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source: trunk/GSASIIplot.py @ 1909

Last change on this file since 1909 was 1909, checked in by vondreele, 8 years ago
fix import names for HKLF files - now explicit Shelx names fix importing problems with run-on numbers in Shelx HKLF 4 & 5 files fix issues with importing structure factors before importing a phase
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 233.6 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-06-26 15:39:44 +0000 (Fri, 26 Jun 2015) $
9	# $Author: vondreele $
10	# $Revision: 1909 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1909 2015-06-26 15:39:44Z 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: 1909 $")
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	'Creates a Matplotlib 2-D plot in the GSAS-II graphics window'
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	'Creates an OpenGL plot in the GSAS-II graphics window'
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	'Creates a 3D Matplotlib plot in the GSAS-II graphics window'
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 GSAS-II graphics'
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) #doesn't work in miniconda
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 and Title in G2frame.GetPhaseData(): #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	Title = 'Unknown'
614	cell = [10,10,10,90,90,90]
615	Mydir = G2frame.dirname
616	drawingData = Data['Drawing']
617	Super = Data['Super']
618	SuperVec = []
619	if Super:
620	SuperVec = np.array(Data['SuperVec'][0])
621	defaultViewPt = copy.copy(drawingData['viewPoint'])
622	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
623	Gmat,gmat = G2lat.cell2Gmat(cell)
624	invcell = G2lat.Gmat2cell(Gmat)
625	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
626	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
627	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
628	Wt = np.array([255,255,255])
629	Rd = np.array([255,0,0])
630	Gr = np.array([0,255,0])
631	wxGreen = wx.Colour(0,255,0)
632	Bl = np.array([0,0,255])
633	Or = np.array([255,128,0])
634	wxOrange = wx.Colour(255,128,0)
635	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]])
636	uEdges = np.array([
637	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
638	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
639	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
640	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
641	def FillHKLRC():
642	R = np.zeros(len(hklRef))
643	C = []
644	HKL = []
645	RC = []
646	for i,refl in enumerate(hklRef):
647	H = refl[:3]
648	if 'HKLF' in Name:
649	Fosq,sig,Fcsq = refl[5+Super:8+Super]
650	if refl[3+Super] < 0:
651	Fosq,sig,Fcsq = [0,1,0]
652	else:
653	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
654	if Super:
655	HKL.append(H+SuperVec*refl[3])
656	else:
657	HKL.append(H)
658	if Data['Type'] == 'Unit':
659	R[i] = 0.1
660	C.append(Gr)
661	elif Data['Type'] == 'Fosq':
662	if Fosq > 0:
663	R[i] = Fosq
664	C.append(Gr)
665	else:
666	R[i] = -Fosq
667	C.append(Rd)
668	elif Data['Type'] == 'Fo':
669	if Fosq > 0:
670	R[i] = np.sqrt(Fosq)
671	C.append(Gr)
672	else:
673	R[i] = np.sqrt(-Fosq)
674	C.append(Rd)
675	elif Data['Type'] == 'dFsq/sig':
676	dFsig = (Fosq-Fcsq)/sig
677	if dFsig > 0:
678	R[i] = dFsig
679	C.append(Gr)
680	else:
681	R[i] = -dFsig
682	C.append(Rd)
683	elif Data['Type'] == 'dFsq':
684	dF = Fosq-Fcsq
685	if dF > 0:
686	R[i] = dF
687	C.append(Gr)
688	else:
689	R[i] = -dF
690	C.append(Rd)
691	R /= np.max(R)
692	R *= Data['Scale']
693	R = np.where(R<1.e-5,1.e-5,R)
694	if Data['Iscale']:
695	R = np.where(R<=1.,R,1.)
696	C = np.array(C)
697	C = (C.T*R).T
698	R = np.ones_like(R)*0.05
699	return HKL,zip(list(R),C)
700
701	def GetTruePosition(xy):
702	View = glGetIntegerv(GL_VIEWPORT)
703	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
704	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
705	Zmax = 1.
706	xy = [int(xy[0]),int(View[3]-xy[1])]
707	for i,ref in enumerate(hklRef):
708	h,k,l = ref[:3]
709	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
710	XY = [int(X),int(Y)]
711	if np.allclose(xy,XY,atol=10) and Z < Zmax:
712	Zmax = Z
713	return [int(h),int(k),int(l)]
714
715	def SetTranslation(newxy):
716	#first get translation vector in screen coords.
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[0],dxy[1],0.])
722	#then transform to rotated crystal coordinates & apply to view point
723	Q = drawingData['Quaternion']
724	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
725	Tx,Ty,Tz = drawingData['viewPoint'][0]
726	Tx += V[0]*0.1
727	Ty += V[1]*0.1
728	Tz += V[2]*0.1
729	drawingData['viewPoint'][0] = Tx,Ty,Tz
730
731	def SetRotation(newxy):
732	'Perform a rotation in x-y space due to a left-mouse drag'
733	#first get rotation vector in screen coords. & angle increment
734	oldxy = drawingData['oldxy']
735	if not len(oldxy): oldxy = list(newxy)
736	dxy = newxy-oldxy
737	drawingData['oldxy'] = list(newxy)
738	V = np.array([dxy[1],dxy[0],0.])
739	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
740	if not A: return # nothing changed, nothing to do
741	# next transform vector back to xtal coordinates via inverse quaternion
742	# & make new quaternion
743	Q = drawingData['Quaternion']
744	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
745	DQ = G2mth.AVdeg2Q(A,V)
746	Q = G2mth.prodQQ(Q,DQ)
747	drawingData['Quaternion'] = Q
748	# finally get new view vector - last row of rotation matrix
749	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
750	VD /= np.sqrt(np.sum(VD**2))
751	drawingData['viewDir'] = VD
752
753	def SetRotationZ(newxy):
754	#first get rotation vector (= view vector) in screen coords. & angle increment
755	View = glGetIntegerv(GL_VIEWPORT)
756	cent = [View[2]/2,View[3]/2]
757	oldxy = drawingData['oldxy']
758	if not len(oldxy): oldxy = list(newxy)
759	dxy = newxy-oldxy
760	drawingData['oldxy'] = list(newxy)
761	V = drawingData['viewDir']
762	A = [0,0]
763	A[0] = dxy[1]*.25
764	A[1] = dxy[0]*.25
765	if newxy[0] > cent[0]:
766	A[0] *= -1
767	if newxy[1] < cent[1]:
768	A[1] *= -1
769	# next transform vector back to xtal coordinates & make new quaternion
770	Q = drawingData['Quaternion']
771	V = np.inner(Amat,V)
772	Qx = G2mth.AVdeg2Q(A[0],V)
773	Qy = G2mth.AVdeg2Q(A[1],V)
774	Q = G2mth.prodQQ(Q,Qx)
775	Q = G2mth.prodQQ(Q,Qy)
776	drawingData['Quaternion'] = Q
777
778	def OnMouseDown(event):
779	xy = event.GetPosition()
780	drawingData['oldxy'] = list(xy)
781
782	def OnMouseMove(event):
783	if event.ShiftDown(): #don't want any inadvertant moves when picking
784	return
785	newxy = event.GetPosition()
786
787	if event.Dragging():
788	if event.LeftIsDown():
789	SetRotation(newxy)
790	Q = drawingData['Quaternion']
791	elif event.RightIsDown():
792	SetTranslation(newxy)
793	Tx,Ty,Tz = drawingData['viewPoint'][0]
794	elif event.MiddleIsDown():
795	SetRotationZ(newxy)
796	Q = drawingData['Quaternion']
797	Draw('move')
798	else:
799	hkl = GetTruePosition(newxy)
800	if hkl:
801	h,k,l = hkl
802	Page.canvas.SetToolTipString('%d %d %d'%(h,k,l))
803	G2frame.G2plotNB.status.SetStatusText('hkl = %d %d %d'%(h,k,l),1)
804
805	def OnMouseWheel(event):
806	if event.ShiftDown():
807	return
808	drawingData['cameraPos'] += event.GetWheelRotation()/120.
809	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
810	Draw('wheel')
811
812	def SetBackground():
813	R,G,B,A = Page.camera['backColor']
814	glClearColor(R,G,B,A)
815	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
816
817	def SetLights():
818	glEnable(GL_DEPTH_TEST)
819	glShadeModel(GL_SMOOTH)
820	glEnable(GL_LIGHTING)
821	glEnable(GL_LIGHT0)
822	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
823	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
824	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
825
826	def RenderBox(x,y,z):
827	xyz = np.array([x,y,z])
828	glEnable(GL_COLOR_MATERIAL)
829	glLineWidth(1)
830	glPushMatrix()
831	glTranslate(x,y,z)
832	glColor4ubv([0,0,0,0])
833	glBegin(GL_LINES)
834	for line,color in zip(uEdges,uColors):
835	glColor3ubv(color)
836	glVertex3fv(line[0])
837	glVertex3fv(line[1])
838	glEnd()
839	glPopMatrix()
840	glColor4ubv([0,0,0,0])
841	glDisable(GL_COLOR_MATERIAL)
842
843	def RenderUnitVectors(x,y,z):
844	xyz = np.array([x,y,z])
845	glEnable(GL_COLOR_MATERIAL)
846	glLineWidth(1)
847	glPushMatrix()
848	glTranslate(x,y,z)
849	glBegin(GL_LINES)
850	for line,color in zip(uEdges,uColors)[:3]:
851	glColor3ubv(color)
852	glVertex3fv(-line[1])
853	glVertex3fv(line[1])
854	glEnd()
855	glPopMatrix()
856	glColor4ubv([0,0,0,0])
857	glDisable(GL_COLOR_MATERIAL)
858
859	def RenderDots(XYZ,RC):
860	glEnable(GL_COLOR_MATERIAL)
861	XYZ = np.array(XYZ)
862	glPushMatrix()
863	for xyz,rc in zip(XYZ,RC):
864	x,y,z = xyz
865	r,c = rc
866	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
867	glPointSize(r*50)
868	glBegin(GL_POINTS)
869	glVertex3fv(xyz)
870	glEnd()
871	glPopMatrix()
872	glColor4ubv([0,0,0,0])
873	glDisable(GL_COLOR_MATERIAL)
874
875	def Draw(caller=''):
876	#useful debug?
877	# if caller:
878	# print caller
879	# end of useful debug
880	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
881	VS = np.array(Page.canvas.GetSize())
882	aspect = float(VS[0])/float(VS[1])
883	cPos = drawingData['cameraPos']
884	Zclip = drawingData['Zclip']*cPos/20.
885	Q = drawingData['Quaternion']
886	Tx,Ty,Tz = drawingData['viewPoint'][0]
887	G,g = G2lat.cell2Gmat(cell)
888	GS = G
889	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
890	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
891	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
892
893	HKL,RC = FillHKLRC()
894
895	SetBackground()
896	glInitNames()
897	glPushName(0)
898
899	glMatrixMode(GL_PROJECTION)
900	glLoadIdentity()
901	glViewport(0,0,VS[0],VS[1])
902	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
903	gluLookAt(0,0,cPos,0,0,0,0,1,0)
904	SetLights()
905
906	glMatrixMode(GL_MODELVIEW)
907	glLoadIdentity()
908	matRot = G2mth.Q2Mat(Q)
909	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
910	glMultMatrixf(matRot.T)
911	glMultMatrixf(B4mat.T)
912	glTranslate(-Tx,-Ty,-Tz)
913	x,y,z = drawingData['viewPoint'][0]
914	if ifBox:
915	RenderBox(x,y,z)
916	else:
917	RenderUnitVectors(x,y,z)
918	RenderUnitVectors(0,0,0)
919	RenderDots(HKL,RC)
920	time0 = time.time()
921	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
922	Page.canvas.SwapBuffers()
923
924	# PlotStructure execution starts here (N.B. initialization above)
925	try:
926	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
927	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
928	except ValueError:
929	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
930	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
931	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
932	Page.views = False
933	view = False
934	altDown = False
935	Font = Page.GetFont()
936	Page.SetFocus()
937	Page.Choice = None
938	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','b: toggle box ','+: increase scale',
939	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
940	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
941	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
942	cb.SetValue(' save as/key:')
943	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
944	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
945	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
946	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
947	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
948	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
949	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
950	Page.camera['position'] = drawingData['cameraPos']
951	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
952	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
953	Page.controls = Data
954	try:
955	Page.canvas.SetCurrent()
956	except:
957	pass
958	Draw('main')
959	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
960
961
962	################################################################################
963	##### PlotPatterns
964	################################################################################
965
966	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
967	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
968	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
969	plotting available.
970	'''
971	global HKL
972	global exclLines
973	global DifLine
974	global Ymax
975	plottype = plotType
976	#patch
977	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
978	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
979	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
980	'refDelt':0.01,})
981	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
982	#end patch
983	def OnPlotKeyPress(event):
984	try: #one way to check if key stroke will work on plot
985	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
986	except TypeError:
987	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
988	return
989	newPlot = False
990	if event.key == 'w':
991	G2frame.Weight = not G2frame.Weight
992	if not G2frame.Weight and 'PWDR' in plottype:
993	G2frame.SinglePlot = True
994	newPlot = True
995	elif event.key == 'e' and 'SASD' in plottype:
996	G2frame.ErrorBars = not G2frame.ErrorBars
997	elif event.key == 'b':
998	G2frame.SubBack = not G2frame.SubBack
999	if not G2frame.SubBack:
1000	G2frame.SinglePlot = True
1001	elif event.key == 'n':
1002	if G2frame.Contour:
1003	pass
1004	else:
1005	G2frame.logPlot = not G2frame.logPlot
1006	if not G2frame.logPlot:
1007	Pattern[0]['Offset'][0] = 0
1008	newPlot = True
1009	elif event.key == 's' and 'PWDR' in plottype:
1010	if G2frame.Contour:
1011	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1012	choice.sort()
1013	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1014	if dlg.ShowModal() == wx.ID_OK:
1015	sel = dlg.GetSelection()
1016	G2frame.ContourColor = choice[sel]
1017	else:
1018	G2frame.ContourColor = 'Paired'
1019	dlg.Destroy()
1020	elif G2frame.SinglePlot:
1021	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1022	if G2frame.plotStyle['sqrtPlot']:
1023	Pattern[0]['delOffset'] = .002
1024	Pattern[0]['refOffset'] = -1.0
1025	Pattern[0]['refDelt'] = .001
1026	else:
1027	Pattern[0]['delOffset'] = .02
1028	Pattern[0]['refOffset'] = -1.0
1029	Pattern[0]['refDelt'] = .01
1030	newPlot = True
1031	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1032	if G2frame.Contour:
1033	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1034	elif Pattern[0]['Offset'][0] < 100.:
1035	Pattern[0]['Offset'][0] += 1.
1036	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1037	if G2frame.Contour:
1038	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1039	elif Pattern[0]['Offset'][0] > 0.:
1040	Pattern[0]['Offset'][0] -= 1.
1041	elif event.key == 'l' and not G2frame.SinglePlot:
