
2888	Plot.plot(tau,wave[1])
2889	elif Ax == 'z':
2890	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
2891	Plot.plot(tau,wave[2])
2892	Plot.set_title(Title)
2893	Plot.set_xlabel('t')
2894	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
2895	Slab = np.hstack((slab,slab,slab))
2896	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
2897	Page.canvas.draw()
2898
2899	################################################################################
2900	##### PlotCovariance
2901	################################################################################
2902
2903	def PlotCovariance(G2frame,Data):
2904	'needs a doc string'
2905	if not Data:
2906	print 'No covariance matrix available'
2907	return
2908	varyList = Data['varyList']
2909	values = Data['variables']
2910	Xmax = len(varyList)
2911	covMatrix = Data['covMatrix']
2912	sig = np.sqrt(np.diag(covMatrix))
2913	xvar = np.outer(sig,np.ones_like(sig))
2914	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
2915	title = ' for\n'+Data['title']
2916	newAtomDict = Data.get('newAtomDict',{})
2917	G2frame.G2plotNB.Delete('Covariance')
2918
2919
2920	def OnPlotKeyPress(event):
2921	newPlot = False
2922	if event.key == 's':
2923	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2924	choice.sort()
2925	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2926	if dlg.ShowModal() == wx.ID_OK:
2927	sel = dlg.GetSelection()
2928	G2frame.VcovColor = choice[sel]
2929	else:
2930	G2frame.VcovColor = 'RdYlGn'
2931	dlg.Destroy()
2932	PlotCovariance(G2frame,Data)
2933
2934	def OnMotion(event):
2935	if event.button:
2936	ytics = imgAx.get_yticks()
2937	ytics = np.where(ytics<len(varyList),ytics,-1)
2938	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
2939	imgAx.set_yticklabels(ylabs)
2940	if event.xdata and event.ydata: #avoid out of frame errors
2941	xpos = int(event.xdata+.5)
2942	ypos = int(event.ydata+.5)
2943	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
2944	if xpos == ypos:
2945	value = values[xpos]
2946	name = varyList[xpos]
2947	if varyList[xpos] in newAtomDict:
2948	name,value = newAtomDict[name]
2949	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
2950	else:
2951	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
2952	Page.canvas.SetToolTipString(msg)
2953	G2frame.G2plotNB.status.SetFields(['',msg])
2954
2955	try:
2956	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2957	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2958	Page.figure.clf()
2959	Plot = Page.figure.gca()
2960	if not Page.IsShown():
2961	Page.Show()
2962	except ValueError:
2963	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
2964	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2965	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2966	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2967	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2968	Page.Choice = ['s: to change colors']
2969	Page.keyPress = OnPlotKeyPress
2970	Page.SetFocus()
2971	G2frame.G2plotNB.status.SetFields(['',''])
2972	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
2973	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
2974	vmin=-1.,vmax=1.)
2975	imgAx = Img.get_axes()
2976	ytics = imgAx.get_yticks()
2977	ylabs = [varyList[int(i)] for i in ytics[:-1]]
2978	imgAx.set_yticklabels(ylabs)
2979	colorBar = Page.figure.colorbar(Img)
2980	Plot.set_title('V-Cov matrix'+title)
2981	Plot.set_xlabel('Variable number')
2982	Plot.set_ylabel('Variable name')
2983	Page.canvas.draw()
2984
2985	################################################################################
2986	##### PlotTorsion
2987	################################################################################
2988
2989	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
2990	'needs a doc string'
2991
2992	global names
2993	names = Names
2994	sum = np.sum(Torsion)
2995	torsion = np.log(2*Torsion+1.)/sum
2996	tMin = np.min(torsion)
2997	tMax = np.max(torsion)
2998	torsion = 3.*(torsion-tMin)/(tMax-tMin)
2999	X = np.linspace(0.,360.,num=45)
3000
3001	def OnPick(event):
3002	ind = event.ind[0]
3003	msg = 'atoms:'+names[ind]
3004	Page.canvas.SetToolTipString(msg)
3005	try:
3006	page = G2frame.dataDisplay.GetSelection()
3007	except:
3008	return
3009	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3010	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3011	torGrid.ClearSelection()
3012	for row in range(torGrid.GetNumberRows()):
3013	if names[ind] in torGrid.GetCellValue(row,0):
3014	torGrid.SelectRow(row)
3015	torGrid.ForceRefresh()
3016
3017	def OnMotion(event):
3018	if event.xdata and event.ydata: #avoid out of frame errors
3019	xpos = event.xdata
3020	ypos = event.ydata
3021	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3022	Page.canvas.SetToolTipString(msg)
3023
3024	try:
3025	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3026	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3027	Page.figure.clf()
3028	Plot = Page.figure.gca()
3029	if not Page.IsShown():
3030	Page.Show()
3031	except ValueError:
3032	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3033	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3034	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3035	Page.canvas.mpl_connect('pick_event', OnPick)
3036	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3037
3038	Page.SetFocus()
3039	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3040	Plot.plot(X,torsion,'b+')
3041	if len(Coeff):
3042	X2 = np.linspace(0.,360.,45)
3043	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3044	Plot.plot(X2,Y2,'r')
3045	if len(Angles):
3046	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3047	Plot.plot(Angles,Eval,'ro',picker=5)
3048	Plot.set_xlim((0.,360.))
3049	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3050	Plot.set_xlabel('angle',fontsize=16)
3051	Plot.set_ylabel('Energy',fontsize=16)
3052	Page.canvas.draw()
3053
3054	################################################################################
3055	##### PlotRama
3056	################################################################################
3057
3058	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3059	'needs a doc string'
3060
3061	global names
3062	names = Names
3063	rama = np.log(2*Rama+1.)
