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source: trunk/GSASIIplot.py @ 2132

Last change on this file since 2132 was 2132, checked in by vondreele, 7 years ago
more rationalization of FWHM calculations
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File size: 242.7 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2016-01-22 16:10:43 +0000 (Fri, 22 Jan 2016) $
9	# $Author: vondreele $
10	# $Revision: 2132 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 2132 2016-01-22 16:10:43Z vondreele $
13	########### SVN repository information ###################
14	import math
15	import time
16	import copy
17	import sys
18	import os.path
19	import numpy as np
20	import numpy.ma as ma
21	import numpy.linalg as nl
22	import wx
23	import wx.aui
24	import wx.glcanvas
25	import matplotlib as mpl
26	import mpl_toolkits.mplot3d.axes3d as mp3d
27	import GSASIIpath
28	GSASIIpath.SetVersionNumber("$Revision: 2132 $")
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	G2frame.plusPlot = not G2frame.plusPlot
1148	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1149	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1150	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1151	'mitchell','sinc','lanczos']
1152	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1153	if dlg.ShowModal() == wx.ID_OK:
1154	sel = dlg.GetSelection()
1155	G2frame.Interpolate = choice[sel]
1156	else:
1157	G2frame.Interpolate = 'nearest'
1158	dlg.Destroy()
1159	else:
1160	# print 'no binding for key',event.key
1161	#GSASIIpath.IPyBreak()
1162	return
1163	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1164
1165	def OnMotion(event):
1166	xpos = event.xdata
1167	if xpos: #avoid out of frame mouse position
1168	ypos = event.ydata
1169	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1170	try:
1171	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1172	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1173	q = xpos
1174	dsp = 2.*np.pi/q
1175	try:
1176	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1177	except ValueError: #avoid bad value in asin beyond upper limit
1178	pass
1179	elif 'SASD' in plottype:
1180	q = xpos
1181	dsp = 2.*np.pi/q
1182	elif G2frame.plotStyle['dPlot']:
1183	dsp = xpos
1184	q = 2.*np.pi/dsp
1185	xpos = G2lat.Dsp2pos(Parms,xpos)
1186	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1187	xpos = X[xpos]
1188	dsp = G2lat.Pos2dsp(Parms,xpos)
1189	q = 2.*np.pi/dsp
1190	else:
1191	dsp = G2lat.Pos2dsp(Parms,xpos)
1192	q = 2.*np.pi/dsp
1193	if G2frame.Contour: #PWDR only
1194	if 'C' in Parms['Type'][0]:
1195	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1196	else:
1197	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1198	else:
1199	if 'C' in Parms['Type'][0]:
1200	if 'PWDR' in plottype:
1201	if G2frame.plotStyle['sqrtPlot']:
1202	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1203	else:
1204	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1205	elif 'SASD' in plottype:
1206	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1207	else:
1208	if G2frame.plotStyle['sqrtPlot']:
1209	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1210	else:
1211	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1212	if G2frame.itemPicked:
1213	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1214	if G2frame.PickId:
1215	found = []
1216	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1217	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1218	'PWDR' in pickIdText:
1219	indx = -1
1220	if pickIdText in ['Index Peak List','Unit Cells List',]:
1221	indx = -2
1222	if len(G2frame.HKL):
1223	view = Page.toolbar._views.forward()[0][:2]
1224	wid = view[1]-view[0]
1225	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1226	if len(found):
1227	if len(found[0]) > 6: #SS reflections
1228	h,k,l,m = found[0][:4]
1229	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1230	else:
1231	h,k,l = found[0][:3]
1232	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1233	else:
1234	Page.canvas.SetToolTipString('')
1235
1236	except TypeError:
1237	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1238
1239	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1240	olderr = np.seterr(invalid='ignore')
1241
1242	def OnPick(event):
1243	'''Respond to an item being picked. This usually means that the item
1244	will be dragged with the mouse.
1245	'''
1246	def OnDragMarker(event):
1247	'''Respond to dragging of a plot Marker
1248	'''
1249	Page.canvas.restore_region(savedplot)
1250	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1251	Page.figure.gca().draw_artist(G2frame.itemPicked)
1252	Page.canvas.blit(Page.figure.gca().bbox)
1253
1254	def OnDragLine(event):
1255	'''Respond to dragging of a plot line
1256	'''
1257	Page.canvas.restore_region(savedplot)
1258	coords = G2frame.itemPicked.get_data()
1259	coords[0][0] = coords[0][1] = event.xdata
1260	coords = G2frame.itemPicked.set_data(coords)
1261	Page.figure.gca().draw_artist(G2frame.itemPicked)
1262	Page.canvas.blit(Page.figure.gca().bbox)
1263
1264	if G2frame.itemPicked is not None: return
1265	PatternId = G2frame.PatternId
1266	try:
1267	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1268	except TypeError:
1269	return
1270	PickId = G2frame.PickId
1271	pick = event.artist
1272	mouse = event.mouseevent
1273	xpos = pick.get_xdata()
1274	ypos = pick.get_ydata()
1275	ind = event.ind
1276	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1277	# convert from plot units
1278	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1279	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1280	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1281	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1282	if G2frame.plotStyle['sqrtPlot']:
1283	xy[1] = xy[1]**2
1284	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1285	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1286	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1287	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1288	data['peaks'].append(XY)
1289	data['sigDict'] = {} #now invalid
1290	G2pdG.UpdatePeakGrid(G2frame,data)
1291	PlotPatterns(G2frame,plotType=plottype)
1292	else: #picked a peak list line
1293	G2frame.itemPicked = pick
1294	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1295	if ind.all() != [0]: #picked a data point
1296	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1297	data = G2frame.PatternTree.GetItemPyData(LimitId)
1298	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1299	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1300	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1301	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1302	if G2frame.ifGetExclude:
1303	excl = [0,0]
1304	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1305	excl[1] = excl[0]+0.1
1306	data.append(excl)
1307	G2frame.ifGetExclude = False
1308	else:
1309	if mouse.button==1:
1310	data[1][0] = min(xy[0],data[1][1])
1311	if mouse.button==3:
1312	data[1][1] = max(xy[0],data[1][0])
1313	G2frame.PatternTree.SetItemPyData(LimitId,data)
1314	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1315	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1316	else: #picked a limit line
1317	# prepare to animate move of line
1318	G2frame.itemPicked = pick
1319	pick.set_linestyle(':') # set line as dotted
1320	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1321	Plot = Page.figure.gca()
1322	Page.canvas.draw() # refresh without dotted line & save bitmap
1323	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1324	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1325	pick.set_linestyle('--') # back to dashed
1326
1327	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1328	if ind.all() != [0]: #picked a data point
1329	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1330	data = G2frame.PatternTree.GetItemPyData(LimitId)
1331	if mouse.button==1:
1332	data[1][0] = min(xy[0],data[1][1])
1333	if mouse.button==3:
1334	data[1][1] = max(xy[0],data[1][0])
1335	G2frame.PatternTree.SetItemPyData(LimitId,data)
1336	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1337	else: #picked a limit line
1338	G2frame.itemPicked = pick
1339	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1340	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1341	):
1342	G2frame.itemPicked = pick
1343	pick = str(pick)
1344	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1345	# selected a fixed background point. Can move it or delete it.
1346	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1347	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1348	break
1349	# mode will be 'Add' or 'Move' or 'Del'
1350	if pick.get_marker() == 'D':
1351	# find the closest point
1352	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1353	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1354	G2frame.fixPtMarker = d2.index(min(d2))
1355	if mode == 'Move':
1356	# animate move of FixedBkg marker
1357	G2frame.itemPicked = pick
1358	pick.set_marker('\|') # change the point appearance
1359	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1360	Plot = Page.figure.gca()
1361	Page.canvas.draw() # refresh with changed point & save bitmap
1362	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1363	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1364	pick.set_marker('D') # put it back
1365	elif mode == 'Del':
1366	del backDict['FixedPoints'][G2frame.fixPtMarker]
1367	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1368	return
1369	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1370	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1371	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1372	if G2frame.cid is not None: # if there is a drag connection, delete it
1373	Page.canvas.mpl_disconnect(G2frame.cid)
1374	G2frame.cid = None
1375	if not G2frame.PickId:
1376	return
1377	PickId = G2frame.PickId # points to item in tree
1378	# GSASIIpath.IPyBreak()
1379	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1380	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1381	return
1382	# Background page, deal with fixed background points
1383	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1384	return
1385	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1386	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1387	try:
1388	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1389	except TypeError:
1390	return
1391	# unit conversions
1392	xy = [event.xdata,event.ydata]
1393	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1394	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1395	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1396	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1397	if G2frame.plotStyle['sqrtPlot']:
1398	xy[1] = xy[1]**2
1399	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1400	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1401	break
1402	if mode == 'Add':
1403	backDict['FixedPoints'].append(xy)
1404	Plot = Page.figure.gca()
1405	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1406	Page.canvas.draw()
1407	return
1408	elif G2frame.itemPicked is not None: # end of drag in move
1409	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1410	G2frame.itemPicked = None
1411	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1412	return
1413
1414	if G2frame.itemPicked is None: return
1415	if str(DifLine[0]) == str(G2frame.itemPicked):
1416	data = G2frame.PatternTree.GetItemPyData(PickId)
1417	ypos = event.ydata
1418	Pattern[0]['delOffset'] = -ypos/Ymax
1419	G2frame.itemPicked = None
1420	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1421	return
1422	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1423	xpos = event.xdata
1424	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1425	lines = []
1426	for line in G2frame.Lines:
1427	lines.append(line.get_xdata()[0])
1428	try:
1429	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1430	except ValueError:
1431	lineNo = -1
1432	if lineNo in [0,1] or lineNo in exclLines:
1433	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1434	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1435	id = lineNo/2+1
1436	id2 = lineNo%2
1437	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1438	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1439	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1440	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1441	else:
1442	limits[id][id2] = xpos
1443	if id > 1 and limits[id][0] > limits[id][1]:
1444	limits[id].reverse()
1445	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1446	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1447	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1448	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1449	elif lineNo > 1:
1450	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1451	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1452	if event.button == 3:
1453	del peaks['peaks'][lineNo-2]
1454	else:
1455	if G2frame.plotStyle['qPlot']:
1456	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1457	elif G2frame.plotStyle['dPlot']:
1458	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1459	else:
1460	peaks['peaks'][lineNo-2][0] = xpos
1461	peaks['sigDict'] = {} #no longer valid
1462	G2pdG.UpdatePeakGrid(G2frame,peaks)
1463	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1464	lines = []
1465	for line in G2frame.Lines:
1466	lines.append(line.get_xdata()[0])
1467	try:
1468	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1469	except ValueError:
1470	lineNo = -1
1471	if lineNo in [0,1]:
1472	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1473	data = G2frame.PatternTree.GetItemPyData(LimitId)
1474	data[1][lineNo] = xpos
1475	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1476	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1477	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1478	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1479	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1480	# GSASIIpath.IPyBreak()
1481	if Id:
1482	Phases = G2frame.PatternTree.GetItemPyData(Id)
1483	pick = str(G2frame.itemPicked).split('(',1)[1][:-1]
1484	if 'line' not in pick: #avoid data points, etc.