1042	Pattern[0]['Offset'][1] -= 1.
1043	elif event.key == 'r' and not G2frame.SinglePlot:
1044	Pattern[0]['Offset'][1] += 1.
1045	elif event.key == 'o' and not G2frame.SinglePlot:
1046	G2frame.Cmax = 1.0
1047	Pattern[0]['Offset'] = [0,0]
1048	elif event.key == 'c' and 'PWDR' in plottype:
1049	newPlot = True
1050	if not G2frame.Contour:
1051	G2frame.SinglePlot = False
1052	Pattern[0]['Offset'] = [0.,0.]
1053	else:
1054	G2frame.SinglePlot = True
1055	G2frame.Contour = not G2frame.Contour
1056	elif event.key == 'q':
1057	if 'PWDR' in plottype:
1058	newPlot = True
1059	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1060	G2frame.plotStyle['dPlot'] = False
1061	elif 'SASD' in plottype:
1062	newPlot = True
1063	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1064	elif event.key == 't' and 'PWDR' in plottype:
1065	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1066	G2frame.plotStyle['qPlot'] = False
1067	newPlot = True
1068	elif event.key == 'm':
1069	G2frame.plotStyle['sqrtPlot'] = False
1070	G2frame.SinglePlot = not G2frame.SinglePlot
1071	newPlot = True
1072	elif event.key in ['+','=']:
1073	if G2frame.PickId:
1074	G2frame.PickId = False
1075	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1076	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1077	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1078	'mitchell','sinc','lanczos']
1079	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1080	if dlg.ShowModal() == wx.ID_OK:
1081	sel = dlg.GetSelection()
1082	G2frame.Interpolate = choice[sel]
1083	else:
1084	G2frame.Interpolate = 'nearest'
1085	dlg.Destroy()
1086	else:
1087	# print 'no binding for key',event.key
1088	#GSASIIpath.IPyBreak()
1089	return
1090	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1091
1092	def OnMotion(event):
1093	xpos = event.xdata
1094	if xpos: #avoid out of frame mouse position
1095	ypos = event.ydata
1096	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1097	try:
1098	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1099	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1100	q = xpos
1101	dsp = 2.*np.pi/q
1102	try:
1103	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1104	except ValueError: #avoid bad value in asin beyond upper limit
1105	pass
1106	elif 'SASD' in plottype:
1107	q = xpos
1108	dsp = 2.*np.pi/q
1109	elif G2frame.plotStyle['dPlot']:
1110	dsp = xpos
1111	q = 2.*np.pi/dsp
1112	xpos = G2lat.Dsp2pos(Parms,xpos)
1113	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1114	xpos = X[xpos]
1115	dsp = G2lat.Pos2dsp(Parms,xpos)
1116	q = 2.*np.pi/dsp
1117	else:
1118	dsp = G2lat.Pos2dsp(Parms,xpos)
1119	q = 2.*np.pi/dsp
1120	if G2frame.Contour: #PWDR only
1121	if 'C' in Parms['Type'][0]:
1122	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1123	else:
1124	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1125	else:
1126	if 'C' in Parms['Type'][0]:
1127	if 'PWDR' in plottype:
1128	if G2frame.plotStyle['sqrtPlot']:
1129	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1130	else:
1131	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1132	elif 'SASD' in plottype:
1133	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1134	else:
1135	if G2frame.plotStyle['sqrtPlot']:
1136	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1137	else:
1138	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1139	if G2frame.itemPicked:
1140	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1141	if G2frame.PickId:
1142	found = []
1143	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1144	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1145	'PWDR' in pickIdText:
1146	indx = -1
1147	if pickIdText in ['Index Peak List','Unit Cells List',]:
1148	indx = -2
1149	if len(HKL):
1150	view = Page.toolbar._views.forward()[0][:2]
1151	wid = view[1]-view[0]
1152	found = HKL[np.where(np.fabs(HKL.T[indx]-xpos) < 0.002*wid)]
1153	if len(found):
1154	if len(found[0]) > 6: #SS reflections
1155	h,k,l,m = found[0][:4]
1156	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1157	else:
1158	h,k,l = found[0][:3]
1159	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1160	else:
1161	Page.canvas.SetToolTipString('')
1162
1163	except TypeError:
1164	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1165
1166	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1167	olderr = np.seterr(invalid='ignore')
1168
1169	def OnPick(event):
1170	'''Respond to an item being picked. This usually means that the item
1171	will be dragged with the mouse.
1172	'''
1173	def OnDragMarker(event):
1174	'''Respond to dragging of a plot Marker
1175	'''
1176	Page.canvas.restore_region(savedplot)
1177	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1178	Page.figure.gca().draw_artist(G2frame.itemPicked)
1179	Page.canvas.blit(Page.figure.gca().bbox)
1180	def OnDragLine(event):
1181	'''Respond to dragging of a plot line
1182	'''
1183	Page.canvas.restore_region(savedplot)
1184	coords = G2frame.itemPicked.get_data()
1185	coords[0][0] = coords[0][1] = event.xdata
1186	coords = G2frame.itemPicked.set_data(coords)
1187	Page.figure.gca().draw_artist(G2frame.itemPicked)
1188	Page.canvas.blit(Page.figure.gca().bbox)
1189
1190	if G2frame.itemPicked is not None: return
1191	PatternId = G2frame.PatternId
1192	try:
1193	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1194	except TypeError:
1195	return
1196	PickId = G2frame.PickId
1197	pick = event.artist
1198	mouse = event.mouseevent
1199	xpos = pick.get_xdata()
1200	ypos = pick.get_ydata()
1201	ind = event.ind
1202	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1203	# convert from plot units
1204	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1205	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1206	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1207	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1208	if G2frame.plotStyle['sqrtPlot']:
1209	xy[1] = xy[1]**2
1210	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1211	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1212	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1213	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1214	data['peaks'].append(XY)
1215	data['sigDict'] = {} #now invalid
1216	G2pdG.UpdatePeakGrid(G2frame,data)
1217	PlotPatterns(G2frame,plotType=plottype)
1218	else: #picked a peak list line
1219	G2frame.itemPicked = pick
1220	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1221	if ind.all() != [0]: #picked a data point
1222	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1223	data = G2frame.PatternTree.GetItemPyData(LimitId)
1224	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1225	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1226	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1227	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1228	if G2frame.ifGetExclude:
1229	excl = [0,0]
1230	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1231	excl[1] = excl[0]+0.1
1232	data.append(excl)
1233	G2frame.ifGetExclude = False
1234	else:
1235	if mouse.button==1:
1236	data[1][0] = min(xy[0],data[1][1])
1237	if mouse.button==3:
1238	data[1][1] = max(xy[0],data[1][0])
1239	G2frame.PatternTree.SetItemPyData(LimitId,data)
1240	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1241	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1242	else: #picked a limit line
1243	# prepare to animate move of line
1244	G2frame.itemPicked = pick
1245	pick.set_linestyle(':') # set line as dotted
1246	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1247	Plot = Page.figure.gca()
1248	Page.canvas.draw() # refresh without dotted line & save bitmap
1249	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1250	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1251	pick.set_linestyle('--') # back to dashed
1252
1253	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1254	if ind.all() != [0]: #picked a data point
1255	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1256	data = G2frame.PatternTree.GetItemPyData(LimitId)
1257	if mouse.button==1:
1258	data[1][0] = min(xy[0],data[1][1])
1259	if mouse.button==3:
1260	data[1][1] = max(xy[0],data[1][0])
1261	G2frame.PatternTree.SetItemPyData(LimitId,data)
1262	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1263	else: #picked a limit line
1264	G2frame.itemPicked = pick
1265	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1266	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1267	):
1268	G2frame.itemPicked = pick
1269	pick = str(pick)
1270	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1271	# selected a fixed background point. Can move it or delete it.
1272	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1273	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1274	break
1275	# mode will be 'Add' or 'Move' or 'Del'
1276	if pick.get_marker() == 'D':
1277	# find the closest point
1278	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1279	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1280	G2frame.fixPtMarker = d2.index(min(d2))
1281	if mode == 'Move':
1282	# animate move of FixedBkg marker
1283	G2frame.itemPicked = pick
1284	pick.set_marker('\|') # change the point appearance
1285	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1286	Plot = Page.figure.gca()
1287	Page.canvas.draw() # refresh with changed point & save bitmap
1288	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1289	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1290	pick.set_marker('D') # put it back
1291	elif mode == 'Del':
1292	del backDict['FixedPoints'][G2frame.fixPtMarker]
1293	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1294	return
1295	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1296	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1297	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1298	if G2frame.cid is not None: # if there is a drag connection, delete it
1299	Page.canvas.mpl_disconnect(G2frame.cid)
1300	G2frame.cid = None
1301	PickId = G2frame.PickId # points to item in tree
1302	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1303	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1304	return
1305	# Background page, deal with fixed background points
1306	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1307	return
1308	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1309	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1310	try:
1311	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1312	except TypeError:
1313	return
1314	# unit conversions
1315	xy = [event.xdata,event.ydata]
1316	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1317	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1318	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1319	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1320	if G2frame.plotStyle['sqrtPlot']:
1321	xy[1] = xy[1]**2
1322	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1323	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1324	break
1325	if mode == 'Add':
1326	backDict['FixedPoints'].append(xy)
1327	Plot = Page.figure.gca()
1328	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1329	Page.canvas.draw()
1330	return
1331	elif G2frame.itemPicked is not None: # end of drag in move
1332	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1333	G2frame.itemPicked = None
1334	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1335	return
1336
1337	if G2frame.itemPicked is None: return
1338	if str(DifLine[0]) == str(G2frame.itemPicked):
1339	data = G2frame.PatternTree.GetItemPyData(PickId)
1340	ypos = event.ydata
1341	Pattern[0]['delOffset'] = -ypos/Ymax
1342	G2frame.itemPicked = None
1343	G2frame.PatternTree.SetItemPyData(PickId,data)
1344	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1345	return
1346	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1347	xpos = event.xdata
1348	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1349	lines = []
1350	for line in G2frame.Lines:
1351	lines.append(line.get_xdata()[0])
1352	try:
1353	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1354	except ValueError:
1355	lineNo = -1
1356	if lineNo in [0,1] or lineNo in exclLines:
1357	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1358	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1359	id = lineNo/2+1
1360	id2 = lineNo%2
1361	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1362	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1363	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1364	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1365	else:
1366	limits[id][id2] = xpos
1367	if id > 1 and limits[id][0] > limits[id][1]:
1368	limits[id].reverse()
1369	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1370	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1371	G2frame.PatternTree.SetItemPyData(LimitId,limits)
1372	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1373	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1374	elif lineNo > 1:
1375	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1376	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1377	if event.button == 3:
1378	del peaks['peaks'][lineNo-2]
1379	else:
1380	if G2frame.plotStyle['qPlot']:
1381	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1382	elif G2frame.plotStyle['dPlot']:
1383	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1384	else:
1385	peaks['peaks'][lineNo-2][0] = xpos
1386	peaks['sigDict'] = {} #no longer valid
1387	G2frame.PatternTree.SetItemPyData(PeakId,peaks)
1388	G2pdG.UpdatePeakGrid(G2frame,peaks)
1389	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1390	lines = []
1391	for line in G2frame.Lines:
1392	lines.append(line.get_xdata()[0])
1393	try:
1394	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1395	except ValueError:
1396	lineNo = -1
1397	if lineNo in [0,1]:
1398	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1399	data = G2frame.PatternTree.GetItemPyData(LimitId)
1400	data[1][lineNo] = xpos
1401	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1402	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1403	G2frame.PatternTree.SetItemPyData(LimitId,data)
1404	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1405	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1406	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1407	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1408	if 'line' not in pick: #avoid data points, etc.