3064	ramaMax = np.max(rama)
3065	rama = np.reshape(rama,(45,45))
3066	global Phi,Psi
3067	Phi = []
3068	Psi = []
3069
3070	def OnPlotKeyPress(event):
3071	newPlot = False
3072	if event.key == 's':
3073	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3074	choice.sort()
3075	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3076	if dlg.ShowModal() == wx.ID_OK:
3077	sel = dlg.GetSelection()
3078	G2frame.RamaColor = choice[sel]
3079	else:
3080	G2frame.RamaColor = 'RdYlGn'
3081	dlg.Destroy()
3082	PlotRama(G2frame,phaseName,Rama)
3083
3084	def OnPick(event):
3085	ind = event.ind[0]
3086	msg = 'atoms:'+names[ind]
3087	Page.canvas.SetToolTipString(msg)
3088	try:
3089	page = G2frame.dataDisplay.GetSelection()
3090	except:
3091	return
3092	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3093	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3094	ramaGrid.ClearSelection()
3095	for row in range(ramaGrid.GetNumberRows()):
3096	if names[ind] in ramaGrid.GetCellValue(row,0):
3097	ramaGrid.SelectRow(row)
3098	ramaGrid.ForceRefresh()
3099
3100	def OnMotion(event):
3101	if event.xdata and event.ydata: #avoid out of frame errors
3102	xpos = event.xdata
3103	ypos = event.ydata
3104	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3105	Page.canvas.SetToolTipString(msg)
3106
3107	try:
3108	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3109	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3110	Page.figure.clf()
3111	Plot = Page.figure.gca()
3112	if not Page.IsShown():
3113	Page.Show()
3114	except ValueError:
3115	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3116	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3117	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3118	Page.canvas.mpl_connect('pick_event', OnPick)
3119	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3120	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3121
3122	Page.Choice = ['s: to change colors']
3123	Page.keyPress = OnPlotKeyPress
3124	Page.SetFocus()
3125	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3126	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3127	if RamaName == 'All' or '-1' in RamaName:
3128	if len(Coeff):
3129	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3130	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3131	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3132	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3133	extent=[-180,180,-180,180],origin='lower')
3134	if len(PhiPsi):
3135	Phi,Psi = PhiPsi.T
3136	Phi = np.where(Phi>180.,Phi-360.,Phi)
3137	Psi = np.where(Psi>180.,Psi-360.,Psi)
3138	Plot.plot(Phi,Psi,'ro',picker=5)
3139	Plot.set_xlim((-180.,180.))
3140	Plot.set_ylim((-180.,180.))
3141	else:
3142	if len(Coeff):
3143	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3144	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3145	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3146	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3147	extent=[0,360,0,360],origin='lower')
3148	if len(PhiPsi):
3149	Phi,Psi = PhiPsi.T
3150	Plot.plot(Phi,Psi,'ro',picker=5)
3151	Plot.set_xlim((0.,360.))
3152	Plot.set_ylim((0.,360.))
3153	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3154	Plot.set_xlabel(r'$\phi$',fontsize=16)
3155	Plot.set_ylabel(r'$\psi$',fontsize=16)
3156	colorBar = Page.figure.colorbar(Img)
3157	Page.canvas.draw()
3158
3159
3160	################################################################################
3161	##### PlotSeq
3162	################################################################################
3163	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3164	'''Plot a result from a sequential refinement
3165
3166	:param wx.Frame G2frame: The main GSAS-II tree "window"
3167	:param list ColumnList: list of int values corresponding to columns
3168	selected as y values
3169	:param function TableGet: a function that takes a column number
3170	as argument and returns the column label, the values and there ESDs (or None)
3171	:param function SelectX: a function that returns a selected column
3172	number (or None) as the X-axis selection
3173	'''
3174	global Title,xLabel,yLabel
3175	xLabel = yLabel = Title = ''
3176	def OnMotion(event):
3177	if event.xdata and event.ydata: #avoid out of frame errors
3178	xpos = event.xdata
3179	ypos = event.ydata
3180	msg = '%5.3f %.6g'%(xpos,ypos)
3181	Page.canvas.SetToolTipString(msg)
3182
3183	def OnKeyPress(event):
3184	global Title,xLabel,yLabel
3185	if event.key == 's':
3186	G2frame.seqXaxis = G2frame.seqXselect()
3187	Draw()
3188	elif event.key == 't':
3189	dlg = G2gd.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3190	[Title,xLabel,yLabel])
3191	if dlg.Show():
3192	Title,xLabel,yLabel = dlg.GetValues()
3193	dlg.Destroy()
3194	Draw()
3195
3196	def Draw():
3197	global Title,xLabel,yLabel
3198	Page.SetFocus()
3199	G2frame.G2plotNB.status.SetStatusText('press s to select X axis, t to change titles',1)
3200	Plot.clear()
3201	if G2frame.seqXaxis is not None:
3202	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3203	else:
3204	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3205	xName = 'Data sequence number'
3206	for col in Page.seqYaxisList:
3207	name,Y,sig = Page.seqTableGet(col)
3208	# deal with missing (None) values
3209	Xnew = []
3210	Ynew = []
3211	Ysnew = []
3212	for i in range(len(X)):
3213	if X[i] is None or Y[i] is None: continue
3214	Xnew.append(X[i])
3215	Ynew.append(Y[i])
3216	if sig: Ysnew.append(sig[i])
3217	if Ysnew:
3218	if G2frame.seqReverse and not G2frame.seqXaxis:
3219	Ynew = Ynew[::-1]
3220	Ysnew = Ysnew[::-1]
3221	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3222	else:
3223	if G2frame.seqReverse and not G2frame.seqXaxis:
3224	Ynew = Ynew[::-1]
3225	Plot.plot(Xnew,Ynew)
3226	Plot.plot(Xnew,Ynew,'o',label=name)
3227	if Page.fitvals: # TODO: deal with fitting of None values
3228	if G2frame.seqReverse and not G2frame.seqXaxis:
3229	Page.fitvals = Page.fitvals[::-1]
3230	Plot.plot(X,Page.fitvals,label='Fit')
3231
3232	Plot.legend(loc='best')
3233	print Title,xLabel,yLabel
3234	if Title:
3235	Plot.set_title(Title)
3236	else:
3237	Plot.set_title('')
3238	if xLabel:
3239	Plot.set_xlabel(xLabel)
3240	else:
3241	Plot.set_xlabel(xName)
3242	if yLabel:
3243	Plot.set_ylabel(yLabel)
3244	else:
3245	Plot.set_ylabel('Parameter values')
3246	Page.canvas.draw()
3247
3248	G2frame.seqXselect = SelectX
3249	try:
3250	G2frame.seqXaxis
3251	except:
3252	G2frame.seqXaxis = None
3253
3254	if fitnum is None:
3255	label = 'Sequential refinement'
3256	else:
3257	label = 'Parametric fit #'+str(fitnum+1)
3258	try:
3259	plotNum = G2frame.G2plotNB.plotList.index(label)
3260	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3261	Page.figure.clf()
3262	Plot = Page.figure.gca()
3263	if not Page.IsShown():
3264	Page.Show()
3265	except ValueError:
3266	Plot = G2frame.G2plotNB.addMpl(label).gca()
3267	plotNum = G2frame.G2plotNB.plotList.index(label)
3268	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3269	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3270	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3271	Page.Choice = ['s - select x-axis','t - change titles',]
3272	Page.keyPress = OnKeyPress
3273	Page.seqYaxisList = ColumnList
3274	Page.seqTableGet = TableGet
3275	Page.fitvals = fitvals
3276
3277	Draw()
3278	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3279
3280	################################################################################
3281	##### PlotExposedImage & PlotImage
3282	################################################################################
3283
3284	def PlotExposedImage(G2frame,newPlot=False,event=None):
3285	'''General access module for 2D image plotting
3286	'''
3287	plotNo = G2frame.G2plotNB.nb.GetSelection()
3288	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3289	PlotImage(G2frame,newPlot,event,newImage=True)
3290	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3291	PlotIntegration(G2frame,newPlot,event)
3292
3293	def OnStartMask(G2frame):
3294	'''Initiate the start of a Frame or Polygon map
3295
3296	:param wx.Frame G2frame: The main GSAS-II tree "window"
3297	:param str eventkey: a single letter ('f' or 'p') that
3298	determines what type of mask is created.