1485	data = G2frame.PatternTree.GetItemPyData(PatternId)
1486	num = Phases.keys().index(pick)
1487	if num:
1488	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1489	else: #1st row of refl ticks
1490	data[0]['refOffset'] = event.ydata
1491	PlotPatterns(G2frame,plotType=plottype)
1492	G2frame.itemPicked = None
1493
1494	# beginning PlotPatterns execution
1495	try:
1496	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1497	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1498	Plot = Page.figure.gca() #get previous powder plot & get limits
1499	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1500	Page.figure.clf()
1501	Plot = Page.figure.gca() #get a fresh plot after clf()
1502	except ValueError:
1503	if plottype == 'SASD':
1504	G2frame.logPlot = True
1505	G2frame.ErrorBars = True
1506	newPlot = True
1507	G2frame.Cmax = 1.0
1508	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1509	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1510	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1511	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1512	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1513	Page.canvas.mpl_connect('pick_event', OnPick)
1514	Page.canvas.mpl_connect('button_release_event', OnRelease)
1515	Page.canvas.mpl_connect('button_press_event',OnPress)
1516	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1517	Page.SetFocus()
1518	G2frame.G2plotNB.status.DestroyChildren()
1519	if G2frame.Contour:
1520	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1521	'i: interpolation method','s: color scheme','c: contour off')
1522	else:
1523	if G2frame.logPlot:
1524	if 'PWDR' in plottype:
1525	if G2frame.SinglePlot:
1526	Page.Choice = (' key press','n: log(I) off',
1527	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1528	'm: toggle multidata plot','w: toggle divide by sig','+: toggle selection')
1529	else:
1530	Page.Choice = (' key press','n: log(I) off',
1531	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1532	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1533	'm: toggle multidata plot','w: toggle divide by sig','+: toggle selection')
1534	elif 'SASD' in plottype:
1535	if G2frame.SinglePlot:
1536	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1537	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: toggle selection')
1538	else:
1539	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1540	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1541	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: toggle selection')
1542	else:
1543	if 'PWDR' in plottype:
1544	if G2frame.SinglePlot:
1545	Page.Choice = (' key press',
1546	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1547	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1548	'w: toggle divide by sig','+: no selection')
1549	else:
1550	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1551	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1552	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1553	'w: toggle divide by sig','+: no selection')
1554	elif 'SASD' in plottype:
1555	if G2frame.SinglePlot:
1556	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1557	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1558	else:
1559	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1560	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1561	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1562	G2frame.cid = None
1563	Page.keyPress = OnPlotKeyPress
1564	PickId = G2frame.PickId
1565	PatternId = G2frame.PatternId
1566	colors=['b','g','r','c','m','k']
1567	Lines = []
1568	exclLines = []
1569	if G2frame.SinglePlot and PatternId:
1570	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1571	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1572	PlotList = [Pattern,]
1573	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1574	G2frame.PatternId, 'Instrument Parameters'))
1575	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1576	ParmList = [Parms,]
1577	SampleList = [Sample,]
1578	Title = Pattern[-1]
1579	else:
1580	Title = os.path.split(G2frame.GSASprojectfile)[1]
1581	PlotList = []
1582	ParmList = []
1583	SampleList = []
1584	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1585	while item:
1586	if plottype in G2frame.PatternTree.GetItemText(item):
1587	Pattern = G2frame.PatternTree.GetItemPyData(item)
1588	if len(Pattern) < 3: # put name on end if needed
1589	Pattern.append(G2frame.PatternTree.GetItemText(item))
1590	if 'Offset' not in Pattern[0]: #plot offset data
1591	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1592	PlotList.append(Pattern)
1593	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1594	item,'Instrument Parameters'))[0])
1595	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1596	item, 'Sample Parameters')))
1597	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1598	lenX = 0
1599	Ymax = None
1600	for Pattern in PlotList:
1601	xye = Pattern[1]
1602	if xye[1] is None: continue
1603	if Ymax is None: Ymax = max(xye[1])
1604	Ymax = max(Ymax,max(xye[1]))
1605	if Ymax is None: return # nothing to plot
1606	offsetX = Pattern[0]['Offset'][1]
1607	offsetY = Pattern[0]['Offset'][0]
1608	if G2frame.logPlot:
1609	Title = 'log('+Title+')'
1610	Plot.set_title(Title)
1611	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1612	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1613	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1614	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1615	else:
1616	if 'C' in ParmList[0]['Type'][0]:
1617	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1618	else:
1619	if G2frame.Contour:
1620	Plot.set_xlabel(r'Channel no.',fontsize=16)
1621	else:
1622	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1623	if G2frame.Weight:
1624	if 'PWDR' in plottype:
1625	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1626	elif 'SASD' in plottype:
1627	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1628	else:
1629	if 'C' in ParmList[0]['Type'][0]:
1630	if 'PWDR' in plottype:
1631	if G2frame.plotStyle['sqrtPlot']:
1632	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1633	else:
1634	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1635	elif 'SASD' in plottype:
1636	if G2frame.sqPlot:
1637	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1638	else:
1639	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1640	else:
1641	if G2frame.plotStyle['sqrtPlot']:
1642	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1643	else:
1644	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1645	if G2frame.Contour:
1646	ContourZ = []
1647	ContourY = []
1648	Nseq = 0
1649	for N,Pattern in enumerate(PlotList):
1650	Parms = ParmList[N]
1651	Sample = SampleList[N]
1652	if 'C' in Parms['Type'][0]:
1653	wave = G2mth.getWave(Parms)
1654	else:
1655	difC = Parms['difC'][1]
1656	ifpicked = False
1657	LimitId = 0
1658	if Pattern[1] is None: continue # skip over uncomputed simulations
1659	xye = ma.array(ma.getdata(Pattern[1]))
1660	Zero = Parms.get('Zero',[0.,0.])[1]
1661	if PickId:
1662	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1663	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1664	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1665	excls = limits[2:]
1666	for excl in excls:
1667	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1668	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1669	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1670	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1671	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1672	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1673	X = G2lat.Pos2dsp(Parms,xye[0])
1674	else:
1675	X = xye[0]
1676	if not lenX:
1677	lenX = len(X)
1678	if 'PWDR' in plottype:
1679	if G2frame.plotStyle['sqrtPlot']:
1680	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1681	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1682	np.seterr(invalid=olderr['invalid'])
1683	else:
1684	Y = xye[1]+offsetYNYmax/100.0
1685	elif 'SASD' in plottype:
1686	B = xye[5]
1687	if G2frame.sqPlot:
1688	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1689	else:
1690	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1691	if LimitId and ifpicked:
1692	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1693	lims = limits[1]
1694	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1695	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1696	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1697	lims = G2lat.Pos2dsp(Parms,lims)
1698	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1699	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1700	for i,item in enumerate(limits[2:]):
1701	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1702	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1703	exclLines += [2i+2,2i+3]
1704	if G2frame.Contour:
1705	if lenX == len(X):
1706	ContourY.append(N)
1707	ContourZ.append(Y)
1708	if 'C' in ParmList[0]['Type'][0]:
1709	ContourX = X
1710	else: #'T'OF
1711	ContourX = range(lenX)
1712	Nseq += 1
1713	Plot.set_ylabel('Data sequence',fontsize=12)
1714	else:
1715	if G2frame.plusPlot:
1716	pP = '+'
1717	else:
1718	pP = ''
1719	if 'SASD' in plottype and G2frame.logPlot:
1720	X = (1.01)(offsetXN)
1721	else:
1722	X += offsetX.005N
1723	Xum = ma.getdata(X)
1724	DifLine = ['']
1725	if ifpicked:
1726	if G2frame.plotStyle['sqrtPlot']:
1727	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1728	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1729	np.seterr(invalid=olderr['invalid'])
1730	else:
1731	Z = xye[3]+offsetYNYmax/100.0
1732	if 'PWDR' in plottype:
1733	if G2frame.plotStyle['sqrtPlot']:
1734	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1735	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1736	np.seterr(invalid=olderr['invalid'])
1737	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1738	else:
1739	W = xye[4]+offsetYNYmax/100.0
1740	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1741	elif 'SASD' in plottype:
1742	if G2frame.sqPlot:
1743	W = xye[4]X*4
1744	Z = xye[3]X*4
1745	B = BX*4
1746	else:
1747	W = xye[4]
1748	if G2frame.SubBack:
1749	YB = Y-B
1750	ZB = Z
1751	else:
1752	YB = Y
1753	ZB = Z+B
1754	Plot.set_yscale("log",nonposy='mask')
1755	if np.any(W>0.):
1756	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1757	else:
1758	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1759	if G2frame.logPlot:
1760	if 'PWDR' in plottype:
1761	Plot.set_yscale("log",nonposy='mask')
1762	Plot.plot(X,Y,colors[N%6]+pP,picker=3.,clip_on=False)
1763	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1764	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1765	elif 'SASD' in plottype:
1766	Plot.set_xscale("log",nonposx='mask')
1767	Ibeg = np.searchsorted(X,limits[1][0])
1768	Ifin = np.searchsorted(X,limits[1][1])
1769	if G2frame.Weight:
1770	Plot.set_yscale("linear")
1771	DS = (YB-ZB)*np.sqrt(xye[2])
1772	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1773	Plot.axhline(0.,color=wx.BLACK)
1774	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1775	else:
1776	Plot.set_yscale("log",nonposy='mask')
1777	if G2frame.ErrorBars:
1778	if G2frame.sqPlot:
1779	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1780	ecolor=colors[N%6],picker=3.,clip_on=False)
1781	else:
1782	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1783	ecolor=colors[N%6],picker=3.,clip_on=False)
1784	else:
1785	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1786	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1787	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1788	elif G2frame.Weight and 'PWDR' in plottype:
1789	DY = xye[1]*np.sqrt(xye[2])
1790	Ymax = max(DY)
1791	DZ = xye[3]*np.sqrt(xye[2])
1792	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1793	ObsLine = Plot.plot(X,DY,colors[N%6]+pP,picker=3.,clip_on=False) #Io/sig(Io)
1794	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1795	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1796	Plot.axhline(0.,color=wx.BLACK)
1797	else:
1798	if G2frame.SubBack:
1799	if 'PWDR' in plottype:
1800	Plot.plot(Xum,Y-W,colors[N%6]+pP,picker=False,clip_on=False) #Io-Ib
1801	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1802	else:
1803	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1804	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1805	else:
1806	if 'PWDR' in plottype:
1807	ObsLine = Plot.plot(Xum,Y,colors[N%6]+pP,picker=3.,clip_on=False) #Io
1808	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1809	else:
1810	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1811	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1812	if 'PWDR' in plottype:
1813	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1814	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1815	Plot.axhline(0.,color=wx.BLACK)
1816	Page.canvas.SetToolTipString('')
1817	if PickId:
1818	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1819	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1820	Page.canvas.SetToolTipString(tip)
1821	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1822	for item in data['peaks']:
1823	if G2frame.plotStyle['qPlot']:
1824	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1825	elif G2frame.plotStyle['dPlot']:
1826	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1827	else:
1828	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1829	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1830	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1831	Page.canvas.SetToolTipString(tip)
1832	data = G2frame.LimitsTable.GetData()
1833
1834	else: #not picked
1835	if G2frame.logPlot:
1836	if 'PWDR' in plottype:
1837	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1838	elif 'SASD' in plottype:
1839	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1840	else:
1841	if 'PWDR' in plottype:
1842	Plot.plot(X,Y,colors[N%6],picker=False)
1843	elif 'SASD' in plottype:
1844	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1845	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1846
1847	if G2frame.logPlot and 'PWDR' in plottype:
1848	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1849	if PickId and not G2frame.Contour:
1850	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1851	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1852	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1853	if not len(peaks): return # are there any peaks?
