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source: trunk/GSASIIplot.py @ 2065

Last change on this file since 2065 was 2065, checked in by toby, 8 years ago
Allow reading of multiple images from single file
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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-11-22 23:56:33 +0000 (Sun, 22 Nov 2015) $
9	# $Author: toby $
10	# $Revision: 2065 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 2065 2015-11-22 23:56:33Z toby $
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: 2065 $")
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	import OpenGL.GLE as gle
44	#from OpenGL.GLE import *
45	import gltext
46	from matplotlib.backends.backend_wx import _load_bitmap
47	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
48	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
49
50	# useful degree trig functions
51	sind = lambda x: math.sin(x*math.pi/180.)
52	cosd = lambda x: math.cos(x*math.pi/180.)
53	tand = lambda x: math.tan(x*math.pi/180.)
54	asind = lambda x: 180.*math.asin(x)/math.pi
55	acosd = lambda x: 180.*math.acos(x)/math.pi
56	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
57	atand = lambda x: 180.*math.atan(x)/math.pi
58	# numpy versions
59	npsind = lambda x: np.sin(x*np.pi/180.)
60	npcosd = lambda x: np.cos(x*np.pi/180.)
61	nptand = lambda x: np.tan(x*np.pi/180.)
62	npacosd = lambda x: 180.*np.arccos(x)/np.pi
63	npasind = lambda x: 180.*np.arcsin(x)/np.pi
64	npatand = lambda x: 180.*np.arctan(x)/np.pi
65	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
66	GkDelta = unichr(0x0394)
67	Gkrho = unichr(0x03C1)
68
69	class G2PlotMpl(wx.Panel):
70	'Creates a Matplotlib 2-D plot in the GSAS-II graphics window'
71	def __init__(self,parent,id=-1,dpi=None,**kwargs):
72	wx.Panel.__init__(self,parent,id=id,**kwargs)
73	mpl.rcParams['legend.fontsize'] = 10
74	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
75	self.canvas = Canvas(self,-1,self.figure)
76	self.toolbar = GSASIItoolbar(self.canvas)
77
78	self.toolbar.Realize()
79
80	sizer=wx.BoxSizer(wx.VERTICAL)
81	sizer.Add(self.canvas,1,wx.EXPAND)
82	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
83	self.SetSizer(sizer)
84
85	class G2PlotOgl(wx.Panel):
86	'Creates an OpenGL plot in the GSAS-II graphics window'
87	def __init__(self,parent,id=-1,dpi=None,**kwargs):
88	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
89	if 'win' in sys.platform: #Windows (& Mac) already double buffered
90	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
91	else: #fix from Jim Hester for X systems
92	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
93	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
94	# create GL context for wx > 2.8
95	i,j= wx.__version__.split('.')[0:2]
96	if int(i)+int(j)/10. > 2.8:
97	self.context = wx.glcanvas.GLContext(self.canvas)
98	self.canvas.SetCurrent(self.context)
99	else:
100	self.context = None
101	self.camera = {}
102	sizer=wx.BoxSizer(wx.VERTICAL)
103	sizer.Add(self.canvas,1,wx.EXPAND)
104	self.SetSizer(sizer)
105
106	class G2Plot3D(wx.Panel):
107	'Creates a 3D Matplotlib plot in the GSAS-II graphics window'
108	def __init__(self,parent,id=-1,dpi=None,**kwargs):
109	wx.Panel.__init__(self,parent,id=id,**kwargs)
110	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
111	self.canvas = Canvas(self,-1,self.figure)
112	self.toolbar = GSASIItoolbar(self.canvas)
113
114	self.toolbar.Realize()
115
116	sizer=wx.BoxSizer(wx.VERTICAL)
117	sizer.Add(self.canvas,1,wx.EXPAND)
118	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
119	self.SetSizer(sizer)
120
121	class G2PlotNoteBook(wx.Panel):
122	'create a tabbed window for GSAS-II graphics'
123	def __init__(self,parent,id=-1):
124	wx.Panel.__init__(self,parent,id=id)
125	#so one can't delete a plot page!!
126	self.nb = wx.aui.AuiNotebook(self, \
127	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
128	sizer = wx.BoxSizer()
129	sizer.Add(self.nb,1,wx.EXPAND)
130	self.SetSizer(sizer)
131	self.status = parent.CreateStatusBar()
132	self.status.SetFieldsCount(2)
133	self.status.SetStatusWidths([150,-1])
134	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
135	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
136
137	self.plotList = []
138
139	def OnNotebookKey(self,event):
140	'''Called when a keystroke event gets picked up by the notebook window
141	rather the child. This is not expected, but somehow it does sometimes
142	on the Mac and perhaps Linux.
143
144	Assume that the page associated with the currently displayed tab
145	has a child, .canvas; give that child the focus and pass it the event.
146	'''
147	try:
148	Page = self.nb.GetPage(self.nb.GetSelection())
149	except ValueError: # occurs with no plot tabs
150	return
151	try:
152	Page.canvas.SetFocus()
153	wx.PostEvent(Page.canvas,event)
154	except AttributeError:
155	pass
156
157	def addMpl(self,name=""):
158	'Add a tabbed page with a matplotlib plot'
159	page = G2PlotMpl(self.nb)
160	self.nb.AddPage(page,name)
161
162	self.plotList.append(name)
163
164	return page.figure
165
166	def add3D(self,name=""):
167	'Add a tabbed page with a 3D plot'
168	page = G2Plot3D(self.nb)
169	self.nb.AddPage(page,name)
170
171	self.plotList.append(name)
172
173	return page.figure
174
175	def addOgl(self,name=""):
176	'Add a tabbed page with an openGL plot'
177	page = G2PlotOgl(self.nb)
178	self.nb.AddPage(page,name)
179
180	self.plotList.append(name)
181
182	return page.figure
183
184	def Delete(self,name):
185	'delete a tabbed page'
186	try:
187	item = self.plotList.index(name)
188	del self.plotList[item]
189	self.nb.DeletePage(item)
190	except ValueError: #no plot of this name - do nothing
191	return
192
193	def clear(self):
194	'clear all pages from plot window'
195	while self.nb.GetPageCount():
196	self.nb.DeletePage(0)
197	self.plotList = []
198	self.status.DestroyChildren()
199
200	def Rename(self,oldName,newName):
201	'rename a tab'
202	try:
203	item = self.plotList.index(oldName)
204	self.plotList[item] = newName
205	self.nb.SetPageText(item,newName)
206	except ValueError: #no plot of this name - do nothing
207	return
208
209	def OnPageChanged(self,event):
210	'respond to someone pressing a tab on the plot window'
211	if self.plotList:
212	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
213	self.status.DestroyChildren() #get rid of special stuff on status bar
214
215	class GSASIItoolbar(Toolbar):
216	'Override the matplotlib toolbar so we can add more icons'
217	ON_MPL_HELP = wx.NewId()
218	ON_MPL_KEY = wx.NewId()
219	arrows = {}
220	for direc in ('left','right','up','down','Expand X',
221	'Shrink X','Expand Y','Shrink Y'):
222	arrows[direc] = wx.NewId()
223	def __init__(self,plotCanvas):
224	'''Adds additional icons to toolbar'''
225	Toolbar.__init__(self,plotCanvas)
226	self.plotCanvas = plotCanvas
227	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6 # remove one button, nos. start at 1!
228	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN) #doesn't work in miniconda
229	self.parent = self.GetParent()
230	key = os.path.join(os.path.split(__file__)[0],'key.ico')
231	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
232	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
233	help = os.path.join(os.path.split(__file__)[0],'help.ico')
234	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
235	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
236	# add arrow keys to control zooming
237	for direc in ('left','right','up','down'):
238	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
239	icon = os.path.join(os.path.split(__file__)[0],direc[0]+'arrow.ico')
240	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
241	'Shift '+direc,'Shift plot '+direc)
242	for direc in ('Expand X','Shrink X','Expand Y','Shrink Y'):
243	fil = ''.join([i[0].lower() for i in direc.split()]+['arrow.ico'])
244	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
245	icon = os.path.join(os.path.split(__file__)[0],fil)
246	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
247	direc,'Zoom: '+direc)
248	def OnArrow(self,event):
249	'reposition limits to scan or zoom by button press'
250	ax = self.plotCanvas.figure.get_axes()[0]
251	xmin,xmax,ymin,ymax = ax.axis()
252	#print xmin,xmax,ymin,ymax
253	if event.Id == self.arrows['right']:
254	delta = (xmax-xmin)/10.
255	xmin -= delta
256	xmax -= delta
257	elif event.Id == self.arrows['left']:
258	delta = (xmax-xmin)/10.
259	xmin += delta
260	xmax += delta
261	elif event.Id == self.arrows['up']:
262	delta = (ymax-ymin)/10.
263	ymin -= delta
264	ymax -= delta
265	elif event.Id == self.arrows['down']:
266	delta = (ymax-ymin)/10.
267	ymin += delta
268	ymax += delta
269	elif event.Id == self.arrows['Expand X']:
270	delta = (xmax-xmin)/10.
271	xmin += delta
272	xmax -= delta
273	elif event.Id == self.arrows['Expand Y']:
274	delta = (ymax-ymin)/10.
275	ymin += delta
276	ymax -= delta
277	elif event.Id == self.arrows['Shrink X']:
278	delta = (xmax-xmin)/10.
279	xmin -= delta
280	xmax += delta
281	elif event.Id == self.arrows['Shrink Y']:
282	delta = (ymax-ymin)/10.
283	ymin -= delta
284	ymax += delta
285	else:
286	# should not happen!
287	GSASIIpath.IPyBreak()
288	self.parent.toolbar.push_current()
289	ax.axis((xmin,xmax,ymin,ymax))
290	#print xmin,xmax,ymin,ymax
291	self.plotCanvas.figure.canvas.draw()
292	self.parent.toolbar.draw()
293	# self.parent.toolbar.push_current()
294
295	def OnHelp(self,event):
296	'Respond to press of help button on plot toolbar'
297	Page = self.GetParent().GetParent()
298	pageNo = Page.GetSelection()
299	bookmark = Page.GetPageText(pageNo)
300	bookmark = bookmark.strip(')').replace('(','_')
301	G2G.ShowHelp(bookmark,self.TopLevelParent)
302	def OnKey(self,event):
303	'''Provide user with list of keystrokes defined for plot as well as an
304	alternate way to access the same functionality
305	'''
306	parent = self.GetParent()
307	if parent.Choice:
308	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
309	if dlg.ShowModal() == wx.ID_OK:
310	sel = dlg.GetSelection()
311	event.key = parent.Choice[sel][0]
312	parent.keyPress(event)
313	dlg.Destroy()
314
315	################################################################################
316	##### PlotSngl
317	################################################################################
318
319	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
320	'''Structure factor plotting package - displays zone of reflections as rings proportional
321	to F, F**2, etc. as requested
322	'''
323	from matplotlib.patches import Circle,CirclePolygon
324	global HKL,HKLF,HKLref
325	HKLref = hklRef
326
327	def OnSCKeyPress(event):
328	i = zones.index(Data['Zone'])
329	newPlot = False
330	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
331	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
332	if event.key == 'h':
333	Data['Zone'] = '100'
334	newPlot = True
335	elif event.key == 'k':
336	Data['Zone'] = '010'
337	newPlot = True
338	elif event.key == 'l':
339	Data['Zone'] = '001'
340	newPlot = True
341	elif event.key == 'i':
342	Data['Scale'] *= 1.1
343	elif event.key == 'd':
344	Data['Scale'] /= 1.1
345	elif event.key in ['+','=']:
346	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
347	elif event.key == '-':
348	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
349	elif event.key == '0':
350	Data['Layer'] = 0
351	Data['Scale'] = 1.0
352	elif event.key in hklfChoice and 'HKLF' in Name:
353	Data['Type'] = hklfChoice[event.key]
354	newPlot = True
355	elif event.key in pwdrChoice and 'PWDR' in Name:
356	Data['Type'] = pwdrChoice[event.key]
357	newPlot = True
358	PlotSngl(G2frame,newPlot,Data,HKLref,Title)
359
360	def OnSCMotion(event):
361	xpos = event.xdata
362	if xpos:
363	xpos = round(xpos) #avoid out of frame mouse position
364	ypos = round(event.ydata)
365	zpos = Data['Layer']
366	if '100' in Data['Zone']:
367	HKLtxt = '(%d,%d,%d)'%(zpos,xpos,ypos)
368	elif '010' in Data['Zone']:
369	HKLtxt = '(%d,%d,%d)'%(xpos,zpos,ypos)
370	elif '001' in Data['Zone']:
371	HKLtxt = '(%d,%d,%d)'%(xpos,ypos,zpos)
372	Page.canvas.SetToolTipString(HKLtxt)
373	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
374
375	def OnSCPress(event):
376	zpos = Data['Layer']
377	xpos = event.xdata
378	if xpos:
379	pos = int(round(event.xdata)),int(round(event.ydata))
380	if '100' in Data['Zone']:
381	hkl = np.array([zpos,pos[0],pos[1]])
382	elif '010' in Data['Zone']:
383	hkl = np.array([pos[0],zpos,pos[1]])
384	elif '001' in Data['Zone']:
385	hkl = np.array([pos[0],pos[1],zpos])
386	h,k,l = hkl
387	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
388	if len(hklf):
389	Fosq,sig,Fcsq = hklf[0]
390	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
391	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
392
393	def OnPick(event):
394	pick = event.artist
395	HKLtext = pick.get_gid()
396	Page.canvas.SetToolTipString(HKLtext)
397	G2frame.G2plotNB.status.SetStatusText('H = '+HKLtext,0)
398
399	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
400	if not Title:
401	Title = Name
402	try:
403	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
404	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
405	if not newPlot:
406	Plot = Page.figure.gca() #get previous powder plot & get limits
407	xylim = Plot.get_xlim(),Plot.get_ylim()
408	Page.figure.clf()
409	Plot = Page.figure.gca() #get a fresh plot after clf()
410	except ValueError:
411	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
412	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
413	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
414	Page.canvas.mpl_connect('button_press_event', OnSCPress)
415	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
416	Page.canvas.mpl_connect('pick_event', OnPick)
417	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
418	Page.keyPress = OnSCKeyPress
419	Page.Choice = (' key press','i: increase scale','d: decrease scale',
420	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
421	'f: select Fo','s: select Fosq','u: select unit Fc',
422	'+: increase index','-: decrease index','0: zero layer',)
423	if 'HKLF' in Name:
424	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
425	Page.SetFocus()
426	Plot.set_aspect(aspect='equal')
427
428	Type = Data['Type']
429	scale = Data['Scale']
430	HKLmax = Data['HKLmax']
431	HKLmin = Data['HKLmin']
432	FosqMax = Data['FoMax']
433	Super = Data['Super']
434	SuperVec = []
435	if Super:
436	SuperVec = np.array(Data['SuperVec'][0])
437	FoMax = math.sqrt(FosqMax)
438	xlabel = ['k, h=','h, k=','h, l=']
439	ylabel = ['l','l','k']
440	zones = ['100','010','001']
441	pzone = [[1,2],[0,2],[0,1]]
442	izone = zones.index(Data['Zone'])
443	Plot.set_title(Data['Type']+' for '+Title)
444	HKL = []
445	HKLF = []
446	time0 = time.time()
447	sumFo = 0.
448	sumDF = 0.
449	# GSASIIpath.IPyBreak()
450	for refl in HKLref:
451	H = refl[:3]
452	if 'HKLF' in Name:
453	Fosq,sig,Fcsq = refl[5+Super:8+Super]
454	else:
455	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
456	if Super:
457	HKL.append(H+SuperVec*refl[3])
458	else:
459	HKL.append(H)
460	HKLF.append([Fosq,sig,Fcsq])
461	if H[izone] == Data['Layer']:
462	A = 0
463	B = 0
464	if Type == 'Fosq':
465	A = scale*Fosq/FosqMax
466	sumFo += A
467	B = scale*Fcsq/FosqMax
468	C = abs(A-B)
469	sumDF += C
470	elif Type == 'Fo':
471	A = scale*math.sqrt(max(0,Fosq))/FoMax
472	sumFo += A
473	B = scale*math.sqrt(max(0,Fcsq))/FoMax
474	C = abs(A-B)
475	sumDF += C
476	elif Type == 'Unit Fc':
477	A = scale/2
478	B = scale/2
479	C = 0.0
480	if Fcsq and Fosq > 0:
481	A *= min(1.0,Fosq/Fcsq)
482	C = abs(A-B)
483	elif Type == '\|DFsq\|/sig':
484	if sig > 0.:
485	A = scale(Fosq-Fcsq)/(3sig)
486	B = 0
487	elif Type == '\|DFsq\|>sig':
488	if sig > 0.:
489	A = scale(Fosq-Fcsq)/(3sig)
490	if abs(A) < 1.0: A = 0
491	B = 0
492	elif Type == '\|DFsq\|>3sig':
493	if sig > 0.:
494	A = scale(Fosq-Fcsq)/(3sig)
495	if abs(A) < 3.0: A = 0
496	B = 0
497	if Super:
498	h = H+SuperVec*refl[3]
499	if refl[3]:
500	hid = '(%d,%d,%d,%d)'%(refl[0],refl[1],refl[2],refl[3])
501	else:
502	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
503	else:
504	h = H
505	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
506	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
507	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
508	if A > 0.0:
509	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=1.,gid=hid))
510	else:
511	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w',picker=1.,gid=hid))
512	else:
513	if A > 0.0 and A > B:
514	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
515	if B:
516	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w',picker=1.,gid=hid))
517	if A < B:
518	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
519	radius = C
520	if radius > 0:
521	if A > B:
522	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
523	else:
524	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
525	# print 'plot time: %.3f'%(time.time()-time0)
526	HKL = np.array(HKL)
527	HKLF = np.array(HKLF)
528	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
529	Plot.set_ylabel(ylabel[izone],fontsize=12)
530	if sumFo and sumDF:
531	G2frame.G2plotNB.status.SetStatusText(xlabel[izone].split(',')[1]+str(Data['Layer'])+ \
532	' layer R = %6.2f%s'%(100.*sumDF/sumFo,'%'),1)
533	else:
534	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
535	if not newPlot:
536	Page.toolbar.push_current()
537	Plot.set_xlim(xylim[0])
538	Plot.set_ylim(xylim[1])
539	# xylim = []
540	Page.toolbar.push_current()
541	Page.toolbar.draw()
542	else:
543	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
544	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
545	Page.canvas.draw()
546
547	################################################################################
548	##### Plot3DSngl
549	################################################################################
550
551	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
552	'''3D Structure factor plotting package - displays reflections as rings proportional
553	to F, F**2, etc. as requested as 3D array
554	'''
555	super2 = unichr(0xb2)
556	global ifBox
557	ifBox = False
558	def OnKeyBox(event):
559	mode = cb.GetValue()
560	if mode in ['jpeg','bmp','tiff',]:
561	try:
562	import Image as Im
563	except ImportError:
564	try:
565	from PIL import Image as Im
566	except ImportError:
567	print "PIL/pillow Image module not present. Cannot save images without this"
568	raise Exception("PIL/pillow Image module not found")
569	try:
570	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
571	except NameError: #for when generalData doesn't exist!