3299	'''
3300	Masks = G2frame.PatternTree.GetItemPyData(
3301	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3302	if G2frame.MaskKey == 'f':
3303	Masks['Frames'] = []
3304	elif G2frame.MaskKey == 'p':
3305	Masks['Polygons'].append([])
3306	elif G2frame.MaskKey == 's':
3307	Masks['Points'].append([])
3308	elif G2frame.MaskKey == 'a':
3309	Masks['Arcs'].append([])
3310	elif G2frame.MaskKey == 'r':
3311	Masks['Rings'].append([])
3312	G2imG.UpdateMasks(G2frame,Masks)
3313	PlotImage(G2frame,newImage=True)
3314
3315	def OnStartNewDzero(G2frame):
3316	'''Initiate the start of adding a new d-zero to a strain data set
3317
3318	:param wx.Frame G2frame: The main GSAS-II tree "window"
3319	:param str eventkey: a single letter ('a') that
3320	triggers the addition of a d-zero.
3321	'''
3322	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3323	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3324	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3325	return data
3326
3327	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3328	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3329	masks, etc.
3330	'''
3331	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3332	import numpy.ma as ma
3333	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3334	global Data,Masks,StrSta
3335	colors=['b','g','r','c','m','k']
3336	Data = G2frame.PatternTree.GetItemPyData(
3337	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3338	# patch
3339	if 'invert_x' not in Data:
3340	Data['invert_x'] = False
3341	Data['invert_y'] = True
3342	# end patch
3343	Masks = G2frame.PatternTree.GetItemPyData(
3344	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3345	try: #may be absent
3346	StrSta = G2frame.PatternTree.GetItemPyData(
3347	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3348	except TypeError: #is missing
3349	StrSta = {}
3350
3351	def OnImMotion(event):
3352	Page.canvas.SetToolTipString('')
3353	sizexy = Data['size']
3354	FlatBkg = Data.get('Flat Bkg',0.)
3355	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3356	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3357	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3358	item = G2frame.itemPicked
3359	pixelSize = Data['pixelSize']
3360	scalex = 1000./pixelSize[0]
3361	scaley = 1000./pixelSize[1]
3362	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3363	if 'Text' in str(item):
3364	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3365	else:
3366	xcent,ycent = Data['center']
3367	xpos = event.xdata-xcent
3368	ypos = event.ydata-ycent
3369	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3370	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3371	Page.canvas.SetToolTipString('%6d deg'%(azm))
3372	elif 'line1' in str(item) or 'line2' in str(item):
3373	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3374	else:
3375	xpos = event.xdata
3376	ypos = event.ydata
3377	xpix = xpos*scalex
3378	ypix = ypos*scaley
3379	Int = 0
3380	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3381	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3382	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3383	Q = 2.*math.pi/dsp
3384	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3385	if G2frame.MaskKey in ['p','f']:
3386	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3387	elif G2frame.StrainKey:
3388	fields[0] = 'd-zero pick active'
3389	G2frame.G2plotNB.status.SetFields(fields)
3390
3391	def OnImPlotKeyPress(event):
3392	try:
3393	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3394	except TypeError:
3395	return
3396	if PickName == 'Masks':
3397	if event.key in ['l','p','f','s','a','r']:
3398	G2frame.MaskKey = event.key
3399	OnStartMask(G2frame)
3400	PlotImage(G2frame,newPlot=False)
3401
3402	elif PickName == 'Stress/Strain':
3403	if event.key in ['a',]:
3404	G2frame.StrainKey = event.key
3405	StrSta = OnStartNewDzero(G2frame)
3406	PlotImage(G2frame,newPlot=False)
3407
3408	elif PickName == 'Image Controls':
3409	if event.key in ['c',]:
3410	Xpos = event.xdata
3411	if not Xpos: #got point out of frame
3412	return
3413	Ypos = event.ydata
3414	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3415	'Center change',style=wx.OK\|wx.CANCEL)
3416	try:
3417	if dlg.ShowModal() == wx.ID_OK:
3418	print 'move center to: ',Xpos,Ypos
3419	Data['center'] = [Xpos,Ypos]
3420	G2imG.UpdateImageControls(G2frame,Data,Masks)
3421	PlotImage(G2frame,newPlot=False)
3422	finally:
3423	dlg.Destroy()
3424	return
3425	elif event.key == 'l':
3426	G2frame.logPlot = not G2frame.logPlot
3427	elif event.key in ['x',]:
3428	Data['invert_x'] = not Data['invert_x']
3429	elif event.key in ['y',]:
3430	Data['invert_y'] = not Data['invert_y']
3431	PlotImage(G2frame,newPlot=True)
3432
3433	def OnKeyBox(event):
3434	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3435	event.key = cb.GetValue()[0]
3436	cb.SetValue(' key press')
3437	if event.key in ['l','s','a','r','p','x','y']:
3438	wx.CallAfter(OnImPlotKeyPress,event)
3439	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3440
3441	def OnImPick(event):
3442	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3443	return
3444	if G2frame.itemPicked is not None: return
3445	G2frame.itemPicked = event.artist
3446	G2frame.mousePicked = event.mouseevent
3447
3448	def OnImRelease(event):
3449	try:
3450	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3451	except TypeError:
3452	return
3453	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3454	return
3455	pixelSize = Data['pixelSize']