1409	data = G2frame.PatternTree.GetItemPyData(PickId)
1410	num = Phases.keys().index(pick)
1411	if num:
1412	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1413	else: #1st row of refl ticks
1414	data[0]['refOffset'] = event.ydata
1415	G2frame.PatternTree.SetItemPyData(PickId,data)
1416	PlotPatterns(G2frame,plotType=plottype)
1417	G2frame.itemPicked = None
1418
1419	# beginning PlotPatterns execution
1420	try:
1421	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1422	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1423	Plot = Page.figure.gca() #get previous powder plot & get limits
1424	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1425	Page.figure.clf()
1426	Plot = Page.figure.gca() #get a fresh plot after clf()
1427	except ValueError:
1428	if plottype == 'SASD':
1429	G2frame.logPlot = True
1430	G2frame.ErrorBars = True
1431	newPlot = True
1432	G2frame.Cmax = 1.0
1433	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1434	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1435	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1436	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1437	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1438	Page.canvas.mpl_connect('pick_event', OnPick)
1439	Page.canvas.mpl_connect('button_release_event', OnRelease)
1440	Page.canvas.mpl_connect('button_press_event',OnPress)
1441	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1442	Page.SetFocus()
1443	G2frame.G2plotNB.status.DestroyChildren()
1444	if G2frame.Contour:
1445	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1446	'i: interpolation method','s: color scheme','c: contour off')
1447	else:
1448	if G2frame.logPlot:
1449	if 'PWDR' in plottype:
1450	if G2frame.SinglePlot:
1451	Page.Choice = (' key press','n: log(I) off',
1452	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1453	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1454	else:
1455	Page.Choice = (' key press','n: log(I) off',
1456	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1457	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1458	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1459	elif 'SASD' in plottype:
1460	if G2frame.SinglePlot:
1461	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1462	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1463	else:
1464	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1465	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1466	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1467	else:
1468	if 'PWDR' in plottype:
1469	if G2frame.SinglePlot:
1470	Page.Choice = (' key press',
1471	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1472	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1473	'w: toggle divide by sig','+: no selection')
1474	else:
1475	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1476	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1477	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1478	'w: toggle divide by sig','+: no selection')
1479	elif 'SASD' in plottype:
1480	if G2frame.SinglePlot:
1481	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1482	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1483	else:
1484	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1485	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1486	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1487	G2frame.cid = None
1488	Page.keyPress = OnPlotKeyPress
1489	PickId = G2frame.PickId
1490	PatternId = G2frame.PatternId
1491	colors=['b','g','r','c','m','k']
1492	Lines = []
1493	exclLines = []
1494	if G2frame.SinglePlot and PatternId:
1495	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1496	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1497	PlotList = [Pattern,]
1498	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1499	G2frame.PatternId, 'Instrument Parameters'))
1500	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1501	ParmList = [Parms,]
1502	SampleList = [Sample,]
1503	Title = Pattern[-1]
1504	else:
1505	Title = os.path.split(G2frame.GSASprojectfile)[1]
1506	PlotList = []
1507	ParmList = []
1508	SampleList = []
1509	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1510	while item:
1511	if plottype in G2frame.PatternTree.GetItemText(item):
1512	Pattern = G2frame.PatternTree.GetItemPyData(item)
1513	if len(Pattern) < 3: # put name on end if needed
1514	Pattern.append(G2frame.PatternTree.GetItemText(item))
1515	if 'Offset' not in Pattern[0]: #plot offset data
1516	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1517	PlotList.append(Pattern)
1518	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1519	item,'Instrument Parameters'))[0])
1520	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1521	item, 'Sample Parameters')))
1522	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1523	lenX = 0
1524	if PickId:
1525	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
1526	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1527	HKL = []
1528	if Phases:
1529	try:
1530	for peak in Phases[G2frame.RefList]['RefList']:
1531	if len(peak) > 15:
1532	HKL.append(peak[:7]) #SS reflection list - need peak[:7]
1533	else:
1534	HKL.append(peak[:6])
1535	except TypeError: #old style patch
1536	for peak in Phases[G2frame.RefList]:
1537	HKL.append(peak[:6])
1538	HKL = np.array(HKL)
1539	else:
1540	HKL = np.array(G2frame.HKL)
1541	Ymax = None
1542	for Pattern in PlotList:
1543	xye = Pattern[1]
1544	if xye[1] is None: continue
1545	if Ymax is None: Ymax = max(xye[1])
1546	Ymax = max(Ymax,max(xye[1]))
1547	if Ymax is None: return # nothing to plot
1548	offsetX = Pattern[0]['Offset'][1]
1549	offsetY = Pattern[0]['Offset'][0]
1550	if G2frame.logPlot:
1551	Title = 'log('+Title+')'
1552	Plot.set_title(Title)
1553	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1554	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1555	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1556	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1557	else:
1558	if 'C' in ParmList[0]['Type'][0]:
1559	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1560	else:
1561	if G2frame.Contour:
1562	Plot.set_xlabel(r'Channel no.',fontsize=16)
1563	else:
1564	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1565	if G2frame.Weight:
1566	if 'PWDR' in plottype:
1567	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1568	elif 'SASD' in plottype:
1569	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1570	else:
1571	if 'C' in ParmList[0]['Type'][0]:
1572	if 'PWDR' in plottype:
1573	if G2frame.plotStyle['sqrtPlot']:
1574	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1575	else:
1576	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1577	elif 'SASD' in plottype:
1578	if G2frame.sqPlot:
1579	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1580	else:
1581	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1582	else:
1583	if G2frame.plotStyle['sqrtPlot']:
1584	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1585	else:
1586	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1587	if G2frame.Contour:
1588	ContourZ = []
1589	ContourY = []
1590	Nseq = 0
1591	for N,Pattern in enumerate(PlotList):
1592	Parms = ParmList[N]
1593	Sample = SampleList[N]
1594	if 'C' in Parms['Type'][0]:
1595	wave = G2mth.getWave(Parms)
1596	else:
1597	difC = Parms['difC'][1]
1598	ifpicked = False
1599	LimitId = 0
1600	if Pattern[1] is None: continue # skip over uncomputed simulations
1601	xye = ma.array(ma.getdata(Pattern[1]))
1602	Zero = Parms.get('Zero',[0.,0.])[1]
1603	if PickId:
1604	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1605	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1606	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1607	excls = limits[2:]
1608	for excl in excls:
1609	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1610	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1611	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1612	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1613	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1614	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1615	X = G2lat.Pos2dsp(Parms,xye[0])
1616	else:
1617	X = xye[0]
1618	if not lenX:
1619	lenX = len(X)
1620	if 'PWDR' in plottype:
1621	if G2frame.plotStyle['sqrtPlot']:
1622	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1623	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1624	np.seterr(invalid=olderr['invalid'])
1625	else:
1626	Y = xye[1]+offsetYNYmax/100.0
1627	elif 'SASD' in plottype:
1628	B = xye[5]
1629	if G2frame.sqPlot:
1630	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1631	else:
1632	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1633	if LimitId and ifpicked:
1634	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1635	lims = limits[1]
1636	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1637	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1638	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1639	lims = G2lat.Pos2dsp(Parms,lims)
1640	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1641	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1642	for i,item in enumerate(limits[2:]):
1643	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1644	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1645	exclLines += [2i+2,2i+3]
1646	if G2frame.Contour:
1647	if lenX == len(X):
1648	ContourY.append(N)
1649	ContourZ.append(Y)
1650	if 'C' in ParmList[0]['Type'][0]:
1651	ContourX = X
1652	else: #'T'OF
1653	ContourX = range(lenX)
1654	Nseq += 1
1655	Plot.set_ylabel('Data sequence',fontsize=12)
1656	else:
1657	if 'SASD' in plottype and G2frame.logPlot:
1658	X = (1.01)(offsetXN)
1659	else:
1660	X += offsetX.005N
1661	Xum = ma.getdata(X)
1662	DifLine = ['']
1663	if ifpicked:
1664	if G2frame.plotStyle['sqrtPlot']:
1665	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1666	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1667	np.seterr(invalid=olderr['invalid'])
1668	else:
1669	Z = xye[3]+offsetYNYmax/100.0
1670	if 'PWDR' in plottype:
1671	if G2frame.plotStyle['sqrtPlot']:
1672	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1673	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1674	np.seterr(invalid=olderr['invalid'])
1675	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1676	else:
1677	W = xye[4]+offsetYNYmax/100.0
1678	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1679	elif 'SASD' in plottype:
1680	if G2frame.sqPlot:
1681	W = xye[4]X*4
1682	Z = xye[3]X*4
1683	B = BX*4
1684	else:
1685	W = xye[4]
1686	if G2frame.SubBack:
1687	YB = Y-B
1688	ZB = Z
1689	else:
1690	YB = Y
1691	ZB = Z+B
1692	Plot.set_yscale("log",nonposy='mask')
1693	if np.any(W>0.):
1694	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1695	else:
1696	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1697	if G2frame.logPlot:
1698	if 'PWDR' in plottype:
1699	Plot.set_yscale("log",nonposy='mask')
1700	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1701	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1702	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1703	elif 'SASD' in plottype:
1704	Plot.set_xscale("log",nonposx='mask')
1705	Ibeg = np.searchsorted(X,limits[1][0])
1706	Ifin = np.searchsorted(X,limits[1][1])
1707	if G2frame.Weight:
1708	Plot.set_yscale("linear")
1709	DS = (YB-ZB)*np.sqrt(xye[2])
1710	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1711	Plot.axhline(0.,color=wx.BLACK)
1712	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1713	else:
1714	Plot.set_yscale("log",nonposy='mask')
1715	if G2frame.ErrorBars:
1716	if G2frame.sqPlot:
1717	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1718	ecolor=colors[N%6],picker=3.,clip_on=False)
1719	else:
1720	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1721	ecolor=colors[N%6],picker=3.,clip_on=False)
1722	else:
1723	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1724	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1725	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1726	elif G2frame.Weight and 'PWDR' in plottype:
1727	DY = xye[1]*np.sqrt(xye[2])
1728	Ymax = max(DY)
1729	DZ = xye[3]*np.sqrt(xye[2])
1730	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1731	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1732	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1733	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1734	Plot.axhline(0.,color=wx.BLACK)
1735	else:
1736	if G2frame.SubBack:
1737	if 'PWDR' in plottype:
1738	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1739	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1740	else:
1741	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1742	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1743	else:
1744	if 'PWDR' in plottype:
1745	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1746	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1747	else:
1748	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1749	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1750	if 'PWDR' in plottype:
1751	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1752	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1753	Plot.axhline(0.,color=wx.BLACK)
1754	Page.canvas.SetToolTipString('')
1755	if PickId:
1756	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1757	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1758	Page.canvas.SetToolTipString(tip)
1759	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1760	for item in data['peaks']:
1761	if G2frame.plotStyle['qPlot']:
1762	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1763	elif G2frame.plotStyle['dPlot']:
1764	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1765	else:
1766	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1767	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1768	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1769	Page.canvas.SetToolTipString(tip)
1770	data = G2frame.LimitsTable.GetData()
1771
1772	else: #not picked
1773	if G2frame.logPlot:
1774	if 'PWDR' in plottype:
1775	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1776	elif 'SASD' in plottype:
1777	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1778	else:
1779	if 'PWDR' in plottype:
1780	Plot.plot(X,Y,colors[N%6],picker=False)
1781	elif 'SASD' in plottype:
1782	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1783	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1784
1785	if G2frame.logPlot and 'PWDR' in plottype:
1786	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1787	if PickId and not G2frame.Contour:
1788	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1789	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1790	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1791	if not len(peaks): return # are there any peaks?
1792	for peak in peaks[0]:
1793	if peak[2]:
1794	if G2frame.plotStyle['qPlot']:
1795	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1796	if G2frame.plotStyle['dPlot']:
1797	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1798	else:
1799	Plot.axvline(peak[0],color='b')
1800	for hkl in G2frame.HKL:
1801	clr = 'r'
1802	if len(hkl) > 6 and hkl[3]:
1803	clr = 'g'
1804	if G2frame.plotStyle['qPlot']:
1805	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1806	if G2frame.plotStyle['dPlot']:
1807	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1808	else:
1809	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1810	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1811	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1812	refColors=['b','r','c','g','m','k']
1813	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1814	for pId,phase in enumerate(Phases):
1815	try: #patch for old style reflection lists
1816	peaks = Phases[phase]['RefList']
1817	except TypeError:
1818	peaks = Phases[phase]
1819	if not len(peaks):
1820	continue
1821	if Phases[phase].get('Super',False):
1822	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1823	else:
1824	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1825	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1826	if G2frame.plotStyle['qPlot']:
1827	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1828	elif G2frame.plotStyle['dPlot']:
1829	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1830	else:
1831	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1832	if len(Phases):
1833	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1834	if handles:
1835	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1836
1837	if G2frame.Contour:
1838	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1839	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1840	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1841	Page.figure.colorbar(Img)
1842	else:
1843	G2frame.Lines = Lines
1844	if G2frame.PatternTree.GetItemText(PickId) == 'Background':
1845	# plot fixed background points
1846	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1847	try:
1848	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1849	except TypeError:
1850	Parms = None
1851	for x,y in backDict.get('FixedPoints',[]):
1852	# "normal" intensity modes only!
1853	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1854	break
1855	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1856	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1857	elif G2frame.plotStyle['sqrtPlot']:
1858	y = math.sqrt(y)
1859	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1860	if Parms:
1861	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1862	else:
1863	break
1864	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1865	if Parms:
1866	x = G2lat.Dsp2pos(Parms,x)
1867	else:
1868	break
1869	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1870	if not newPlot:
1871	Page.toolbar.push_current()
1872	Plot.set_xlim(G2frame.xylim[0])
1873	Plot.set_ylim(G2frame.xylim[1])
1874	# xylim = []
1875	Page.toolbar.push_current()
1876	Page.toolbar.draw()
1877	else:
1878	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1879	Page.canvas.draw()
1880	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1881	# and sqrt(-ve) in np.where usage
1882	# G2frame.Pwdr = True
1883
1884	################################################################################
1885	##### PlotDeltSig
1886	################################################################################
1887
1888	def PlotDeltSig(G2frame,kind):
1889	'needs a doc string'
1890	try:
1891	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1892	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1893	Page.figure.clf()
1894	Plot = Page.figure.gca() #get a fresh plot after clf()
1895	except ValueError:
1896	newPlot = True
1897	G2frame.Cmax = 1.0
1898	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1899	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1900	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1901	Page.Choice = None
1902	PatternId = G2frame.PatternId
1903	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1904	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1905	wtFactor = Pattern[0]['wtFactor']
1906	if kind == 'PWDR':
1907	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1908	xye = np.array(Pattern[1])
1909	xmin = np.searchsorted(xye[0],limits[0])
1910	xmax = np.searchsorted(xye[0],limits[1])
1911	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1912	elif kind == 'HKLF':
1913	refl = Pattern[1]['RefList']
1914	im = 0
1915	if Pattern[1]['Super']:
1916	im = 1
1917	DS = []
1918	for ref in refl:
1919	if ref[6+im] > 0.:
1920	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1921	Page.SetFocus()
1922	G2frame.G2plotNB.status.DestroyChildren()
1923	DS.sort()
1924	EDS = np.zeros_like(DS)
1925	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1926	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1927	T = np.sqrt(np.log(1.0/DX**2))
1928	top = 2.515517+0.802853T+0.010328T**2
1929	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1930	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1931	low1 = np.searchsorted(EDS,-1.)
1932	hi1 = np.searchsorted(EDS,1.)
1933	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1934	frac = 100.*(hi1-low1)/len(DS)
1935	G2frame.G2plotNB.status.SetStatusText( \
1936	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1937	Plot.set_title('Normal probability for '+Pattern[-1])
1938	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1939	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1940	Plot.plot(EDS,DS,'r+',label='result')
1941	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1942	Plot.legend(loc='upper left')
1943	np.seterr(invalid='warn')
1944	Page.canvas.draw()
1945
1946	################################################################################
1947	##### PlotISFG
1948	################################################################################
1949
1950	def PlotISFG(G2frame,newPlot=False,type=''):
1951	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1952	or multiple plots with waterfall and contour plots as options
1953	'''
1954	if not type:
1955	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1956	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1957	return
1958	superMinusOne = unichr(0xaf)+unichr(0xb9)
1959
1960	def OnPlotKeyPress(event):
1961	newPlot = False
1962	if event.key == 'u':
1963	if G2frame.Contour:
1964	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1965	elif Pattern[0]['Offset'][0] < 100.:
1966	Pattern[0]['Offset'][0] += 1.
1967	elif event.key == 'd':
1968	if G2frame.Contour:
1969	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1970	elif Pattern[0]['Offset'][0] > 0.:
1971	Pattern[0]['Offset'][0] -= 1.
1972	elif event.key == 'l':
1973	Pattern[0]['Offset'][1] -= 1.
1974	elif event.key == 'r':
1975	Pattern[0]['Offset'][1] += 1.
1976	elif event.key == 'o':
1977	Pattern[0]['Offset'] = [0,0]
1978	elif event.key == 'c':
1979	newPlot = True
1980	G2frame.Contour = not G2frame.Contour
1981	if not G2frame.Contour:
1982	G2frame.SinglePlot = False
1983	Pattern[0]['Offset'] = [0.,0.]
1984	elif event.key == 's':
1985	if G2frame.Contour:
1986	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1987	choice.sort()
1988	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1989	if dlg.ShowModal() == wx.ID_OK:
1990	sel = dlg.GetSelection()
1991	G2frame.ContourColor = choice[sel]
1992	else:
1993	G2frame.ContourColor = 'Paired'
1994	dlg.Destroy()
1995	else:
1996	G2frame.SinglePlot = not G2frame.SinglePlot
1997	elif event.key == 'i': #for smoothing contour plot
1998	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1999	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2000	'mitchell','sinc','lanczos']
2001	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2002	if dlg.ShowModal() == wx.ID_OK:
2003	sel = dlg.GetSelection()
2004	G2frame.Interpolate = choice[sel]
2005	else:
2006	G2frame.Interpolate = 'nearest'
2007	dlg.Destroy()
2008	elif event.key == 't' and not G2frame.Contour:
2009	G2frame.Legend = not G2frame.Legend
2010	PlotISFG(G2frame,newPlot=newPlot,type=type)
2011
2012	def OnKeyBox(event):
2013	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2014	event.key = cb.GetValue()[0]
2015	cb.SetValue(' key press')
2016	wx.CallAfter(OnPlotKeyPress,event)
2017	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2018
2019	def OnMotion(event):
2020	xpos = event.xdata
2021	if xpos: #avoid out of frame mouse position
2022	ypos = event.ydata
2023	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2024	try:
2025	if G2frame.Contour:
2026	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2027	else:
2028	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2029	except TypeError:
2030	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2031
2032	xylim = []
2033	try:
2034	plotNum = G2frame.G2plotNB.plotList.index(type)
2035	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2036	if not newPlot:
2037	Plot = Page.figure.gca() #get previous plot & get limits
2038	xylim = Plot.get_xlim(),Plot.get_ylim()
2039	Page.figure.clf()
2040	Plot = Page.figure.gca()
2041	except ValueError:
2042	newPlot = True
2043	G2frame.Cmax = 1.0
2044	Plot = G2frame.G2plotNB.addMpl(type).gca()
2045	plotNum = G2frame.G2plotNB.plotList.index(type)
2046	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2047	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2048	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2049
2050	Page.SetFocus()
2051	G2frame.G2plotNB.status.DestroyChildren()
2052	if G2frame.Contour:
2053	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2054	'i: interpolation method','s: color scheme','c: contour off')
2055	else:
2056	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2057	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2058	Page.keyPress = OnPlotKeyPress
2059	PatternId = G2frame.PatternId
2060	PickId = G2frame.PickId
2061	Plot.set_title(type)
2062	if type == 'G(R)':
2063	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2064	else:
2065	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2066	Plot.set_ylabel(r''+type,fontsize=14)
2067	colors=['b','g','r','c','m','k']
2068	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2069	Pattern = []
2070	if G2frame.SinglePlot:
2071	name = G2frame.PatternTree.GetItemText(PatternId)
2072	name = type+name[4:]
2073	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2074	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2075	if Pattern:
2076	Pattern.append(name)
2077	PlotList = [Pattern,]
2078	else:
2079	PlotList = []
2080	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2081	while item:
2082	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2083	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2084	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2085	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2086	if Pattern:
2087	Pattern.append(name)
2088	PlotList.append(Pattern)
2089	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2090	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2091	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2092	Xb = [0.,10.]
2093	Yb = [0.,-40.np.pinumbDen]
2094	Ymax = 0.01
2095	lenX = 0
2096	for Pattern in PlotList:
2097	try:
2098	xye = Pattern[1]
2099	except IndexError:
2100	return
2101	Ymax = max(Ymax,max(xye[1]))
2102	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2103	if G2frame.Contour:
2104	ContourZ = []
2105	ContourY = []
2106	Nseq = 0
2107	for N,Pattern in enumerate(PlotList):
2108	xye = Pattern[1]
2109	if PickId:
2110	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2111	X = xye[0]
2112	if not lenX:
2113	lenX = len(X)
2114	Y = xye[1]+offset*N
2115	if G2frame.Contour:
2116	if lenX == len(X):
2117	ContourY.append(N)
2118	ContourZ.append(Y)
2119	ContourX = X
2120	Nseq += 1
2121	Plot.set_ylabel('Data sequence',fontsize=12)
2122	else:
2123	X = xye[0]+Pattern[0]['Offset'][1].005N
2124	if ifpicked:
2125	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2126	Page.canvas.SetToolTipString('')
2127	else:
2128	if G2frame.Legend:
2129	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2130	else:
2131	Plot.plot(X,Y,colors[N%6],picker=False)
2132	if type == 'G(R)':
2133	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2134	elif type == 'F(Q)':
2135	Plot.axhline(0.,color=wx.BLACK)
2136	elif type == 'S(Q)':
2137	Plot.axhline(1.,color=wx.BLACK)
2138	if G2frame.Contour:
2139	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2140	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2141	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2142	Page.figure.colorbar(Img)
2143	elif G2frame.Legend:
2144	Plot.legend(loc='best')
2145	if not newPlot:
2146	Page.toolbar.push_current()
2147	Plot.set_xlim(xylim[0])
2148	Plot.set_ylim(xylim[1])
2149	xylim = []
2150	Page.toolbar.push_current()
2151	Page.toolbar.draw()
2152	else:
2153	Page.canvas.draw()
2154
2155	################################################################################
2156	##### PlotCalib
2157	################################################################################
2158
2159	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2160	'''plot of CW or TOF peak calibration
2161	'''
2162	def OnMotion(event):
2163	xpos = event.xdata
2164	if xpos: #avoid out of frame mouse position
2165	ypos = event.ydata
2166	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2167	try:
2168	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2169	except TypeError:
2170	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2171	found = []
2172	wid = 1
2173	view = Page.toolbar._views.forward()
2174	if view:
2175	view = view[0][:2]
2176	wid = view[1]-view[0]
2177	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2178	if len(found):
2179	pos = found[0][1]
2180	if 'C' in Inst['Type'][0]:
2181	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2182	else:
2183	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2184	else:
2185	Page.canvas.SetToolTipString('')
2186
2187	Title = 'Position calibration'
2188	try:
2189	plotNum = G2frame.G2plotNB.plotList.index(Title)
2190	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2191	if not newPlot:
2192	Plot = Page.figure.gca()
2193	xylim = Plot.get_xlim(),Plot.get_ylim()
2194	Page.figure.clf()
2195	Plot = Page.figure.gca()
2196	except ValueError:
2197	newPlot = True
2198	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2199	plotNum = G2frame.G2plotNB.plotList.index(Title)
2200	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2201	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2202
2203	Page.Choice = None
2204	Page.SetFocus()
2205	G2frame.G2plotNB.status.DestroyChildren()
2206	Plot.set_title(Title)
2207	Plot.set_xlabel(r'd-spacing',fontsize=14)
2208	if 'C' in Inst['Type'][0]:
2209	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2210	else:
2211	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2212	for ixy,xyw in enumerate(XY):
2213	if len(xyw) > 2:
2214	X,Y,W = xyw
2215	else:
2216	X,Y = xyw
2217	W = 0.
2218	Yc = G2lat.Dsp2pos(Inst,X)
2219	if 'C' in Inst['Type'][0]:
2220	Y = Y-Yc
2221	E = Sigs[ixy]
2222	bin = W/2.
2223	else:
2224	Y = (Y-Yc)/Yc
2225	E = Sigs[ixy]/Yc
2226	bin = W/(2.*Yc)
2227	if E:
2228	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2229	if ixy:
2230	Plot.plot(X,Y,'kx',picker=3)
2231	else:
2232	Plot.plot(X,Y,'kx',label='peak')
2233	if W:
2234	if ixy:
2235	Plot.plot(X,bin,'b+')
2236	else:
2237	Plot.plot(X,bin,'b+',label='bin width')
2238	Plot.plot(X,-bin,'b+')
2239	Plot.axhline(0.,color='r',linestyle='--')
2240	Plot.legend(loc='best')
2241	if not newPlot:
2242	Page.toolbar.push_current()
2243	Plot.set_xlim(xylim[0])
2244	Plot.set_ylim(xylim[1])
2245	# xylim = []
2246	Page.toolbar.push_current()
2247	Page.toolbar.draw()
2248	else:
2249	Page.canvas.draw()
2250
2251	################################################################################
2252	##### PlotXY
2253	################################################################################
2254
2255	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2256	'''simple plot of xy data, used for diagnostic purposes
2257	'''
2258	def OnMotion(event):
2259	xpos = event.xdata
2260	if xpos: #avoid out of frame mouse position
2261	ypos = event.ydata
2262	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2263	try:
2264	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2265	except TypeError:
2266	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2267
2268	try:
2269	plotNum = G2frame.G2plotNB.plotList.index(Title)
2270	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2271	if not newPlot:
2272	Plot = Page.figure.gca()
2273	xylim = Plot.get_xlim(),Plot.get_ylim()
2274	Page.figure.clf()
2275	Plot = Page.figure.gca()
2276	except ValueError:
2277	newPlot = True
2278	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2279	plotNum = G2frame.G2plotNB.plotList.index(Title)
2280	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2281	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2282
2283	Page.Choice = None
2284	Page.SetFocus()
2285	G2frame.G2plotNB.status.DestroyChildren()
2286	Plot.set_title(Title)
2287	if labelX:
2288	Plot.set_xlabel(r''+labelX,fontsize=14)
2289	else:
2290	Plot.set_xlabel(r'X',fontsize=14)
2291	if labelY:
2292	Plot.set_ylabel(r''+labelY,fontsize=14)
2293	else:
2294	Plot.set_ylabel(r'Y',fontsize=14)
2295	colors=['b','g','r','c','m','k']
2296	for ixy,xy in enumerate(XY):
2297	X,Y = xy
2298	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2299	if len(XY2):
2300	for ixy,xy in enumerate(XY2):
2301	X,Y = xy
2302	Plot.plot(X,Y,colors[ixy%6],picker=False)
2303	if not newPlot:
2304	Page.toolbar.push_current()
2305	Plot.set_xlim(xylim[0])
2306	Plot.set_ylim(xylim[1])
2307	xylim = []
2308	Page.toolbar.push_current()
2309	Page.toolbar.draw()
2310	else:
2311	Page.canvas.draw()
2312
2313	################################################################################
2314	##### PlotStrain
2315	################################################################################
2316
2317	def PlotStrain(G2frame,data,newPlot=False):
2318	'''plot of strain data, used for diagnostic purposes
2319	'''
2320	def OnMotion(event):
2321	xpos = event.xdata
2322	if xpos: #avoid out of frame mouse position
2323	ypos = event.ydata
2324	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2325	try:
2326	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2327	except TypeError:
2328	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2329
2330	try:
2331	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2332	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2333	if not newPlot:
2334	Plot = Page.figure.gca()
2335	xylim = Plot.get_xlim(),Plot.get_ylim()
2336	Page.figure.clf()
2337	Plot = Page.figure.gca()
2338	except ValueError:
2339	newPlot = True
2340	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2341	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2342	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2343	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2344
2345	Page.Choice = None
2346	Page.SetFocus()
2347	G2frame.G2plotNB.status.DestroyChildren()
2348	Plot.set_title('Strain')
2349	Plot.set_ylabel(r'd-spacing',fontsize=14)
2350	Plot.set_xlabel(r'Azimuth',fontsize=14)
2351	colors=['b','g','r','c','m','k']
2352	for N,item in enumerate(data['d-zero']):
2353	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2354	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2355	Y,X = np.array(item['ImtaCalc'])
2356	Plot.plot(X,Y,colors[N%6],picker=False)
2357	if not newPlot:
2358	Page.toolbar.push_current()
2359	Plot.set_xlim(xylim[0])
2360	Plot.set_ylim(xylim[1])
2361	xylim = []
2362	Page.toolbar.push_current()
2363	Page.toolbar.draw()
2364	else:
2365	Page.canvas.draw()
2366
2367	################################################################################
2368	##### PlotSASDSizeDist
2369	################################################################################
2370
2371	def PlotSASDSizeDist(G2frame):
2372
2373	def OnPageChanged(event):
2374	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2375	if 'Powder' in PlotText:
2376	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2377	elif 'Size' in PlotText:
2378	PlotSASDSizeDist(G2frame)
2379
2380	def OnMotion(event):
2381	xpos = event.xdata
2382	if xpos: #avoid out of frame mouse position
2383	ypos = event.ydata
2384	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2385	try:
2386	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2387	except TypeError:
2388	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2389
2390	try:
2391	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2392	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2393	Page.figure.clf()
2394	Plot = Page.figure.gca() #get a fresh plot after clf()
2395	except ValueError:
2396	newPlot = True
2397	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2398	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2399	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2400	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2401	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2402	Page.Choice = None
2403	Page.SetFocus()
2404	PatternId = G2frame.PatternId
2405	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2406	Bins,Dbins,BinMag = data['Size']['Distribution']
2407	Plot.set_title('Size Distribution')
2408	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2409	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2410	if data['Size']['logBins']:
2411	Plot.set_xscale("log",nonposy='mask')
2412	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2413	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2414	if 'Size Calc' in data:
2415	Rbins,Dist = data['Size Calc']
2416	for i in range(len(Rbins)):
2417	if len(Rbins[i]):
2418	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2419	Page.canvas.draw()
2420
2421	################################################################################
2422	##### PlotPowderLines
2423	################################################################################
2424
2425	def PlotPowderLines(G2frame):
2426	''' plotting of powder lines (i.e. no powder pattern) as sticks
2427	'''
2428	global HKL
2429
2430	def OnMotion(event):
2431	xpos = event.xdata
2432	if xpos: #avoid out of frame mouse position
2433	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2434	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2435	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2436	found = []
2437	if len(HKL):
2438	view = Page.toolbar._views.forward()[0][:2]
2439	wid = view[1]-view[0]
2440	found = HKL[np.where(np.fabs(HKL.T[-1]-xpos) < 0.002*wid)]
2441	if len(found):
2442	h,k,l = found[0][:3]
2443	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2444	else:
2445	Page.canvas.SetToolTipString('')
2446
2447	try:
2448	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2449	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2450	Page.figure.clf()
2451	Plot = Page.figure.gca()
2452	except ValueError:
2453	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2454	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2455	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2456	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2457
2458	Page.Choice = None
2459	Page.SetFocus()
2460	Plot.set_title('Powder Pattern Lines')
2461	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2462	PickId = G2frame.PickId
2463	PatternId = G2frame.PatternId
2464	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2465	for peak in peaks:
2466	Plot.axvline(peak[0],color='b')
2467	HKL = np.array(G2frame.HKL)
2468	for hkl in G2frame.HKL:
2469	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2470	xmin = peaks[0][0]
2471	xmax = peaks[-1][0]
2472	delt = xmax-xmin
2473	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2474	Plot.set_xlim(xlim)
2475	Page.canvas.draw()
2476	Page.toolbar.push_current()
2477
2478	################################################################################
2479	##### PlotPeakWidths
2480	################################################################################
2481
2482	def PlotPeakWidths(G2frame):
2483	''' Plotting of instrument broadening terms as function of 2-theta
2484	Seen when "Instrument Parameters" chosen from powder pattern data tree
2485	'''
2486	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2487	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2488	# 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.)