1854	for peak in peaks[0]:
1855	if peak[2]:
1856	if G2frame.plotStyle['qPlot']:
1857	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1858	if G2frame.plotStyle['dPlot']:
1859	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1860	else:
1861	Plot.axvline(peak[0],color='b')
1862	for hkl in G2frame.HKL:
1863	clr = 'r'
1864	if len(hkl) > 6 and hkl[3]:
1865	clr = 'g'
1866	if G2frame.plotStyle['qPlot']:
1867	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1868	if G2frame.plotStyle['dPlot']:
1869	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1870	else:
1871	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1872	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1873	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1874	refColors=['b','r','c','g','m','k']
1875	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1876	for pId,phase in enumerate(Phases):
1877	if 'list' in str(type(Phases[phase])):
1878	continue
1879	peaks = Phases[phase].get('RefList',[])
1880	if not len(peaks):
1881	continue
1882	if Phases[phase].get('Super',False):
1883	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1884	else:
1885	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1886	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1887	if G2frame.plotStyle['qPlot']:
1888	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1889	elif G2frame.plotStyle['dPlot']:
1890	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1891	else:
1892	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1893	if len(Phases):
1894	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1895	if handles:
1896	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1897
1898	if G2frame.Contour:
1899	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1900	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1901	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1902	Page.figure.colorbar(Img)
1903	else:
1904	G2frame.Lines = Lines
1905	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1906	# plot fixed background points
1907	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1908	try:
1909	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1910	except TypeError:
1911	Parms = None
1912	for x,y in backDict.get('FixedPoints',[]):
1913	# "normal" intensity modes only!
1914	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1915	break
1916	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1917	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1918	elif G2frame.plotStyle['sqrtPlot']:
1919	y = math.sqrt(y)
1920	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1921	if Parms:
1922	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1923	else:
1924	break
1925	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1926	if Parms:
1927	x = G2lat.Dsp2pos(Parms,x)
1928	else:
1929	break
1930	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1931	if not newPlot:
1932	# this restores previous plot limits (but I'm not sure why there are two .push_current calls)
1933	Page.toolbar.push_current()
1934	if G2frame.Contour: # for contour plots expand y-axis to include all histograms
1935	G2frame.xylim = (G2frame.xylim[0], (0.,len(PlotList)-1.))
1936	Plot.set_xlim(G2frame.xylim[0])
1937	Plot.set_ylim(G2frame.xylim[1])
1938	# xylim = []
1939	Page.toolbar.push_current()
1940	Page.toolbar.draw()
1941	else:
1942	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1943	Page.canvas.draw()
1944	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1945	# and sqrt(-ve) in np.where usage
1946	# G2frame.Pwdr = True
1947
1948	################################################################################
1949	##### PlotDeltSig
1950	################################################################################
1951
1952	def PlotDeltSig(G2frame,kind):
1953	'needs a doc string'
1954	try:
1955	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1956	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1957	Page.figure.clf()
1958	Plot = Page.figure.gca() #get a fresh plot after clf()
1959	except ValueError:
1960	newPlot = True
1961	G2frame.Cmax = 1.0
1962	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1963	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1964	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1965	Page.Choice = None
1966	PatternId = G2frame.PatternId
1967	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1968	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1969	wtFactor = Pattern[0]['wtFactor']
1970	if kind == 'PWDR':
1971	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1972	xye = np.array(Pattern[1])
1973	xmin = np.searchsorted(xye[0],limits[0])
1974	xmax = np.searchsorted(xye[0],limits[1])
1975	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1976	elif kind == 'HKLF':
1977	refl = Pattern[1]['RefList']
1978	im = 0
1979	if Pattern[1]['Super']:
1980	im = 1
1981	DS = []
1982	for ref in refl:
1983	if ref[6+im] > 0.:
1984	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1985	Page.SetFocus()
1986	G2frame.G2plotNB.status.DestroyChildren()
1987	DS.sort()
1988	EDS = np.zeros_like(DS)
1989	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1990	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1991	T = np.sqrt(np.log(1.0/DX**2))
1992	top = 2.515517+0.802853T+0.010328T**2
1993	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1994	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1995	low1 = np.searchsorted(EDS,-1.)
1996	hi1 = np.searchsorted(EDS,1.)
1997	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1998	frac = 100.*(hi1-low1)/len(DS)
1999	G2frame.G2plotNB.status.SetStatusText( \
2000	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
2001	Plot.set_title('Normal probability for '+Pattern[-1])
2002	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
2003	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
2004	Plot.plot(EDS,DS,'r+',label='result')
2005	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
2006	Plot.legend(loc='upper left')
2007	np.seterr(invalid='warn')
2008	Page.canvas.draw()
2009
2010	################################################################################
2011	##### PlotISFG
2012	################################################################################
2013
2014	def PlotISFG(G2frame,newPlot=False,type=''):
2015	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
2016	or multiple plots with waterfall and contour plots as options
2017	'''
2018	if not type:
2019	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
2020	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
2021	return
2022	superMinusOne = unichr(0xaf)+unichr(0xb9)
2023
2024	def OnPlotKeyPress(event):
2025	newPlot = False
2026	if event.key == 'u':
2027	if G2frame.Contour:
2028	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
2029	elif Pattern[0]['Offset'][0] < 100.:
2030	Pattern[0]['Offset'][0] += 1.
2031	elif event.key == 'd':
2032	if G2frame.Contour:
2033	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
2034	elif Pattern[0]['Offset'][0] > 0.:
2035	Pattern[0]['Offset'][0] -= 1.
2036	elif event.key == 'l':
2037	Pattern[0]['Offset'][1] -= 1.
2038	elif event.key == 'r':
2039	Pattern[0]['Offset'][1] += 1.
2040	elif event.key == 'o':
2041	Pattern[0]['Offset'] = [0,0]
2042	elif event.key == 'c':
2043	newPlot = True
2044	G2frame.Contour = not G2frame.Contour
2045	if not G2frame.Contour:
2046	G2frame.SinglePlot = False
2047	Pattern[0]['Offset'] = [0.,0.]
2048	elif event.key == 's':
2049	if G2frame.Contour:
2050	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2051	choice.sort()
2052	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2053	if dlg.ShowModal() == wx.ID_OK:
2054	sel = dlg.GetSelection()
2055	G2frame.ContourColor = choice[sel]
2056	else:
2057	G2frame.ContourColor = 'Paired'
2058	dlg.Destroy()
2059	else:
2060	G2frame.SinglePlot = not G2frame.SinglePlot
2061	elif event.key == 'i': #for smoothing contour plot
2062	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2063	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2064	'mitchell','sinc','lanczos']
2065	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2066	if dlg.ShowModal() == wx.ID_OK:
2067	sel = dlg.GetSelection()
2068	G2frame.Interpolate = choice[sel]
2069	else:
2070	G2frame.Interpolate = 'nearest'
2071	dlg.Destroy()
2072	elif event.key == 't' and not G2frame.Contour:
2073	G2frame.Legend = not G2frame.Legend
2074	PlotISFG(G2frame,newPlot=newPlot,type=type)
2075
2076	def OnKeyBox(event):
2077	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2078	event.key = cb.GetValue()[0]
2079	cb.SetValue(' key press')
2080	wx.CallAfter(OnPlotKeyPress,event)
2081	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2082
2083	def OnMotion(event):
2084	xpos = event.xdata
2085	if xpos: #avoid out of frame mouse position
2086	ypos = event.ydata
2087	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2088	try:
2089	if G2frame.Contour:
2090	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2091	else:
2092	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2093	except TypeError:
2094	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2095
2096	xylim = []
2097	try:
2098	plotNum = G2frame.G2plotNB.plotList.index(type)
2099	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2100	if not newPlot:
2101	Plot = Page.figure.gca() #get previous plot & get limits
2102	xylim = Plot.get_xlim(),Plot.get_ylim()
2103	Page.figure.clf()
2104	Plot = Page.figure.gca()
2105	except ValueError:
2106	newPlot = True
2107	G2frame.Cmax = 1.0
2108	Plot = G2frame.G2plotNB.addMpl(type).gca()
2109	plotNum = G2frame.G2plotNB.plotList.index(type)
2110	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2111	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2112	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2113
2114	Page.SetFocus()
2115	G2frame.G2plotNB.status.DestroyChildren()
2116	if G2frame.Contour:
2117	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2118	'i: interpolation method','s: color scheme','c: contour off')
2119	else:
2120	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2121	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2122	Page.keyPress = OnPlotKeyPress
2123	PatternId = G2frame.PatternId
2124	PickId = G2frame.PickId
2125	Plot.set_title(type)
2126	if type == 'G(R)':
2127	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2128	else:
2129	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2130	Plot.set_ylabel(r''+type,fontsize=14)
2131	colors=['b','g','r','c','m','k']
2132	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2133	Pattern = []
2134	if G2frame.SinglePlot:
2135	name = G2frame.PatternTree.GetItemText(PatternId)
2136	name = type+name[4:]
2137	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2138	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2139	if Pattern:
2140	Pattern.append(name)
2141	PlotList = [Pattern,]
2142	else:
2143	PlotList = []
2144	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2145	while item:
2146	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2147	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2148	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2149	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2150	if Pattern:
2151	Pattern.append(name)
2152	PlotList.append(Pattern)
2153	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2154	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2155	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2156	Xb = [0.,10.]
2157	Yb = [0.,-40.np.pinumbDen]
2158	Ymax = 0.01
2159	lenX = 0
2160	for Pattern in PlotList:
2161	try:
2162	xye = Pattern[1]
2163	except IndexError:
2164	return
2165	Ymax = max(Ymax,max(xye[1]))
2166	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2167	if G2frame.Contour:
2168	ContourZ = []
2169	ContourY = []
2170	Nseq = 0
2171	for N,Pattern in enumerate(PlotList):
2172	xye = Pattern[1]
2173	if PickId:
2174	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2175	X = xye[0]
2176	if not lenX:
2177	lenX = len(X)
2178	Y = xye[1]+offset*N
2179	if G2frame.Contour:
2180	if lenX == len(X):
2181	ContourY.append(N)
2182	ContourZ.append(Y)
2183	ContourX = X
2184	Nseq += 1
2185	Plot.set_ylabel('Data sequence',fontsize=12)
2186	else:
2187	X = xye[0]+Pattern[0]['Offset'][1].005N
2188	if ifpicked:
2189	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2190	Page.canvas.SetToolTipString('')
2191	else:
2192	if G2frame.Legend:
2193	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2194	else:
2195	Plot.plot(X,Y,colors[N%6],picker=False)
2196	if type == 'G(R)':
2197	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2198	elif type == 'F(Q)':
2199	Plot.axhline(0.,color=wx.BLACK)
2200	elif type == 'S(Q)':
2201	Plot.axhline(1.,color=wx.BLACK)
2202	if G2frame.Contour:
2203	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2204	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2205	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2206	Page.figure.colorbar(Img)
2207	elif G2frame.Legend:
2208	Plot.legend(loc='best')
2209	if not newPlot:
2210	Page.toolbar.push_current()
2211	Plot.set_xlim(xylim[0])
2212	Plot.set_ylim(xylim[1])
2213	xylim = []
2214	Page.toolbar.push_current()
2215	Page.toolbar.draw()
2216	else:
2217	Page.canvas.draw()
2218
2219	################################################################################
2220	##### PlotCalib
2221	################################################################################
2222
2223	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2224	'''plot of CW or TOF peak calibration
2225	'''
2226	def OnMotion(event):
2227	xpos = event.xdata
2228	if xpos: #avoid out of frame mouse position
2229	ypos = event.ydata
2230	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2231	try:
2232	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2233	except TypeError:
2234	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2235	found = []
2236	wid = 1
2237	view = Page.toolbar._views.forward()
2238	if view:
2239	view = view[0][:2]
2240	wid = view[1]-view[0]
2241	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2242	if len(found):
2243	pos = found[0][1]
2244	if 'C' in Inst['Type'][0]:
2245	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2246	else:
2247	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2248	else:
2249	Page.canvas.SetToolTipString('')
2250
2251	Title = 'Position calibration'
2252	try:
2253	plotNum = G2frame.G2plotNB.plotList.index(Title)
2254	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2255	if not newPlot:
2256	Plot = Page.figure.gca()
2257	xylim = Plot.get_xlim(),Plot.get_ylim()
2258	Page.figure.clf()
2259	Plot = Page.figure.gca()
2260	except ValueError:
2261	newPlot = True
2262	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2263	plotNum = G2frame.G2plotNB.plotList.index(Title)
2264	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2265	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2266
2267	Page.Choice = None
2268	Page.SetFocus()
2269	G2frame.G2plotNB.status.DestroyChildren()
2270	Plot.set_title(Title)
2271	Plot.set_xlabel(r'd-spacing',fontsize=14)
2272	if 'C' in Inst['Type'][0]:
2273	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2274	else:
2275	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2276	for ixy,xyw in enumerate(XY):
2277	if len(xyw) > 2:
2278	X,Y,W = xyw
2279	else:
2280	X,Y = xyw
2281	W = 0.
2282	Yc = G2lat.Dsp2pos(Inst,X)
2283	if 'C' in Inst['Type'][0]:
2284	Y = Y-Yc
2285	E = Sigs[ixy]
2286	bin = W/2.
2287	else:
2288	Y = (Y-Yc)/Yc
2289	E = Sigs[ixy]/Yc
2290	bin = W/(2.*Yc)
2291	if E:
2292	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2293	if ixy:
2294	Plot.plot(X,Y,'kx',picker=3)
2295	else:
2296	Plot.plot(X,Y,'kx',label='peak')
2297	if W:
2298	if ixy:
2299	Plot.plot(X,bin,'b+')
2300	else:
2301	Plot.plot(X,bin,'b+',label='bin width')
2302	Plot.plot(X,-bin,'b+')
2303	Plot.axhline(0.,color='r',linestyle='--')
2304	Plot.legend(loc='best')
2305	if not newPlot:
2306	Page.toolbar.push_current()
2307	Plot.set_xlim(xylim[0])
2308	Plot.set_ylim(xylim[1])
2309	# xylim = []
2310	Page.toolbar.push_current()
2311	Page.toolbar.draw()
2312	else:
2313	Page.canvas.draw()
2314
2315	################################################################################
2316	##### PlotXY
2317	################################################################################
2318
2319	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2320	'''simple plot of xy data, used for diagnostic purposes
2321	'''
2322	def OnMotion(event):
2323	xpos = event.xdata
2324	if xpos: #avoid out of frame mouse position
2325	ypos = event.ydata
2326	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2327	try:
2328	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2329	except TypeError:
2330	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2331
2332	try:
2333	plotNum = G2frame.G2plotNB.plotList.index(Title)
2334	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2335	if not newPlot:
2336	Plot = Page.figure.gca()
2337	xylim = Plot.get_xlim(),Plot.get_ylim()
2338	Page.figure.clf()
2339	Plot = Page.figure.gca()
2340	except ValueError:
2341	newPlot = True
2342	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2343	plotNum = G2frame.G2plotNB.plotList.index(Title)
2344	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2345	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2346
2347	Page.Choice = None
2348	Page.SetFocus()
2349	G2frame.G2plotNB.status.DestroyChildren()
2350	Plot.set_title(Title)
2351	if labelX:
2352	Plot.set_xlabel(r''+labelX,fontsize=14)
2353	else:
2354	Plot.set_xlabel(r'X',fontsize=14)
2355	if labelY:
2356	Plot.set_ylabel(r''+labelY,fontsize=14)
2357	else:
2358	Plot.set_ylabel(r'Y',fontsize=14)
2359	colors=['b','g','r','c','m','k']
2360	for ixy,xy in enumerate(XY):
2361	X,Y = xy
2362	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2363	if len(XY2):
2364	for ixy,xy in enumerate(XY2):
2365	X,Y = xy
2366	Plot.plot(X,Y,colors[ixy%6],picker=False)
2367	if not newPlot:
2368	Page.toolbar.push_current()
2369	Plot.set_xlim(xylim[0])
2370	Plot.set_ylim(xylim[1])
2371	xylim = []
2372	Page.toolbar.push_current()
2373	Page.toolbar.draw()
2374	else:
2375	Page.canvas.draw()
2376
2377	def PlotXYZ(G2frame,XY,Z,labelX=None,labelY=None,newPlot=False,Title=''):
2378	'''simple contour plot of xyz data, used for diagnostic purposes
2379	'''
2380	def OnMotion(event):
2381	xpos = event.xdata
2382	if xpos: #avoid out of frame mouse position
2383	ypos = event.ydata
2384	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2385	ix = int(Nxy[0]*(xpos-Xmin)+0.5)
2386	iy = int(Nxy[1]*(ypos-Ymin)+0.5)