3456	FlatBkg = Data.get('Flat Bkg',0.)
3457	scalex = 1000./pixelSize[0]
3458	scaley = 1000./pixelSize[1]
3459	# pixLimit = Data['pixLimit'] #can be too tight
3460	pixLimit = 20 #this makes the search box 40x40 pixels
3461	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3462	Xpos = event.xdata
3463	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3464	return
3465	Ypos = event.ydata
3466	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3467	if event.button == 1:
3468	Xpix = Xpos*scalex
3469	Ypix = Ypos*scaley
3470	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3471	if I and J:
3472	xpos += .5 #shift to pixel center
3473	ypos += .5
3474	xpos /= scalex #convert to mm
3475	ypos /= scaley
3476	Data['ring'].append([xpos,ypos])
3477	elif event.button == 3:
3478	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3479	if G2img.ImageCalibrate(G2frame,Data):
3480	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3481	print 'Calibration successful'
3482	else:
3483	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3484	print 'Calibration failed'
3485	G2frame.ifGetRing = False
3486	G2imG.UpdateImageControls(G2frame,Data,Masks)
3487	return
3488	PlotImage(G2frame,newImage=False)
3489	return
3490	elif G2frame.MaskKey and PickName == 'Masks':
3491	Xpos,Ypos = [event.xdata,event.ydata]
3492	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3493	return
3494	if G2frame.MaskKey == 's' and event.button == 1:
3495	Masks['Points'][-1] = [Xpos,Ypos,1.]
3496	G2frame.MaskKey = ''
3497	elif G2frame.MaskKey == 'r' and event.button == 1:
3498	tth = G2img.GetTth(Xpos,Ypos,Data)
3499	Masks['Rings'][-1] = [tth,0.1]
3500	G2frame.MaskKey = ''
3501	elif G2frame.MaskKey == 'a' and event.button == 1:
3502	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3503	azm = int(azm)
3504	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3505	G2frame.MaskKey = ''
3506	elif G2frame.MaskKey =='p':
3507	polygon = Masks['Polygons'][-1]
3508	if len(polygon) > 2 and event.button == 3:
3509	x0,y0 = polygon[0]
3510	polygon.append([x0,y0])
3511	G2frame.MaskKey = ''
3512	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3513	else:
3514	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3515	polygon.append([Xpos,Ypos])
3516	elif G2frame.MaskKey =='f':
3517	frame = Masks['Frames']
3518	if len(frame) > 2 and event.button == 3:
3519	x0,y0 = frame[0]
3520	frame.append([x0,y0])
3521	G2frame.MaskKey = ''
3522	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3523	else:
3524	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3525	frame.append([Xpos,Ypos])
3526	G2imG.UpdateMasks(G2frame,Masks)
3527	PlotImage(G2frame,newImage=False)
3528	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3529	Xpos,Ypos = [event.xdata,event.ydata]
3530	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3531	return
3532	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3533	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3534	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3535	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3536	if not len(R):
3537	del StrSta['d-zero'][-1]
3538	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3539	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3540	G2frame.StrainKey = ''
3541	G2imG.UpdateStressStrain(G2frame,StrSta)
3542	PlotStrain(G2frame,StrSta)
3543	PlotImage(G2frame,newPlot=False)
3544	else:
3545	Xpos,Ypos = [event.xdata,event.ydata]
3546	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3547	return
3548	if G2frame.ifGetRing: #delete a calibration ring pick
3549	xypos = [Xpos,Ypos]
3550	rings = Data['ring']
3551	for ring in rings:
3552	if np.allclose(ring,xypos,.01,0):
3553	rings.remove(ring)
3554	else:
3555	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3556	itemPicked = str(G2frame.itemPicked)
3557	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3558	if 'line1' in itemPicked:
3559	Data['IOtth'][0] = max(tth,0.001)
3560	elif 'line2' in itemPicked:
3561	Data['IOtth'][1] = tth
3562	elif 'line3' in itemPicked:
3563	Data['LRazimuth'][0] = int(azm)
3564	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3565	Data['LRazimuth'][1] = int(azm)
3566
3567	Data['LRazimuth'][0] %= 360
3568	Data['LRazimuth'][1] %= 360
3569	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3570	Data['LRazimuth'][1] += 360
3571	if Data['fullIntegrate']:
3572	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3573
3574	if Data['IOtth'][0] > Data['IOtth'][1]:
3575	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3576
3577	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3578	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3579	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3580	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3581	elif 'Circle' in itemPicked and PickName == 'Masks':
3582	spots = Masks['Points']
3583	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3584	newPos = np.array([float(newPos[0]),float(newPos[1])])
3585	for spot in spots:
3586	if spot and np.allclose(np.array([spot[:2]]),newPos):
3587	spot[:2] = Xpos,Ypos
3588	G2imG.UpdateMasks(G2frame,Masks)
3589	elif 'Line2D' in itemPicked and PickName == 'Masks':
3590	Obj = G2frame.itemPicked.findobj()
3591	rings = Masks['Rings']
3592	arcs = Masks['Arcs']
3593	polygons = Masks['Polygons']
3594	frame = Masks['Frames']
3595	for ring in G2frame.ringList:
3596	if Obj == ring[0]:
3597	rN = ring[1]
3598	if ring[2] == 'o':
3599	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3600	else:
3601	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3602	for arc in G2frame.arcList:
3603	if Obj == arc[0]:
3604	aN = arc[1]
3605	if arc[2] == 'o':
3606	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3607	elif arc[2] == 'i':
3608	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3609	elif arc[2] == 'l':
3610	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3611	else:
3612	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3613	for poly in G2frame.polyList: #merging points problem here?