2489	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2490	PatternId = G2frame.PatternId
2491	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2492	if limitID:
2493	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2494	else:
2495	return
2496	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2497	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2498	if 'C' in Parms['Type'][0]:
2499	lam = G2mth.getWave(Parms)
2500	else:
2501	difC = Parms['difC'][0]
2502	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2503	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2504	except TypeError:
2505	print "Your peak list needs reformatting...",
2506	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2507	G2frame.PatternTree.SelectItem(item)
2508	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2509	G2frame.PatternTree.SelectItem(item)
2510	print "done"
2511	return
2512	try:
2513	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2514	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2515	Page.figure.clf()
2516	Plot = Page.figure.gca()
2517	except ValueError:
2518	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2519	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2520	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2521	Page.Choice = None
2522	Page.SetFocus()
2523
2524	Page.canvas.SetToolTipString('')
2525	colors=['b','g','r','c','m','k']
2526	X = []
2527	Y = []
2528	Z = []
2529	W = []
2530	if 'C' in Parms['Type'][0]:
2531	Plot.set_title('Instrument and sample peak widths')
2532	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2533	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2534	try:
2535	Xmin,Xmax = limits[1]
2536	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2537	Q = 4.np.pinpsind(X/2.)/lam
2538	Z = np.ones_like(X)
2539	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2540	s = 1.17741np.sqrt(data[4])np.pi/18000.
2541	g = data[6]*np.pi/18000.
2542	G = G2pwd.getgamFW(g,s)
2543	Y = s/nptand(X/2.)
2544	Z = g/nptand(X/2.)
2545	W = G/nptand(X/2.)
2546	Plot.plot(Q,Y,color='r',label='Gaussian')
2547	Plot.plot(Q,Z,color='g',label='Lorentzian')
2548	Plot.plot(Q,W,color='b',label='G+L')
2549
2550	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2551	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2552	gf = fit[6]*np.pi/18000.
2553	Gf = G2pwd.getgamFW(gf,sf)
2554	Yf = sf/nptand(X/2.)
2555	Zf = gf/nptand(X/2.)
2556	Wf = Gf/nptand(X/2.)
2557	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2558	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2559	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2560
2561	X = []
2562	Y = []
2563	Z = []
2564	W = []
2565	V = []
2566	for peak in peaks:
2567	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2568	try:
2569	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2570	except ValueError:
2571	s = 0.01
2572	g = peak[6]*math.pi/18000.
2573	G = G2pwd.getgamFW(g,s)
2574	Y.append(s/tand(peak[0]/2.))
2575	Z.append(g/tand(peak[0]/2.))
2576	W.append(G/tand(peak[0]/2.))
2577	if len(peaks):
2578	Plot.plot(X,Y,'+',color='r',label='G peak')
2579	Plot.plot(X,Z,'+',color='g',label='L peak')
2580	Plot.plot(X,W,'+',color='b',label='G+L peak')
2581	Plot.legend(loc='best')
2582	Page.canvas.draw()
2583	except ValueError:
2584	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2585	'%.3f'%(2*theta)
2586	G2frame.G2plotNB.Delete('Peak Widths')
2587	else: #'T'OF
2588	Plot.set_title('Instrument and sample peak coefficients')
2589	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2590	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2591	Xmin,Xmax = limits[1]
2592	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2593	Z = np.ones_like(T)
2594	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2595	ds = T/difC
2596	Q = 2.*np.pi/ds
2597	A = data[4]
2598	B = data[6]
2599	S = 1.17741*np.sqrt(data[8])/T
2600	G = data[10]/T
2601	Plot.plot(Q,A,color='r',label='Alpha')
2602	Plot.plot(Q,B,color='g',label='Beta')
2603	Plot.plot(Q,S,color='b',label='Gaussian')
2604	Plot.plot(Q,G,color='m',label='Lorentzian')
2605
2606	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2607	ds = T/difC
2608	Q = 2.*np.pi/ds
2609	Af = fit[4]
2610	Bf = fit[6]
2611	Sf = 1.17741*np.sqrt(fit[8])/T
2612	Gf = fit[10]/T
2613	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2614	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2615	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2616	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2617
2618	T = []
2619	A = []
2620	B = []
2621	S = []
2622	G = []
2623	W = []
2624	Q = []
2625	V = []
2626	for peak in peaks:
2627	T.append(peak[0])
2628	A.append(peak[4])
2629	B.append(peak[6])
2630	Q.append(2.np.pidifC/peak[0])
2631	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2632	G.append(peak[10]/peak[0])
2633
2634
2635	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2636	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2637	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2638	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2639	Plot.legend(loc='best')
2640	Page.canvas.draw()
2641
2642
2643	################################################################################
2644	##### PlotSizeStrainPO
2645	################################################################################
2646
2647	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2648	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2649	'''
2650
2651	PatternId = G2frame.PatternId
2652	generalData = data['General']
2653	SGData = generalData['SGData']
2654	SGLaue = SGData['SGLaue']
2655	if Start: #initialize the spherical harmonics qlmn arrays
2656	ptx.pyqlmninit()
2657	Start = False
2658	# MuStrKeys = G2spc.MustrainNames(SGData)
2659	cell = generalData['Cell'][1:]
2660	A,B = G2lat.cell2AB(cell[:6])
2661	Vol = cell[6]
2662	useList = data['Histograms']
2663	phase = generalData['Name']
2664	plotType = generalData['Data plot type']
2665	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2666	for ptype in plotDict:
2667	G2frame.G2plotNB.Delete(ptype)
2668	if plotType in ['None'] or not useList:
2669	return
2670	if hist == '':
2671	hist = useList.keys()[0]
2672	numPlots = len(useList)
2673
2674	try:
2675	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2676	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2677	Page.figure.clf()
2678	Plot = Page.figure.gca()
2679	if not Page.IsShown():
2680	Page.Show()
2681	except ValueError:
2682	if plotType in ['Mustrain','Size']:
2683	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2684	else:
2685	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2686	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2687	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2688	Page.Choice = None
2689	G2frame.G2plotNB.status.SetStatusText('',1)
2690
2691	PHI = np.linspace(0.,360.,30,True)
2692	PSI = np.linspace(0.,180.,30,True)
2693	X = np.outer(npsind(PHI),npsind(PSI))
2694	Y = np.outer(npcosd(PHI),npsind(PSI))
2695	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2696	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2697	coeff = useList[hist][plotDict[plotType]]
2698	except KeyError:
2699	return
2700	if plotType in ['Mustrain','Size']:
2701	if coeff[0] == 'isotropic':
2702	X *= coeff[1][0]
2703	Y *= coeff[1][0]
2704	Z *= coeff[1][0]
2705	elif coeff[0] == 'uniaxial':
2706
2707	def uniaxCalc(xyz,iso,aniso,axes):
2708	Z = np.array(axes)
2709	cp = abs(np.dot(xyz,Z))
2710	sp = np.sqrt(1.-cp**2)
2711	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2712	return R*xyz
2713
2714	iso,aniso = coeff[1][:2]
2715	axes = np.inner(A,np.array(coeff[3]))
2716	axes /= nl.norm(axes)
2717	Shkl = np.array(coeff[1])
2718	XYZ = np.dstack((X,Y,Z))
2719	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2720	X,Y,Z = np.dsplit(XYZ,3)
2721	X = X[:,:,0]
2722	Y = Y[:,:,0]
2723	Z = Z[:,:,0]
2724
2725	elif coeff[0] == 'ellipsoidal':
2726
2727	def ellipseCalc(xyz,E,R):
2728	XYZ = xyz*E.T
2729	return np.inner(XYZ.T,R)
2730
2731	S6 = coeff[4]
2732	Sij = G2lat.U6toUij(S6)
2733	E,R = nl.eigh(Sij)
2734	XYZ = np.dstack((X,Y,Z))
2735	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2736	X,Y,Z = np.dsplit(XYZ,3)
2737	X = X[:,:,0]
2738	Y = Y[:,:,0]
2739	Z = Z[:,:,0]
2740
2741	elif coeff[0] == 'generalized':
2742
2743	def genMustrain(xyz,SGData,A,Shkl):
2744	uvw = np.inner(A.T,xyz)
2745	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2746	Sum = np.sum(np.multiply(Shkl,Strm))
2747	Sum = np.where(Sum > 0.01,Sum,0.01)
2748	Sum = np.sqrt(Sum)
2749	return Sum*xyz
2750
2751	Shkl = np.array(coeff[4])
2752	if np.any(Shkl):
2753	XYZ = np.dstack((X,Y,Z))
2754	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2755	X,Y,Z = np.dsplit(XYZ,3)
2756	X = X[:,:,0]
2757	Y = Y[:,:,0]
2758	Z = Z[:,:,0]
2759
2760	if np.any(X) and np.any(Y) and np.any(Z):
2761	errFlags = np.seterr(all='ignore')
2762	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2763	np.seterr(all='ignore')
2764	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2765	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2766	Plot.set_xlim3d(XYZlim)
2767	Plot.set_ylim3d(XYZlim)
2768	Plot.set_zlim3d(XYZlim)
2769	Plot.set_aspect('equal')
2770	if plotType == 'Size':
2771	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2772	Plot.set_xlabel(r'X, $\mu$m')
2773	Plot.set_ylabel(r'Y, $\mu$m')
2774	Plot.set_zlabel(r'Z, $\mu$m')
2775	else:
2776	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2777	Plot.set_xlabel(r'X, $\mu$strain')
2778	Plot.set_ylabel(r'Y, $\mu$strain')
2779	Plot.set_zlabel(r'Z, $\mu$strain')
2780	else:
2781	h,k,l = generalData['POhkl']
2782	if coeff[0] == 'MD':
2783	print 'March-Dollase preferred orientation plot'
2784
2785	else:
2786	PH = np.array(generalData['POhkl'])
2787	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2788	SHCoef = {}
2789	for item in coeff[5]:
2790	L,N = eval(item.strip('C'))
2791	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2792	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2793	X = np.linspace(0,90.0,26)
2794	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2795	Plot.plot(X,Y,color='k',label=str(PH))
2796	Plot.legend(loc='best')
2797	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2798	Plot.set_xlabel(r'$\psi$',fontsize=16)
2799	Plot.set_ylabel('MRD',fontsize=14)
2800	Page.canvas.draw()
2801
2802	################################################################################
2803	##### PlotTexture
2804	################################################################################
2805
2806	def PlotTexture(G2frame,data,Start=False):
2807	'''Pole figure, inverse pole figure plotting.
2808	dict generalData contains all phase info needed which is in data
2809	'''
2810
2811	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2812	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2813	PatternId = G2frame.PatternId
2814	generalData = data['General']
2815	SGData = generalData['SGData']
2816	pName = generalData['Name']
2817	textureData = generalData['SH Texture']
2818	G2frame.G2plotNB.Delete('Texture')
2819	if not textureData['Order']:
2820	return #no plot!!
2821	SHData = generalData['SH Texture']
2822	SHCoef = SHData['SH Coeff'][1]
2823	cell = generalData['Cell'][1:7]
2824	Amat,Bmat = G2lat.cell2AB(cell)
2825	sq2 = 1.0/math.sqrt(2.0)
2826
2827	def rp2xyz(r,p):
2828	z = npcosd(r)
2829	xy = np.sqrt(1.-z**2)
2830	return xynpsind(p),xynpcosd(p),z
2831
2832	def OnMotion(event):
2833	SHData = data['General']['SH Texture']
2834	if event.xdata and event.ydata: #avoid out of frame errors
2835	xpos = event.xdata
2836	ypos = event.ydata
2837	if 'Inverse' in SHData['PlotType']:
2838	r = xpos2+ypos2
2839	if r <= 1.0:
2840	if 'equal' in G2frame.Projection:
2841	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2842	else:
2843	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2844	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2845	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2846	y,x,z = list(xyz/np.max(np.abs(xyz)))
2847
2848	G2frame.G2plotNB.status.SetFields(['',
2849	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2850
2851	elif 'Axial' in SHData['PlotType']:
2852	pass
2853
2854	else: #ordinary pole figure
2855	z = xpos2+ypos2
2856	if z <= 1.0:
2857	z = np.sqrt(z)
2858	if 'equal' in G2frame.Projection:
2859	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2860	else:
2861	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2862	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2863	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2864
2865	try:
2866	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2867	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2868	Page.figure.clf()
2869	Plot = Page.figure.gca()
2870	if not Page.IsShown():
2871	Page.Show()
2872	except ValueError:
2873	if '3D' in SHData['PlotType']:
2874	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2875	else:
2876	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2877	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2878	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2879	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2880
2881	Page.Choice = None
2882	Page.SetFocus()
2883	G2frame.G2plotNB.status.SetFields(['',''])
2884	PH = np.array(SHData['PFhkl'])
2885	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2886	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2887	if not np.any(ODFln):
2888	return
2889	PX = np.array(SHData['PFxyz'])
2890	gam = atan2d(PX[0],PX[1])
2891	xy = math.sqrt(PX[0]2+PX[1]2)
2892	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2893	psi = asind(xy/xyz)
2894	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2895	if 'Axial' in SHData['PlotType']:
2896	X = np.linspace(0,90.0,26)
2897	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2898	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2899	Plot.legend(loc='best')
2900	h,k,l = SHData['PFhkl']
2901	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2902	Plot.set_xlabel(r'$\psi$',fontsize=16)
2903	Plot.set_ylabel('MRD',fontsize=14)
2904
2905	else:
2906	npts = 201
2907	if 'Inverse' in SHData['PlotType']:
2908	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2909	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2910	if 'equal' in G2frame.Projection:
2911	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2912	else:
2913	R = np.where(R <= 1.,2.*npatand(R),0.0)
2914	Z = np.zeros_like(R)
2915	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2916	Z = np.reshape(Z,(npts,npts))
2917	try:
2918	CS = Plot.contour(Y,X,Z,aspect='equal')
2919	Plot.clabel(CS,fontsize=9,inline=1)
2920	except ValueError:
2921	pass
2922	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2923	Page.figure.colorbar(Img)
2924	x,y,z = SHData['PFxyz']
2925	Plot.axis('off')
2926	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2927	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2928
2929	elif '3D' in SHData['PlotType']:
2930	PSI,GAM = np.mgrid[0:31,0:31]
2931	PSI = PSI.flatten()*6.
2932	GAM = GAM.flatten()*12.
2933	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2934	GAM = np.linspace(0.,360.,31,True)
2935	PSI = np.linspace(0.,180.,31,True)
2936	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2937	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2938	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2939	h,k,l = SHData['PFhkl']
2940
2941	if np.any(X) and np.any(Y) and np.any(Z):
2942	errFlags = np.seterr(all='ignore')
2943	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2944	np.seterr(all='ignore')
2945	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2946	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2947	Plot.set_xlim3d(XYZlim)
2948	Plot.set_ylim3d(XYZlim)
2949	Plot.set_zlim3d(XYZlim)
2950	Plot.set_aspect('equal')
2951	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
2952	Plot.set_xlabel(r'X, MRD')
2953	Plot.set_ylabel(r'Y, MRD')
2954	Plot.set_zlabel(r'Z, MRD')
2955	else:
2956	PFproj = textureData.get('PFproj','XY')
2957	PRrev = textureData.get('PFrev',False)
2958	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2959	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2960	if 'equal' in G2frame.Projection:
2961	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2962	else:
2963	R = np.where(R <= 1.,2.*npatand(R),0.0)
2964	Z = np.zeros_like(R)
2965	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2966	Z = np.reshape(Z,(npts,npts))
2967	try:
2968	CS = Plot.contour(Y,X,Z,aspect='equal')
2969	Plot.clabel(CS,fontsize=9,inline=1)
2970	except ValueError:
2971	pass
2972	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2973	Page.figure.colorbar(Img)
2974	h,k,l = SHData['PFhkl']
2975	Plot.axis('off')
2976	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
2977	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2978	Page.canvas.draw()
2979
2980	################################################################################
2981	##### Plot Modulation
2982	################################################################################
2983
2984	def ModulationPlot(G2frame,data,atom,ax,off=0):
2985	global Off,Atom,Ax
2986	Off = off
2987	Atom = atom
2988	Ax = ax
2989	def OnMotion(event):
2990	xpos = event.xdata
2991	if xpos: #avoid out of frame mouse position
2992	ypos = event.ydata
2993	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2994	try:
2995	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f'%(xpos,GkDelta+Ax,ypos),1)
2996	except TypeError:
2997	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2998
2999	def OnPlotKeyPress(event):
3000	global Off,Atom,Ax
3001	newPlot = False
3002	if event.key == '0':
3003	Off = 0
3004	elif event.key in ['+','=']:
3005	Off += 1
3006	elif event.key == '-':
3007	Off -= 1
3008	elif event.key in ['l','r',] and mapData['Flip']:
3009	roll = 1
3010	if event.key == 'l':
3011	roll = -1
3012	rho = Map['rho']
3013	Map['rho'] = np.roll(rho,roll,axis=3)
3014	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3015
3016	try:
3017	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3018	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3019	Page.figure.clf()
3020	Plot = Page.figure.gca()
3021	if not Page.IsShown():
3022	Page.Show()
3023	except ValueError:
3024	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3025	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3026	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3027	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3028	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3029
3030	Page.SetFocus()
3031	General = data['General']
3032	cx,ct,cs,cia = General['AtomPtrs']
3033	mapData = General['Map']
3034	if mapData['Flip']:
3035	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3036	else:
3037	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3038	Page.keyPress = OnPlotKeyPress
3039	Map = General['4DmapData']
3040	MapType = Map['MapType']
3041	rhoSize = np.array(Map['rho'].shape)
3042	atxyz = np.array(atom[cx:cx+3])
3043	waveType = atom[-1]['SS1']['waveType']
3044	Spos = atom[-1]['SS1']['Spos']
3045	tau = np.linspace(0.,2.,101)
3046	wave = np.zeros((3,101))
3047	if len(Spos):
3048	scof = []
3049	ccof = []
3050	for i,spos in enumerate(Spos):
3051	if waveType in ['Sawtooth','ZigZag'] and not i:
3052	Toff = spos[0][0]
3053	slopes = np.array(spos[0][1:])
3054	if waveType == 'Sawtooth':
3055	wave = G2mth.posSawtooth(tau,Toff,slopes)
3056	elif waveType == 'ZigZag':
3057	wave = G2mth.posZigZag(tau,Toff,slopes)
3058	else:
3059	scof.append(spos[0][:3])
3060	ccof.append(spos[0][3:])
3061	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
3062	if mapData['Flip']:
3063	Title = 'Charge flip'
3064	else:
3065	Title = MapType
3066	Title += ' map for atom '+atom[0]+ \
3067	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3068	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
3069	ix += (rhoSize[:3]/2)
3070	ix = ix%rhoSize[:3]
3071	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3072	ix = rhoSize[:3]/2
3073	ib = 4
3074	if Ax == 'x':
3075	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3076	Plot.plot(tau,wave[0])
3077	elif Ax == 'y':
3078	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3079	Plot.plot(tau,wave[1])
3080	elif Ax == 'z':
3081	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3082	Plot.plot(tau,wave[2])
3083	Plot.set_title(Title)
3084	Plot.set_xlabel('t')
3085	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3086	Slab = np.hstack((slab,slab,slab))
3087	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
3088	Page.canvas.draw()
3089
3090	################################################################################
3091	##### PlotCovariance
3092	################################################################################
3093
3094	def PlotCovariance(G2frame,Data):
3095	'needs a doc string'
3096	if not Data:
3097	print 'No covariance matrix available'
3098	return
3099	varyList = Data['varyList']
3100	values = Data['variables']
3101	Xmax = len(varyList)
3102	covMatrix = Data['covMatrix']
3103	sig = np.sqrt(np.diag(covMatrix))
3104	xvar = np.outer(sig,np.ones_like(sig))
3105	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3106	title = ' for\n'+Data['title']
3107	newAtomDict = Data.get('newAtomDict',{})
3108	G2frame.G2plotNB.Delete('Covariance')
3109
3110
3111	def OnPlotKeyPress(event):
3112	newPlot = False
3113	if event.key == 's':
3114	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3115	choice.sort()
3116	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3117	if dlg.ShowModal() == wx.ID_OK:
3118	sel = dlg.GetSelection()
3119	G2frame.VcovColor = choice[sel]
3120	else:
3121	G2frame.VcovColor = 'RdYlGn'
3122	dlg.Destroy()
3123	PlotCovariance(G2frame,Data)
3124
3125	def OnMotion(event):
3126	if event.button:
3127	ytics = imgAx.get_yticks()
3128	ytics = np.where(ytics<len(varyList),ytics,-1)
3129	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3130	imgAx.set_yticklabels(ylabs)
3131	if event.xdata and event.ydata: #avoid out of frame errors
3132	xpos = int(event.xdata+.5)
3133	ypos = int(event.ydata+.5)
3134	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3135	if xpos == ypos:
3136	value = values[xpos]
3137	name = varyList[xpos]
3138	if varyList[xpos] in newAtomDict:
3139	name,value = newAtomDict[name]
3140	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3141	else:
3142	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3143	Page.canvas.SetToolTipString(msg)
3144	G2frame.G2plotNB.status.SetFields(['',msg])
3145
3146	try:
3147	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3148	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3149	Page.figure.clf()
3150	Plot = Page.figure.gca()
3151	if not Page.IsShown():
3152	Page.Show()
3153	except ValueError:
3154	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3155	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3156	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3157	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3158	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3159	Page.Choice = ['s: to change colors']
3160	Page.keyPress = OnPlotKeyPress
3161	Page.SetFocus()
3162	G2frame.G2plotNB.status.SetFields(['',''])
3163	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3164	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3165	vmin=-1.,vmax=1.)
3166	imgAx = Img.get_axes()
3167	ytics = imgAx.get_yticks()
3168	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3169	imgAx.set_yticklabels(ylabs)
3170	colorBar = Page.figure.colorbar(Img)
3171	Plot.set_title('V-Cov matrix'+title)
3172	Plot.set_xlabel('Variable number')
3173	Plot.set_ylabel('Variable name')
3174	Page.canvas.draw()
3175
3176	################################################################################
3177	##### PlotTorsion
3178	################################################################################
3179
3180	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3181	'needs a doc string'
3182
3183	global names
3184	names = Names
3185	sum = np.sum(Torsion)
3186	torsion = np.log(2*Torsion+1.)/sum
3187	tMin = np.min(torsion)
3188	tMax = np.max(torsion)
3189	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3190	X = np.linspace(0.,360.,num=45)
3191
3192	def OnPick(event):
3193	ind = event.ind[0]
3194	msg = 'atoms:'+names[ind]
3195	Page.canvas.SetToolTipString(msg)
3196	try:
3197	page = G2frame.dataDisplay.GetSelection()
3198	except:
3199	return
3200	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3201	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3202	torGrid.ClearSelection()
3203	for row in range(torGrid.GetNumberRows()):
3204	if names[ind] in torGrid.GetCellValue(row,0):
3205	torGrid.SelectRow(row)
3206	torGrid.ForceRefresh()
3207
3208	def OnMotion(event):
3209	if event.xdata and event.ydata: #avoid out of frame errors
3210	xpos = event.xdata
3211	ypos = event.ydata
3212	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3213	Page.canvas.SetToolTipString(msg)
3214
3215	try:
3216	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3217	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3218	Page.figure.clf()
3219	Plot = Page.figure.gca()
3220	if not Page.IsShown():
3221	Page.Show()
3222	except ValueError:
3223	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3224	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3225	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3226	Page.canvas.mpl_connect('pick_event', OnPick)
3227	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3228
3229	Page.SetFocus()
3230	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3231	Plot.plot(X,torsion,'b+')
3232	if len(Coeff):
3233	X2 = np.linspace(0.,360.,45)
3234	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3235	Plot.plot(X2,Y2,'r')
3236	if len(Angles):
3237	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3238	Plot.plot(Angles,Eval,'ro',picker=5)
3239	Plot.set_xlim((0.,360.))
3240	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3241	Plot.set_xlabel('angle',fontsize=16)
3242	Plot.set_ylabel('Energy',fontsize=16)
3243	Page.canvas.draw()
3244
3245	################################################################################
3246	##### PlotRama
3247	################################################################################
3248
3249	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3250	'needs a doc string'
3251
3252	global names
3253	names = Names
3254	rama = np.log(2*Rama+1.)
3255	ramaMax = np.max(rama)
3256	rama = np.reshape(rama,(45,45))
3257	global Phi,Psi
3258	Phi = []
3259	Psi = []
3260
3261	def OnPlotKeyPress(event):
3262	newPlot = False
3263	if event.key == 's':
3264	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3265	choice.sort()
3266	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3267	if dlg.ShowModal() == wx.ID_OK:
3268	sel = dlg.GetSelection()
3269	G2frame.RamaColor = choice[sel]
3270	else:
3271	G2frame.RamaColor = 'RdYlGn'
3272	dlg.Destroy()
3273	PlotRama(G2frame,phaseName,Rama)
3274
3275	def OnPick(event):
3276	ind = event.ind[0]
3277	msg = 'atoms:'+names[ind]
3278	Page.canvas.SetToolTipString(msg)
3279	try:
3280	page = G2frame.dataDisplay.GetSelection()
3281	except:
3282	return
3283	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3284	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3285	ramaGrid.ClearSelection()
3286	for row in range(ramaGrid.GetNumberRows()):
3287	if names[ind] in ramaGrid.GetCellValue(row,0):
3288	ramaGrid.SelectRow(row)
3289	ramaGrid.ForceRefresh()
3290
3291	def OnMotion(event):
3292	if event.xdata and event.ydata: #avoid out of frame errors
3293	xpos = event.xdata
3294	ypos = event.ydata
3295	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3296	Page.canvas.SetToolTipString(msg)
3297
3298	try:
3299	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3300	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3301	Page.figure.clf()
3302	Plot = Page.figure.gca()
3303	if not Page.IsShown():
3304	Page.Show()
3305	except ValueError:
3306	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3307	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3308	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3309	Page.canvas.mpl_connect('pick_event', OnPick)
3310	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3311	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3312
3313	Page.Choice = ['s: to change colors']
3314	Page.keyPress = OnPlotKeyPress
3315	Page.SetFocus()
3316	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3317	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3318	if RamaName == 'All' or '-1' in RamaName:
3319	if len(Coeff):
3320	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3321	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3322	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3323	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3324	extent=[-180,180,-180,180],origin='lower')
3325	if len(PhiPsi):
3326	Phi,Psi = PhiPsi.T
3327	Phi = np.where(Phi>180.,Phi-360.,Phi)
3328	Psi = np.where(Psi>180.,Psi-360.,Psi)
3329	Plot.plot(Phi,Psi,'ro',picker=5)
3330	Plot.set_xlim((-180.,180.))
3331	Plot.set_ylim((-180.,180.))
3332	else:
3333	if len(Coeff):
3334	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3335	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3336	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3337	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3338	extent=[0,360,0,360],origin='lower')
3339	if len(PhiPsi):
3340	Phi,Psi = PhiPsi.T
3341	Plot.plot(Phi,Psi,'ro',picker=5)
3342	Plot.set_xlim((0.,360.))
3343	Plot.set_ylim((0.,360.))
3344	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3345	Plot.set_xlabel(r'$\phi$',fontsize=16)
3346	Plot.set_ylabel(r'$\psi$',fontsize=16)
3347	colorBar = Page.figure.colorbar(Img)
3348	Page.canvas.draw()
3349
3350
3351	################################################################################
3352	##### PlotSeq
3353	################################################################################
3354	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3355	'''Plot a result from a sequential refinement
3356
3357	:param wx.Frame G2frame: The main GSAS-II tree "window"
3358	:param list ColumnList: list of int values corresponding to columns
3359	selected as y values
3360	:param function TableGet: a function that takes a column number
3361	as argument and returns the column label, the values and there ESDs (or None)
3362	:param function SelectX: a function that returns a selected column
3363	number (or None) as the X-axis selection
3364	'''
3365	global Title,xLabel,yLabel
3366	xLabel = yLabel = Title = ''
3367	def OnMotion(event):
3368	if event.xdata and event.ydata: #avoid out of frame errors
3369	xpos = event.xdata
3370	ypos = event.ydata
3371	msg = '%5.3f %.6g'%(xpos,ypos)
3372	Page.canvas.SetToolTipString(msg)
3373
3374	def OnKeyPress(event):
3375	global Title,xLabel,yLabel
3376	if event.key == 's':
3377	G2frame.seqXaxis = G2frame.seqXselect()
3378	Draw()
3379	elif event.key == 't':
3380	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3381	[Title,xLabel,yLabel])
3382	if dlg.Show():
3383	Title,xLabel,yLabel = dlg.GetValues()
3384	dlg.Destroy()
3385	Draw()
3386	elif event.key == 'l':
3387	G2frame.seqLines = not G2frame.seqLines
3388	wx.CallAfter(Draw)
3389
3390	def Draw():
3391	global Title,xLabel,yLabel
3392	Page.SetFocus()
3393	G2frame.G2plotNB.status.SetStatusText( \
3394	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3395	Plot.clear()
3396	if G2frame.seqXaxis is not None:
3397	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3398	else:
3399	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3400	xName = 'Data sequence number'
3401	for col in Page.seqYaxisList:
3402	name,Y,sig = Page.seqTableGet(col)
3403	# deal with missing (None) values
3404	Xnew = []
3405	Ynew = []
3406	Ysnew = []
3407	for i in range(len(X)):
3408	if X[i] is None or Y[i] is None: continue
3409	Xnew.append(X[i])
3410	Ynew.append(Y[i])
3411	if sig: Ysnew.append(sig[i])
3412	if Ysnew:
3413	if G2frame.seqReverse and not G2frame.seqXaxis:
3414	Ynew = Ynew[::-1]
3415	Ysnew = Ysnew[::-1]
3416	if G2frame.seqLines:
3417	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3418	else:
3419	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3420	else:
3421	if G2frame.seqReverse and not G2frame.seqXaxis:
3422	Ynew = Ynew[::-1]
3423	Plot.plot(Xnew,Ynew)
3424	Plot.plot(Xnew,Ynew,'o',label=name)
3425	if Page.fitvals: # TODO: deal with fitting of None values
3426	if G2frame.seqReverse and not G2frame.seqXaxis:
3427	Page.fitvals = Page.fitvals[::-1]
3428	Plot.plot(X,Page.fitvals,label='Fit')
3429
3430	Plot.legend(loc='best')
3431	if Title:
3432	Plot.set_title(Title)
3433	else:
3434	Plot.set_title('')
3435	if xLabel:
3436	Plot.set_xlabel(xLabel)
3437	else:
3438	Plot.set_xlabel(xName)
3439	if yLabel:
3440	Plot.set_ylabel(yLabel)
3441	else:
3442	Plot.set_ylabel('Parameter values')
3443	Page.canvas.draw()
3444
3445	G2frame.seqXselect = SelectX
3446	try:
3447	G2frame.seqXaxis
3448	except:
3449	G2frame.seqXaxis = None
3450
3451	if fitnum is None:
3452	label = 'Sequential refinement'
3453	else:
3454	label = 'Parametric fit #'+str(fitnum+1)
3455	try:
3456	plotNum = G2frame.G2plotNB.plotList.index(label)
3457	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3458	Page.figure.clf()
3459	Plot = Page.figure.gca()
3460	if not Page.IsShown():
3461	Page.Show()
3462	except ValueError:
3463	Plot = G2frame.G2plotNB.addMpl(label).gca()
3464	plotNum = G2frame.G2plotNB.plotList.index(label)
3465	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3466	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3467	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3468	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3469	Page.keyPress = OnKeyPress
3470	Page.seqYaxisList = ColumnList
3471	Page.seqTableGet = TableGet
3472	Page.fitvals = fitvals
3473
3474	Draw()
3475	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3476
3477	################################################################################
3478	##### PlotExposedImage & PlotImage
3479	################################################################################
3480
3481	def PlotExposedImage(G2frame,newPlot=False,event=None):
3482	'''General access module for 2D image plotting
3483	'''
3484	plotNo = G2frame.G2plotNB.nb.GetSelection()
3485	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3486	PlotImage(G2frame,newPlot,event,newImage=True)
3487	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3488	PlotIntegration(G2frame,newPlot,event)
3489
3490	def OnStartMask(G2frame):
3491	'''Initiate the start of a Frame or Polygon map
3492
3493	:param wx.Frame G2frame: The main GSAS-II tree "window"
3494	:param str eventkey: a single letter ('f' or 'p') that
3495	determines what type of mask is created.