2387	try:
2388	G2frame.G2plotNB.status.SetStatusText('%s =%9.3f %s =%9.3f val =%9.3f'% \
2389	(labelX,xpos,labelY,ypos,Z[ix,iy]),1)
2390	except TypeError:
2391	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2392
2393	try:
2394	plotNum = G2frame.G2plotNB.plotList.index(Title)
2395	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2396	if not newPlot:
2397	Plot = Page.figure.gca()
2398	xylim = Plot.get_xlim(),Plot.get_ylim()
2399	Page.figure.clf()
2400	Plot = Page.figure.gca()
2401	except ValueError:
2402	newPlot = True
2403	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2404	plotNum = G2frame.G2plotNB.plotList.index(Title)
2405	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2406	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2407
2408	Page.Choice = None
2409	Page.SetFocus()
2410	G2frame.G2plotNB.status.DestroyChildren()
2411	Nxy = Z.shape
2412	Xmin = np.min(XY[0])
2413	Xmax = np.max(XY[0])
2414	Ymin = np.min(XY.T[0])
2415	Ymax = np.max(XY.T[0])
2416	Plot.set_title(Title)
2417	if labelX:
2418	Plot.set_xlabel(r''+labelX,fontsize=14)
2419	else:
2420	Plot.set_xlabel(r'X',fontsize=14)
2421	if labelY:
2422	Plot.set_ylabel(r''+labelY,fontsize=14)
2423	else:
2424	Plot.set_ylabel(r'Y',fontsize=14)
2425	Img = Plot.imshow(Z.T,cmap='Paired',interpolation='nearest',origin='lower', \
2426	aspect='auto',extent=[Xmin,Xmax,Ymin,Ymax])
2427	Page.figure.colorbar(Img)
2428	if not newPlot:
2429	Page.toolbar.push_current()
2430	Plot.set_xlim(xylim[0])
2431	Plot.set_ylim(xylim[1])
2432	xylim = []
2433	Page.toolbar.push_current()
2434	Page.toolbar.draw()
2435	else:
2436	Page.canvas.draw()
2437
2438	################################################################################
2439	##### PlotStrain
2440	################################################################################
2441
2442	def PlotStrain(G2frame,data,newPlot=False):
2443	'''plot of strain data, used for diagnostic purposes
2444	'''
2445	def OnMotion(event):
2446	xpos = event.xdata
2447	if xpos: #avoid out of frame mouse position
2448	ypos = event.ydata
2449	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2450	try:
2451	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2452	except TypeError:
2453	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2454
2455	try:
2456	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2457	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2458	if not newPlot:
2459	Plot = Page.figure.gca()
2460	xylim = Plot.get_xlim(),Plot.get_ylim()
2461	Page.figure.clf()
2462	Plot = Page.figure.gca()
2463	except ValueError:
2464	newPlot = True
2465	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2466	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2467	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2468	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2469
2470	Page.Choice = None
2471	Page.SetFocus()
2472	G2frame.G2plotNB.status.DestroyChildren()
2473	Plot.set_title('Strain')
2474	Plot.set_ylabel(r'd-spacing',fontsize=14)
2475	Plot.set_xlabel(r'Azimuth',fontsize=14)
2476	colors=['b','g','r','c','m','k']
2477	for N,item in enumerate(data['d-zero']):
2478	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2479	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2480	Y,X = np.array(item['ImtaCalc'])
2481	Plot.plot(X,Y,colors[N%6],picker=False)
2482	if not newPlot:
2483	Page.toolbar.push_current()
2484	Plot.set_xlim(xylim[0])
2485	Plot.set_ylim(xylim[1])
2486	xylim = []
2487	Page.toolbar.push_current()
2488	Page.toolbar.draw()
2489	else:
2490	Page.canvas.draw()
2491
2492	################################################################################
2493	##### PlotSASDSizeDist
2494	################################################################################
2495
2496	def PlotSASDSizeDist(G2frame):
2497
2498	def OnPageChanged(event):
2499	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2500	if 'Powder' in PlotText:
2501	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2502	elif 'Size' in PlotText:
2503	PlotSASDSizeDist(G2frame)
2504
2505	def OnMotion(event):
2506	xpos = event.xdata
2507	if xpos: #avoid out of frame mouse position
2508	ypos = event.ydata
2509	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2510	try:
2511	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2512	except TypeError:
2513	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2514
2515	try:
2516	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2517	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2518	Page.figure.clf()
2519	Plot = Page.figure.gca() #get a fresh plot after clf()
2520	except ValueError:
2521	newPlot = True
2522	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2523	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2524	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2525	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2526	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2527	Page.Choice = None
2528	Page.SetFocus()
2529	PatternId = G2frame.PatternId
2530	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2531	Bins,Dbins,BinMag = data['Size']['Distribution']
2532	Plot.set_title('Size Distribution')
2533	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2534	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2535	if data['Size']['logBins']:
2536	Plot.set_xscale("log",nonposy='mask')
2537	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2538	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2539	if 'Size Calc' in data:
2540	Rbins,Dist = data['Size Calc']
2541	for i in range(len(Rbins)):
2542	if len(Rbins[i]):
2543	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2544	Page.canvas.draw()
2545
2546	################################################################################
2547	##### PlotPowderLines
2548	################################################################################
2549
2550	def PlotPowderLines(G2frame):
2551	''' plotting of powder lines (i.e. no powder pattern) as sticks
2552	'''
2553
2554	def OnMotion(event):
2555	xpos = event.xdata
2556	if xpos: #avoid out of frame mouse position
2557	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2558	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2559	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2560	found = []
2561	if len(G2frame.HKL):
2562	view = Page.toolbar._views.forward()[0][:2]
2563	wid = view[1]-view[0]
2564	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2565	if len(found):
2566	h,k,l = found[0][:3]
2567	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2568	else:
2569	Page.canvas.SetToolTipString('')
2570
2571	try:
2572	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2573	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2574	Page.figure.clf()
2575	Plot = Page.figure.gca()
2576	except ValueError:
2577	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2578	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2579	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2580	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2581
2582	Page.Choice = None
2583	Page.SetFocus()
2584	Plot.set_title('Powder Pattern Lines')
2585	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2586	PickId = G2frame.PickId
2587	PatternId = G2frame.PatternId
2588	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2589	for peak in peaks:
2590	Plot.axvline(peak[0],color='b')
2591	for hkl in G2frame.HKL:
2592	Plot.axvline(hkl[-2],color='r',dashes=(5,5))
2593	xmin = peaks[0][0]
2594	xmax = peaks[-1][0]
2595	delt = xmax-xmin
2596	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2597	Plot.set_xlim(xlim)
2598	Page.canvas.draw()
2599	Page.toolbar.push_current()
2600
2601	################################################################################
2602	##### PlotPeakWidths
2603	################################################################################
2604
2605	def PlotPeakWidths(G2frame):
2606	''' Plotting of instrument broadening terms as function of 2-theta
2607	Seen when "Instrument Parameters" chosen from powder pattern data tree
2608	'''
2609	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2610	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2611	# 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.)
2612	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2613	PatternId = G2frame.PatternId
2614	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2615	if limitID:
2616	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2617	else:
2618	return
2619	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2620	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2621	if 'PKS' in Parms['Type'][0]:
2622	return
2623	elif 'T' in Parms['Type'][0]:
2624	difC = Parms['difC'][0]
2625	else:
2626	lam = G2mth.getWave(Parms)
2627	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2628	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2629	except TypeError:
2630	print "Your peak list needs reformatting...",
2631	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2632	G2frame.PatternTree.SelectItem(item)
2633	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2634	G2frame.PatternTree.SelectItem(item)
2635	print "done"
2636	return
2637	try:
2638	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2639	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2640	Page.figure.clf()
2641	Plot = Page.figure.gca()
2642	except ValueError:
2643	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2644	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2645	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2646	Page.Choice = None
2647	Page.SetFocus()
2648
2649	Page.canvas.SetToolTipString('')
2650	colors=['b','g','r','c','m','k']
2651	X = []
2652	Y = []
2653	Z = []
2654	W = []
2655	if 'C' in Parms['Type'][0]:
2656	Plot.set_title('Instrument and sample peak widths')
2657	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2658	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2659	try:
2660	Xmin,Xmax = limits[1]
2661	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2662	Q = 4.np.pinpsind(X/2.)/lam
2663	Z = np.ones_like(X)
2664	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2665	s = np.sqrt(data[4])*np.pi/18000. #var -> sig(radians)
2666	g = data[6]*np.pi/18000. #centideg -> radians
2667	G = G2pwd.getgamFW(g,s)/2. #delt-theta
2668	Y = s/nptand(X/2.)
2669	Z = g/nptand(X/2.)
2670	W = G/nptand(X/2.)
2671	Plot.plot(Q,Y,color='r',label='Gaussian')
2672	Plot.plot(Q,Z,color='g',label='Lorentzian')
2673	Plot.plot(Q,W,color='b',label='G+L')
2674
2675	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2676	sf = np.sqrt(fit[4])*np.pi/18000.
2677	gf = fit[6]*np.pi/18000.
2678	Gf = G2pwd.getgamFW(gf,sf)/2.
2679	Yf = sf/nptand(X/2.)
2680	Zf = gf/nptand(X/2.)
2681	Wf = Gf/nptand(X/2.)
2682	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2683	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2684	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2685
2686	X = []
2687	Y = []
2688	Z = []
2689	W = []
2690	V = []
2691	for peak in peaks:
2692	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2693	try:
2694	s = math.sqrt(peak[4])*math.pi/18000.
2695	except ValueError:
2696	s = 0.01
2697	g = peak[6]*math.pi/18000.