3614	if Obj == poly[0]:
3615	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3616	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3617	pN = poly[1]
3618	for i,xy in enumerate(polygons[pN]):
3619	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3620	if event.button == 1:
3621	polygons[pN][i] = Xpos,Ypos
3622	elif event.button == 3:
3623	polygons[pN].insert(i,[Xpos,Ypos])
3624	break
3625	if frame:
3626	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3627	for i,xy in enumerate(frame):
3628	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3629	if event.button == 1:
3630	frame[i] = Xpos,Ypos
3631	elif event.button == 3:
3632	frame.insert(i,[Xpos,Ypos])
3633	break
3634	G2imG.UpdateMasks(G2frame,Masks)
3635	# else: #keep for future debugging
3636	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3637	PlotImage(G2frame,newImage=True)
3638	G2frame.itemPicked = None
3639
3640	try:
3641	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3642	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3643	if not newPlot:
3644	Plot = Page.figure.gca() #get previous powder plot & get limits
3645	xylim = Plot.get_xlim(),Plot.get_ylim()
3646	if newImage:
3647	Page.figure.clf()
3648	Plot = Page.figure.gca() #get a fresh plot after clf()
3649	except ValueError:
3650	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3651	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3652	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3653	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3654	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3655	Page.canvas.mpl_connect('pick_event', OnImPick)
3656	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3657	xylim = []
3658	Page.Choice = None
3659	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3660	Page.SetFocus()
3661	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3662	G2frame.G2plotNB.status.DestroyChildren()
3663	if G2frame.logPlot:
3664	Title = 'log('+Title+')'
3665	Plot.set_title(Title)
3666	try:
3667	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3668	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3669	if G2frame.logPlot:
3670	Page.Choice[1] = 'l: log(I) off'
3671	Page.keyPress = OnImPlotKeyPress
3672	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3673	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3674	'p: polygon mask','f: frame mask',)
3675	if G2frame.logPlot:
3676	Page.Choice[1] = 'l: log(I) off'
3677	Page.keyPress = OnImPlotKeyPress
3678	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3679	Page.Choice = (' key press','a: add new ring',)
3680	Page.keyPress = OnImPlotKeyPress
3681	except TypeError:
3682	pass
3683	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3684	dark = Data.get('dark image',[0,''])
3685	if dark[0]:
3686	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3687	G2frame.root,dark[0]))[1]
3688	if imagefile != G2frame.oldImagefile:
3689	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3690	if not imagefile:
3691	G2frame.G2plotNB.Delete('2D Powder Image')
3692	return
3693	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3694	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3695	if dark[0]:
3696	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3697	G2frame.ImageZ += dark[1]*darkImg
3698	G2frame.oldImagefile = imagefile
3699
3700	imScale = 1
3701	if len(G2frame.ImageZ) > 1024:
3702	imScale = len(G2frame.ImageZ)/1024
3703	sizexy = Data['size']
3704	pixelSize = Data['pixelSize']
3705	scalex = 1000./pixelSize[0]
3706	scaley = 1000./pixelSize[1]
3707	Xmax = sizexy[0]*pixelSize[0]/1000.
3708	Ymax = sizexy[1]*pixelSize[1]/1000.
3709	xlim = (0,Xmax)
3710	ylim = (Ymax,0)
3711	Imin,Imax = Data['range'][1]
3712	acolor = mpl.cm.get_cmap(Data['color'])
3713	xcent,ycent = Data['center']
3714	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3715	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3716	#do threshold mask - "real" mask - others are just bondaries
3717	Zlim = Masks['Thresholds'][1]
3718	FlatBkg = Data.get('Flat Bkg',0.0)
3719	wx.BeginBusyCursor()
3720	try:
3721
3722	if newImage:
3723	Imin,Imax = Data['range'][1]
3724	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3725	MaskA = ma.getmaskarray(MA)
3726	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3727	AM = G2img.ImageCompress(MaskA,imScale)
3728	if G2frame.logPlot:
3729	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3730	A = np.where(A>0,np.log(A),0)
3731	AM = np.where(AM>0,np.log(AM),0)
3732	Imin,Imax = [np.amin(A),np.amax(A)]
3733	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3734	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3735	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3736	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3737
3738	Plot.plot(xcent,ycent,'x')
3739	#G2frame.PatternTree.GetItemText(item)
3740	if Data['showLines']:
3741	LRAzim = Data['LRazimuth'] #NB: integers
3742	Nazm = Data['outAzimuths']
3743	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3744	AzmthOff = Data['azmthOff']
3745	IOtth = Data['IOtth']
3746	wave = Data['wavelength']
3747	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3748	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3749	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3750	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3751	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3752	if ellI:
3753	xyI = []
3754	for azm in Azm:
3755	xy = G2img.GetDetectorXY(dspI,azm,Data)
3756	if np.any(xy):
3757	xyI.append(xy)
3758	if len(xyI):
3759	xyI = np.array(xyI)
3760	arcxI,arcyI = xyI.T
3761	Plot.plot(arcxI,arcyI,picker=3)
3762	if ellO:
3763	xyO = []
3764	for azm in Azm:
3765	xy = G2img.GetDetectorXY(dspO,azm,Data)
3766	if np.any(xy):
3767	xyO.append(xy)
3768	if len(xyO):
3769	xyO = np.array(xyO)
3770	arcxO,arcyO = xyO.T
3771	Plot.plot(arcxO,arcyO,picker=3)
3772	if ellO and ellI:
3773	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3774	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3775	for i in range(Nazm):
3776	cake = LRAzim[0]+i*delAzm-AzmthOff
3777	if Data['centerAzm']:
3778	cake += delAzm/2.