572	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
573	print Fname+' saved'
574	size = Page.canvas.GetSize()
575	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
576	if mode in ['jpeg',]:
577	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
578	im = Im.new("RGBA", (size[0],size[1]))
579	else:
580	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
581	im = Im.new("RGB", (size[0],size[1]))
582	im.fromstring(Pix)
583	im.save(Fname,mode)
584	cb.SetValue(' save as/key:')
585	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
586	else:
587	event.key = cb.GetValue()[0]
588	cb.SetValue(' save as/key:')
589	wx.CallAfter(OnKey,event)
590	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
591
592	def OnKey(event): #on key UP!!
593	global ifBox
594	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
595	viewChoice = {'L':np.array([[0,0,1],[1,0,0],[0,1,0]]),'K':np.array([[0,1,0],[0,0,1],[1,0,0]]),'H':np.array([[1,0,0],[0,0,1],[0,1,0]])}
596	try:
597	keyCode = event.GetKeyCode()
598	if keyCode > 255:
599	keyCode = 0
600	key = chr(keyCode)
601	except AttributeError: #if from OnKeyBox above
602	key = str(event.key).upper()
603	if key in ['C','H','K','L']:
604	if key == 'C':
605	Data['Zone'] = False
606	key = 'L'
607	Data['viewKey'] = key
608	drawingData['viewPoint'][0] = np.array(drawingData['default'])
609	drawingData['viewDir'] = viewChoice[key][0]
610	drawingData['viewUp'] = viewChoice[key][1]
611	drawingData['oldxy'] = []
612	if Data['Zone']:
613	if key == 'L':
614	Q = [-1,0,0,0]
615	else:
616	V0 = viewChoice[key][0]
617	V1 = viewChoice[key][1]
618	V0 = np.inner(Amat,V0)
619	V1 = np.inner(Amat,V1)
620	V0 /= nl.norm(V0)
621	V1 /= nl.norm(V1)
622	A = np.arccos(np.sum(V1*V0))
623	Q = G2mth.AV2Q(-A,viewChoice[key][2])
624	G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(list(viewChoice[key][0]))),1)
625	else:
626	V0 = viewChoice[key][0]
627	V = np.inner(Bmat,V0)
628	V /= np.sqrt(np.sum(V**2))
629	V *= np.array([0,0,1])
630	A = np.arccos(np.sum(V*V0))
631	Q = G2mth.AV2Q(-A,viewChoice[key][2])
632	drawingData['Quaternion'] = Q
633	elif key in 'Z':
634	Data['Zone'] = not Data['Zone']
635	elif key in 'B':
636	ifBox = not ifBox
637	elif key in ['+','=']:
638	Data['Scale'] *= 1.25
639	elif key == '-':
640	Data['Scale'] /= 1.25
641	elif key == 'P':
642	vec = viewChoice[Data['viewKey']][0]
643	drawingData['viewPoint'][0] -= vec
644	elif key == 'N':
645	vec = viewChoice[Data['viewKey']][0]
646	drawingData['viewPoint'][0] += vec
647	elif key == '0':
648	drawingData['viewPoint'][0] = np.array([0,0,0])
649	Data['Scale'] = 1.0
650	elif key == 'I':
651	Data['Iscale'] = not Data['Iscale']
652	elif key in Choice:
653	Data['Type'] = Choice[key]
654	Draw('key')
655
656	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
657	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
658	generalData = G2frame.GetPhaseData()[Title]['General']
659	cell = generalData['Cell'][1:7]
660	Mydir = generalData['Mydir']
661	else:
662	Title = 'Unknown'
663	cell = [10,10,10,90,90,90]
664	Mydir = G2frame.dirname
665	drawingData = Data['Drawing']
666	Super = Data['Super']
667	SuperVec = []
668	if Super:
669	SuperVec = np.array(Data['SuperVec'][0])
670	defaultViewPt = copy.copy(drawingData['viewPoint'])
671	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
672	Gmat,gmat = G2lat.cell2Gmat(cell)
673	invcell = G2lat.Gmat2cell(Gmat)
674	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
675	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
676	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
677	Wt = np.array([255,255,255])
678	Rd = np.array([255,0,0])
679	Gr = np.array([0,255,0])
680	wxGreen = wx.Colour(0,255,0)
681	Bl = np.array([0,0,255])
682	Or = np.array([255,128,0])
683	wxOrange = wx.Colour(255,128,0)
684	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]])
685	uEdges = np.array([
686	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
687	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
688	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
689	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
690
691	def FillHKLRC():
692	sumFo2 = 0.
693	sumDF2 = 0.
694	sumFo = 0.
695	sumDF = 0.
696	R = np.zeros(len(hklRef))
697	C = []
698	HKL = []
699	RC = []
700	for i,refl in enumerate(hklRef):
701	H = refl[:3]
702	if 'HKLF' in Name:
703	Fosq,sig,Fcsq = refl[5+Super:8+Super]
704	if refl[3+Super] < 0:
705	Fosq,sig,Fcsq = [0,1,0]
706	else:
707	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
708	sumFo2 += Fosq
709	sumDF2 += abs(Fosq-Fcsq)
710	if Fosq > 0.:
711	sumFo += np.sqrt(Fosq)
712	sumDF += abs(np.sqrt(Fosq)-np.sqrt(Fcsq))
713	if Super:
714	HKL.append(H+SuperVec*refl[3])
715	else:
716	HKL.append(H)
717	if Data['Type'] == 'Unit':
718	R[i] = 0.1
719	C.append(Gr)
720	elif Data['Type'] == 'Fosq':
721	if Fosq > 0:
722	R[i] = Fosq
723	C.append(Gr)
724	else:
725	R[i] = -Fosq
726	C.append(Rd)
727	elif Data['Type'] == 'Fo':
728	if Fosq > 0:
729	R[i] = np.sqrt(Fosq)
730	C.append(Gr)
731	else:
732	R[i] = np.sqrt(-Fosq)
733	C.append(Rd)
734	elif Data['Type'] == 'dFsq/sig':
735	dFsig = (Fosq-Fcsq)/sig
736	if dFsig > 0:
737	R[i] = dFsig
738	C.append(Gr)
739	else:
740	R[i] = -dFsig
741	C.append(Rd)
742	elif Data['Type'] == 'dFsq':
743	dF = Fosq-Fcsq
744	if dF > 0:
745	R[i] = dF
746	C.append(Gr)
747	else:
748	R[i] = -dF
749	C.append(Rd)
750	R /= np.max(R)
751	R *= Data['Scale']
752	R = np.where(R<1.e-5,1.e-5,R)
753	if Data['Iscale']:
754	R = np.where(R<=1.,R,1.)
755	C = np.array(C)
756	C = (C.T*R).T
757	R = np.ones_like(R)*0.05
758	RF = 100.
759	RF2 = 100.
760	if sumFo and sumDF:
761	RF = 100.*sumDF/sumFo
762	RF2 = 100.*sumDF2/sumFo2
763	return HKL,zip(list(R),C),RF,RF2
764
765	def GetTruePosition(xy):
766	View = glGetIntegerv(GL_VIEWPORT)
767	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
768	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
769	Zmax = 1.
770	xy = [int(xy[0]),int(View[3]-xy[1])]
771	for i,ref in enumerate(hklRef):
772	h,k,l = ref[:3]
773	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
774	XY = [int(X),int(Y)]
775	if np.allclose(xy,XY,atol=10) and Z < Zmax:
776	Zmax = Z
777	return [int(h),int(k),int(l)]
778
779	def SetTranslation(newxy):
780	#first get translation vector in screen coords.
781	oldxy = drawingData['oldxy']
782	if not len(oldxy): oldxy = list(newxy)
783	dxy = newxy-oldxy
784	drawingData['oldxy'] = list(newxy)
785	V = np.array([-dxy[0],dxy[1],0.])
786	#then transform to rotated crystal coordinates & apply to view point
787	Q = drawingData['Quaternion']
788	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
789	Tx,Ty,Tz = drawingData['viewPoint'][0]
790	Tx += V[0]*0.1
791	Ty += V[1]*0.1
792	Tz += V[2]*0.1
793	drawingData['viewPoint'][0] = np.array([Tx,Ty,Tz])
794
795	def SetRotation(newxy):
796	'Perform a rotation in x-y space due to a left-mouse drag'
797	#first get rotation vector in screen coords. & angle increment
798	oldxy = drawingData['oldxy']
799	if not len(oldxy): oldxy = list(newxy)
800	dxy = newxy-oldxy
801	drawingData['oldxy'] = list(newxy)
802	V = np.array([dxy[1],dxy[0],0.])
803	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
804	if not A: return # nothing changed, nothing to do
805	# next transform vector back to xtal coordinates via inverse quaternion
806	# & make new quaternion
807	Q = drawingData['Quaternion']
808	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
809	DQ = G2mth.AVdeg2Q(A,V)
810	Q = G2mth.prodQQ(Q,DQ)
811	drawingData['Quaternion'] = Q
812	# finally get new view vector - last row of rotation matrix
813	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
814	VD /= np.sqrt(np.sum(VD**2))
815	drawingData['viewDir'] = VD
816
817	def SetRotationZ(newxy):
818	#first get rotation vector (= view vector) in screen coords. & angle increment
819	View = glGetIntegerv(GL_VIEWPORT)
820	cent = [View[2]/2,View[3]/2]
821	oldxy = drawingData['oldxy']
822	if not len(oldxy): oldxy = list(newxy)
823	dxy = newxy-oldxy
824	drawingData['oldxy'] = list(newxy)
825	V = drawingData['viewDir']
826	A = [0,0]
827	A[0] = dxy[1]*.25
828	A[1] = dxy[0]*.25
829	if newxy[0] > cent[0]:
830	A[0] *= -1
831	if newxy[1] < cent[1]:
832	A[1] *= -1
833	# next transform vector back to xtal coordinates & make new quaternion
834	Q = drawingData['Quaternion']
835	V = np.inner(Amat,V)
836	Qx = G2mth.AVdeg2Q(A[0],V)
837	Qy = G2mth.AVdeg2Q(A[1],V)
838	Q = G2mth.prodQQ(Q,Qx)
839	Q = G2mth.prodQQ(Q,Qy)
840	drawingData['Quaternion'] = Q
841
842	def OnMouseDown(event):
843	xy = event.GetPosition()
844	drawingData['oldxy'] = list(xy)
845
846	def OnMouseMove(event):
847	if event.ShiftDown(): #don't want any inadvertant moves when picking
848	return
849	newxy = event.GetPosition()
850
851	if event.Dragging():
852	if event.LeftIsDown():
853	SetRotation(newxy)
854	Q = drawingData['Quaternion']
855	elif event.RightIsDown():
856	SetTranslation(newxy)
857	Tx,Ty,Tz = drawingData['viewPoint'][0]
858	elif event.MiddleIsDown():
859	SetRotationZ(newxy)
860	Q = drawingData['Quaternion']
861	Draw('move')
862	else:
863	hkl = GetTruePosition(newxy)
864	if hkl:
865	h,k,l = hkl
866	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
867	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
868
869	def OnMouseWheel(event):
870	if event.ShiftDown():
871	return
872	drawingData['cameraPos'] += event.GetWheelRotation()/120.
873	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
874	Draw('wheel')
875
876	def SetBackground():
877	R,G,B,A = Page.camera['backColor']
878	glClearColor(R,G,B,A)
879	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
880
881	def SetLights():
882	glEnable(GL_DEPTH_TEST)
883	glShadeModel(GL_SMOOTH)
884	glEnable(GL_LIGHTING)
885	glEnable(GL_LIGHT0)
886	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
887	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
888	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
889
890	def RenderBox(x,y,z):
891	xyz = np.array([x,y,z])
892	glEnable(GL_COLOR_MATERIAL)
893	glLineWidth(1)
894	glPushMatrix()
895	glTranslate(x,y,z)
896	glColor4ubv([0,0,0,0])
897	glBegin(GL_LINES)
898	for line,color in zip(uEdges,uColors):
899	glColor3ubv(color)
900	glVertex3fv(line[0])
901	glVertex3fv(line[1])
902	glEnd()
903	glPopMatrix()
904	glColor4ubv([0,0,0,0])
905	glDisable(GL_COLOR_MATERIAL)
906
907	def RenderUnitVectors(x,y,z):
908	xyz = np.array([x,y,z])
909	glEnable(GL_COLOR_MATERIAL)
910	glLineWidth(1)
911	glPushMatrix()
912	glTranslate(x,y,z)
913	glBegin(GL_LINES)
914	for line,color in zip(uEdges,uColors)[:3]:
915	glColor3ubv(color)
916	glVertex3fv([0,0,0])
917	# glVertex3fv(-line[1])
918	glVertex3fv(line[1])
919	glEnd()
920	glPopMatrix()
921	glColor4ubv([0,0,0,0])
922	glDisable(GL_COLOR_MATERIAL)
923
924	def RenderDots(XYZ,RC):
925	glEnable(GL_COLOR_MATERIAL)
926	XYZ = np.array(XYZ)
927	glPushMatrix()
928	for xyz,rc in zip(XYZ,RC):
929	x,y,z = xyz
930	r,c = rc
931	glColor3ubv(c)
932	glPointSize(r*50)
933	glBegin(GL_POINTS)
934	glVertex3fv(xyz)
935	glEnd()
936	glPopMatrix()
937	glColor4ubv([0,0,0,0])
938	glDisable(GL_COLOR_MATERIAL)
939
940	def Draw(caller=''):
941	#useful debug?
942	# if caller:
943	# print caller
944	# end of useful debug
945	VS = np.array(Page.canvas.GetSize())
946	aspect = float(VS[0])/float(VS[1])
947	cPos = drawingData['cameraPos']
948	Zclip = drawingData['Zclip']*cPos/20.
949	if Data['Zone']:
950	Zclip = 0.1
951	Q = drawingData['Quaternion']
952	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
953	G,g = G2lat.cell2Gmat(cell)
954	GS = G
955	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
956	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
957	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
958
959	HKL,RC,RF,RF2 = FillHKLRC()
960	G2frame.G2plotNB.status.SetStatusText \
961	('Plot type = %s for %s; RF = %6.2f%%, RF%s = %6.2f%%'%(Data['Type'],Name,RF,super2,RF2),1)
962
963	SetBackground()
964	glInitNames()
965	glPushName(0)
966
967	glMatrixMode(GL_PROJECTION)
968	glLoadIdentity()
969	glViewport(0,0,VS[0],VS[1])
970	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
971	gluLookAt(0,0,cPos,0,0,0,0,1,0)
972	SetLights()
973
974	glMatrixMode(GL_MODELVIEW)
975	glLoadIdentity()
976	matRot = G2mth.Q2Mat(Q)
977	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
978	glMultMatrixf(matRot.T)
979	glMultMatrixf(B4mat.T)
980	glTranslate(-Tx,-Ty,-Tz)
981	x,y,z = drawingData['viewPoint'][0]
982	if ifBox:
983	RenderBox(x,y,z)
984	else:
985	RenderUnitVectors(x,y,z)
986	RenderUnitVectors(0,0,0)
987	RenderDots(HKL,RC)
988	time0 = time.time()
989	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
990	Page.canvas.SwapBuffers()
991
992	# PlotStructure execution starts here (N.B. initialization above)
993	try:
994	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
995	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
996	except ValueError:
997	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
998	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
999	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1000	Page.views = False
1001	view = False
1002	altDown = False
1003	Font = Page.GetFont()
1004	Page.SetFocus()
1005	Page.Choice = None
1006	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
1007	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
1008	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
1009	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
1010	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1011	cb.SetValue(' save as/key:')
1012	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
1013	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
1014	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
1015	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
1016	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
1017	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
1018	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
1019	Page.camera['position'] = drawingData['cameraPos']
1020	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
1021	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
1022	Page.controls = Data
1023	try:
1024	Page.canvas.SetCurrent()
1025	except:
1026	pass
1027	Draw('main')
1028	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
1029
1030
1031	################################################################################
1032	##### PlotPatterns
1033	################################################################################
1034
1035	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
1036	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1037	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1038	plotting available.