2698	G = G2pwd.getgamFW(g,s)/2.
2699	Y.append(s/tand(peak[0]/2.))
2700	Z.append(g/tand(peak[0]/2.))
2701	W.append(G/tand(peak[0]/2.))
2702	if len(peaks):
2703	Plot.plot(X,Y,'+',color='r',label='G peak')
2704	Plot.plot(X,Z,'+',color='g',label='L peak')
2705	Plot.plot(X,W,'+',color='b',label='G+L peak')
2706	Plot.legend(loc='best')
2707	Page.canvas.draw()
2708	except ValueError:
2709	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2710	'%.3f'%(2*theta)
2711	G2frame.G2plotNB.Delete('Peak Widths')
2712	else: #'T'OF
2713	Plot.set_title('Instrument and sample peak coefficients')
2714	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2715	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2716	Xmin,Xmax = limits[1]
2717	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2718	Z = np.ones_like(T)
2719	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2720	ds = T/difC
2721	Q = 2.*np.pi/ds
2722	A = data[4]
2723	B = data[6]
2724	S = 1.17741*np.sqrt(data[8])/T
2725	G = data[10]/T
2726	Plot.plot(Q,A,color='r',label='Alpha')
2727	Plot.plot(Q,B,color='g',label='Beta')
2728	Plot.plot(Q,S,color='b',label='Gaussian')
2729	Plot.plot(Q,G,color='m',label='Lorentzian')
2730
2731	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2732	ds = T/difC
2733	Q = 2.*np.pi/ds
2734	Af = fit[4]
2735	Bf = fit[6]
2736	Sf = 1.17741*np.sqrt(fit[8])/T
2737	Gf = fit[10]/T
2738	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2739	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2740	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2741	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2742
2743	T = []
2744	A = []
2745	B = []
2746	S = []
2747	G = []
2748	W = []
2749	Q = []
2750	V = []
2751	for peak in peaks:
2752	T.append(peak[0])
2753	A.append(peak[4])
2754	B.append(peak[6])
2755	Q.append(2.np.pidifC/peak[0])
2756	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2757	G.append(peak[10]/peak[0])
2758
2759
2760	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2761	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2762	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2763	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2764	Plot.legend(loc='best')
2765	Page.canvas.draw()
2766
2767
2768	################################################################################
2769	##### PlotSizeStrainPO
2770	################################################################################
2771
2772	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2773	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2774	'''
2775
2776	PatternId = G2frame.PatternId
2777	generalData = data['General']
2778	SGData = generalData['SGData']
2779	SGLaue = SGData['SGLaue']
2780	if Start: #initialize the spherical harmonics qlmn arrays
2781	ptx.pyqlmninit()
2782	Start = False
2783	# MuStrKeys = G2spc.MustrainNames(SGData)
2784	cell = generalData['Cell'][1:]
2785	A,B = G2lat.cell2AB(cell[:6])
2786	Vol = cell[6]
2787	useList = data['Histograms']
2788	phase = generalData['Name']
2789	plotType = generalData['Data plot type']
2790	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2791	for ptype in plotDict:
2792	G2frame.G2plotNB.Delete(ptype)
2793	if plotType in ['None'] or not useList:
2794	return
2795	if hist == '':
2796	hist = useList.keys()[0]
2797	numPlots = len(useList)
2798
2799	try:
2800	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2801	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2802	Page.figure.clf()
2803	Plot = Page.figure.gca()
2804	if not Page.IsShown():
2805	Page.Show()
2806	except ValueError:
2807	if plotType in ['Mustrain','Size']:
2808	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2809	else:
2810	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2811	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2812	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2813	Page.Choice = None
2814	G2frame.G2plotNB.status.SetStatusText('',1)
2815
2816	PHI = np.linspace(0.,360.,30,True)
2817	PSI = np.linspace(0.,180.,30,True)
2818	X = np.outer(npsind(PHI),npsind(PSI))
2819	Y = np.outer(npcosd(PHI),npsind(PSI))
2820	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2821	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2822	coeff = useList[hist][plotDict[plotType]]
2823	except KeyError:
2824	return
2825	if plotType in ['Mustrain','Size']:
2826	if coeff[0] == 'isotropic':
2827	X *= coeff[1][0]
2828	Y *= coeff[1][0]
2829	Z *= coeff[1][0]
2830	elif coeff[0] == 'uniaxial':
2831
2832	def uniaxCalc(xyz,iso,aniso,axes):
2833	Z = np.array(axes)
2834	cp = abs(np.dot(xyz,Z))
2835	sp = np.sqrt(1.-cp**2)
2836	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2837	return R*xyz
2838
2839	iso,aniso = coeff[1][:2]
2840	axes = np.inner(A,np.array(coeff[3]))
2841	axes /= nl.norm(axes)
2842	Shkl = np.array(coeff[1])
2843	XYZ = np.dstack((X,Y,Z))
2844	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2845	X,Y,Z = np.dsplit(XYZ,3)
2846	X = X[:,:,0]
2847	Y = Y[:,:,0]
2848	Z = Z[:,:,0]
2849
2850	elif coeff[0] == 'ellipsoidal':
2851
2852	def ellipseCalc(xyz,E,R):
2853	XYZ = xyz*E.T
2854	return np.inner(XYZ.T,R)
2855
2856	S6 = coeff[4]
2857	Sij = G2lat.U6toUij(S6)
2858	E,R = nl.eigh(Sij)
2859	XYZ = np.dstack((X,Y,Z))
2860	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2861	X,Y,Z = np.dsplit(XYZ,3)
2862	X = X[:,:,0]
2863	Y = Y[:,:,0]
2864	Z = Z[:,:,0]
2865
2866	elif coeff[0] == 'generalized':
2867
2868	def genMustrain(xyz,SGData,A,Shkl):
2869	uvw = np.inner(A.T,xyz)
2870	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2871	Sum = np.sum(np.multiply(Shkl,Strm))
2872	Sum = np.where(Sum > 0.01,Sum,0.01)
2873	Sum = np.sqrt(Sum)
2874	return Sum*xyz
2875
2876	Shkl = np.array(coeff[4])
2877	if np.any(Shkl):
2878	XYZ = np.dstack((X,Y,Z))
2879	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2880	X,Y,Z = np.dsplit(XYZ,3)
2881	X = X[:,:,0]
2882	Y = Y[:,:,0]
2883	Z = Z[:,:,0]
2884
2885	if np.any(X) and np.any(Y) and np.any(Z):
2886	errFlags = np.seterr(all='ignore')
2887	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2888	np.seterr(all='ignore')
2889	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2890	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2891	Plot.set_xlim3d(XYZlim)
2892	Plot.set_ylim3d(XYZlim)
2893	Plot.set_zlim3d(XYZlim)
2894	Plot.set_aspect('equal')
2895	if plotType == 'Size':
2896	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2897	Plot.set_xlabel(r'X, $\mu$m')
2898	Plot.set_ylabel(r'Y, $\mu$m')
2899	Plot.set_zlabel(r'Z, $\mu$m')
2900	else:
2901	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2902	Plot.set_xlabel(r'X, $\mu$strain')
2903	Plot.set_ylabel(r'Y, $\mu$strain')
2904	Plot.set_zlabel(r'Z, $\mu$strain')
2905	else:
2906	h,k,l = generalData['POhkl']
2907	if coeff[0] == 'MD':
2908	print 'March-Dollase preferred orientation plot'
2909
2910	else:
2911	PH = np.array(generalData['POhkl'])
2912	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2913	SHCoef = {}
2914	for item in coeff[5]:
2915	L,N = eval(item.strip('C'))
2916	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2917	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2918	X = np.linspace(0,90.0,26)
2919	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2920	Plot.plot(X,Y,color='k',label=str(PH))
2921	Plot.legend(loc='best')
2922	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2923	Plot.set_xlabel(r'$\psi$',fontsize=16)
2924	Plot.set_ylabel('MRD',fontsize=14)
2925	Page.canvas.draw()
2926
2927	################################################################################
2928	##### PlotTexture
2929	################################################################################
2930
2931	def PlotTexture(G2frame,data,Start=False):
2932	'''Pole figure, inverse pole figure plotting.
2933	dict generalData contains all phase info needed which is in data
2934	'''
2935
2936	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2937	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2938	PatternId = G2frame.PatternId
2939	generalData = data['General']
2940	SGData = generalData['SGData']
2941	pName = generalData['Name']
2942	textureData = generalData['SH Texture']
2943	G2frame.G2plotNB.Delete('Texture')
2944	if not textureData['Order']:
2945	return #no plot!!
2946	SHData = generalData['SH Texture']
2947	SHCoef = SHData['SH Coeff'][1]
2948	cell = generalData['Cell'][1:7]
2949	Amat,Bmat = G2lat.cell2AB(cell)
2950	sq2 = 1.0/math.sqrt(2.0)
2951
2952	def rp2xyz(r,p):
2953	z = npcosd(r)
2954	xy = np.sqrt(1.-z**2)
2955	return xynpsind(p),xynpcosd(p),z
2956
2957	def OnMotion(event):
2958	SHData = data['General']['SH Texture']
2959	if event.xdata and event.ydata: #avoid out of frame errors
2960	xpos = event.xdata
2961	ypos = event.ydata
2962	if 'Inverse' in SHData['PlotType']:
2963	r = xpos2+ypos2
2964	if r <= 1.0:
2965	if 'equal' in G2frame.Projection:
2966	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2967	else:
2968	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2969	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2970	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2971	y,x,z = list(xyz/np.max(np.abs(xyz)))
2972
2973	G2frame.G2plotNB.status.SetFields(['',
2974	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2975
2976	elif 'Axial' in SHData['PlotType']:
2977	pass
2978
2979	else: #ordinary pole figure
2980	z = xpos2+ypos2
2981	if z <= 1.0:
2982	z = np.sqrt(z)
2983	if 'equal' in G2frame.Projection:
2984	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2985	else:
2986	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2987	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2988	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2989
2990	try:
2991	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2992	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2993	Page.figure.clf()
2994	Plot = Page.figure.gca()
2995	if not Page.IsShown():
2996	Page.Show()
2997	except ValueError:
2998	if '3D' in SHData['PlotType']:
2999	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
3000	else:
3001	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
3002	plotNum = G2frame.G2plotNB.plotList.index('Texture')
3003	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3004	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3005
3006	Page.Choice = None
3007	Page.SetFocus()
3008	G2frame.G2plotNB.status.SetFields(['',''])
3009	PH = np.array(SHData['PFhkl'])
3010	phi,beta = G2lat.CrsAng(PH,cell,SGData)
3011	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
3012	if not np.any(ODFln):
3013	return
3014	PX = np.array(SHData['PFxyz'])
3015	gam = atan2d(PX[0],PX[1])
3016	xy = math.sqrt(PX[0]2+PX[1]2)
3017	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
3018	psi = asind(xy/xyz)
3019	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
3020	if 'Axial' in SHData['PlotType']:
3021	X = np.linspace(0,90.0,26)
3022	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
3023	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
3024	Plot.legend(loc='best')
3025	h,k,l = SHData['PFhkl']
3026	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
3027	Plot.set_xlabel(r'$\psi$',fontsize=16)
3028	Plot.set_ylabel('MRD',fontsize=14)
3029
3030	else:
3031	npts = 201
3032	if 'Inverse' in SHData['PlotType']:
3033	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3034	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3035	if 'equal' in G2frame.Projection:
3036	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3037	else:
3038	R = np.where(R <= 1.,2.*npatand(R),0.0)
3039	Z = np.zeros_like(R)
3040	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
3041	Z = np.reshape(Z,(npts,npts))
3042	try:
3043	CS = Plot.contour(Y,X,Z,aspect='equal')
3044	Plot.clabel(CS,fontsize=9,inline=1)
3045	except ValueError:
3046	pass
3047	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3048	Page.figure.colorbar(Img)
3049	x,y,z = SHData['PFxyz']
3050	Plot.axis('off')
3051	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
3052	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3053
3054	elif '3D' in SHData['PlotType']:
3055	PSI,GAM = np.mgrid[0:31,0:31]
3056	PSI = PSI.flatten()*6.
3057	GAM = GAM.flatten()*12.
3058	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
3059	GAM = np.linspace(0.,360.,31,True)
3060	PSI = np.linspace(0.,180.,31,True)
3061	X = np.outer(npsind(GAM),npsind(PSI))*P.T
3062	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
3063	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
3064	h,k,l = SHData['PFhkl']
3065
3066	if np.any(X) and np.any(Y) and np.any(Z):
3067	errFlags = np.seterr(all='ignore')
3068	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
3069	np.seterr(all='ignore')
3070	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
3071	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
3072	Plot.set_xlim3d(XYZlim)
3073	Plot.set_ylim3d(XYZlim)
3074	Plot.set_zlim3d(XYZlim)
3075	Plot.set_aspect('equal')
3076	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
3077	Plot.set_xlabel(r'X, MRD')
3078	Plot.set_ylabel(r'Y, MRD')
3079	Plot.set_zlabel(r'Z, MRD')
3080	else:
3081	PFproj = textureData.get('PFproj','XY')
3082	PRrev = textureData.get('PFrev',False)
3083	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3084	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3085	if 'equal' in G2frame.Projection:
3086	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3087	else:
3088	R = np.where(R <= 1.,2.*npatand(R),0.0)
3089	Z = np.zeros_like(R)
3090	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
3091	Z = np.reshape(Z,(npts,npts))
3092	try:
3093	CS = Plot.contour(Y,X,Z,aspect='equal')
3094	Plot.clabel(CS,fontsize=9,inline=1)
3095	except ValueError:
3096	pass
3097	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3098	Page.figure.colorbar(Img)
3099	h,k,l = SHData['PFhkl']
3100	Plot.axis('off')
3101	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
3102	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3103	Page.canvas.draw()
3104
3105	################################################################################
3106	##### Plot Modulation
3107	################################################################################
3108
3109	def ModulationPlot(G2frame,data,atom,ax,off=0):
3110	global Off,Atom,Ax,Slab,Off
3111	Off = off
3112	Atom = atom
3113	Ax = ax
3114
3115	def OnMotion(event):
3116	xpos = event.xdata
3117	if xpos: #avoid out of frame mouse position
3118	ypos = event.ydata
3119	ix = int(round(xpos*10))
3120	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3121	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3122	try:
3123	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3124	# GSASIIpath.IPyBreak()
3125	except (TypeError,IndexError):
3126	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3127
3128	def OnPlotKeyPress(event):
3129	global Off,Atom,Ax
3130	newPlot = False
3131	if event.key == '0':
3132	Off = 0
3133	elif event.key in ['+','=']:
3134	Off += 1
3135	elif event.key == '-':
3136	Off -= 1
3137	elif event.key in ['l','r',] and mapData['Flip']:
3138	roll = 1
3139	if event.key == 'l':
3140	roll = -1
3141	rho = Map['rho']
3142	Map['rho'] = np.roll(rho,roll,axis=3)
3143	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3144
3145	try:
3146	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3147	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3148	Page.figure.clf()
3149	Plot = Page.figure.gca()
3150	if not Page.IsShown():
3151	Page.Show()
3152	except ValueError:
3153	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3154	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3155	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3156	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3157	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3158
3159	Page.SetFocus()
3160	General = data['General']
3161	cx,ct,cs,cia = General['AtomPtrs']
3162	mapData = General['Map']
3163	if mapData['Flip']:
3164	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3165	else:
3166	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3167	Page.keyPress = OnPlotKeyPress
3168	Map = General['4DmapData']
3169	MapType = mapData['MapType']
3170	rhoSize = np.array(Map['rho'].shape)
3171	atxyz = np.array(atom[cx:cx+3])
3172	waveType = atom[-1]['SS1']['waveType']
3173	Spos = atom[-1]['SS1']['Spos']
3174	tau = np.linspace(0.,2.,101)
3175	wave = np.zeros((3,101))
3176	if len(Spos):
3177	scof = []
3178	ccof = []
3179	for i,spos in enumerate(Spos):
3180	if waveType in ['ZigZag','Block'] and not i:
3181	Tminmax = spos[0][:2]
3182	XYZmax = np.array(spos[0][2:])
3183	if waveType == 'Block':
3184	wave = G2mth.posBlock(tau,Tminmax,XYZmax).T
3185	elif waveType == 'ZigZag':
3186	wave = G2mth.posZigZag(tau,Tminmax,XYZmax).T
3187	else:
3188	scof.append(spos[0][:3])
3189	ccof.append(spos[0][3:])
3190	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
3191	if mapData['Flip']:
3192	Title = 'Charge flip'
3193	else:
3194	Title = MapType
3195	Title += ' map for atom '+atom[0]+ \
3196	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3197	ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
3198	ix += (rhoSize[:3]/2)
3199	ix = ix%rhoSize[:3]
3200	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3201	ix = rhoSize[:3]/2
3202	ib = 4
3203	hdx = [2,2,2] #this needs to be something for an offset correction on atom positions
3204	if Ax == 'x':
3205	Doff = (hdx[0]+Off)*.005
3206	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3207	Plot.plot(tau,wave[0])
3208	elif Ax == 'y':
3209	Doff = (hdx[1]+Off)*.005
3210	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3211	Plot.plot(tau,wave[1])
3212	elif Ax == 'z':
3213	Doff = (hdx[2]+Off)*.005
3214	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3215	Plot.plot(tau,wave[2])
3216	Plot.set_title(Title)
3217	Plot.set_xlabel('t')
3218	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3219	Slab = np.hstack((slab,slab,slab))
3220	acolor = mpl.cm.get_cmap('RdYlGn')
3221	if 'delt' in MapType:
3222	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff),cmap=acolor)
3223	else:
3224	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff))
3225	Plot.set_ylim([-0.25,0.25])
3226	Page.canvas.draw()
3227
3228	################################################################################
3229	##### PlotCovariance
3230	################################################################################
3231
3232	def PlotCovariance(G2frame,Data):
3233	'needs a doc string'
3234	if not Data:
3235	print 'No covariance matrix available'
3236	return
3237	varyList = Data['varyList']
3238	values = Data['variables']
3239	Xmax = len(varyList)
3240	covMatrix = Data['covMatrix']
3241	sig = np.sqrt(np.diag(covMatrix))
3242	xvar = np.outer(sig,np.ones_like(sig))
3243	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3244	title = ' for\n'+Data['title']
3245	newAtomDict = Data.get('newAtomDict',{})
3246	G2frame.G2plotNB.Delete('Covariance')
3247
3248
3249	def OnPlotKeyPress(event):
3250	newPlot = False
3251	if event.key == 's':
3252	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3253	choice.sort()
3254	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3255	if dlg.ShowModal() == wx.ID_OK:
3256	sel = dlg.GetSelection()
3257	G2frame.VcovColor = choice[sel]
3258	else:
3259	G2frame.VcovColor = 'RdYlGn'
3260	dlg.Destroy()
3261	PlotCovariance(G2frame,Data)
3262
3263	def OnMotion(event):
3264	if event.button:
3265	ytics = imgAx.get_yticks()
3266	ytics = np.where(ytics<len(varyList),ytics,-1)
3267	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3268	imgAx.set_yticklabels(ylabs)
3269	if event.xdata and event.ydata: #avoid out of frame errors
3270	xpos = int(event.xdata+.5)
3271	ypos = int(event.ydata+.5)
3272	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3273	if xpos == ypos:
3274	value = values[xpos]
3275	name = varyList[xpos]
3276	if varyList[xpos] in newAtomDict:
3277	name,value = newAtomDict[name]
3278	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3279	else:
3280	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3281	Page.canvas.SetToolTipString(msg)
3282	G2frame.G2plotNB.status.SetFields(['',msg])
3283
3284	try:
3285	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3286	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3287	Page.figure.clf()
3288	Plot = Page.figure.gca()
3289	if not Page.IsShown():
3290	Page.Show()
3291	except ValueError:
3292	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3293	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3294	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3295	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3296	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3297	Page.Choice = ['s: to change colors']
3298	Page.keyPress = OnPlotKeyPress
3299	Page.SetFocus()
3300	G2frame.G2plotNB.status.SetFields(['',''])
3301	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3302	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3303	vmin=-1.,vmax=1.)
3304	imgAx = Img.get_axes()
3305	ytics = imgAx.get_yticks()
3306	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3307	imgAx.set_yticklabels(ylabs)
3308	colorBar = Page.figure.colorbar(Img)
3309	Plot.set_title('V-Cov matrix'+title)
3310	Plot.set_xlabel('Variable number')
3311	Plot.set_ylabel('Variable name')
3312	Page.canvas.draw()
3313
3314	################################################################################
3315	##### PlotTorsion
3316	################################################################################
3317
3318	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3319	'needs a doc string'
3320
3321	global names
3322	names = Names
3323	sum = np.sum(Torsion)
3324	torsion = np.log(2*Torsion+1.)/sum
3325	tMin = np.min(torsion)
3326	tMax = np.max(torsion)
3327	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3328	X = np.linspace(0.,360.,num=45)
3329
3330	def OnPick(event):
3331	ind = event.ind[0]
3332	msg = 'atoms:'+names[ind]
3333	Page.canvas.SetToolTipString(msg)
3334	try:
3335	page = G2frame.dataDisplay.GetSelection()
3336	except:
3337	return
3338	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3339	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3340	torGrid.ClearSelection()
3341	for row in range(torGrid.GetNumberRows()):
3342	if names[ind] in torGrid.GetCellValue(row,0):
3343	torGrid.SelectRow(row)
3344	torGrid.ForceRefresh()
3345
3346	def OnMotion(event):
3347	if event.xdata and event.ydata: #avoid out of frame errors
3348	xpos = event.xdata
3349	ypos = event.ydata
3350	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3351	Page.canvas.SetToolTipString(msg)
3352
3353	try:
3354	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3355	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3356	Page.figure.clf()
3357	Plot = Page.figure.gca()
3358	if not Page.IsShown():
3359	Page.Show()
3360	except ValueError:
3361	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3362	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3363	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3364	Page.canvas.mpl_connect('pick_event', OnPick)
3365	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3366
3367	Page.SetFocus()
3368	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3369	Plot.plot(X,torsion,'b+')
3370	if len(Coeff):
3371	X2 = np.linspace(0.,360.,45)
3372	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3373	Plot.plot(X2,Y2,'r')
3374	if len(Angles):
3375	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3376	Plot.plot(Angles,Eval,'ro',picker=5)
3377	Plot.set_xlim((0.,360.))
3378	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3379	Plot.set_xlabel('angle',fontsize=16)
3380	Plot.set_ylabel('Energy',fontsize=16)
3381	Page.canvas.draw()
3382
3383	################################################################################
3384	##### PlotRama
3385	################################################################################
3386
3387	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3388	'needs a doc string'
3389
3390	global names
3391	names = Names
3392	rama = np.log(2*Rama+1.)