3779	ind = np.searchsorted(Azm,cake)
3780	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3781
3782	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3783	for xring,yring in Data['ring']:
3784	Plot.plot(xring,yring,'r+',picker=3)
3785	if Data['setRings']:
3786	N = 0
3787	for ring in Data['rings']:
3788	xring,yring = np.array(ring).T[:2]
3789	Plot.plot(xring,yring,'.',color=colors[N%6])
3790	N += 1
3791	for ellipse in Data['ellipses']: #what about hyperbola?
3792	cent,phi,[width,height],col = ellipse
3793	if width > 0: #ellipses
3794	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3795	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3796	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3797	for N,ring in enumerate(StrSta['d-zero']):
3798	xring,yring = ring['ImxyObs']
3799	Plot.plot(xring,yring,colors[N%6]+'.')
3800	#masks - mask lines numbered after integration limit lines
3801	spots = Masks['Points']
3802	rings = Masks['Rings']
3803	arcs = Masks['Arcs']
3804	polygons = Masks['Polygons']
3805	if 'Frames' not in Masks:
3806	Masks['Frames'] = []
3807	frame = Masks['Frames']
3808	for spot in spots:
3809	if spot:
3810	x,y,d = spot
3811	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
3812	G2frame.ringList = []
3813	for iring,ring in enumerate(rings):
3814	if ring:
3815	tth,thick = ring
3816	wave = Data['wavelength']
3817	xy1 = []
3818	xy2 = []
3819	Azm = np.linspace(0,362,181)
3820	for azm in Azm:
3821	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3822	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3823	x1,y1 = np.array(xy1).T
3824	x2,y2 = np.array(xy2).T
3825	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
3826	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
3827	G2frame.arcList = []
3828	for iarc,arc in enumerate(arcs):
3829	if arc:
3830	tth,azm,thick = arc
3831	wave = Data['wavelength']
3832	xy1 = []
3833	xy2 = []
3834	aR = azm[0],azm[1],azm[1]-azm[0]
3835	if azm[1]-azm[0] > 180:
3836	aR[2] /= 2
3837	Azm = np.linspace(aR[0],aR[1],aR[2])
3838	for azm in Azm:
3839	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3840	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3841	x1,y1 = np.array(xy1).T
3842	x2,y2 = np.array(xy2).T
3843	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
3844	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
3845	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
3846	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
3847	G2frame.polyList = []
3848	for ipoly,polygon in enumerate(polygons):
3849	if polygon:
3850	x,y = np.hsplit(np.array(polygon),2)
3851	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
3852	Plot.plot(x,y,'r')
3853	G2frame.frameList = []
3854	if frame:
3855	x,y = np.hsplit(np.array(frame),2)
3856	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
3857	Plot.plot(x,y,'g')
3858	if newImage:
3859	colorBar = Page.figure.colorbar(Img)
3860	Plot.set_xlim(xlim)
3861	Plot.set_ylim(ylim)
3862	if Data['invert_x']:
3863	Plot.invert_xaxis()
3864	if Data['invert_y']:
3865	Plot.invert_yaxis()
3866	if not newPlot and xylim:
3867	Page.toolbar.push_current()
3868	Plot.set_xlim(xylim[0])
3869	Plot.set_ylim(xylim[1])
3870	xylim = []
3871	Page.toolbar.push_current()
3872	Page.toolbar.draw()
3873	# patch for wx 2.9 on Mac, to force a redraw
3874	i,j= wx.__version__.split('.')[0:2]
3875	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
3876	Page.canvas.draw()
3877	else:
3878	Page.canvas.draw()
3879	finally:
3880	wx.EndBusyCursor()
3881
3882	################################################################################
3883	##### PlotIntegration
3884	################################################################################
3885
3886	def PlotIntegration(G2frame,newPlot=False,event=None):
3887	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
3888	'''
3889
3890	def OnMotion(event):
3891	Page.canvas.SetToolTipString('')
3892	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3893	azm = event.ydata
3894	tth = event.xdata
3895	if azm and tth:
3896	G2frame.G2plotNB.status.SetFields(\
3897	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3898
3899	try:
3900	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3901	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3902	if not newPlot:
3903	Plot = Page.figure.gca() #get previous plot & get limits
3904	xylim = Plot.get_xlim(),Plot.get_ylim()
3905	Page.figure.clf()
3906	Plot = Page.figure.gca() #get a fresh plot after clf()
3907
3908	except ValueError:
3909	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
3910	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3911	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3912	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3913	Page.views = False
3914	view = False
3915	Page.Choice = None
3916	if not event:
3917	Page.SetFocus()
3918
3919	Data = G2frame.PatternTree.GetItemPyData(
3920	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3921	image = G2frame.Integrate[0]
3922	xsc = G2frame.Integrate[1]
3923	ysc = G2frame.Integrate[2]
3924	Imin,Imax = Data['range'][1]
3925	acolor = mpl.cm.get_cmap(Data['color'])
3926	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3927	Plot.set_ylabel('azimuth',fontsize=12)
3928	Plot.set_xlabel('2-theta',fontsize=12)
3929	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
3930	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
3931	colorBar = Page.figure.colorbar(Img)
3932	# if Data['ellipses']:
3933	# for ellipse in Data['ellipses']:
3934	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3935	# tth,azm = G2img.GetTthAzm(x,y,Data)
3936	## azm = np.where(azm < 0.,azm+360,azm)
3937	# Plot.plot(tth,azm,'b,')
3938	if not newPlot:
3939	Page.toolbar.push_current()
3940	Plot.set_xlim(xylim[0])
3941	Plot.set_ylim(xylim[1])
3942	xylim = []
3943	Page.toolbar.push_current()
3944	Page.toolbar.draw()
3945	else:
3946	Page.canvas.draw()
3947
3948	################################################################################
3949	##### PlotTRImage
3950	################################################################################
3951
3952	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
3953	'''a test plot routine - not normally used
3954	'''
3955
3956	def OnMotion(event):
3957	Page.canvas.SetToolTipString('')
3958	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3959	azm = event.xdata
3960	tth = event.ydata
3961	if azm and tth:
3962	G2frame.G2plotNB.status.SetFields(\
3963	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3964
3965	try:
3966	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3967	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3968	if not newPlot:
3969	Plot = Page.figure.gca() #get previous plot & get limits
3970	xylim = Plot.get_xlim(),Plot.get_ylim()
3971	Page.figure.clf()
3972	Plot = Page.figure.gca() #get a fresh plot after clf()
3973
3974	except ValueError:
3975	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
3976	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3977	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3978	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3979	Page.views = False
3980	view = False
3981	Page.Choice = None
3982	Page.SetFocus()
3983
3984	Data = G2frame.PatternTree.GetItemPyData(
3985	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3986	Imin,Imax = Data['range'][1]
3987	step = (Imax-Imin)/5.