1039	'''
1040	global exclLines
1041	global DifLine
1042	global Ymax
1043	global Pattern
1044	plottype = plotType
1045	if not G2frame.PatternId:
1046	return
1047	if 'PKS' in plottype:
1048	PlotPowderLines(G2frame)
1049	return
1050	#patch
1051	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1052	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1053	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1054	'refDelt':0.01,})
1055	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1056	#end patch
1057	def OnPlotKeyPress(event):
1058	try: #one way to check if key stroke will work on plot
1059	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1060	except TypeError:
1061	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1062	return
1063	newPlot = False
1064	if event.key == 'w':
1065	G2frame.Weight = not G2frame.Weight
1066	if not G2frame.Weight and 'PWDR' in plottype:
1067	G2frame.SinglePlot = True
1068	newPlot = True
1069	elif event.key == 'e' and 'SASD' in plottype:
1070	G2frame.ErrorBars = not G2frame.ErrorBars
1071	elif event.key == 'b':
1072	G2frame.SubBack = not G2frame.SubBack
1073	if not G2frame.SubBack:
1074	G2frame.SinglePlot = True
1075	elif event.key == 'n':
1076	if G2frame.Contour:
1077	pass
1078	else:
1079	G2frame.logPlot = not G2frame.logPlot
1080	if not G2frame.logPlot:
1081	Pattern[0]['Offset'][0] = 0
1082	newPlot = True
1083	elif event.key == 's' and 'PWDR' in plottype:
1084	if G2frame.Contour:
1085	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1086	choice.sort()
1087	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1088	if dlg.ShowModal() == wx.ID_OK:
1089	sel = dlg.GetSelection()
1090	G2frame.ContourColor = choice[sel]
1091	else:
1092	G2frame.ContourColor = 'Paired'
1093	dlg.Destroy()
1094	elif G2frame.SinglePlot:
1095	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1096	if G2frame.plotStyle['sqrtPlot']:
1097	Pattern[0]['delOffset'] = .002
1098	Pattern[0]['refOffset'] = -1.0
1099	Pattern[0]['refDelt'] = .001
1100	else:
1101	Pattern[0]['delOffset'] = .02
1102	Pattern[0]['refOffset'] = -1.0
1103	Pattern[0]['refDelt'] = .01
1104	newPlot = True
1105	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1106	if G2frame.Contour:
1107	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1108	elif Pattern[0]['Offset'][0] < 100.:
1109	Pattern[0]['Offset'][0] += 1.
1110	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1111	if G2frame.Contour:
1112	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1113	elif Pattern[0]['Offset'][0] > 0.:
1114	Pattern[0]['Offset'][0] -= 1.
1115	elif event.key == 'l' and not G2frame.SinglePlot:
1116	Pattern[0]['Offset'][1] -= 1.
1117	elif event.key == 'r' and not G2frame.SinglePlot:
1118	Pattern[0]['Offset'][1] += 1.
1119	elif event.key == 'o' and not G2frame.SinglePlot:
1120	G2frame.Cmax = 1.0
1121	Pattern[0]['Offset'] = [0,0]
1122	elif event.key == 'c' and 'PWDR' in plottype:
1123	newPlot = True
1124	if not G2frame.Contour:
1125	G2frame.SinglePlot = False
1126	Pattern[0]['Offset'] = [0.,0.]
1127	else:
1128	G2frame.SinglePlot = True
1129	G2frame.Contour = not G2frame.Contour
1130	elif event.key == 'q':
1131	if 'PWDR' in plottype:
1132	newPlot = True
1133	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1134	G2frame.plotStyle['dPlot'] = False
1135	elif 'SASD' in plottype:
1136	newPlot = True
1137	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1138	elif event.key == 't' and 'PWDR' in plottype:
1139	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1140	G2frame.plotStyle['qPlot'] = False
1141	newPlot = True
1142	elif event.key == 'm':
1143	G2frame.plotStyle['sqrtPlot'] = False
1144	G2frame.SinglePlot = not G2frame.SinglePlot
1145	newPlot = True
1146	elif event.key in ['+','=']:
1147	if G2frame.PickId:
1148	G2frame.PickId = False
1149	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1150	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1151	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1152	'mitchell','sinc','lanczos']
1153	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1154	if dlg.ShowModal() == wx.ID_OK:
1155	sel = dlg.GetSelection()
1156	G2frame.Interpolate = choice[sel]
1157	else:
1158	G2frame.Interpolate = 'nearest'
1159	dlg.Destroy()
1160	else:
1161	# print 'no binding for key',event.key
1162	#GSASIIpath.IPyBreak()
1163	return
1164	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1165
1166	def OnMotion(event):
1167	xpos = event.xdata
1168	if xpos: #avoid out of frame mouse position
1169	ypos = event.ydata
1170	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1171	try:
1172	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1173	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1174	q = xpos
1175	dsp = 2.*np.pi/q
1176	try:
1177	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1178	except ValueError: #avoid bad value in asin beyond upper limit
1179	pass
1180	elif 'SASD' in plottype:
1181	q = xpos
1182	dsp = 2.*np.pi/q
1183	elif G2frame.plotStyle['dPlot']:
1184	dsp = xpos
1185	q = 2.*np.pi/dsp
1186	xpos = G2lat.Dsp2pos(Parms,xpos)
1187	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1188	xpos = X[xpos]
1189	dsp = G2lat.Pos2dsp(Parms,xpos)
1190	q = 2.*np.pi/dsp
1191	else:
1192	dsp = G2lat.Pos2dsp(Parms,xpos)
1193	q = 2.*np.pi/dsp
1194	if G2frame.Contour: #PWDR only
1195	if 'C' in Parms['Type'][0]:
1196	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1197	else:
1198	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1199	else:
1200	if 'C' in Parms['Type'][0]:
1201	if 'PWDR' in plottype:
1202	if G2frame.plotStyle['sqrtPlot']:
1203	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1204	else:
1205	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1206	elif 'SASD' in plottype:
1207	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1208	else:
1209	if G2frame.plotStyle['sqrtPlot']:
1210	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1211	else:
1212	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1213	if G2frame.itemPicked:
1214	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1215	if G2frame.PickId:
1216	found = []
1217	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1218	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1219	'PWDR' in pickIdText:
1220	indx = -1
1221	if pickIdText in ['Index Peak List','Unit Cells List',]:
1222	indx = -2
1223	if len(G2frame.HKL):
1224	view = Page.toolbar._views.forward()[0][:2]
1225	wid = view[1]-view[0]
1226	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1227	if len(found):
1228	if len(found[0]) > 6: #SS reflections
1229	h,k,l,m = found[0][:4]
1230	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1231	else:
1232	h,k,l = found[0][:3]
1233	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1234	else:
1235	Page.canvas.SetToolTipString('')
1236
1237	except TypeError:
1238	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1239
1240	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1241	olderr = np.seterr(invalid='ignore')
1242
1243	def OnPick(event):
1244	'''Respond to an item being picked. This usually means that the item
1245	will be dragged with the mouse.
1246	'''
1247	def OnDragMarker(event):
1248	'''Respond to dragging of a plot Marker
1249	'''
1250	Page.canvas.restore_region(savedplot)
1251	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1252	Page.figure.gca().draw_artist(G2frame.itemPicked)
1253	Page.canvas.blit(Page.figure.gca().bbox)
1254
1255	def OnDragLine(event):
1256	'''Respond to dragging of a plot line
1257	'''
1258	Page.canvas.restore_region(savedplot)
1259	coords = G2frame.itemPicked.get_data()
1260	coords[0][0] = coords[0][1] = event.xdata
1261	coords = G2frame.itemPicked.set_data(coords)
1262	Page.figure.gca().draw_artist(G2frame.itemPicked)
1263	Page.canvas.blit(Page.figure.gca().bbox)
1264
1265	if G2frame.itemPicked is not None: return
1266	PatternId = G2frame.PatternId
1267	try:
1268	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1269	except TypeError:
1270	return
1271	PickId = G2frame.PickId
1272	pick = event.artist
1273	mouse = event.mouseevent
1274	xpos = pick.get_xdata()
1275	ypos = pick.get_ydata()
1276	ind = event.ind
1277	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1278	# convert from plot units
1279	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1280	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1281	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1282	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1283	if G2frame.plotStyle['sqrtPlot']:
1284	xy[1] = xy[1]**2
1285	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1286	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1287	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1288	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1289	data['peaks'].append(XY)
1290	data['sigDict'] = {} #now invalid
1291	G2pdG.UpdatePeakGrid(G2frame,data)
1292	PlotPatterns(G2frame,plotType=plottype)
1293	else: #picked a peak list line
1294	G2frame.itemPicked = pick
1295	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1296	if ind.all() != [0]: #picked a data point
1297	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1298	data = G2frame.PatternTree.GetItemPyData(LimitId)
1299	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1300	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1301	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1302	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1303	if G2frame.ifGetExclude:
1304	excl = [0,0]
1305	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1306	excl[1] = excl[0]+0.1
1307	data.append(excl)
1308	G2frame.ifGetExclude = False
1309	else:
1310	if mouse.button==1:
1311	data[1][0] = min(xy[0],data[1][1])
1312	if mouse.button==3:
1313	data[1][1] = max(xy[0],data[1][0])
1314	G2frame.PatternTree.SetItemPyData(LimitId,data)
1315	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1316	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1317	else: #picked a limit line
1318	# prepare to animate move of line
1319	G2frame.itemPicked = pick
1320	pick.set_linestyle(':') # set line as dotted
1321	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1322	Plot = Page.figure.gca()
1323	Page.canvas.draw() # refresh without dotted line & save bitmap
1324	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1325	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1326	pick.set_linestyle('--') # back to dashed
1327
1328	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1329	if ind.all() != [0]: #picked a data point
1330	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1331	data = G2frame.PatternTree.GetItemPyData(LimitId)
1332	if mouse.button==1:
1333	data[1][0] = min(xy[0],data[1][1])
1334	if mouse.button==3:
1335	data[1][1] = max(xy[0],data[1][0])
1336	G2frame.PatternTree.SetItemPyData(LimitId,data)
1337	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1338	else: #picked a limit line
1339	G2frame.itemPicked = pick
1340	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1341	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1342	):
1343	G2frame.itemPicked = pick
1344	pick = str(pick)
1345	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1346	# selected a fixed background point. Can move it or delete it.
1347	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1348	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1349	break
1350	# mode will be 'Add' or 'Move' or 'Del'
1351	if pick.get_marker() == 'D':
1352	# find the closest point
1353	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1354	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1355	G2frame.fixPtMarker = d2.index(min(d2))
1356	if mode == 'Move':
1357	# animate move of FixedBkg marker
1358	G2frame.itemPicked = pick
1359	pick.set_marker('\|') # change the point appearance
1360	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1361	Plot = Page.figure.gca()
1362	Page.canvas.draw() # refresh with changed point & save bitmap
1363	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1364	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1365	pick.set_marker('D') # put it back
1366	elif mode == 'Del':
1367	del backDict['FixedPoints'][G2frame.fixPtMarker]
1368	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1369	return
1370	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1371	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1372	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1373	if G2frame.cid is not None: # if there is a drag connection, delete it
1374	Page.canvas.mpl_disconnect(G2frame.cid)
1375	G2frame.cid = None
1376	if not G2frame.PickId:
1377	return
1378	PickId = G2frame.PickId # points to item in tree
1379	# GSASIIpath.IPyBreak()
1380	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1381	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1382	return
1383	# Background page, deal with fixed background points
1384	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1385	return
1386	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1387	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1388	try:
1389	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1390	except TypeError:
1391	return
1392	# unit conversions
1393	xy = [event.xdata,event.ydata]
1394	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1395	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1396	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1397	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1398	if G2frame.plotStyle['sqrtPlot']:
1399	xy[1] = xy[1]**2
1400	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1401	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1402	break
1403	if mode == 'Add':
1404	backDict['FixedPoints'].append(xy)
1405	Plot = Page.figure.gca()
1406	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1407	Page.canvas.draw()
1408	return
1409	elif G2frame.itemPicked is not None: # end of drag in move
1410	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1411	G2frame.itemPicked = None
1412	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1413	return
1414
1415	if G2frame.itemPicked is None: return
1416	if str(DifLine[0]) == str(G2frame.itemPicked):
1417	data = G2frame.PatternTree.GetItemPyData(PickId)
1418	ypos = event.ydata
1419	Pattern[0]['delOffset'] = -ypos/Ymax
1420	G2frame.itemPicked = None
1421	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1422	return
1423	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1424	xpos = event.xdata
1425	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1426	lines = []
1427	for line in G2frame.Lines:
1428	lines.append(line.get_xdata()[0])
1429	try:
1430	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1431	except ValueError:
1432	lineNo = -1
1433	if lineNo in [0,1] or lineNo in exclLines:
1434	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1435	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1436	id = lineNo/2+1
1437	id2 = lineNo%2
1438	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1439	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1440	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1441	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1442	else:
1443	limits[id][id2] = xpos
1444	if id > 1 and limits[id][0] > limits[id][1]:
1445	limits[id].reverse()
1446	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1447	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1448	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1449	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1450	elif lineNo > 1:
1451	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1452	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1453	if event.button == 3:
1454	del peaks['peaks'][lineNo-2]
1455	else:
1456	if G2frame.plotStyle['qPlot']:
1457	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1458	elif G2frame.plotStyle['dPlot']:
1459	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1460	else:
1461	peaks['peaks'][lineNo-2][0] = xpos
1462	peaks['sigDict'] = {} #no longer valid
1463	G2pdG.UpdatePeakGrid(G2frame,peaks)
1464	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1465	lines = []
1466	for line in G2frame.Lines:
1467	lines.append(line.get_xdata()[0])
1468	try:
1469	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1470	except ValueError:
1471	lineNo = -1
1472	if lineNo in [0,1]:
1473	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1474	data = G2frame.PatternTree.GetItemPyData(LimitId)
1475	data[1][lineNo] = xpos
1476	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1477	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1478	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1479	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1480	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1481	# GSASIIpath.IPyBreak()
1482	if Id:
1483	Phases = G2frame.PatternTree.GetItemPyData(Id)
1484	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1485	if 'line' not in pick: #avoid data points, etc.