3496	'''
3497	Masks = G2frame.PatternTree.GetItemPyData(
3498	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3499	if G2frame.MaskKey == 'f':
3500	Masks['Frames'] = []
3501	elif G2frame.MaskKey == 'p':
3502	Masks['Polygons'].append([])
3503	elif G2frame.MaskKey == 's':
3504	Masks['Points'].append([])
3505	elif G2frame.MaskKey == 'a':
3506	Masks['Arcs'].append([])
3507	elif G2frame.MaskKey == 'r':
3508	Masks['Rings'].append([])
3509	G2imG.UpdateMasks(G2frame,Masks)
3510	PlotImage(G2frame,newImage=True)
3511
3512	def OnStartNewDzero(G2frame):
3513	'''Initiate the start of adding a new d-zero to a strain data set
3514
3515	:param wx.Frame G2frame: The main GSAS-II tree "window"
3516	:param str eventkey: a single letter ('a') that
3517	triggers the addition of a d-zero.
3518	'''
3519	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3520	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3521	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3522	return data
3523
3524	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3525	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3526	masks, etc.
3527	'''
3528	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3529	import numpy.ma as ma
3530	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3531	global Data,Masks,StrSta
3532	colors=['b','g','r','c','m','k']
3533	Data = G2frame.PatternTree.GetItemPyData(
3534	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3535	# patch
3536	if 'invert_x' not in Data:
3537	Data['invert_x'] = False
3538	Data['invert_y'] = True
3539	# end patch
3540	Masks = G2frame.PatternTree.GetItemPyData(
3541	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3542	try: #may be absent
3543	StrSta = G2frame.PatternTree.GetItemPyData(
3544	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3545	except TypeError: #is missing
3546	StrSta = {}
3547
3548	def OnImMotion(event):
3549	Page.canvas.SetToolTipString('')
3550	sizexy = Data['size']
3551	FlatBkg = Data.get('Flat Bkg',0.)
3552	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3553	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3554	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3555	item = G2frame.itemPicked
3556	pixelSize = Data['pixelSize']
3557	scalex = 1000./pixelSize[0]
3558	scaley = 1000./pixelSize[1]
3559	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3560	if 'Text' in str(item):
3561	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3562	else:
3563	xcent,ycent = Data['center']
3564	xpos = event.xdata-xcent
3565	ypos = event.ydata-ycent
3566	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3567	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3568	Page.canvas.SetToolTipString('%6d deg'%(azm))
3569	elif 'line1' in str(item) or 'line2' in str(item):
3570	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3571	else:
3572	xpos = event.xdata
3573	ypos = event.ydata
3574	xpix = xpos*scalex
3575	ypix = ypos*scaley
3576	Int = 0
3577	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3578	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3579	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3580	Q = 2.*math.pi/dsp
3581	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3582	if G2frame.MaskKey in ['p','f']:
3583	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3584	elif G2frame.StrainKey:
3585	fields[0] = 'd-zero pick active'
3586	G2frame.G2plotNB.status.SetFields(fields)
3587
3588	def OnImPlotKeyPress(event):
3589	try:
3590	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3591	except TypeError:
3592	return
3593	if PickName == 'Masks':
3594	if event.key in ['l','p','f','s','a','r']:
3595	G2frame.MaskKey = event.key
3596	OnStartMask(G2frame)
3597	PlotImage(G2frame,newPlot=False)
3598
3599	elif PickName == 'Stress/Strain':
3600	if event.key in ['a',]:
3601	G2frame.StrainKey = event.key
3602	StrSta = OnStartNewDzero(G2frame)
3603	PlotImage(G2frame,newPlot=False)
3604
3605	elif PickName == 'Image Controls':
3606	if event.key in ['c',]:
3607	Xpos = event.xdata
3608	if not Xpos: #got point out of frame
3609	return
3610	Ypos = event.ydata
3611	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3612	'Center change',style=wx.OK\|wx.CANCEL)
3613	try:
3614	if dlg.ShowModal() == wx.ID_OK:
3615	print 'move center to: ',Xpos,Ypos
3616	Data['center'] = [Xpos,Ypos]
3617	G2imG.UpdateImageControls(G2frame,Data,Masks)
3618	PlotImage(G2frame,newPlot=False)
3619	finally:
3620	dlg.Destroy()
3621	return
3622	elif event.key == 'l':
3623	G2frame.logPlot = not G2frame.logPlot
3624	elif event.key in ['x',]:
3625	Data['invert_x'] = not Data['invert_x']
3626	elif event.key in ['y',]:
3627	Data['invert_y'] = not Data['invert_y']
3628	PlotImage(G2frame,newPlot=True)
3629
3630	def OnKeyBox(event):
3631	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3632	event.key = cb.GetValue()[0]
3633	cb.SetValue(' key press')
3634	if event.key in ['l','s','a','r','p','x','y']:
3635	wx.CallAfter(OnImPlotKeyPress,event)
3636	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3637
3638	def OnImPick(event):
3639	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3640	return
3641	if G2frame.itemPicked is not None: return
3642	G2frame.itemPicked = event.artist
3643	G2frame.mousePicked = event.mouseevent
3644
3645	def OnImRelease(event):
3646	try:
3647	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3648	except TypeError:
3649	return
3650	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3651	return
3652	pixelSize = Data['pixelSize']
3653	FlatBkg = Data.get('Flat Bkg',0.)
3654	scalex = 1000./pixelSize[0]
3655	scaley = 1000./pixelSize[1]
3656	# pixLimit = Data['pixLimit'] #can be too tight
3657	pixLimit = 20 #this makes the search box 40x40 pixels
3658	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3659	Xpos = event.xdata
3660	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3661	return
3662	Ypos = event.ydata
3663	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3664	if event.button == 1:
3665	Xpix = Xpos*scalex
3666	Ypix = Ypos*scaley
3667	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3668	if I and J:
3669	xpos += .5 #shift to pixel center
3670	ypos += .5
3671	xpos /= scalex #convert to mm
3672	ypos /= scaley
3673	Data['ring'].append([xpos,ypos])
3674	elif event.button == 3:
3675	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3676	if G2img.ImageCalibrate(G2frame,Data):
3677	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3678	print 'Calibration successful'
3679	else:
3680	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3681	print 'Calibration failed'
3682	G2frame.ifGetRing = False
3683	G2imG.UpdateImageControls(G2frame,Data,Masks)
3684	return
3685	PlotImage(G2frame,newImage=False)
3686	return
3687	elif G2frame.MaskKey and PickName == 'Masks':
3688	Xpos,Ypos = [event.xdata,event.ydata]
3689	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3690	return
3691	if G2frame.MaskKey == 's' and event.button == 1:
3692	Masks['Points'][-1] = [Xpos,Ypos,1.]
3693	G2frame.MaskKey = ''
3694	elif G2frame.MaskKey == 'r' and event.button == 1:
3695	tth = G2img.GetTth(Xpos,Ypos,Data)
3696	Masks['Rings'][-1] = [tth,0.1]
3697	G2frame.MaskKey = ''
3698	elif G2frame.MaskKey == 'a' and event.button == 1:
3699	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3700	azm = int(azm)
3701	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3702	G2frame.MaskKey = ''
3703	elif G2frame.MaskKey =='p':
3704	polygon = Masks['Polygons'][-1]
3705	if len(polygon) > 2 and event.button == 3:
3706	x0,y0 = polygon[0]
3707	polygon.append([x0,y0])
3708	G2frame.MaskKey = ''
3709	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3710	else:
3711	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3712	polygon.append([Xpos,Ypos])
3713	elif G2frame.MaskKey =='f':
3714	frame = Masks['Frames']
3715	if len(frame) > 2 and event.button == 3:
3716	x0,y0 = frame[0]
3717	frame.append([x0,y0])
3718	G2frame.MaskKey = ''
3719	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3720	else:
3721	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3722	frame.append([Xpos,Ypos])
3723	G2imG.UpdateMasks(G2frame,Masks)
3724	PlotImage(G2frame,newImage=False)
3725	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3726	Xpos,Ypos = [event.xdata,event.ydata]
3727	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3728	return
3729	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3730	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3731	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3732	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3733	if not len(R):
3734	del StrSta['d-zero'][-1]
3735	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3736	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3737	G2frame.StrainKey = ''
3738	G2imG.UpdateStressStrain(G2frame,StrSta)
3739	PlotStrain(G2frame,StrSta)
3740	PlotImage(G2frame,newPlot=False)
3741	else:
3742	Xpos,Ypos = [event.xdata,event.ydata]
3743	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3744	return
3745	if G2frame.ifGetRing: #delete a calibration ring pick
3746	xypos = [Xpos,Ypos]
3747	rings = Data['ring']
3748	for ring in rings:
3749	if np.allclose(ring,xypos,.01,0):
3750	rings.remove(ring)
3751	else:
3752	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3753	itemPicked = str(G2frame.itemPicked)
3754	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3755	if 'line1' in itemPicked:
3756	Data['IOtth'][0] = max(tth,0.001)
3757	elif 'line2' in itemPicked:
3758	Data['IOtth'][1] = tth
3759	elif 'line3' in itemPicked:
3760	Data['LRazimuth'][0] = int(azm)
3761	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3762	Data['LRazimuth'][1] = int(azm)
3763
3764	Data['LRazimuth'][0] %= 360
3765	Data['LRazimuth'][1] %= 360
3766	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3767	Data['LRazimuth'][1] += 360
3768	if Data['fullIntegrate']:
3769	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3770
3771	if Data['IOtth'][0] > Data['IOtth'][1]:
3772	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3773
3774	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3775	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3776	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3777	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3778	elif 'Circle' in itemPicked and PickName == 'Masks':
3779	spots = Masks['Points']
3780	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3781	newPos = np.array([float(newPos[0]),float(newPos[1])])
3782	for spot in spots:
3783	if spot and np.allclose(np.array([spot[:2]]),newPos):
3784	spot[:2] = Xpos,Ypos
3785	G2imG.UpdateMasks(G2frame,Masks)
3786	elif 'Line2D' in itemPicked and PickName == 'Masks':
3787	Obj = G2frame.itemPicked.findobj()
3788	rings = Masks['Rings']
3789	arcs = Masks['Arcs']
3790	polygons = Masks['Polygons']
3791	frame = Masks['Frames']
3792	for ring in G2frame.ringList:
3793	if Obj == ring[0]:
3794	rN = ring[1]
3795	if ring[2] == 'o':
3796	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3797	else:
3798	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3799	for arc in G2frame.arcList:
3800	if Obj == arc[0]:
3801	aN = arc[1]
3802	if arc[2] == 'o':
3803	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3804	elif arc[2] == 'i':
3805	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3806	elif arc[2] == 'l':
3807	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3808	else:
3809	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3810	for poly in G2frame.polyList: #merging points problem here?