3988	V = np.arange(Imin,Imax,step)
3989	acolor = mpl.cm.get_cmap(Data['color'])
3990	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3991	Plot.set_xlabel('azimuth',fontsize=12)
3992	Plot.set_ylabel('2-theta',fontsize=12)
3993	Plot.contour(tax,tay,taz,V,cmap=acolor)
3994	if Data['showLines']:
3995	IOtth = Data['IOtth']
3996	if Data['fullIntegrate']:
3997	LRAzim = [-180,180]
3998	else:
3999	LRAzim = Data['LRazimuth'] #NB: integers
4000	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4001	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4002	if not Data['fullIntegrate']:
4003	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4004	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4005	if Data['setRings']:
4006	rings = np.concatenate((Data['rings']),axis=0)
4007	for xring,yring,dsp in rings:
4008	x,y = G2img.GetTthAzm(xring,yring,Data)
4009	Plot.plot(y,x,'r+')
4010	if Data['ellipses']:
4011	for ellipse in Data['ellipses']:
4012	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4013	x,y = np.hsplit(ring,2)
4014	tth,azm = G2img.GetTthAzm(x,y,Data)
4015	Plot.plot(azm,tth,'b,')
4016	if not newPlot:
4017	Page.toolbar.push_current()
4018	Plot.set_xlim(xylim[0])
4019	Plot.set_ylim(xylim[1])
4020	xylim = []
4021	Page.toolbar.push_current()
4022	Page.toolbar.draw()
4023	else:
4024	Page.canvas.draw()
4025
4026	################################################################################
4027	##### PlotStructure
4028	################################################################################
4029
4030	def PlotStructure(G2frame,data,firstCall=False):
4031	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4032	thermal motion ellipsoids and polyhedra
4033	'''
4034
4035	def FindPeaksBonds(XYZ):
4036	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4037	Bonds = [[] for x in XYZ]
4038	for i,xyz in enumerate(XYZ):
4039	Dx = XYZ-xyz
4040	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4041	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4042	for j in IndB[0]:
4043	Bonds[i].append(Dx[j]/2.)
4044	Bonds[j].append(-Dx[j]/2.)
4045	return Bonds
4046
4047	# PlotStructure initialization here
4048	ForthirdPI = 4.0*math.pi/3.0
4049	generalData = data['General']
4050	cell = generalData['Cell'][1:7]
4051	Vol = generalData['Cell'][7:8][0]
4052	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4053	Gmat,gmat = G2lat.cell2Gmat(cell)
4054	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4055	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4056	SGData = generalData['SGData']
4057	if generalData['Type'] in ['modulated','magnetic']:
4058	SSGData = generalData['SSGData']
4059	Mydir = generalData['Mydir']
4060	atomData = data['Atoms']
4061	mapPeaks = []
4062	drawingData = data['Drawing']
4063	if not drawingData:
4064	return #nothing setup, nothing to draw
4065	if 'Map Peaks' in data:
4066	mapPeaks = np.array(data['Map Peaks'])
4067	peakMax = 100.
4068	if len(mapPeaks):
4069	peakMax = np.max(mapPeaks.T[0])
4070	resRBData = data['RBModels'].get('Residue',[])
4071	vecRBData = data['RBModels'].get('Vector',[])
4072	rbAtmDict = {}
4073	for rbObj in resRBData+vecRBData:
4074	exclList = ['X' for i in range(len(rbObj['Ids']))]
4075	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4076	testRBObj = data.get('testRBObj',{})
4077	rbObj = testRBObj.get('rbObj',{})
4078	MCSA = data.get('MCSA',{})
4079	mcsaModels = MCSA.get('Models',[])
4080	if len(mcsaModels) > 1:
4081	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
4082	mcsaXYZ = []
4083	mcsaTypes = []
4084	neqv = 0
4085	for xyz,atyp in zip(XYZs,Types):
4086	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
4087	neqv = max(neqv,len(equiv))
4088	for item in equiv:
4089	mcsaXYZ.append(item[0])
4090	mcsaTypes.append(atyp)
4091	mcsaXYZ = np.array(mcsaXYZ)
4092	mcsaTypes = np.array(mcsaTypes)
4093	nuniq = mcsaXYZ.shape[0]/neqv
4094	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
4095	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
4096	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
4097	cent[0] = [0,0,0] #make sure 1st one isn't moved
4098	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
4099	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
4100	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
4101	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
4102	mcsaBonds = FindPeaksBonds(mcsaXYZ)
4103	drawAtoms = drawingData.get('Atoms',[])
4104	mapData = {}
4105	flipData = {}
4106	rhoXYZ = []
4107	showBonds = False
4108	if 'Map' in generalData:
4109	mapData = generalData['Map']
4110	showBonds = mapData.get('Show bonds',False)
4111	if 'Flip' in generalData:
4112	flipData = generalData['Flip']
4113	Wt = np.array([255,255,255])
4114	Rd = np.array([255,0,0])
4115	Gr = np.array([0,255,0])
4116	wxGreen = wx.Colour(0,255,0)
4117	Bl = np.array([0,0,255])
4118	Or = np.array([255,128,0])
4119	wxOrange = wx.Colour(255,128,0)
4120	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]])
4121	uEdges = np.array([
4122	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
4123	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
4124	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
4125	mD = 0.1
4126	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
4127	mapPeakVecs = np.inner(mV,Bmat)
4128
4129	backColor = np.array(list(drawingData['backColor'])+[0,])
4130	Bc = np.array(list(drawingData['backColor']))
4131	uColors = [Rd,Gr,Bl,Wt-Bc, Wt-Bc,Wt-Bc,Wt-Bc,Wt-Bc, Wt-Bc,Wt-Bc,Wt-Bc,Wt-Bc]