1486	data = G2frame.PatternTree.GetItemPyData(PatternId)
1487	num = Phases.keys().index(pick)
1488	if num:
1489	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1490	else: #1st row of refl ticks
1491	data[0]['refOffset'] = event.ydata
1492	PlotPatterns(G2frame,plotType=plottype)
1493	G2frame.itemPicked = None
1494
1495	# beginning PlotPatterns execution
1496	try:
1497	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1498	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1499	Plot = Page.figure.gca() #get previous powder plot & get limits
1500	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1501	Page.figure.clf()
1502	Plot = Page.figure.gca() #get a fresh plot after clf()
1503	except ValueError:
1504	if plottype == 'SASD':
1505	G2frame.logPlot = True
1506	G2frame.ErrorBars = True
1507	newPlot = True
1508	G2frame.Cmax = 1.0
1509	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1510	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1511	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1512	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1513	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1514	Page.canvas.mpl_connect('pick_event', OnPick)
1515	Page.canvas.mpl_connect('button_release_event', OnRelease)
1516	Page.canvas.mpl_connect('button_press_event',OnPress)
1517	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1518	Page.SetFocus()
1519	G2frame.G2plotNB.status.DestroyChildren()
1520	if G2frame.Contour:
1521	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1522	'i: interpolation method','s: color scheme','c: contour off')
1523	else:
1524	if G2frame.logPlot:
1525	if 'PWDR' in plottype:
1526	if G2frame.SinglePlot:
1527	Page.Choice = (' key press','n: log(I) off',
1528	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1529	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1530	else:
1531	Page.Choice = (' key press','n: log(I) off',
1532	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1533	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1534	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1535	elif 'SASD' in plottype:
1536	if G2frame.SinglePlot:
1537	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1538	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1539	else:
1540	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1541	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1542	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1543	else:
1544	if 'PWDR' in plottype:
1545	if G2frame.SinglePlot:
1546	Page.Choice = (' key press',
1547	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1548	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1549	'w: toggle divide by sig','+: no selection')
1550	else:
1551	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1552	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1553	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1554	'w: toggle divide by sig','+: no selection')
1555	elif 'SASD' in plottype:
1556	if G2frame.SinglePlot:
1557	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1558	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1559	else:
1560	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1561	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1562	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1563	G2frame.cid = None
1564	Page.keyPress = OnPlotKeyPress
1565	PickId = G2frame.PickId
1566	PatternId = G2frame.PatternId
1567	colors=['b','g','r','c','m','k']
1568	Lines = []
1569	exclLines = []
1570	if G2frame.SinglePlot and PatternId:
1571	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1572	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1573	PlotList = [Pattern,]
1574	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1575	G2frame.PatternId, 'Instrument Parameters'))
1576	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1577	ParmList = [Parms,]
1578	SampleList = [Sample,]
1579	Title = Pattern[-1]
1580	else:
1581	Title = os.path.split(G2frame.GSASprojectfile)[1]
1582	PlotList = []
1583	ParmList = []
1584	SampleList = []
1585	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1586	while item:
1587	if plottype in G2frame.PatternTree.GetItemText(item):
1588	Pattern = G2frame.PatternTree.GetItemPyData(item)
1589	if len(Pattern) < 3: # put name on end if needed
1590	Pattern.append(G2frame.PatternTree.GetItemText(item))
1591	if 'Offset' not in Pattern[0]: #plot offset data
1592	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1593	PlotList.append(Pattern)
1594	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1595	item,'Instrument Parameters'))[0])
1596	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1597	item, 'Sample Parameters')))
1598	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1599	lenX = 0
1600	Ymax = None
1601	for Pattern in PlotList:
1602	xye = Pattern[1]
1603	if xye[1] is None: continue
1604	if Ymax is None: Ymax = max(xye[1])
1605	Ymax = max(Ymax,max(xye[1]))
1606	if Ymax is None: return # nothing to plot
1607	offsetX = Pattern[0]['Offset'][1]
1608	offsetY = Pattern[0]['Offset'][0]
1609	if G2frame.logPlot:
1610	Title = 'log('+Title+')'
1611	Plot.set_title(Title)
1612	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1613	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1614	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1615	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1616	else:
1617	if 'C' in ParmList[0]['Type'][0]:
1618	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1619	else:
1620	if G2frame.Contour:
1621	Plot.set_xlabel(r'Channel no.',fontsize=16)
1622	else:
1623	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1624	if G2frame.Weight:
1625	if 'PWDR' in plottype:
1626	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1627	elif 'SASD' in plottype:
1628	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1629	else:
1630	if 'C' in ParmList[0]['Type'][0]:
1631	if 'PWDR' in plottype:
1632	if G2frame.plotStyle['sqrtPlot']:
1633	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1634	else:
1635	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1636	elif 'SASD' in plottype:
1637	if G2frame.sqPlot:
1638	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1639	else:
1640	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1641	else:
1642	if G2frame.plotStyle['sqrtPlot']:
1643	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1644	else:
1645	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1646	if G2frame.Contour:
1647	ContourZ = []
1648	ContourY = []
1649	Nseq = 0
1650	for N,Pattern in enumerate(PlotList):
1651	Parms = ParmList[N]
1652	Sample = SampleList[N]
1653	if 'C' in Parms['Type'][0]:
1654	wave = G2mth.getWave(Parms)
1655	else:
1656	difC = Parms['difC'][1]
1657	ifpicked = False
1658	LimitId = 0
1659	if Pattern[1] is None: continue # skip over uncomputed simulations
1660	xye = ma.array(ma.getdata(Pattern[1]))
1661	Zero = Parms.get('Zero',[0.,0.])[1]
1662	if PickId:
1663	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1664	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1665	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1666	excls = limits[2:]
1667	for excl in excls:
1668	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1669	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1670	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1671	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1672	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1673	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1674	X = G2lat.Pos2dsp(Parms,xye[0])
1675	else:
1676	X = xye[0]
1677	if not lenX:
1678	lenX = len(X)
1679	if 'PWDR' in plottype:
1680	if G2frame.plotStyle['sqrtPlot']:
1681	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1682	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1683	np.seterr(invalid=olderr['invalid'])
1684	else:
1685	Y = xye[1]+offsetYNYmax/100.0
1686	elif 'SASD' in plottype:
1687	B = xye[5]
1688	if G2frame.sqPlot:
1689	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1690	else:
1691	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1692	if LimitId and ifpicked:
1693	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1694	lims = limits[1]
1695	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1696	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1697	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1698	lims = G2lat.Pos2dsp(Parms,lims)
1699	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1700	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1701	for i,item in enumerate(limits[2:]):
1702	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1703	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1704	exclLines += [2i+2,2i+3]
1705	if G2frame.Contour:
1706	if lenX == len(X):
1707	ContourY.append(N)
1708	ContourZ.append(Y)
1709	if 'C' in ParmList[0]['Type'][0]:
1710	ContourX = X
1711	else: #'T'OF
1712	ContourX = range(lenX)
1713	Nseq += 1
1714	Plot.set_ylabel('Data sequence',fontsize=12)
1715	else:
1716	if 'SASD' in plottype and G2frame.logPlot:
1717	X = (1.01)(offsetXN)
1718	else:
1719	X += offsetX.005N
1720	Xum = ma.getdata(X)
1721	DifLine = ['']
1722	if ifpicked:
1723	if G2frame.plotStyle['sqrtPlot']:
1724	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1725	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1726	np.seterr(invalid=olderr['invalid'])
1727	else:
1728	Z = xye[3]+offsetYNYmax/100.0
1729	if 'PWDR' in plottype:
1730	if G2frame.plotStyle['sqrtPlot']:
1731	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1732	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1733	np.seterr(invalid=olderr['invalid'])
1734	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1735	else:
1736	W = xye[4]+offsetYNYmax/100.0
1737	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1738	elif 'SASD' in plottype:
1739	if G2frame.sqPlot:
1740	W = xye[4]X*4
1741	Z = xye[3]X*4
1742	B = BX*4
1743	else:
1744	W = xye[4]
1745	if G2frame.SubBack:
1746	YB = Y-B
1747	ZB = Z
1748	else:
1749	YB = Y
1750	ZB = Z+B
1751	Plot.set_yscale("log",nonposy='mask')
1752	if np.any(W>0.):
1753	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1754	else:
1755	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1756	if G2frame.logPlot:
1757	if 'PWDR' in plottype:
1758	Plot.set_yscale("log",nonposy='mask')
1759	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1760	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1761	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1762	elif 'SASD' in plottype:
1763	Plot.set_xscale("log",nonposx='mask')
1764	Ibeg = np.searchsorted(X,limits[1][0])
1765	Ifin = np.searchsorted(X,limits[1][1])
1766	if G2frame.Weight:
1767	Plot.set_yscale("linear")
1768	DS = (YB-ZB)*np.sqrt(xye[2])
1769	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1770	Plot.axhline(0.,color=wx.BLACK)
1771	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1772	else:
1773	Plot.set_yscale("log",nonposy='mask')
1774	if G2frame.ErrorBars:
1775	if G2frame.sqPlot:
1776	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1777	ecolor=colors[N%6],picker=3.,clip_on=False)
1778	else:
1779	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1780	ecolor=colors[N%6],picker=3.,clip_on=False)
1781	else:
1782	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1783	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1784	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1785	elif G2frame.Weight and 'PWDR' in plottype:
1786	DY = xye[1]*np.sqrt(xye[2])
1787	Ymax = max(DY)
1788	DZ = xye[3]*np.sqrt(xye[2])
1789	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1790	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1791	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1792	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1793	Plot.axhline(0.,color=wx.BLACK)
1794	else:
1795	if G2frame.SubBack:
1796	if 'PWDR' in plottype:
1797	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1798	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1799	else:
1800	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1801	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1802	else:
1803	if 'PWDR' in plottype:
1804	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1805	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1806	else:
1807	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1808	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1809	if 'PWDR' in plottype:
1810	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1811	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1812	Plot.axhline(0.,color=wx.BLACK)
1813	Page.canvas.SetToolTipString('')
1814	if PickId:
1815	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1816	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1817	Page.canvas.SetToolTipString(tip)
1818	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1819	for item in data['peaks']:
1820	if G2frame.plotStyle['qPlot']:
1821	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1822	elif G2frame.plotStyle['dPlot']:
1823	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1824	else:
1825	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1826	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1827	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1828	Page.canvas.SetToolTipString(tip)
1829	data = G2frame.LimitsTable.GetData()
1830
1831	else: #not picked
1832	if G2frame.logPlot:
1833	if 'PWDR' in plottype:
1834	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1835	elif 'SASD' in plottype:
1836	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1837	else:
1838	if 'PWDR' in plottype:
1839	Plot.plot(X,Y,colors[N%6],picker=False)
1840	elif 'SASD' in plottype:
1841	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1842	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1843
1844	if G2frame.logPlot and 'PWDR' in plottype:
1845	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1846	if PickId and not G2frame.Contour:
1847	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1848	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1849	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1850	if not len(peaks): return # are there any peaks?
1851	for peak in peaks[0]:
1852	if peak[2]:
1853	if G2frame.plotStyle['qPlot']:
1854	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1855	if G2frame.plotStyle['dPlot']:
1856	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1857	else:
1858	Plot.axvline(peak[0],color='b')
1859	for hkl in G2frame.HKL:
1860	clr = 'r'
1861	if len(hkl) > 6 and hkl[3]:
1862	clr = 'g'
1863	if G2frame.plotStyle['qPlot']:
1864	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1865	if G2frame.plotStyle['dPlot']:
1866	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1867	else:
1868	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1869	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1870	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1871	refColors=['b','r','c','g','m','k']
1872	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1873	for pId,phase in enumerate(Phases):
1874	if 'list' in str(type(Phases[phase])):
1875	continue
1876	peaks = Phases[phase].get('RefList',[])
1877	if not len(peaks):
1878	continue
1879	if Phases[phase].get('Super',False):
1880	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1881	else:
1882	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1883	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1884	if G2frame.plotStyle['qPlot']:
1885	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1886	elif G2frame.plotStyle['dPlot']:
1887	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1888	else:
1889	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1890	if len(Phases):
1891	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1892	if handles:
1893	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1894
1895	if G2frame.Contour:
1896	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1897	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1898	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1899	Page.figure.colorbar(Img)
1900	else:
1901	G2frame.Lines = Lines
1902	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1903	# plot fixed background points
1904	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1905	try:
1906	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1907	except TypeError:
1908	Parms = None
1909	for x,y in backDict.get('FixedPoints',[]):
1910	# "normal" intensity modes only!
1911	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1912	break
1913	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1914	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1915	elif G2frame.plotStyle['sqrtPlot']:
1916	y = math.sqrt(y)
1917	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1918	if Parms:
1919	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1920	else:
1921	break
1922	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1923	if Parms:
1924	x = G2lat.Dsp2pos(Parms,x)
1925	else:
1926	break
1927	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1928	if not newPlot:
1929	Page.toolbar.push_current()
1930	Plot.set_xlim(G2frame.xylim[0])
1931	Plot.set_ylim(G2frame.xylim[1])
1932	# xylim = []
1933	Page.toolbar.push_current()
1934	Page.toolbar.draw()
1935	else:
1936	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1937	Page.canvas.draw()
1938	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1939	# and sqrt(-ve) in np.where usage
1940	# G2frame.Pwdr = True
1941
1942	################################################################################
1943	##### PlotDeltSig
1944	################################################################################
1945
1946	def PlotDeltSig(G2frame,kind):
1947	'needs a doc string'
1948	try:
1949	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1950	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1951	Page.figure.clf()
1952	Plot = Page.figure.gca() #get a fresh plot after clf()
1953	except ValueError:
1954	newPlot = True
1955	G2frame.Cmax = 1.0
1956	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1957	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1958	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1959	Page.Choice = None
1960	PatternId = G2frame.PatternId
1961	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1962	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1963	wtFactor = Pattern[0]['wtFactor']
1964	if kind == 'PWDR':
1965	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1966	xye = np.array(Pattern[1])
1967	xmin = np.searchsorted(xye[0],limits[0])
1968	xmax = np.searchsorted(xye[0],limits[1])
1969	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1970	elif kind == 'HKLF':
1971	refl = Pattern[1]['RefList']
1972	im = 0
1973	if Pattern[1]['Super']:
1974	im = 1
1975	DS = []
1976	for ref in refl:
1977	if ref[6+im] > 0.:
1978	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1979	Page.SetFocus()
1980	G2frame.G2plotNB.status.DestroyChildren()
1981	DS.sort()
1982	EDS = np.zeros_like(DS)
1983	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1984	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1985	T = np.sqrt(np.log(1.0/DX**2))
1986	top = 2.515517+0.802853T+0.010328T**2
1987	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1988	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1989	low1 = np.searchsorted(EDS,-1.)
1990	hi1 = np.searchsorted(EDS,1.)
1991	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1992	frac = 100.*(hi1-low1)/len(DS)
1993	G2frame.G2plotNB.status.SetStatusText( \
1994	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1995	Plot.set_title('Normal probability for '+Pattern[-1])
1996	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1997	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1998	Plot.plot(EDS,DS,'r+',label='result')
1999	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
2000	Plot.legend(loc='upper left')
2001	np.seterr(invalid='warn')
2002	Page.canvas.draw()
2003
2004	################################################################################
2005	##### PlotISFG
2006	################################################################################
2007
2008	def PlotISFG(G2frame,newPlot=False,type=''):
2009	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
2010	or multiple plots with waterfall and contour plots as options
2011	'''
2012	if not type:
2013	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
2014	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
2015	return
2016	superMinusOne = unichr(0xaf)+unichr(0xb9)
2017
2018	def OnPlotKeyPress(event):
2019	newPlot = False
2020	if event.key == 'u':
2021	if G2frame.Contour:
2022	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
2023	elif Pattern[0]['Offset'][0] < 100.:
2024	Pattern[0]['Offset'][0] += 1.
2025	elif event.key == 'd':
2026	if G2frame.Contour:
2027	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
2028	elif Pattern[0]['Offset'][0] > 0.:
2029	Pattern[0]['Offset'][0] -= 1.
2030	elif event.key == 'l':
2031	Pattern[0]['Offset'][1] -= 1.
2032	elif event.key == 'r':
2033	Pattern[0]['Offset'][1] += 1.
2034	elif event.key == 'o':
2035	Pattern[0]['Offset'] = [0,0]
2036	elif event.key == 'c':
2037	newPlot = True
2038	G2frame.Contour = not G2frame.Contour
2039	if not G2frame.Contour:
2040	G2frame.SinglePlot = False
2041	Pattern[0]['Offset'] = [0.,0.]
2042	elif event.key == 's':
2043	if G2frame.Contour:
2044	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2045	choice.sort()
2046	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2047	if dlg.ShowModal() == wx.ID_OK:
2048	sel = dlg.GetSelection()
2049	G2frame.ContourColor = choice[sel]
2050	else:
2051	G2frame.ContourColor = 'Paired'
2052	dlg.Destroy()
2053	else:
2054	G2frame.SinglePlot = not G2frame.SinglePlot
2055	elif event.key == 'i': #for smoothing contour plot
2056	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2057	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2058	'mitchell','sinc','lanczos']
2059	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2060	if dlg.ShowModal() == wx.ID_OK:
2061	sel = dlg.GetSelection()
2062	G2frame.Interpolate = choice[sel]
2063	else:
2064	G2frame.Interpolate = 'nearest'
2065	dlg.Destroy()
2066	elif event.key == 't' and not G2frame.Contour:
2067	G2frame.Legend = not G2frame.Legend
2068	PlotISFG(G2frame,newPlot=newPlot,type=type)
2069
2070	def OnKeyBox(event):
2071	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2072	event.key = cb.GetValue()[0]
2073	cb.SetValue(' key press')
2074	wx.CallAfter(OnPlotKeyPress,event)
2075	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2076
2077	def OnMotion(event):
2078	xpos = event.xdata
2079	if xpos: #avoid out of frame mouse position
2080	ypos = event.ydata
2081	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2082	try:
2083	if G2frame.Contour:
2084	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2085	else:
2086	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2087	except TypeError:
2088	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2089
2090	xylim = []
2091	try:
2092	plotNum = G2frame.G2plotNB.plotList.index(type)
2093	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2094	if not newPlot:
2095	Plot = Page.figure.gca() #get previous plot & get limits
2096	xylim = Plot.get_xlim(),Plot.get_ylim()
2097	Page.figure.clf()
2098	Plot = Page.figure.gca()
2099	except ValueError:
2100	newPlot = True
2101	G2frame.Cmax = 1.0
2102	Plot = G2frame.G2plotNB.addMpl(type).gca()
2103	plotNum = G2frame.G2plotNB.plotList.index(type)
2104	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2105	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2106	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2107
2108	Page.SetFocus()
2109	G2frame.G2plotNB.status.DestroyChildren()
2110	if G2frame.Contour:
2111	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2112	'i: interpolation method','s: color scheme','c: contour off')
2113	else:
2114	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2115	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2116	Page.keyPress = OnPlotKeyPress
2117	PatternId = G2frame.PatternId
2118	PickId = G2frame.PickId
2119	Plot.set_title(type)
2120	if type == 'G(R)':
2121	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2122	else:
2123	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2124	Plot.set_ylabel(r''+type,fontsize=14)
2125	colors=['b','g','r','c','m','k']
2126	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2127	Pattern = []
2128	if G2frame.SinglePlot:
2129	name = G2frame.PatternTree.GetItemText(PatternId)
2130	name = type+name[4:]
2131	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2132	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2133	if Pattern:
2134	Pattern.append(name)
2135	PlotList = [Pattern,]
2136	else:
2137	PlotList = []
2138	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2139	while item:
2140	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2141	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2142	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2143	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2144	if Pattern:
2145	Pattern.append(name)
2146	PlotList.append(Pattern)
2147	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2148	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2149	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2150	Xb = [0.,10.]