3811	if Obj == poly[0]:
3812	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3813	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3814	pN = poly[1]
3815	for i,xy in enumerate(polygons[pN]):
3816	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3817	if event.button == 1:
3818	polygons[pN][i] = Xpos,Ypos
3819	elif event.button == 3:
3820	polygons[pN].insert(i,[Xpos,Ypos])
3821	break
3822	if frame:
3823	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3824	for i,xy in enumerate(frame):
3825	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3826	if event.button == 1:
3827	frame[i] = Xpos,Ypos
3828	elif event.button == 3:
3829	frame.insert(i,[Xpos,Ypos])
3830	break
3831	G2imG.UpdateMasks(G2frame,Masks)
3832	# else: #keep for future debugging
3833	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3834	PlotImage(G2frame,newImage=True)
3835	G2frame.itemPicked = None
3836
3837	try:
3838	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3839	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3840	if not newPlot:
3841	Plot = Page.figure.gca() #get previous powder plot & get limits
3842	xylim = Plot.get_xlim(),Plot.get_ylim()
3843	if newImage:
3844	Page.figure.clf()
3845	Plot = Page.figure.gca() #get a fresh plot after clf()
3846	except ValueError:
3847	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3848	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3849	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3850	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3851	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3852	Page.canvas.mpl_connect('pick_event', OnImPick)
3853	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3854	xylim = []
3855	Page.Choice = None
3856	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3857	Page.SetFocus()
3858	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3859	G2frame.G2plotNB.status.DestroyChildren()
3860	if G2frame.logPlot:
3861	Title = 'log('+Title+')'
3862	Plot.set_title(Title)
3863	try:
3864	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3865	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3866	if G2frame.logPlot:
3867	Page.Choice[1] = 'l: log(I) off'
3868	Page.keyPress = OnImPlotKeyPress
3869	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3870	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3871	'p: polygon mask','f: frame mask',)
3872	if G2frame.logPlot:
3873	Page.Choice[1] = 'l: log(I) off'
3874	Page.keyPress = OnImPlotKeyPress
3875	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3876	Page.Choice = (' key press','a: add new ring',)
3877	Page.keyPress = OnImPlotKeyPress
3878	except TypeError:
3879	pass
3880	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3881	dark = Data.get('dark image',[0,''])
3882	if dark[0]:
3883	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3884	G2frame.root,dark[0]))[1]
3885	if imagefile != G2frame.oldImagefile:
3886	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3887	if not imagefile:
3888	G2frame.G2plotNB.Delete('2D Powder Image')
3889	return
3890	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3891	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3892	if dark[0]:
3893	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3894	G2frame.ImageZ += dark[1]*darkImg
3895	G2frame.oldImagefile = imagefile
3896
3897	imScale = 1
3898	if len(G2frame.ImageZ) > 1024:
3899	imScale = len(G2frame.ImageZ)/1024
3900	sizexy = Data['size']
3901	pixelSize = Data['pixelSize']
3902	scalex = 1000./pixelSize[0]
3903	scaley = 1000./pixelSize[1]
3904	Xmax = sizexy[0]*pixelSize[0]/1000.
3905	Ymax = sizexy[1]*pixelSize[1]/1000.
3906	xlim = (0,Xmax)
3907	ylim = (Ymax,0)
3908	Imin,Imax = Data['range'][1]
3909	acolor = mpl.cm.get_cmap(Data['color'])
3910	xcent,ycent = Data['center']
3911	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3912	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3913	#do threshold mask - "real" mask - others are just bondaries
3914	Zlim = Masks['Thresholds'][1]
3915	FlatBkg = Data.get('Flat Bkg',0.0)
3916	wx.BeginBusyCursor()
3917	try:
3918
3919	if newImage:
3920	Imin,Imax = Data['range'][1]
3921	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3922	MaskA = ma.getmaskarray(MA)
3923	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3924	AM = G2img.ImageCompress(MaskA,imScale)
3925	if G2frame.logPlot:
3926	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3927	A = np.where(A>0,np.log(A),0)
3928	AM = np.where(AM>0,np.log(AM),0)
3929	Imin,Imax = [np.amin(A),np.amax(A)]
3930	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3931	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3932	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3933	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3934
3935	Plot.plot(xcent,ycent,'x')
3936	#G2frame.PatternTree.GetItemText(item)
3937	if Data['showLines']:
3938	LRAzim = Data['LRazimuth'] #NB: integers
3939	Nazm = Data['outAzimuths']
3940	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3941	AzmthOff = Data['azmthOff']
3942	IOtth = Data['IOtth']
3943	wave = Data['wavelength']
3944	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3945	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3946	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3947	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3948	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3949	if ellI:
3950	xyI = []
3951	for azm in Azm:
3952	xy = G2img.GetDetectorXY(dspI,azm,Data)
3953	if np.any(xy):
3954	xyI.append(xy)
3955	if len(xyI):
3956	xyI = np.array(xyI)
3957	arcxI,arcyI = xyI.T
3958	Plot.plot(arcxI,arcyI,picker=3)
3959	if ellO:
3960	xyO = []
3961	for azm in Azm:
3962	xy = G2img.GetDetectorXY(dspO,azm,Data)
3963	if np.any(xy):
3964	xyO.append(xy)
3965	if len(xyO):
3966	xyO = np.array(xyO)
3967	arcxO,arcyO = xyO.T
3968	Plot.plot(arcxO,arcyO,picker=3)
3969	if ellO and ellI:
3970	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3971	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3972	for i in range(Nazm):
3973	cake = LRAzim[0]+i*delAzm-AzmthOff
3974	if Data['centerAzm']:
3975	cake += delAzm/2.
3976	ind = np.searchsorted(Azm,cake)
3977	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3978
3979	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3980	for xring,yring in Data['ring']:
3981	Plot.plot(xring,yring,'r+',picker=3)
3982	if Data['setRings']:
3983	N = 0
3984	for ring in Data['rings']:
3985	xring,yring = np.array(ring).T[:2]
3986	Plot.plot(xring,yring,'.',color=colors[N%6])
3987	N += 1
3988	for ellipse in Data['ellipses']: #what about hyperbola?
3989	cent,phi,[width,height],col = ellipse
3990	if width > 0: #ellipses
3991	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3992	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3993	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3994	for N,ring in enumerate(StrSta['d-zero']):
3995	xring,yring = ring['ImxyObs']
3996	Plot.plot(xring,yring,colors[N%6]+'.')
3997	#masks - mask lines numbered after integration limit lines
3998	spots = Masks['Points']
3999	rings = Masks['Rings']
4000	arcs = Masks['Arcs']
4001	polygons = Masks['Polygons']
4002	if 'Frames' not in Masks:
4003	Masks['Frames'] = []
4004	frame = Masks['Frames']
4005	for spot in spots:
4006	if spot:
4007	x,y,d = spot
4008	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4009	G2frame.ringList = []
4010	for iring,ring in enumerate(rings):
4011	if ring:
4012	tth,thick = ring
4013	wave = Data['wavelength']
4014	xy1 = []
4015	xy2 = []
4016	Azm = np.linspace(0,362,181)
4017	for azm in Azm:
4018	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4019	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4020	x1,y1 = np.array(xy1).T
4021	x2,y2 = np.array(xy2).T
4022	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4023	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4024	G2frame.arcList = []
4025	for iarc,arc in enumerate(arcs):
4026	if arc:
4027	tth,azm,thick = arc
4028	wave = Data['wavelength']
4029	xy1 = []
4030	xy2 = []
4031	aR = azm[0],azm[1],azm[1]-azm[0]
4032	if azm[1]-azm[0] > 180:
4033	aR[2] /= 2
4034	Azm = np.linspace(aR[0],aR[1],aR[2])
4035	for azm in Azm:
4036	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4037	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4038	x1,y1 = np.array(xy1).T
4039	x2,y2 = np.array(xy2).T
4040	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4041	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4042	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4043	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4044	G2frame.polyList = []
4045	for ipoly,polygon in enumerate(polygons):
4046	if polygon:
4047	x,y = np.hsplit(np.array(polygon),2)
4048	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4049	Plot.plot(x,y,'r')
4050	G2frame.frameList = []
4051	if frame:
4052	x,y = np.hsplit(np.array(frame),2)
4053	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4054	Plot.plot(x,y,'g')
4055	if newImage:
4056	colorBar = Page.figure.colorbar(Img)
4057	Plot.set_xlim(xlim)
4058	Plot.set_ylim(ylim)
4059	if Data['invert_x']:
4060	Plot.invert_xaxis()
4061	if Data['invert_y']:
4062	Plot.invert_yaxis()
4063	if not newPlot and xylim:
4064	Page.toolbar.push_current()
4065	Plot.set_xlim(xylim[0])
4066	Plot.set_ylim(xylim[1])
4067	xylim = []
4068	Page.toolbar.push_current()
4069	Page.toolbar.draw()
4070	# patch for wx 2.9 on Mac, to force a redraw
4071	i,j= wx.__version__.split('.')[0:2]
4072	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4073	Page.canvas.draw()
4074	else:
4075	Page.canvas.draw()
4076	finally:
4077	wx.EndBusyCursor()
4078
4079	################################################################################
4080	##### PlotIntegration
4081	################################################################################
4082
4083	def PlotIntegration(G2frame,newPlot=False,event=None):
4084	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4085	'''
4086
4087	def OnMotion(event):
4088	Page.canvas.SetToolTipString('')
4089	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4090	azm = event.ydata
4091	tth = event.xdata
4092	if azm and tth:
4093	G2frame.G2plotNB.status.SetFields(\
4094	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4095
4096	try:
4097	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4098	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4099	if not newPlot:
4100	Plot = Page.figure.gca() #get previous plot & get limits
4101	xylim = Plot.get_xlim(),Plot.get_ylim()
4102	Page.figure.clf()
4103	Plot = Page.figure.gca() #get a fresh plot after clf()
4104
4105	except ValueError:
4106	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4107	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4108	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4109	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4110	Page.views = False
4111	view = False
4112	Page.Choice = None
4113	if not event:
4114	Page.SetFocus()
4115
4116	Data = G2frame.PatternTree.GetItemPyData(
4117	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4118	image = G2frame.Integrate[0]
4119	xsc = G2frame.Integrate[1]
4120	ysc = G2frame.Integrate[2]
4121	Imin,Imax = Data['range'][1]
4122	acolor = mpl.cm.get_cmap(Data['color'])
4123	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4124	Plot.set_ylabel('azimuth',fontsize=12)
4125	Plot.set_xlabel('2-theta',fontsize=12)
4126	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4127	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4128	colorBar = Page.figure.colorbar(Img)
4129	# if Data['ellipses']:
4130	# for ellipse in Data['ellipses']:
4131	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4132	# tth,azm = G2img.GetTthAzm(x,y,Data)
4133	## azm = np.where(azm < 0.,azm+360,azm)
4134	# Plot.plot(tth,azm,'b,')
4135	if not newPlot:
4136	Page.toolbar.push_current()
4137	Plot.set_xlim(xylim[0])
4138	Plot.set_ylim(xylim[1])
4139	xylim = []
4140	Page.toolbar.push_current()
4141	Page.toolbar.draw()
4142	else:
4143	Page.canvas.draw()
4144
4145	################################################################################
4146	##### PlotTRImage
4147	################################################################################
4148
4149	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4150	'''a test plot routine - not normally used
4151	'''
4152
4153	def OnMotion(event):
4154	Page.canvas.SetToolTipString('')
4155	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4156	azm = event.xdata
4157	tth = event.ydata
4158	if azm and tth:
4159	G2frame.G2plotNB.status.SetFields(\
4160	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4161
4162	try:
4163	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4164	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4165	if not newPlot:
4166	Plot = Page.figure.gca() #get previous plot & get limits
4167	xylim = Plot.get_xlim(),Plot.get_ylim()
4168	Page.figure.clf()
4169	Plot = Page.figure.gca() #get a fresh plot after clf()
4170
4171	except ValueError:
4172	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4173	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4174	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4175	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4176	Page.views = False
4177	view = False
4178	Page.Choice = None
4179	Page.SetFocus()
4180
4181	Data = G2frame.PatternTree.GetItemPyData(
4182	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4183	Imin,Imax = Data['range'][1]
4184	step = (Imax-Imin)/5.
4185	V = np.arange(Imin,Imax,step)
4186	acolor = mpl.cm.get_cmap(Data['color'])
4187	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4188	Plot.set_xlabel('azimuth',fontsize=12)
4189	Plot.set_ylabel('2-theta',fontsize=12)
4190	Plot.contour(tax,tay,taz,V,cmap=acolor)
4191	if Data['showLines']:
4192	IOtth = Data['IOtth']
4193	if Data['fullIntegrate']:
4194	LRAzim = [-180,180]
4195	else:
4196	LRAzim = Data['LRazimuth'] #NB: integers
4197	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4198	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4199	if not Data['fullIntegrate']:
4200	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4201	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4202	if Data['setRings']:
4203	rings = np.concatenate((Data['rings']),axis=0)
4204	for xring,yring,dsp in rings:
4205	x,y = G2img.GetTthAzm(xring,yring,Data)
4206	Plot.plot(y,x,'r+')
4207	if Data['ellipses']:
4208	for ellipse in Data['ellipses']:
4209	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4210	x,y = np.hsplit(ring,2)
4211	tth,azm = G2img.GetTthAzm(x,y,Data)
4212	Plot.plot(azm,tth,'b,')
4213	if not newPlot:
4214	Page.toolbar.push_current()
4215	Plot.set_xlim(xylim[0])
4216	Plot.set_ylim(xylim[1])
4217	xylim = []
4218	Page.toolbar.push_current()
4219	Page.toolbar.draw()
4220	else:
4221	Page.canvas.draw()
4222
4223	################################################################################
4224	##### PlotStructure
4225	################################################################################
4226
4227	def PlotStructure(G2frame,data,firstCall=False):
4228	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4229	thermal motion ellipsoids and polyhedra
4230	'''
4231
4232	def FindPeaksBonds(XYZ):
4233	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4234	Bonds = [[] for x in XYZ]
4235	for i,xyz in enumerate(XYZ):
4236	Dx = XYZ-xyz
4237	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4238	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4239	for j in IndB[0]:
4240	Bonds[i].append(Dx[j]/2.)
4241	Bonds[j].append(-Dx[j]/2.)
4242	return Bonds
4243
4244	# PlotStructure initialization here
4245	ForthirdPI = 4.0*math.pi/3.0
4246	generalData = data['General']
4247	cell = generalData['Cell'][1:7]
4248	Vol = generalData['Cell'][7:8][0]
4249	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4250	Gmat,gmat = G2lat.cell2Gmat(cell)
4251	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4252	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4253	SGData = generalData['SGData']
4254	if generalData['Type'] in ['modulated','magnetic']:
4255	SSGData = generalData['SSGData']
4256	Mydir = generalData['Mydir']
4257	atomData = data['Atoms']
4258	mapPeaks = []
4259	drawingData = data['Drawing']
4260	if not drawingData:
4261	return #nothing setup, nothing to draw
4262	if 'Map Peaks' in data:
4263	mapPeaks = np.array(data['Map Peaks'])
4264	peakMax = 100.
4265	if len(mapPeaks):
4266	peakMax = np.max(mapPeaks.T[0])
4267	resRBData = data['RBModels'].get('Residue',[])
4268	vecRBData = data['RBModels'].get('Vector',[])
4269	rbAtmDict = {}
4270	for rbObj in resRBData+vecRBData:
4271	exclList = ['X' for i in range(len(rbObj['Ids']))]
4272	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4273	testRBObj = data.get('testRBObj',{})
4274	rbObj = testRBObj.get('rbObj',{})
4275	MCSA = data.get('MCSA',{})
4276	mcsaModels = MCSA.get('Models',[])
4277	if len(mcsaModels) > 1:
4278	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
4279	mcsaXYZ = []
4280	mcsaTypes = []
4281	neqv = 0
4282	for xyz,atyp in zip(XYZs,Types):
4283	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
4284	neqv = max(neqv,len(equiv))
4285	for item in equiv:
4286	mcsaXYZ.append(item[0])
4287	mcsaTypes.append(atyp)
4288	mcsaXYZ = np.array(mcsaXYZ)
4289	mcsaTypes = np.array(mcsaTypes)
4290	nuniq = mcsaXYZ.shape[0]/neqv
4291	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
4292	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
4293	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
4294	cent[0] = [0,0,0] #make sure 1st one isn't moved
4295	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
4296	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
4297	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
4298	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
4299	mcsaBonds = FindPeaksBonds(mcsaXYZ)
4300	drawAtoms = drawingData.get('Atoms',[])
4301	mapData = {}
4302	flipData = {}
4303	rhoXYZ = []
4304	showBonds = False
4305	if 'Map' in generalData:
4306	mapData = generalData['Map']
4307	showBonds = mapData.get('Show bonds',False)
430