4132	altDown = False
4133	shiftDown = False
4134	ctrlDown = False
4135	G2frame.tau = 0.
4136
4137	def OnKeyBox(event):
4138	mode = cb.GetValue()
4139	if mode in ['jpeg','bmp','tiff',]:
4140	try:
4141	import Image as Im
4142	except ImportError:
4143	try:
4144	from PIL import Image as Im
4145	except ImportError:
4146	print "PIL/pillow Image module not present. Cannot save images without this"
4147	raise Exception("PIL/pillow Image module not found")
4148	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
4149	size = Page.canvas.GetSize()
4150	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
4151	if mode in ['jpeg',]:
4152	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
4153	im = Im.new("RGBA", (size[0],size[1]))
4154	else:
4155	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
4156	im = Im.new("RGB", (size[0],size[1]))
4157	im.fromstring(Pix)
4158	im.save(Fname,mode)
4159	cb.SetValue(' save as/key:')
4160	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
4161	else:
4162	event.key = cb.GetValue()[0]
4163	cb.SetValue(' save as/key:')
4164	wx.CallAfter(OnKey,event)
4165	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
4166
4167	def OnKey(event): #on key UP!!
4168	try:
4169	keyCode = event.GetKeyCode()
4170	if keyCode > 255:
4171	keyCode = 0
4172	key = chr(keyCode)
4173	except AttributeError: #if from OnKeyBox above
4174	key = str(event.key).upper()
4175	indx = drawingData['selectedAtoms']
4176	cx,ct = drawingData['atomPtrs'][:2]
4177	if key in ['C']:
4178	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
4179	drawingData['viewDir'] = [0,0,1]
4180	drawingData['oldxy'] = []
4181	V0 = np.array([0,0,1])
4182	V = np.inner(Amat,V0)
4183	V /= np.sqrt(np.sum(V**2))
4184	A = np.arccos(np.sum(V*V0))
4185	Q = G2mth.AV2Q(A,[0,1,0])
4186	drawingData['Quaternion'] = Q
4187	SetViewPointText(drawingData['viewPoint'][0])
4188	SetViewDirText(drawingData['viewDir'])
4189	Q = drawingData['Quaternion']
4190	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4191	elif key in ['N']:
4192	drawAtoms = drawingData['Atoms']
4193	if not len(drawAtoms): #no atoms
4194	return
4195	pI = drawingData['viewPoint'][1]
4196	if not len(pI):
4197	pI = [0,0]
4198	if indx:
4199	pI[0] = indx[pI[1]]
4200	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
4201	pI[1] += 1
4202	if pI[1] >= len(indx):
4203	pI[1] = 0
4204	else:
4205	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
4206	pI[0] += 1
4207	if pI[0] >= len(drawAtoms):
4208	pI[0] = 0
4209	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
4210	SetViewPointText(drawingData['viewPoint'][0])
4211	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
4212
4213	elif key in ['P']:
4214	drawAtoms = drawingData['Atoms']
4215	if not len(drawAtoms): #no atoms
4216	return
4217	pI = drawingData['viewPoint'][1]
4218	if not len(pI):
4219	pI = [0,0]
4220	if indx:
4221	pI[0] = indx[pI[1]]
4222	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
4223	pI[1] -= 1
4224	if pI[1] < 0:
4225	pI[1] = len(indx)-1
4226	else:
4227	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
4228	pI[0] -= 1
4229	if pI[0] < 0:
4230	pI[0] = len(drawAtoms)-1
4231	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
4232	SetViewPointText(drawingData['viewPoint'][0])
4233	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
4234	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
4235	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
4236	SetMapRoll(dirDict[key])
4237	if 'rho' in generalData.get('4DmapData',{}):
4238	Set4DMapRoll(dirDict[key])
4239	SetPeakRoll(dirDict[key])
4240	SetMapPeaksText(mapPeaks)
4241	elif key in ['+','-','=','0'] and generalData['Type'] in ['modulated','magnetic']:
4242	if key == '0':
4243	G2frame.tau = 0.
4244	elif key in ['+','=']:
4245	G2frame.tau += 0.05
4246	elif key == '-':
4247	G2frame.tau -= 0.05
4248	G2frame.tau %= 1. #force 0-1 range
4249	Draw('key')
4250
4251	def GetTruePosition(xy,Add=False):
4252	View = glGetIntegerv(GL_VIEWPORT)
4253	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
4254	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
4255	Zmax = 1.
4256	if Add:
4257	Indx = GetSelectedAtoms()
4258	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
4259	for i,peak in enumerate(mapPeaks):
4260	x,y,z = peak[1:4]
4261	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
4262	XY = [int(X),int(View[3]-Y)]
4263	if np.allclose(xy,XY,atol=10) and Z < Zmax:
4264	Zmax = Z
4265	try:
4266	Indx.remove(i)
4267	ClearSelectedAtoms()
4268	for id in Indx:
4269	SetSelectedAtoms(id,Add)
4270	except:
4271	SetSelectedAtoms(i,Add)
4272	else:
4273	cx = drawingData['atomPtrs'][0]
4274	for i,atom in enumerate(drawAtoms):
4275	x,y,z = atom[cx:cx+3]
4276	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
4277	XY = [int(X),int(View[3]-Y)]
4278	if np.allclose(xy,XY,atol=10) and Z < Zmax:
4279	Zmax = Z
4280	try:
4281	Indx.remove(i)
4282	ClearSelectedAtoms()
4283	for id in Indx:
4284	SetSelectedAtoms(id,Add)
4285	except:
4286	SetSelectedAtoms(i,Add)
4287
4288	def OnMouseDown(event):
4289	xy = event.GetPosition()
4290	if event.ShiftDown():
4291	if event.LeftIsDown():
4292	GetTruePosition(xy)
4293	elif event.RightIsDown():
4294	GetTruePosition(xy,True)
4295	else:
4296	drawingData['oldxy'] = list(xy)
4297
4298	def OnMouseMove(event):
4299	if event.ShiftDown(): #don't want any inadvertant moves when picking
4300	return
4301	newxy = event.GetPosition()
4302
4303	if event.Dragging():
4304	if event.AltDown() and rbObj:
4305	if event.LeftIsDown():
4306	SetRBRotation<