2151	Yb = [0.,-40.np.pinumbDen]
2152	Ymax = 0.01
2153	lenX = 0
2154	for Pattern in PlotList:
2155	try:
2156	xye = Pattern[1]
2157	except IndexError:
2158	return
2159	Ymax = max(Ymax,max(xye[1]))
2160	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2161	if G2frame.Contour:
2162	ContourZ = []
2163	ContourY = []
2164	Nseq = 0
2165	for N,Pattern in enumerate(PlotList):
2166	xye = Pattern[1]
2167	if PickId:
2168	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2169	X = xye[0]
2170	if not lenX:
2171	lenX = len(X)
2172	Y = xye[1]+offset*N
2173	if G2frame.Contour:
2174	if lenX == len(X):
2175	ContourY.append(N)
2176	ContourZ.append(Y)
2177	ContourX = X
2178	Nseq += 1
2179	Plot.set_ylabel('Data sequence',fontsize=12)
2180	else:
2181	X = xye[0]+Pattern[0]['Offset'][1].005N
2182	if ifpicked:
2183	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2184	Page.canvas.SetToolTipString('')
2185	else:
2186	if G2frame.Legend:
2187	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2188	else:
2189	Plot.plot(X,Y,colors[N%6],picker=False)
2190	if type == 'G(R)':
2191	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2192	elif type == 'F(Q)':
2193	Plot.axhline(0.,color=wx.BLACK)
2194	elif type == 'S(Q)':
2195	Plot.axhline(1.,color=wx.BLACK)
2196	if G2frame.Contour:
2197	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2198	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2199	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2200	Page.figure.colorbar(Img)
2201	elif G2frame.Legend:
2202	Plot.legend(loc='best')
2203	if not newPlot:
2204	Page.toolbar.push_current()
2205	Plot.set_xlim(xylim[0])
2206	Plot.set_ylim(xylim[1])
2207	xylim = []
2208	Page.toolbar.push_current()
2209	Page.toolbar.draw()
2210	else:
2211	Page.canvas.draw()
2212
2213	################################################################################
2214	##### PlotCalib
2215	################################################################################
2216
2217	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2218	'''plot of CW or TOF peak calibration
2219	'''
2220	def OnMotion(event):
2221	xpos = event.xdata
2222	if xpos: #avoid out of frame mouse position
2223	ypos = event.ydata
2224	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2225	try:
2226	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2227	except TypeError:
2228	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2229	found = []
2230	wid = 1
2231	view = Page.toolbar._views.forward()
2232	if view:
2233	view = view[0][:2]
2234	wid = view[1]-view[0]
2235	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2236	if len(found):
2237	pos = found[0][1]
2238	if 'C' in Inst['Type'][0]:
2239	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2240	else:
2241	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2242	else:
2243	Page.canvas.SetToolTipString('')
2244
2245	Title = 'Position calibration'
2246	try:
2247	plotNum = G2frame.G2plotNB.plotList.index(Title)
2248	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2249	if not newPlot:
2250	Plot = Page.figure.gca()
2251	xylim = Plot.get_xlim(),Plot.get_ylim()
2252	Page.figure.clf()
2253	Plot = Page.figure.gca()
2254	except ValueError:
2255	newPlot = True
2256	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2257	plotNum = G2frame.G2plotNB.plotList.index(Title)
2258	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2259	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2260
2261	Page.Choice = None
2262	Page.SetFocus()
2263	G2frame.G2plotNB.status.DestroyChildren()
2264	Plot.set_title(Title)
2265	Plot.set_xlabel(r'd-spacing',fontsize=14)
2266	if 'C' in Inst['Type'][0]:
2267	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2268	else:
2269	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2270	for ixy,xyw in enumerate(XY):
2271	if len(xyw) > 2:
2272	X,Y,W = xyw
2273	else:
2274	X,Y = xyw
2275	W = 0.
2276	Yc = G2lat.Dsp2pos(Inst,X)
2277	if 'C' in Inst['Type'][0]:
2278	Y = Y-Yc
2279	E = Sigs[ixy]
2280	bin = W/2.
2281	else:
2282	Y = (Y-Yc)/Yc
2283	E = Sigs[ixy]/Yc
2284	bin = W/(2.*Yc)
2285	if E:
2286	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2287	if ixy:
2288	Plot.plot(X,Y,'kx',picker=3)
2289	else:
2290	Plot.plot(X,Y,'kx',label='peak')
2291	if W:
2292	if ixy:
2293	Plot.plot(X,bin,'b+')
2294	else:
2295	Plot.plot(X,bin,'b+',label='bin width')
2296	Plot.plot(X,-bin,'b+')
2297	Plot.axhline(0.,color='r',linestyle='--')
2298	Plot.legend(loc='best')
2299	if not newPlot:
2300	Page.toolbar.push_current()
2301	Plot.set_xlim(xylim[0])
2302	Plot.set_ylim(xylim[1])
2303	# xylim = []
2304	Page.toolbar.push_current()
2305	Page.toolbar.draw()
2306	else:
2307	Page.canvas.draw()
2308
2309	################################################################################
2310	##### PlotXY
2311	################################################################################
2312
2313	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2314	'''simple plot of xy data, used for diagnostic purposes
2315	'''
2316	def OnMotion(event):
2317	xpos = event.xdata
2318	if xpos: #avoid out of frame mouse position
2319	ypos = event.ydata
2320	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2321	try:
2322	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2323	except TypeError:
2324	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2325
2326	try:
2327	plotNum = G2frame.G2plotNB.plotList.index(Title)
2328	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2329	if not newPlot:
2330	Plot = Page.figure.gca()
2331	xylim = Plot.get_xlim(),Plot.get_ylim()
2332	Page.figure.clf()
2333	Plot = Page.figure.gca()
2334	except ValueError:
2335	newPlot = True
2336	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2337	plotNum = G2frame.G2plotNB.plotList.index(Title)
2338	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2339	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2340
2341	Page.Choice = None
2342	Page.SetFocus()
2343	G2frame.G2plotNB.status.DestroyChildren()
2344	Plot.set_title(Title)
2345	if labelX:
2346	Plot.set_xlabel(r''+labelX,fontsize=14)
2347	else:
2348	Plot.set_xlabel(r'X',fontsize=14)
2349	if labelY:
2350	Plot.set_ylabel(r''+labelY,fontsize=14)
2351	else:
2352	Plot.set_ylabel(r'Y',fontsize=14)
2353	colors=['b','g','r','c','m','k']
2354	for ixy,xy in enumerate(XY):
2355	X,Y = xy
2356	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2357	if len(XY2):
2358	for ixy,xy in enumerate(XY2):
2359	X,Y = xy
2360	Plot.plot(X,Y,colors[ixy%6],picker=False)
2361	if not newPlot:
2362	Page.toolbar.push_current()
2363	Plot.set_xlim(xylim[0])
2364	Plot.set_ylim(xylim[1])
2365	xylim = []
2366	Page.toolbar.push_current()
2367	Page.toolbar.draw()
2368	else:
2369	Page.canvas.draw()
2370
2371	################################################################################
2372	##### PlotStrain
2373	################################################################################
2374
2375	def PlotStrain(G2frame,data,newPlot=False):
2376	'''plot of strain data, used for diagnostic purposes
2377	'''
2378	def OnMotion(event):
2379	xpos = event.xdata
2380	if xpos: #avoid out of frame mouse position
2381	ypos = event.ydata
2382	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2383	try:
2384	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2385	except TypeError:
2386	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2387
2388	try:
2389	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2390	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2391	if not newPlot:
2392	Plot = Page.figure.gca()
2393	xylim = Plot.get_xlim(),Plot.get_ylim()
2394	Page.figure.clf()
2395	Plot = Page.figure.gca()
2396	except ValueError:
2397	newPlot = True
2398	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2399	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2400	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2401	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2402
2403	Page.Choice = None
2404	Page.SetFocus()
2405	G2frame.G2plotNB.status.DestroyChildren()
2406	Plot.set_title('Strain')
2407	Plot.set_ylabel(r'd-spacing',fontsize=14)
2408	Plot.set_xlabel(r'Azimuth',fontsize=14)
2409	colors=['b','g','r','c','m','k']
2410	for N,item in enumerate(data['d-zero']):
2411	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2412	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2413	Y,X = np.array(item['ImtaCalc'])
2414	Plot.plot(X,Y,colors[N%6],picker=False)
2415	if not newPlot:
2416	Page.toolbar.push_current()
2417	Plot.set_xlim(xylim[0])
2418	Plot.set_ylim(xylim[1])
2419	xylim = []
2420	Page.toolbar.push_current()
2421	Page.toolbar.draw()
2422	else:
2423	Page.canvas.draw()
2424
2425	################################################################################
2426	##### PlotSASDSizeDist
2427	################################################################################
2428
2429	def PlotSASDSizeDist(G2frame):
2430
2431	def OnPageChanged(event):
2432	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2433	if 'Powder' in PlotText:
2434	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2435	elif 'Size' in PlotText:
2436	PlotSASDSizeDist(G2frame)
2437
2438	def OnMotion(event):
2439	xpos = event.xdata
2440	if xpos: #avoid out of frame mouse position
2441	ypos = event.ydata
2442	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2443	try:
2444	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2445	except TypeError:
2446	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2447
2448	try:
2449	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2450	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2451	Page.figure.clf()
2452	Plot = Page.figure.gca() #get a fresh plot after clf()
2453	except ValueError:
2454	newPlot = True
2455	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2456	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2457	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2458	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2459	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2460	Page.Choice = None
2461	Page.SetFocus()
2462	PatternId = G2frame.PatternId
2463	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2464	Bins,Dbins,BinMag = data['Size']['Distribution']
2465	Plot.set_title('Size Distribution')
2466	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2467	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2468	if data['Size']['logBins']:
2469	Plot.set_xscale("log",nonposy='mask')
2470	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2471	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2472	if 'Size Calc' in data:
2473	Rbins,Dist = data['Size Calc']
2474	for i in range(len(Rbins)):
2475	if len(Rbins[i]):
2476	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2477	Page.canvas.draw()
2478
2479	################################################################################
2480	##### PlotPowderLines
2481	################################################################################
2482
2483	def PlotPowderLines(G2frame):
2484	''' plotting of powder lines (i.e. no powder pattern) as sticks
2485	'''
2486
2487	def OnMotion(event):
2488	xpos = event.xdata
2489	if xpos: #avoid out of frame mouse position
2490	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2491	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2492	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2493	found = []
2494	if len(G2frame.HKL):
2495	view = Page.toolbar._views.forward()[0][:2]
2496	wid = view[1]-view[0]
2497	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2498	if len(found):
2499	h,k,l = found[0][:3]
2500	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2501	else:
2502	Page.canvas.SetToolTipString('')
2503
2504	try:
2505	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2506	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2507	Page.figure.clf()
2508	Plot = Page.figure.gca()
2509	except ValueError:
2510	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2511	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2512	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2513	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2514
2515	Page.Choice = None
2516	Page.SetFocus()
2517	Plot.set_title('Powder Pattern Lines')
2518	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2519	PickId = G2frame.PickId
2520	PatternId = G2frame.PatternId
2521	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2522	for peak in peaks:
2523	Plot.axvline(peak[0],color='b')
2524	for hkl in G2frame.HKL:
2525	Plot.axvline(hkl[-2],color='r',dashes=(5,5))
2526	xmin = peaks[0][0]
2527	xmax = peaks[-1][0]
2528	delt = xmax-xmin
2529	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2530	Plot.set_xlim(xlim)
2531	Page.canvas.draw()
2532	Page.toolbar.push_current()
2533
2534	################################################################################
2535	##### PlotPeakWidths
2536	################################################################################
2537
2538	def PlotPeakWidths(G2frame):
2539	''' Plotting of instrument broadening terms as function of 2-theta
2540	Seen when "Instrument Parameters" chosen from powder pattern data tree
2541	'''
2542	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2543	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2544	# 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.)
2545	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2546	PatternId = G2frame.PatternId
2547	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2548	if limitID:
2549	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2550	else:
2551	return
2552	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2553	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2554	if 'PKS' in Parms['Type'][0]:
2555	return
2556	elif 'T' in Parms['Type'][0]:
2557	difC = Parms['difC'][0]
2558	else:
2559	lam = G2mth.getWave(Parms)
2560	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2561	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2562	except TypeError:
2563	print "Your peak list needs reformatting...",
2564	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2565	G2frame.PatternTree.SelectItem(item)
2566	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2567	G2frame.PatternTree.SelectItem(item)
2568	print "done"
2569	return
2570	try:
2571	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2572	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2573	Page.figure.clf()
2574	Plot = Page.figure.gca()
2575	except ValueError:
2576	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2577	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2578	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2579	Page.Choice = None
2580	Page.SetFocus()
2581
2582	Page.canvas.SetToolTipString('')
2583	colors=['b','g','r','c','m','k']
2584	X = []
2585	Y = []
2586	Z = []
2587	W = []
2588	if 'C' in Parms['Type'][0]:
2589	Plot.set_title('Instrument and sample peak widths')
2590	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2591	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2592	try:
2593	Xmin,Xmax = limits[1]
2594	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2595	Q = 4.np.pinpsind(X/2.)/lam
2596	Z = np.ones_like(X)
2597	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2598	s = 1.17741np.sqrt(data[4])np.pi/18000.
2599	g = data[6]*np.pi/18000.
2600	G = G2pwd.getgamFW(g,s)
2601	Y = s/nptand(X/2.)
2602	Z = g/nptand(X/2.)
2603	W = G/nptand(X/2.)
2604	Plot.plot(Q,Y,color='r',label='Gaussian')
2605	Plot.plot(Q,Z,color='g',label='Lorentzian')
2606	Plot.plot(Q,W,color='b',label='G+L')
2607
2608	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2609	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2610	gf = fit[6]*np.pi/18000.
2611	Gf = G2pwd.getgamFW(gf,sf)
2612	Yf = sf/nptand(X/2.)
2613	Zf = gf/nptand(X/2.)
2614	Wf = Gf/nptand(X/2.)
2615	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2616	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2617	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2618
2619	X = []
2620	Y = []
2621	Z = []
2622	W = []
2623	V = []
2624	for peak in peaks:
2625	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2626	try:
2627	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2628	except ValueError:
2629	s = 0.01
2630	g = peak[6]*math.pi/18000.
2631	G = G2pwd.getgamFW(g,s)
2632	Y.append(s/tand(peak[0]/2.))
2633	Z.append(g/tand(peak[0]/2.))
2634	W.append(G/tand(peak[0]/2.))
2635	if len(peaks):
2636	Plot.plot(X,Y,'+',color='r',label='G peak')
2637	Plot.plot(X,Z,'+',color='g',label='L peak')
2638	Plot.plot(X,W,'+',color='b',label='G+L peak')
2639	Plot.legend(loc='best')
2640	Page.canvas.draw()
2641	except ValueError:
2642	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2643	'%.3f'%(2*theta)
2644	G2frame.G2plotNB.Delete('Peak Widths')
2645	else: #'T'OF
2646	Plot.set_title('Instrument and sample peak coefficients')
2647	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2648	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2649	Xmin,Xmax = limits[1]
2650	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2651	Z = np.ones_like(T)
2652	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2653	ds = T/difC
2654	Q = 2.*np.pi/ds
2655	A = data[4]
2656	B = data[6]
2657	S = 1.17741*np.sqrt(data[8])/T
2658	G = data[10]/T
2659	Plot.plot(Q,A,color='r',label='Alpha')
2660	Plot.plot(Q,B,color='g',label='Beta')
2661	Plot.plot(Q,S,color='b',label='Gaussian')
2662	Plot.plot(Q,G,color='m',label='Lorentzian')
2663
2664	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2665	ds = T/difC
2666	Q = 2.*np.pi/ds
2667	Af = fit[4]
2668	Bf = fit[6]
2669	Sf = 1.17741*np.sqrt(fit[8])/T
2670	Gf = fit[10]/T
2671	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2672	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2673	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2674	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2675
2676	T = []
2677	A = []
2678	B = []
2679	S = []
2680	G = []
2681	W = []
2682	Q = []
2683	V = []
2684	for peak in peaks:
2685	T.append(peak[0])
2686	A.append(peak[4])
2687	B.append(peak[6])
2688	Q.append(2.np.pidifC/peak[0])
2689	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2690	G.append(peak[10]/peak[0])
2691
2692
2693	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2694	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2695	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2696	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2697	Plot.legend(loc='best')
2698	Page.canvas.draw()
2699
2700
2701	################################################################################
2702	##### PlotSizeStrainPO
2703	################################################################################
2704
2705	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2706	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2707	'''
2708
2709	PatternId = G2frame.PatternId
2710	generalData = data['General']
2711	SGData = generalData['SGData']
2712	SGLaue = SGData['SGLaue']
2713	if Start: #initialize the spherical harmonics qlmn arrays
2714	ptx.pyqlmninit()
2715	Start = False
2716	# MuStrKeys = G2spc.MustrainNames(SGData)
2717	cell = generalData['Cell'][1:]
2718	A,B = G2lat.cell2AB(cell[:6])
2719	Vol = cell[6]
2720	useList = data['Histograms']
2721	phase = generalData['Name']
2722	plotType = generalData['Data plot type']
2723	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2724	for ptype in plotDict:
2725	G2frame.G2plotNB.Delete(ptype)
2726	if plotType in ['None'] or not useList:
2727	return
2728	if hist == '':
2729	hist = useList.keys()[0]
2730	numPlots = len(useList)
2731
2732	try:
2733	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2734	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2735	Page.figure.clf()
2736	Plot = Page.figure.gca()
2737	if not Page.IsShown():
2738	Page.Show()
2739	except ValueError:
2740	if plotType in ['Mustrain','Size']:
2741	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2742	else:
2743	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2744	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2745	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2746	Page.Choice = None
2747	G2frame.G2plotNB.status.SetStatusText('',1)
2748
2749	PHI = np.linspace(0.,360.,30,True)
2750	PSI = np.linspace(0.,180.,30,True)
2751	X = np.outer(npsind(PHI),npsind(PSI))
2752	Y = np.outer(npcosd(PHI),npsind(PSI))
2753	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2754	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2755	coeff = useList[hist][plotDict[plotType]]
2756	except KeyError:
2757	return
2758	if plotType in ['Mustrain','Size']:
2759	if coeff[0] == 'isotropic':
2760	X *= coeff[1][0]
2761	Y *= coeff[1][0]
2762	Z *= coeff[1][0]
2763	elif coeff[0] == 'uniaxial':
2764
2765	def uniaxCalc(xyz,iso,aniso,axes):
2766	Z = np.array(axes)
2767	cp = abs(np.dot(xyz,Z))
2768	sp = np.sqrt(1.-cp**2)
2769	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2770	return R*xyz
2771
2772	iso,aniso = coeff[1][:2]
2773	axes = np.inner(A,np.array(coeff[3]))
2774	axes /= nl.norm(axes)
2775	Shkl = np.array(coeff[1])
2776	XYZ = np.dstack((X,Y,Z))
2777	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2778	X,Y,Z = np.dsplit(XYZ,3)
2779	X = X[:,:,0]
2780	Y = Y[:,:,0]
2781	Z = Z[:,:,0]
2782
2783	elif coeff[0] == 'ellipsoidal':
2784
2785	def ellipseCalc(xyz,E,R):
2786	XYZ = xyz*E.T
2787	return np.inner(XYZ.T,R)
2788
2789	S6 = coeff[4]
2790	Sij = G2lat.U6toUij(S6)
2791	E,R = nl.eigh(Sij)
2792	XYZ = np.dstack((X,Y,Z))
2793	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2794	X,Y,Z = np.dsplit(XYZ,3)
2795	X = X[:,:,0]
2796	Y = Y[:,:,0]
2797	Z = Z[:,:,0]
2798
2799	elif coeff[0] == 'generalized':
2800
2801	def genMustrain(xyz,SGData,A,Shkl):
2802	uvw = np.inner(A.T,xyz)
2803	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2804	Sum = np.sum(np.multiply(Shkl,Strm))
2805	Sum = np.where(Sum > 0.01,Sum,0.01)
2806	Sum = np.sqrt(Sum)
2807	return Sum*xyz
2808
2809	Shkl = np.array(coeff[4])
2810	if np.any(Shkl):
2811	XYZ = np.dstack((X,Y,Z))
2812	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2813	X,Y,Z = np.dsplit(XYZ,3)
2814	X = X[:,:,0]
2815	Y = Y[:,:,0]
2816	Z = Z[:,:,0]
2817
2818	if np.any(X) and np.any(Y) and np.any(Z):
2819	errFlags = np.seterr(all='ignore')
2820	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2821	np.seterr(all='ignore')
2822	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2823	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2824	Plot.set_xlim3d(XYZlim)
2825	Plot.set_ylim3d(XYZlim)
2826	Plot.set_zlim3d(XYZlim)
2827	Plot.set_aspect('equal')
2828	if plotType == 'Size':
2829	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2830	Plot.set_xlabel(r'X, $\mu$m')
2831	Plot.set_ylabel(r'Y, $\mu$m')
2832	Plot.set_zlabel(r'Z, $\mu$m')
2833	else:
2834	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2835	Plot.set_xlabel(r'X, $\mu$strain')
2836	Plot.set_ylabel(r'Y, $\mu$strain')
2837	Plot.set_zlabel(r'Z, $\mu$strain')
2838	else:
2839	h,k,l = generalData['POhkl']
2840	if coeff[0] == 'MD':
2841	print 'March-Dollase preferred orientation plot'
2842
2843	else:
2844	PH = np.array(generalData['POhkl'])
2845	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2846	SHCoef = {}
2847	for item in coeff[5]:
2848	L,N = eval(item.strip('C'))
2849	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2850	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2851	X = np.linspace(0,90.0,26)
2852	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2853	Plot.plot(X,Y,color='k',label=str(PH))
2854	Plot.legend(loc='best')
2855	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2856	Plot.set_xlabel(r'$\psi$',fontsize=16)
2857	Plot.set_ylabel('MRD',fontsize=14)
2858	Page.canvas.draw()
2859
2860	################################################################################
2861	##### PlotTexture
2862	################################################################################
2863
2864	def PlotTexture(G2frame,data,Start=False):
2865	'''Pole figure, inverse pole figure plotting.
2866	dict generalData contains all phase info needed which is in data
2867	'''
2868
2869	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2870	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2871	PatternId = G2frame.PatternId
2872	generalData = data['General']
2873	SGData = generalData['SGData']
2874	pName = generalData['Name']
2875	textureData = generalData['SH Texture']
2876	G2frame.G2plotNB.Delete('Texture')
2877	if not textureData['Order']:
2878	return #no plot!!
2879	SHData = generalData['SH Texture']
2880	SHCoef = SHData['SH Coeff'][1]
2881	cell = generalData['Cell'][1:7]
2882	Amat,Bmat = G2lat.cell2AB(cell)
2883	sq2 = 1.0/math.sqrt(2.0)
2884
2885	def rp2xyz(r,p):
2886	z = npcosd(r)
2887	xy = np.sqrt(1.-z**2)
2888	return xynpsind(p),xynpcosd(p),z
2889
2890	def OnMotion(event):
2891	SHData = data['General']['SH Texture']
2892	if event.xdata and event.ydata: #avoid out of frame errors
2893	xpos = event.xdata
2894	ypos = event.ydata
2895	if 'Inverse' in SHData['PlotType']:
2896	r = xpos2+ypos2
2897	if r <= 1.0:
2898	if 'equal' in G2frame.Projection:
2899	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2900	else:
2901	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2902	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2903	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2904	y,x,z = list(xyz/np.max(np.abs(xyz)))
2905
2906	G2frame.G2plotNB.status.SetFields(['',
2907	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2908
2909	elif 'Axial' in SHData['PlotType']:
2910	pass
2911
2912	else: #ordinary pole figure
2913	z = xpos2+ypos2
2914	if z <= 1.0:
2915	z = np.sqrt(z)
2916	if 'equal' in G2frame.Projection:
2917	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2918	else:
2919	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2920	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2921	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2922
2923	try:
2924	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2925	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2926	Page.figure.clf()
2927	Plot = Page.figure.gca()
2928	if not Page.IsShown():
2929	Page.Show()
2930	except ValueError:
2931	if '3D' in SHData['PlotType']:
2932	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2933	else:
2934	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2935	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2936	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2937	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2938
2939	Page.Choice = None
2940	Page.SetFocus()
2941	G2frame.G2plotNB.status.SetFields(['',''])
2942	PH = np.array(SHData['PFhkl'])
2943	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2944	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2945	if not np.any(ODFln):
2946	return
2947	PX = np.array(SHData['PFxyz'])
2948	gam = atan2d(PX[0],PX[1])
2949	xy = math.sqrt(PX[0]2+PX[1]2)
2950	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2951	psi = asind(xy/xyz)
2952	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2953	if 'Axial' in SHData['PlotType']:
2954	X = np.linspace(0,90.0,26)
2955	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2956	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2957	Plot.legend(loc='best')
2958	h,k,l = SHData['PFhkl']
2959	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2960	Plot.set_xlabel(r'$\psi$',fontsize=16)
2961	Plot.set_ylabel('MRD',fontsize=14)
2962
2963	else:
2964	npts = 201
2965	if 'Inverse' in SHData['PlotType']:
2966	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2967	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2968	if 'equal' in G2frame.Projection:
2969	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2970	else:
2971	R = np.where(R <= 1.,2.*npatand(R),0.0)
2972	Z = np.zeros_like(R)
2973	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2974	Z = np.reshape(Z,(npts,npts))
2975	try:
2976	CS = Plot.contour(Y,X,Z,aspect='equal')
2977	Plot.clabel(CS,fontsize=9,inline=1)
2978	except ValueError:
2979	pass
2980	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2981	Page.figure.colorbar(Img)
2982	x,y,z = SHData['PFxyz']
2983	Plot.axis('off')
2984	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2985	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2986
2987	elif '3D' in SHData['PlotType']:
2988	PSI,GAM = np.mgrid[0:31,0:31]
2989	PSI = PSI.flatten()*6.
2990	GAM = GAM.flatten()*12.
2991	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2992	GAM = np.linspace(0.,360.,31,True)
2993	PSI = np.linspace(0.,180.,31,True)
2994	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2995	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2996	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2997	h,k,l = SHData['PFhkl']
2998
2999	if np.any(X) and np.any(Y) and np.any(Z):
3000	errFlags = np.seterr(all='ignore')
3001	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
3002	np.seterr(all='ignore')
3003	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
3004	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
3005	Plot.set_xlim3d(XYZlim)
3006	Plot.set_ylim3d(XYZlim)
3007	Plot.set_zlim3d(XYZlim)
3008	Plot.set_aspect('equal')
3009	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
3010	Plot.set_xlabel(r'X, MRD')
3011	Plot.set_ylabel(r'Y, MRD')
3012	Plot.set_zlabel(r'Z, MRD')
3013	else:
3014	PFproj = textureData.get('PFproj','XY')
3015	PRrev = textureData.get('PFrev',False)
3016	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3017	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3018	if 'equal' in G2frame.Projection:
3019	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3020	else:
3021	R = np.where(R <= 1.,2.*npatand(R),0.0)
3022	Z = np.zeros_like(R)
3023	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
3024	Z = np.reshape(Z,(npts,npts))
3025	try:
3026	CS = Plot.contour(Y,X,Z,aspect='equal')
3027	Plot.clabel(CS,fontsize=9,inline=1)
3028	except ValueError:
3029	pass
3030	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3031	Page.figure.colorbar(Img)
3032	h,k,l = SHData['PFhkl']
3033	Plot.axis('off')
3034	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
3035	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3036	Page.canvas.draw()
3037
3038	################################################################################
3039	##### Plot Modulation
3040	################################################################################
3041
3042	def ModulationPlot(G2frame,data,atom,ax,off=0):
3043	global Off,Atom,Ax,Slab,Off
3044	Off = off
3045	Atom = atom
3046	Ax = ax
3047
3048	def OnMotion(event):
3049	xpos = event.xdata
3050	if xpos: #avoid out of frame mouse position
3051	ypos = event.ydata
3052	ix = int(round(xpos*10))
3053	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3054	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3055	try:
3056	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3057	# GSASIIpath.IPyBreak()
3058	except (TypeError,IndexError):
3059	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3060
3061	def OnPlotKeyPress(event):
3062	global Off,Atom,Ax
3063	newPlot = False
3064	if event.key == '0':
3065	Off = 0
3066	elif event.key in ['+','=']:
3067	Off += 1
3068	elif event.key == '-':
3069	Off -= 1
3070	elif event.key in ['l','r',] and mapData['Flip']:
3071	roll = 1
3072	if event.key == 'l':
3073	roll = -1
3074	rho = Map['rho']
3075	Map['rho'] = np.roll(rho,roll,axis=3)
3076	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3077
3078	try:
3079	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3080	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3081	Page.figure.clf()
3082	Plot = Page.figure.gca()
3083	if not Page.IsShown():
3084	Page.Show()
3085	except ValueError:
3086	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3087	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3088	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3089	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3090	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3091
3092	Page.SetFocus()
3093	General = data['General']
3094	cx,ct,cs,cia = General['AtomPtrs']
3095	mapData = General['Map']
3096	if mapData['Flip']:
3097	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3098	else:
3099	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3100	Page.keyPress = OnPlotKeyPress
3101	Map = General['4DmapData']
3102	MapType = mapData['MapType']
3103	rhoSize = np.array(Map['rho'].shape)
3104	atxyz = np.array(atom[cx:cx+3])
3105	waveType = atom[-1]['SS1']['waveType']
3106	Spos = atom[-1]['SS1']['Spos']
3107	tau = np.linspace(0.,2.,101)
3108	wave = np.zeros((3,101))
3109	if len(Spos):
3110	scof = []
3111	ccof = []
3112	for i,spos in enumerate(Spos):
3113	if waveType in ['ZigZag','Block'] and not i:
3114	Tminmax = spos[0][:2]
3115	XYZmax = np.array(spos[0][2:])
3116	if waveType == 'Block':
3117	wave = G2mth.posBlock(tau,Tminmax,XYZmax).T
3118	elif waveType == 'ZigZag':
3119	wave = G2mth.posZigZag(tau,Tminmax,XYZmax).T
3120	else:
3121	scof.append(spos[0][:3])
3122	ccof.append(spos[0][3:])
3123	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof),1)
3124	if mapData['Flip']:
3125	Title = 'Charge flip'
3126	else:
3127	Title = MapType
3128	Title += ' map for atom '+atom[0]+ \
3129	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3130	ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
3131	ix += (rhoSize[:3]/2)
3132	ix = ix%rhoSize[:3]
3133	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3134	ix = rhoSize[:3]/2
3135	ib = 4
3136	hdx = [2,2,2] #this needs to be something for an offset correction on atom positions
3137	if Ax == 'x':
3138	Doff = (hdx[0]+Off)*.005
3139	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3140	Plot.plot(tau,wave[0])
3141	elif Ax == 'y':
3142	Doff = (hdx[1]+Off)*.005
3143	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3144	Plot.plot(tau,wave[1])
3145	elif Ax == 'z':
3146	Doff = (hdx[2]+Off)*.005
3147	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3148	Plot.plot(tau,wave[2])
3149	Plot.set_title(Title)
3150	Plot.set_xlabel('t')
3151	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3152	Slab = np.hstack((slab,slab,slab))
3153	acolor = mpl.cm.get_cmap('RdYlGn')
3154	if 'delt' in MapType:
3155	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff),cmap=acolor)
3156	else:
3157	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff))
3158	Plot.set_ylim([-0.25,0.25])
3159	Page.canvas.draw()
3160
3161	################################################################################
3162	##### PlotCovariance
3163	################################################################################
3164
3165	def PlotCovariance(G2frame,Data):
3166	'needs a doc string'
3167	if not Data:
3168	print 'No covariance matrix available'
3169	return
3170	varyList = Data['varyList']
3171	values = Data['variables']
3172	Xmax = len(varyList)
3173	covMatrix = Data['covMatrix']
3174	sig = np.sqrt(np.diag(covMatrix))
3175	xvar = np.outer(sig,np.ones_like(sig))
3176	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3177	title = ' for\n'+Data['title']
3178	newAtomDict = Data.get('newAtomDict',{})
3179	G2frame.G2plotNB.Delete('Covariance')
3180
3181
3182	def OnPlotKeyPress(event):
3183	newPlot = False
3184	if event.key == 's':
3185	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3186	choice.sort()
3187	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3188	if dlg.ShowModal() == wx.ID_OK:
3189	sel = dlg.GetSelection()
3190	G2frame.VcovColor = choice[sel]
3191	else:
3192	G2frame.VcovColor = 'RdYlGn'
3193	dlg.Destroy()
3194	PlotCovariance(G2frame,Data)
3195
3196	def OnMotion(event):
3197	if event.button:
3198	ytics = imgAx.get_yticks()
3199	ytics = np.where(ytics<len(varyList),ytics,-1)
3200	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3201	imgAx.set_yticklabels(ylabs)
3202	if event.xdata and event.ydata: #avoid out of frame errors
3203	xpos = int(event.xdata+.5)
3204	ypos = int(event.ydata+.5)
3205	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3206	if xpos == ypos:
3207	value = values[xpos]
3208	name = varyList[xpos]
3209	if varyList[xpos] in newAtomDict:
3210	name,value = newAtomDict[name]
3211	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3212	else:
3213	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3214	Page.canvas.SetToolTipString(msg)
3215	G2frame.G2plotNB.status.SetFields(['',msg])
3216
3217	try:
3218	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3219	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3220	Page.figure.clf()
3221	Plot = Page.figure.gca()
3222	if not Page.IsShown():
3223	Page.Show()
3224	except ValueError:
3225	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3226	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3227	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3228	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3229	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3230	Page.Choice = ['s: to change colors']
3231	Page.keyPress = OnPlotKeyPress
3232	Page.SetFocus()
3233	G2frame.G2plotNB.status.SetFields(['',''])
3234	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3235	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3236	vmin=-1.,vmax=1.)
3237	imgAx = Img.get_axes()
3238	ytics = imgAx.get_yticks()
3239	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3240	imgAx.set_yticklabels(ylabs)
3241	colorBar = Page.figure.colorbar(Img)
3242	Plot.set_title('V-Cov matrix'+title)
3243	Plot.set_xlabel('Variable number')
3244	Plot.set_ylabel('Variable name')
3245	Page.canvas.draw()
3246
3247	################################################################################
3248	##### PlotTorsion
3249	################################################################################
3250
3251	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3252	'needs a doc string'
3253
3254	global names
3255	names = Names
3256	sum = np.sum(Torsion)
3257	torsion = np.log(2*Torsion+1.)/sum
3258	tMin = np.min(torsion)
3259	tMax = np.max(torsion)
3260	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3261	X = np.linspace(0.,360.,num=45)
3262
3263	def OnPick(event):
3264	ind = event.ind[0]
3265	msg = 'atoms:'+names[ind]
3266	Page.canvas.SetToolTipString(msg)
3267	try:
3268	page = G2frame.dataDisplay.GetSelection()
3269	except:
3270	return
3271	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3272	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3273	torGrid.ClearSelection()
3274	for row in range(torGrid.GetNumberRows()):
3275	if names[ind] in torGrid.GetCellValue(row,0):
3276	torGrid.SelectRow(row)
3277	torGrid.ForceRefresh()
3278
3279	def OnMotion(event):
3280	if event.xdata and event.ydata: #avoid out of frame errors
3281	xpos = event.xdata
3282	ypos = event.ydata
3283	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3284	Page.canvas.SetToolTipString(msg)
3285
3286	try:
3287	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3288	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3289	Page.figure.clf()
3290	Plot = Page.figure.gca()
3291	if not Page.IsShown():
3292	Page.Show()
3293	except ValueError:
3294	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3295	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3296	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3297	Page.canvas.mpl_connect('pick_event', OnPick)
3298	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3299
3300	Page.SetFocus()
3301	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3302	Plot.plot(X,torsion,'b+')
3303	if len(Coeff):
3304	X2 = np.linspace(0.,360.,45)
3305	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3306	Plot.plot(X2,Y2,'r')
3307	if len(Angles):
3308	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3309	Plot.plot(Angles,Eval,'ro',picker=5)
3310	Plot.set_xlim((0.,360.))
3311	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3312	Plot.set_xlabel('angle',fontsize=16)
3313	Plot.set_ylabel('Energy',fontsize=16)
3314	Page.canvas.draw()
3315
3316	################################################################################
3317	##### PlotRama
3318	################################################################################
3319
3320	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3321	'needs a doc string'
3322
3323	global names
3324	names = Names
3325	rama = np.log(2*Rama+1.)
3326	ramaMax = np.max(rama)
3327	rama = np.reshape(rama,(45,45))
3328	global Phi,Psi
3329	Phi = []
3330	Psi = []
3331
3332	def OnPlotKeyPress(event):
3333	newPlot = False
3334	if event.key == 's':
3335	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3336	choice.sort()
3337	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3338	if dlg.ShowModal() == wx.ID_OK:
3339	sel = dlg.GetSelection()
3340	G2frame.RamaColor = choice[sel]
3341	else:
3342	G2frame.RamaColor = 'RdYlGn'
3343	dlg.Destroy()
3344	PlotRama(G2frame,phaseName,Rama)
3345
3346	def OnPick(event):
3347	ind = event.ind[0]
3348	msg = 'atoms:'+names[ind]
3349	Page.canvas.SetToolTipString(msg)
3350	try:
3351	page = G2frame.dataDisplay.GetSelection()
3352	except:
3353	return
3354	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3355	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3356	ramaGrid.ClearSelection()
3357	for row in range(ramaGrid.GetNumberRows()):
3358	if names[ind] in ramaGrid.GetCellValue(row,0):
3359	ramaGrid.SelectRow(row)
3360	ramaGrid.ForceRefresh()
3361
3362	def OnMotion(event):
3363	if event.xdata and event.ydata: #avoid out of frame errors
3364	xpos = event.xdata
3365	ypos = event.ydata
3366	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3367	Page.canvas.SetToolTipString(msg)
3368
3369	try:
3370	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3371	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3372	Page.figure.clf()
3373	Plot = Page.figure.gca()
3374	if not Page.IsShown():
3375	Page.Show()
3376	except ValueError:
3377	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3378	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3379	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3380	Page.canvas.mpl_connect('pick_event', OnPick)
3381	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3382	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3383
3384	Page.Choice = ['s: to change colors']
3385	Page.keyPress = OnPlotKeyPress
3386	Page.SetFocus()
3387	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3388	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3389	if RamaName == 'All' or '-1' in RamaName:
3390	if len(Coeff):
3391	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3392	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3393	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3394	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3395	extent=[-180,180,-180,180],origin='lower')
3396	if len(PhiPsi):
3397	Phi,Psi = PhiPsi.T
3398	Phi = np.where(Phi>180.,Phi-360.,Phi)
3399	Psi = np.where(Psi>180.,Psi-360.,Psi)
3400	Plot.plot(Phi,Psi,'ro',picker=5)
3401	Plot.set_xlim((-180.,180.))
3402	Plot.set_ylim((-180.,180.))
3403	else:
3404	if len(Coeff):
3405	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3406	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3407	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3408	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3409	extent=[0,360,0,360],origin='lower')
3410	if len(PhiPsi):
3411	Phi,Psi = PhiPsi.T
3412	Plot.plot(Phi,Psi,'ro',picker=5)
3413	Plot.set_xlim((0.,360.))
3414	Plot.set_ylim((0.,360.))
3415	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3416	Plot.set_xlabel(r'$\phi$',fontsize=16)
3417	Plot.set_ylabel(r'$\psi$',fontsize=16)
3418	colorBar = Page.figure.colorbar(Img)
3419	Page.canvas.draw()
3420
3421
3422	################################################################################
3423	##### PlotSeq
3424	################################################################################
3425	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3426	'''Plot a result from a sequential refinement
3427
3428	:param wx.Frame G2frame: The main GSAS-II tree "window"
3429	:param list ColumnList: list of int values corresponding to columns
3430	selected as y values
3431	:param function TableGet: a function that takes a column number
3432	as argument and returns the column label, the values and there ESDs (or None)
3433	:param function SelectX: a function that returns a selected column
3434	number (or None) as the X-axis selection
3435	'''
3436	global Title,xLabel,yLabel
3437	xLabel = yLabel = Title = ''
3438	def OnMotion(event):
3439	if event.xdata and event.ydata: #avoid out of frame errors
3440	xpos = event.xdata
3441	ypos = event.ydata
3442	msg = '%5.3f %.6g'%(xpos,ypos)
3443	Page.canvas.SetToolTipString(msg)
3444
3445	def OnKeyPress(event):
3446	global Title,xLabel,yLabel
3447	if event.key == 's':
3448	G2frame.seqXaxis = G2frame.seqXselect()
3449	Draw()
3450	elif event.key == 't':
3451	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3452	[Title,xLabel,yLabel])
3453	if dlg.Show():
3454	Title,xLabel,yLabel = dlg.GetValues()
3455	dlg.Destroy()
3456	Draw()
3457	elif event.key == 'l':
3458	G2frame.seqLines = not G2frame.seqLines
3459	wx.CallAfter(Draw)
3460
3461	def Draw():
3462	global Title,xLabel,yLabel
3463	Page.SetFocus()
3464	G2frame.G2plotNB.status.SetStatusText( \
3465	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3466	Plot.clear()
3467	if G2frame.seqXaxis is not None:
3468	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3469	else:
3470	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3471	xName = 'Data sequence number'
3472	for col in Page.seqYaxisList:
3473	name,Y,sig = Page.seqTableGet(col)
3474	# deal with missing (None) values
3475	Xnew = []
3476	Ynew = []
3477	Ysnew = []
3478	for i in range(len(X)):
3479	if X[i] is None or Y[i] is None: continue
3480	Xnew.append(X[i])
3481	Ynew.append(Y[i])
3482	if sig: Ysnew.append(sig[i])
3483	if Ysnew:
3484	if G2frame.seqReverse and not G2frame.seqXaxis:
3485	Ynew = Ynew[::-1]
3486	Ysnew = Ysnew[::-1]
3487	if G2frame.seqLines:
3488	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3489	else:
3490	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3491	else:
3492	if G2frame.seqReverse and not G2frame.seqXaxis:
3493	Ynew = Ynew[::-1]
3494	Plot.plot(Xnew,Ynew)
3495	Plot.plot(Xnew,Ynew,'o',label=name)
3496	if Page.fitvals: # TODO: deal with fitting of None values
3497	if G2frame.seqReverse and not G2frame.seqXaxis:
3498	Page.fitvals = Page.fitvals[::-1]
3499	Plot.plot(X,Page.fitvals,label='Fit')
3500
3501	Plot.legend(loc='best')
3502	if Title:
3503	Plot.set_title(Title)
3504	else:
3505	Plot.set_title('')
3506	if xLabel:
3507	Plot.set_xlabel(xLabel)
3508	else:
3509	Plot.set_xlabel(xName)
3510	if yLabel:
3511	Plot.set_ylabel(yLabel)
3512	else:
3513	Plot.set_ylabel('Parameter values')
3514	Page.canvas.draw()
3515
3516	G2frame.seqXselect = SelectX
3517	try:
3518	G2frame.seqXaxis
3519	except:
3520	G2frame.seqXaxis = None
3521
3522	if fitnum is None:
3523	label = 'Sequential refinement'
3524	else:
3525	label = 'Parametric fit #'+str(fitnum+1)
3526	try:
3527	plotNum = G2frame.G2plotNB.plotList.index(label)
3528	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3529	Page.figure.clf()
3530	Plot = Page.figure.gca()
3531	if not Page.IsShown():
3532	Page.Show()
3533	except ValueError:
3534	Plot = G2frame.G2plotNB.addMpl(label).gca()
3535	plotNum = G2frame.G2plotNB.plotList.index(label)
3536	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3537	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3538	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3539	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3540	Page.keyPress = OnKeyPress
3541	Page.seqYaxisList = ColumnList
3542	Page.seqTableGet = TableGet
3543	Page.fitvals = fitvals
3544
3545	Draw()
3546	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3547
3548	################################################################################
3549	##### PlotExposedImage & PlotImage
3550	################################################################################
3551
3552	def PlotExposedImage(G2frame,newPlot=False,event=None):
3553	'''General access module for 2D image plotting
3554	'''
3555	plotNo = G2frame.G2plotNB.nb.GetSelection()
3556	if plotNo < 0: return # no plots
3557	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3558	PlotImage(G2frame,newPlot,event,newImage=True)
3559	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3560	PlotIntegration(G2frame,newPlot,event)
3561
3562	def OnStartMask(G2frame):
3563	'''Initiate the start of a Frame or Polygon map
3564
3565	:param wx.Frame G2frame: The main GSAS-II tree "window"
3566	:param str eventkey: a single letter ('f' or 'p') that
3567	determines what type of mask is created.
3568	'''
3569	Masks = G2frame.PatternTree.GetItemPyData(
3570	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3571	if G2frame.MaskKey == 'f':
3572	Masks['Frames'] = []
3573	elif G2frame.MaskKey == 'p':
3574	Masks['Polygons'].append([])
3575	elif G2frame.MaskKey == 's':
3576	Masks['Points'].append([])
3577	elif G2frame.MaskKey == 'a':
3578	Masks['Arcs'].append([])
3579	elif G2frame.MaskKey == 'r':
3580	Masks['Rings'].append([])
3581	G2imG.UpdateMasks(G2frame,Masks)
3582	PlotImage(G2frame,newImage=True)
3583
3584	def OnStartNewDzero(G2frame):
3585	'''Initiate the start of adding a new d-zero to a strain data set
3586
3587	:param wx.Frame G2frame: The main GSAS-II tree "window"
3588	:param str eventkey: a single letter ('a') that
3589	triggers the addition of a d-zero.
3590	'''
3591	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3592	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3593	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3594	return data
3595
3596	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3597	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3598	masks, etc.
3599	'''
3600	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3601	import numpy.ma as ma
3602	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3603	global Data,Masks,StrSta
3604	colors=['b','g','r','c','m','k']
3605	Data = G2frame.PatternTree.GetItemPyData(
3606	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3607	# patch
3608	if 'invert_x' not in Data:
3609	Data['invert_x'] = False
3610	Data['invert_y'] = True
3611	# end patch
3612	Masks = G2frame.PatternTree.GetItemPyData(
3613	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3614	try: #may be absent
3615	StrSta = G2frame.PatternTree.GetItemPyData(
3616	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3617	except TypeError: #is missing
3618	StrSta = {}
3619
3620	def OnImMotion(event):
3621	Page.canvas.SetToolTipString('')
3622	sizexy = Data['size']
3623	FlatBkg = Data.get('Flat Bkg',0.)
3624	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3625	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3626	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3627	item = G2frame.itemPicked
3628	pixelSize = Data['pixelSize']
3629	scalex = 1000./pixelSize[0]
3630	scaley = 1000./pixelSize[1]
3631	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3632	if 'Text' in str(item):
3633	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3634	else:
3635	xcent,ycent = Data['center']
3636	xpos = event.xdata-xcent
3637	ypos = event.ydata-ycent
3638	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3639	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3640	Page.canvas.SetToolTipString('%6d deg'%(azm))
3641	elif 'line1' in str(item) or 'line2' in str(item):
3642	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3643	else:
3644	xpos = event.xdata
3645	ypos = event.ydata
3646	xpix = xpos*scalex
3647	ypix = ypos*scaley
3648	Int = 0
3649	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3650	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3651	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3652	Q = 2.*math.pi/dsp
3653	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3654	if G2frame.MaskKey in ['p','f']:
3655	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3656	elif G2frame.StrainKey:
3657	fields[0] = 'd-zero pick active'
3658	G2frame.G2plotNB.status.SetFields(fields)
3659
3660	def OnImPlotKeyPress(event):
3661	try:
3662	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3663	except TypeError:
3664	return
3665	if PickName == 'Masks':
3666	if event.key in ['l','p','f','s','a','r']:
3667	G2frame.MaskKey = event.key
3668	OnStartMask(G2frame)
3669	PlotImage(G2frame,newPlot=False)
3670
3671	elif PickName == 'Stress/Strain':
3672	if event.key in ['a',]:
3673	G2frame.StrainKey = event.key
3674	StrSta = OnStartNewDzero(G2frame)
3675	PlotImage(G2frame,newPlot=False)
3676
3677	elif PickName == 'Image Controls':
3678	if event.key in ['c',]:
3679	Xpos = event.xdata
3680	if not Xpos: #got point out of frame
3681	return
3682	Ypos = event.ydata
3683	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3684	'Center change',style=wx.OK\|wx.CANCEL)
3685	try:
3686	if dlg.ShowModal() == wx.ID_OK:
3687	print 'move center to: ',Xpos,Ypos
3688	Data['center'] = [Xpos,Ypos]
3689	G2imG.UpdateImageControls(G2frame,Data,Masks)
3690	PlotImage(G2frame,newPlot=False)
3691	finally:
3692	dlg.Destroy()
3693	return
3694	elif event.key == 'l':
3695	G2frame.logPlot = not G2frame.logPlot
3696	elif event.key in ['x',]:
3697	Data['invert_x'] = not Data['invert_x']
3698	elif event.key in ['y',]:
3699	Data['invert_y'] = not Data['invert_y']
3700	PlotImage(G2frame,newPlot=True)
3701
3702	def OnKeyBox(event):
3703	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3704	event.key = cb.GetValue()[0]
3705	cb.SetValue(' key press')
3706	if event.key in ['l','s','a','r','p','x','y']:
3707	wx.CallAfter(OnImPlotKeyPress,event)
3708	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3709
3710	def OnImPick(event):
3711	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3712	return
3713	if G2frame.itemPicked is not None: return
3714	G2frame.itemPicked = event.artist
3715	G2frame.mousePicked = event.mouseevent
3716
3717	def OnImRelease(event):
3718	try:
3719	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3720	except TypeError:
3721	return
3722	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3723	return
3724	pixelSize = Data['pixelSize']
3725	FlatBkg = Data.get('Flat Bkg',0.)
3726	scalex = 1000./pixelSize[0]
3727	scaley = 1000./pixelSize[1]
3728	# pixLimit = Data['pixLimit'] #can be too tight
3729	pixLimit = 20 #this makes the search box 40x40 pixels
3730	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3731	Xpos = event.xdata
3732	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3733	return
3734	Ypos = event.ydata
3735	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3736	if event.button == 1:
3737	Xpix = Xpos*scalex
3738	Ypix = Ypos*scaley
3739	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3740	if I and J:
3741	xpos += .5 #shift to pixel center
3742	ypos += .5
3743	xpos /= scalex #convert to mm
3744	ypos /= scaley
3745	Data['ring'].append([xpos,ypos])
3746	elif event.button == 3:
3747	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3748	if G2img.ImageCalibrate(G2frame,Data):
3749	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3750	print 'Calibration successful'
3751	else:
3752	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3753	print 'Calibration failed'
3754	G2frame.ifGetRing = False
3755	G2imG.UpdateImageControls(G2frame,Data,Masks)
3756	return
3757	PlotImage(G2frame,newImage=False)
3758	return
3759	elif G2frame.MaskKey and PickName == 'Masks':
3760	Xpos,Ypos = [event.xdata,event.ydata]
3761	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3762	return
3763	if G2frame.MaskKey == 's' and event.button == 1:
3764	Masks['Points'][-1] = [Xpos,Ypos,1.]
3765	G2frame.MaskKey = ''
3766	elif G2frame.MaskKey == 'r' and event.button == 1:
3767	tth = G2img.GetTth(Xpos,Ypos,Data)
3768	Masks['Rings'][-1] = [tth,0.1]
3769	G2frame.MaskKey = ''
3770	elif G2frame.MaskKey == 'a' and event.button == 1:
3771	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3772	azm = int(azm)
3773	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3774	G2frame.MaskKey = ''
3775	elif G2frame.MaskKey =='p':
3776	polygon = Masks['Polygons'][-1]
3777	if len(polygon) > 2 and event.button == 3:
3778	x0,y0 = polygon[0]
3779	polygon.append([x0,y0])
3780	G2frame.MaskKey = ''
3781	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3782	else:
3783	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3784	polygon.append([Xpos,Ypos])
3785	elif G2frame.MaskKey =='f':
3786	frame = Masks['Frames']
3787	if len(frame) > 2 and event.button == 3:
3788	x0,y0 = frame[0]
3789	frame.append([x0,y0])
3790	G2frame.MaskKey = ''
3791	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3792	else:
3793	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3794	frame.append([Xpos,Ypos])
3795	G2imG.UpdateMasks(G2frame,Masks)
3796	PlotImage(G2frame,newImage=False)
3797	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3798	Xpos,Ypos = [event.xdata,event.ydata]
3799	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3800	return
3801	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3802	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3803	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3804	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3805	if not len(R):
3806	del StrSta['d-zero'][-1]
3807	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3808	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3809	G2frame.StrainKey = ''
3810	G2imG.UpdateStressStrain(G2frame,StrSta)
3811	PlotStrain(G2frame,StrSta)
3812	PlotImage(G2frame,newPlot=False)
3813	else:
3814	Xpos,Ypos = [event.xdata,event.ydata]
3815	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3816	return
3817	if G2frame.ifGetRing: #delete a calibration ring pick
3818	xypos = [Xpos,Ypos]
3819	rings = Data['ring']
3820	for ring in rings:
3821	if np.allclose(ring,xypos,.01,0):
3822	rings.remove(ring)
3823	else:
3824	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3825	itemPicked = str(G2frame.itemPicked)
3826	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3827	if 'line1' in itemPicked:
3828	Data['IOtth'][0] = max(tth,0.001)
3829	elif 'line2' in itemPicked:
3830	Data['IOtth'][1] = tth
3831	elif 'line3' in itemPicked:
3832	Data['LRazimuth'][0] = int(azm)
3833	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3834	Data['LRazimuth'][1] = int(azm)
3835
3836	Data['LRazimuth'][0] %= 360
3837	Data['LRazimuth'][1] %= 360
3838	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3839	Data['LRazimuth'][1] += 360
3840	if Data['fullIntegrate']:
3841	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3842
3843	if Data['IOtth'][0] > Data['IOtth'][1]:
3844	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3845
3846	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3847	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3848	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3849	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3850	elif 'Circle' in itemPicked and PickName == 'Masks':
3851	spots = Masks['Points']
3852	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3853	newPos = np.array([float(newPos[0]),float(newPos[1])])
3854	for spot in spots:
3855	if spot and np.allclose(np.array([spot[:2]]),newPos):
3856	spot[:2] = Xpos,Ypos
3857	G2imG.UpdateMasks(G2frame,Masks)
3858	elif 'Line2D' in itemPicked and PickName == 'Masks':
3859	Obj = G2frame.itemPicked.findobj()
3860	rings = Masks['Rings']
3861	arcs = Masks['Arcs']
3862	polygons = Masks['Polygons']
3863	frame = Masks['Frames']
3864	for ring in G2frame.ringList:
3865	if Obj == ring[0]:
3866	rN = ring[1]
3867	if ring[2] == 'o':
3868	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3869	else:
3870	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3871	for arc in G2frame.arcList:
3872	if Obj == arc[0]:
3873	aN = arc[1]
3874	if arc[2] == 'o':
3875	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3876	elif arc[2] == 'i':
3877	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3878	elif arc[2] == 'l':
3879	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3880	else:
3881	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3882	for poly in G2frame.polyList: #merging points problem here?
3883	if Obj == poly[0]:
3884	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3885	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3886	pN = poly[1]
3887	for i,xy in enumerate(polygons[pN]):
3888	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3889	if event.button == 1:
3890	polygons[pN][i] = Xpos,Ypos
3891	elif event.button == 3:
3892	polygons[pN].insert(i,[Xpos,Ypos])
3893	break
3894	if frame:
3895	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3896	for i,xy in enumerate(frame):
3897	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3898	if event.button == 1:
3899	frame[i] = Xpos,Ypos
3900	elif event.button == 3:
3901	frame.insert(i,[Xpos,Ypos])
3902	break
3903	G2imG.UpdateMasks(G2frame,Masks)
3904	# else: #keep for future debugging
3905	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3906	PlotImage(G2frame,newImage=True)
3907	G2frame.itemPicked = None
3908
3909	try:
3910	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3911	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3912	if not newPlot:
3913	Plot = Page.figure.gca() #get previous powder plot & get limits
3914	xylim = Plot.get_xlim(),Plot.get_ylim()
3915	if newImage:
3916	Page.figure.clf()
3917	Plot = Page.figure.gca() #get a fresh plot after clf()
3918	except ValueError:
3919	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3920	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3921	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3922	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3923	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3924	Page.canvas.mpl_connect('pick_event', OnImPick)
3925	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3926	xylim = []
3927	Page.Choice = None
3928	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3929	Page.SetFocus()
3930	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3931	G2frame.G2plotNB.status.DestroyChildren()
3932	if G2frame.logPlot:
3933	Title = 'log('+Title+')'
3934	Plot.set_title(Title)
3935	try:
3936	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3937	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3938	if G2frame.logPlot:
3939	Page.Choice[1] = 'l: log(I) off'
3940	Page.keyPress = OnImPlotKeyPress
3941	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3942	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3943	'p: polygon mask','f: frame mask',)
3944	if G2frame.logPlot:
3945	Page.Choice[1] = 'l: log(I) off'
3946	Page.keyPress = OnImPlotKeyPress
3947	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3948	Page.Choice = (' key press','a: add new ring',)
3949	Page.keyPress = OnImPlotKeyPress
3950	except TypeError:
3951	pass
3952	size,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(G2frame.Image)
3953	dark = Data.get('dark image',[0,''])
3954	if imagefile != G2frame.oldImagefile or G2frame.oldImageTag != imagetag or dark[0]: # always reread to apply dark correction
3955	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3956	if not imagefile:
3957	G2frame.G2plotNB.Delete('2D Powder Image')
3958	return
3959	if imagetag:
3960	G2frame.PatternTree.SetItemPyData(G2frame.Image,
3961	[size,(imagefile,imagetag)])
3962	else:
3963	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3964	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True,ImageTag=imagetag)
3965	if dark[0]:
3966	dsize,darkfile,darktag = G2frame.PatternTree.GetImageLoc(
3967	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,dark[0]))
3968	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True,ImageTag=darktag)
3969	G2frame.ImageZ += dark[1]*darkImg
3970	G2frame.oldImagefile = imagefile # save name of the last image file read
3971	G2frame.oldImageTag = imagetag # save tag of the last image file read
3972	else:
3973	if GSASIIpath.GetConfigValue('debug'): print('Skipping image reread')
3974
3975	imScale = 1
3976	if len(G2frame.ImageZ) > 1024:
3977	imScale = len(G2frame.ImageZ)/1024
3978	sizexy = Data['size']
3979	pixelSize = Data['pixelSize']
3980	scalex = 1000./pixelSize[0]
3981	scaley = 1000./pixelSize[1]
3982	Xmax = sizexy[0]*pixelSize[0]/1000.
3983	Ymax = sizexy[1]*pixelSize[1]/1000.
3984	xlim = (0,Xmax)
3985	ylim = (Ymax,0)
3986	Imin,Imax = Data['range'][1]
3987	acolor = mpl.cm.get_cmap(Data['color'])
3988	xcent,ycent = Data['center']
3989	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3990	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3991	#do threshold mask - "real" mask - others are just bondaries
3992	Zlim = Masks['Thresholds'][1]
3993	FlatBkg = Data.get('Flat Bkg',0.0)
3994	wx.BeginBusyCursor()
3995	try:
3996
3997	if newImage:
3998	Imin,Imax = Data['range'][1]
3999	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
4000	MaskA = ma.getmaskarray(MA)
4001	A = G2img.ImageCompress(MA,imScale)-FlatBkg
4002	AM = G2img.ImageCompress(MaskA,imScale)
4003	if G2frame.logPlot:
4004	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
4005	A = np.where(A>0,np.log(A),0)
4006	AM = np.where(AM>0,np.log(AM),0)
4007	Imin,Imax = [np.amin(A),np.amax(A)]
4008	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
4009	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
4010	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
4011	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
4012
4013	Plot.plot(xcent,ycent,'x')
4014	#G2frame.PatternTree.GetItemText(item)
4015	if Data['showLines']:
4016	LRAzim = Data['LRazimuth'] #NB: integers
4017	Nazm = Data['outAzimuths']
4018	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
4019	AzmthOff = Data['azmthOff']
4020	IOtth = Data['IOtth']
4021	wave = Data['wavelength']
4022	dspI = wave/(2.0*sind(IOtth[0]/2.0))
4023	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
4024	dspO = wave/(2.0*sind(IOtth[1]/2.0))
4025	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
4026	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
4027	if ellI:
4028	xyI = []
4029	for azm in Azm:
4030	xy = G2img.GetDetectorXY(dspI,azm,Data)
4031	if np.any(xy):
4032	xyI.append(xy)
4033	if len(xyI):
4034	xyI = np.array(xyI)
4035	arcxI,arcyI = xyI.T
4036	Plot.plot(arcxI,arcyI,picker=3)
4037	if ellO:
4038	xyO = []
4039	for azm in Azm:
4040	xy = G2img.GetDetectorXY(dspO,azm,Data)
4041	if np.any(xy):
4042	xyO.append(xy)
4043	if len(xyO):
4044	xyO = np.array(xyO)
4045	arcxO,arcyO = xyO.T
4046	Plot.plot(arcxO,arcyO,picker=3)
4047	if ellO and ellI:
4048	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
4049	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
4050	for i in range(Nazm):
4051	cake = LRAzim[0]+i*delAzm-AzmthOff
4052	if Data['centerAzm']:
4053	cake += delAzm/2.
4054	ind = np.searchsorted(Azm,cake)
4055	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
4056
4057	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
4058	for xring,yring in Data['ring']:
4059	Plot.plot(xring,yring,'r+',picker=3)
4060	if Data['setRings']:
4061	N = 0
4062	for ring in Data['rings']:
4063	xring,yring = np.array(ring).T[:2]
4064	Plot.plot(xring,yring,'.',color=colors[N%6])
4065	N += 1
4066	for ellipse in Data['ellipses']: #what about hyperbola?
4067	cent,phi,[width,height],col = ellipse
4068	if width > 0: #ellipses
4069	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4070	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4071	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4072	for N,ring in enumerate(StrSta['d-zero']):
4073	xring,yring = ring['ImxyObs']
4074	Plot.plot(xring,yring,colors[N%6]+'.')
4075	#masks - mask lines numbered after integration limit lines
4076	spots = Masks['Points']
4077	rings = Masks['Rings']
4078	arcs = Masks['Arcs']
4079	polygons = Masks['Polygons']
4080	if 'Frames' not in Masks:
4081	Masks['Frames'] = []
4082	frame = Masks['Frames']
4083	for spot in spots:
4084	if spot:
4085	x,y,d = spot
4086	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4087	G2frame.ringList = []
4088	for iring,ring in enumerate(rings):
4089	if ring:
4090	tth,thick = ring
4091	wave = Data['wavelength']
4092	xy1 = []
4093	xy2 = []
4094	Azm = np.linspace(0,362,181)
4095	for azm in Azm:
4096	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4097	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4098	x1,y1 = np.array(xy1).T
4099	x2,y2 = np.array(xy2).T
4100	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4101	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4102	G2frame.arcList = []
4103	for iarc,arc in enumerate(arcs):
4104	if arc:
4105	tth,azm,thick = arc
4106	wave = Data['wavelength']
4107	xy1 = []
4108	xy2 = []
4109	aR = azm[0],azm[1],azm[1]-azm[0]
4110	if azm[1]-azm[0] > 180:
4111	aR[2] /= 2
4112	Azm = np.linspace(aR[0],aR[1],aR[2])
4113	for azm in Azm:
4114	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4115	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4116	x1,y1 = np.array(xy1).T
4117	x2,y2 = np.array(xy2).T
4118	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4119	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4120	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4121	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4122	G2frame.polyList = []
4123	for ipoly,polygon in enumerate(polygons):
4124	if polygon:
4125	x,y = np.hsplit(np.array(polygon),2)
4126	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4127	Plot.plot(x,y,'r')
4128	G2frame.frameList = []
4129	if frame:
4130	x,y = np.hsplit(np.array(frame),2)
4131	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4132	Plot.plot(x,y,'g')
4133	if newImage:
4134	colorBar = Page.figure.colorbar(Img)
4135	Plot.set_xlim(xlim)
4136	Plot.set_ylim(ylim)
4137	if Data['invert_x']:
4138	Plot.invert_xaxis()
4139	if Data['invert_y']:
4140	Plot.invert_yaxis()
4141	if not newPlot and xylim:
4142	Page.toolbar.push_current()
4143	Plot.set_xlim(xylim[0])
4144	Plot.set_ylim(xylim[1])
4145	xylim = []
4146	Page.toolbar.push_current()
4147	Page.toolbar.draw()
4148	# patch for wx 2.9 on Mac, to force a redraw
4149	i,j= wx.__version__.split('.')[0:2]
4150	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4151	Page.canvas.draw()
4152	else:
4153	Page.canvas.draw()
4154	finally:
4155	wx.EndBusyCursor()
4156
4157	################################################################################
4158	##### PlotIntegration
4159	################################################################################
4160
4161	def PlotIntegration(G2frame,newPlot=False,event=None):
4162	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4163	'''
4164
4165	def OnMotion(event):
4166	Page.canvas.SetToolTipString('')
4167	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4168	azm = event.ydata
4169	tth = event.xdata
4170	if azm and tth:
4171	G2frame.G2plotNB.status.SetFields(\
4172	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4173
4174	try:
4175	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4176	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4177	if not newPlot:
4178	Plot = Page.figure.gca() #get previous plot & get limits
4179	xylim = Plot.get_xlim(),Plot.get_ylim()
4180	Page.figure.clf()
4181	Plot = Page.figure.gca() #get a fresh plot after clf()
4182
4183	except ValueError:
4184	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4185	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4186	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4187	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4188	Page.views = False
4189	view = False
4190	Page.Choice = None
4191	if not event:
4192	Page.SetFocus()
4193
4194	Data = G2frame.PatternTree.GetItemPyData(
4195	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4196	image = G2frame.Integrate[0]
4197	xsc = G2frame.Integrate[1]
4198	ysc = G2frame.Integrate[2]
4199	Imin,Imax = Data['range'][1]
4200	acolor = mpl.cm.get_cmap(Data['color'])
4201	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4202	Plot.set_ylabel('azimuth',fontsize=12)
4203	Plot.set_xlabel('2-theta',fontsize=12)
4204	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4205	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4206	colorBar = Page.figure.colorbar(Img)
4207	# if Data['ellipses']:
4208	# for ellipse in Data['ellipses']:
4209	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4210	# tth,azm = G2img.GetTthAzm(x,y,Data)
4211	## azm = np.where(azm < 0.,azm+360,azm)
4212	# Plot.plot(tth,azm,'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	##### PlotTRImage
4225	################################################################################
4226
4227	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4228	'''a test plot routine - not normally used
4229	'''
4230
4231	def OnMotion(event):
4232	Page.canvas.SetToolTipString('')
4233	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4234	azm = event.xdata
4235	tth = event.ydata
4236	if azm and tth:
4237	G2frame.G2plotNB.status.SetFields(\
4238	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4239
4240	try:
4241	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4242	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4243	if not newPlot:
4244	Plot = Page.figure.gca() #get previous plot & get limits
4245	xylim = Plot.get_xlim(),Plot.get_ylim()
4246	Page.figure.clf()
4247	Plot = Page.figure.gca() #get a fresh plot after clf()
4248
4249	except ValueError:
4250	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4251	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4252	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4253	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4254	Page.views = False
4255	view = False
4256	Page.Choice = None
4257	Page.SetFocus()
4258
4259	Data = G2frame.PatternTree.GetItemPyData(
4260	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4261	Imin,Imax = Data['range'][1]
4262	step = (Imax-Imin)/5.
4263	V = np.arange(Imin,Imax,step)
4264	acolor = mpl.cm.get_cmap(Data['color'])
4265	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4266	Plot.set_xlabel('azimuth',fontsize=12)
4267	Plot.set_ylabel('2-theta',fontsize=12)
4268	Plot.contour(tax,tay,taz,V,cmap=acolor)
4269	if Data['showLines']:
4270	IOtth = Data['IOtth']
4271	if Data['fullIntegrate']:
4272	LRAzim = [-180,180]
4273	else:
4274	LRAzim = Data['LRazimuth'] #NB: integers
4275	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4276	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4277	if not Data['fullIntegrate']:
4278	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4279	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4280	if Data['setRings']:
4281	rings = np.concatenate((Data['rings']),axis=0)
4282	for xring,yring,dsp in rings:
4283	x,y = G2img.GetTthAzm(xring,yring,Data)
4284	Plot.plot(y,x,'r+')
4285	if Data['ellipses']:
4286	for ellipse in Data['ellipses']:
4287	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4288	x,y = np.hsplit(ring,2)
4289	tth,azm = G2img.GetTthAzm(x,y,Data)
4290	Plot.plot(azm,tth,'b,')
4291	if not newPlot:
4292	Page.toolbar.push_current()
4293	Plot.set_xlim(xylim[0])
4294	Plot.set_ylim(xylim[1])
4295	xylim = []
4296	Page.toolbar.push_current()
4297	Page.toolbar.draw()
4298	else:
4299	Page.canvas.draw()
4300
4301	################################################################################
4302	##### PlotStructure
4303	######