3393	ramaMax = np.max(rama)
3394	rama = np.reshape(rama,(45,45))
3395	global Phi,Psi
3396	Phi = []
3397	Psi = []
3398
3399	def OnPlotKeyPress(event):
3400	newPlot = False
3401	if event.key == 's':
3402	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3403	choice.sort()
3404	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3405	if dlg.ShowModal() == wx.ID_OK:
3406	sel = dlg.GetSelection()
3407	G2frame.RamaColor = choice[sel]
3408	else:
3409	G2frame.RamaColor = 'RdYlGn'
3410	dlg.Destroy()
3411	PlotRama(G2frame,phaseName,Rama)
3412
3413	def OnPick(event):
3414	ind = event.ind[0]
3415	msg = 'atoms:'+names[ind]
3416	Page.canvas.SetToolTipString(msg)
3417	try:
3418	page = G2frame.dataDisplay.GetSelection()
3419	except:
3420	return
3421	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3422	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3423	ramaGrid.ClearSelection()
3424	for row in range(ramaGrid.GetNumberRows()):
3425	if names[ind] in ramaGrid.GetCellValue(row,0):
3426	ramaGrid.SelectRow(row)
3427	ramaGrid.ForceRefresh()
3428
3429	def OnMotion(event):
3430	if event.xdata and event.ydata: #avoid out of frame errors
3431	xpos = event.xdata
3432	ypos = event.ydata
3433	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3434	Page.canvas.SetToolTipString(msg)
3435
3436	try:
3437	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3438	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3439	Page.figure.clf()
3440	Plot = Page.figure.gca()
3441	if not Page.IsShown():
3442	Page.Show()
3443	except ValueError:
3444	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3445	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3446	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3447	Page.canvas.mpl_connect('pick_event', OnPick)
3448	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3449	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3450
3451	Page.Choice = ['s: to change colors']
3452	Page.keyPress = OnPlotKeyPress
3453	Page.SetFocus()
3454	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3455	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3456	if RamaName == 'All' or '-1' in RamaName:
3457	if len(Coeff):
3458	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3459	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3460	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3461	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3462	extent=[-180,180,-180,180],origin='lower')
3463	if len(PhiPsi):
3464	Phi,Psi = PhiPsi.T
3465	Phi = np.where(Phi>180.,Phi-360.,Phi)
3466	Psi = np.where(Psi>180.,Psi-360.,Psi)
3467	Plot.plot(Phi,Psi,'ro',picker=5)
3468	Plot.set_xlim((-180.,180.))
3469	Plot.set_ylim((-180.,180.))
3470	else:
3471	if len(Coeff):
3472	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3473	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3474	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3475	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3476	extent=[0,360,0,360],origin='lower')
3477	if len(PhiPsi):
3478	Phi,Psi = PhiPsi.T
3479	Plot.plot(Phi,Psi,'ro',picker=5)
3480	Plot.set_xlim((0.,360.))
3481	Plot.set_ylim((0.,360.))
3482	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3483	Plot.set_xlabel(r'$\phi$',fontsize=16)
3484	Plot.set_ylabel(r'$\psi$',fontsize=16)
3485	colorBar = Page.figure.colorbar(Img)
3486	Page.canvas.draw()
3487
3488
3489	################################################################################
3490	##### PlotSeq
3491	################################################################################
3492	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3493	'''Plot a result from a sequential refinement
3494
3495	:param wx.Frame G2frame: The main GSAS-II tree "window"
3496	:param list ColumnList: list of int values corresponding to columns
3497	selected as y values
3498	:param function TableGet: a function that takes a column number
3499	as argument and returns the column label, the values and there ESDs (or None)
3500	:param function SelectX: a function that returns a selected column
3501	number (or None) as the X-axis selection
3502	'''
3503	global Title,xLabel,yLabel
3504	xLabel = yLabel = Title = ''
3505	def OnMotion(event):
3506	if event.xdata and event.ydata: #avoid out of frame errors
3507	xpos = event.xdata
3508	ypos = event.ydata
3509	msg = '%5.3f %.6g'%(xpos,ypos)
3510	Page.canvas.SetToolTipString(msg)
3511
3512	def OnKeyPress(event):
3513	global Title,xLabel,yLabel
3514	if event.key == 's':
3515	G2frame.seqXaxis = G2frame.seqXselect()
3516	Draw()
3517	elif event.key == 't':
3518	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3519	[Title,xLabel,yLabel])
3520	if dlg.Show():
3521	Title,xLabel,yLabel = dlg.GetValues()
3522	dlg.Destroy()
3523	Draw()
3524	elif event.key == 'l':
3525	G2frame.seqLines = not G2frame.seqLines
3526	wx.CallAfter(Draw)
3527
3528	def Draw():
3529	global Title,xLabel,yLabel
3530	Page.SetFocus()
3531	G2frame.G2plotNB.status.SetStatusText( \
3532	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3533	Plot.clear()
3534	if G2frame.seqXaxis is not None:
3535	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3536	else:
3537	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3538	xName = 'Data sequence number'
3539	for col in Page.seqYaxisList:
3540	name,Y,sig = Page.seqTableGet(col)
3541	# deal with missing (None) values
3542	Xnew = []
3543	Ynew = []
3544	Ysnew = []
3545	for i in range(len(X)):
3546	if X[i] is None or Y[i] is None: continue
3547	Xnew.append(X[i])
3548	Ynew.append(Y[i])
3549	if sig: Ysnew.append(sig[i])
3550	if Ysnew:
3551	if G2frame.seqReverse and not G2frame.seqXaxis:
3552	Ynew = Ynew[::-1]
3553	Ysnew = Ysnew[::-1]
3554	if G2frame.seqLines:
3555	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3556	else:
3557	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3558	else:
3559	if G2frame.seqReverse and not G2frame.seqXaxis:
3560	Ynew = Ynew[::-1]
3561	Plot.plot(Xnew,Ynew)
3562	Plot.plot(Xnew,Ynew,'o',label=name)
3563	if Page.fitvals: # TODO: deal with fitting of None values
3564	if G2frame.seqReverse and not G2frame.seqXaxis:
3565	Page.fitvals = Page.fitvals[::-1]
3566	Plot.plot(X,Page.fitvals,label='Fit')
3567
3568	Plot.legend(loc='best')
3569	if Title:
3570	Plot.set_title(Title)
3571	else:
3572	Plot.set_title('')
3573	if xLabel:
3574	Plot.set_xlabel(xLabel)
3575	else:
3576	Plot.set_xlabel(xName)
3577	if yLabel:
3578	Plot.set_ylabel(yLabel)
3579	else:
3580	Plot.set_ylabel('Parameter values')
3581	Page.canvas.draw()
3582
3583	G2frame.seqXselect = SelectX
3584	try:
3585	G2frame.seqXaxis
3586	except:
3587	G2frame.seqXaxis = None
3588
3589	if fitnum is None:
3590	label = 'Sequential refinement'
3591	else:
3592	label = 'Parametric fit #'+str(fitnum+1)
3593	try:
3594	plotNum = G2frame.G2plotNB.plotList.index(label)
3595	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3596	Page.figure.clf()
3597	Plot = Page.figure.gca()
3598	if not Page.IsShown():
3599	Page.Show()
3600	except ValueError:
3601	Plot = G2frame.G2plotNB.addMpl(label).gca()
3602	plotNum = G2frame.G2plotNB.plotList.index(label)
3603	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3604	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3605	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3606	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3607	Page.keyPress = OnKeyPress
3608	Page.seqYaxisList = ColumnList
3609	Page.seqTableGet = TableGet
3610	Page.fitvals = fitvals
3611
3612	Draw()
3613	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3614
3615	################################################################################
3616	##### PlotExposedImage & PlotImage
3617	################################################################################
3618
3619	def PlotExposedImage(G2frame,newPlot=False,event=None):
3620	'''General access module for 2D image plotting
3621	'''
3622	plotNo = G2frame.G2plotNB.nb.GetSelection()
3623	if plotNo < 0: return # no plots
3624	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3625	PlotImage(G2frame,newPlot,event,newImage=True)
3626	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3627	PlotIntegration(G2frame,newPlot,event)
3628
3629	def OnStartMask(G2frame):
3630	'''Initiate the start of a Frame or Polygon map
3631
3632	:param wx.Frame G2frame: The main GSAS-II tree "window"
3633	:param str eventkey: a single letter ('f' or 'p', etc.) that
3634	determines what type of mask is created.
3635	'''
3636	Masks = G2frame.PatternTree.GetItemPyData(
3637	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3638	if G2frame.MaskKey == 'f':
3639	Masks['Frames'] = []
3640	elif G2frame.MaskKey == 'p':
3641	Masks['Polygons'].append([])
3642	elif G2frame.MaskKey == 's':
3643	Masks['Points'].append([])
3644	elif G2frame.MaskKey == 'a':
3645	Masks['Arcs'].append([])
3646	elif G2frame.MaskKey == 'r':
3647	Masks['Rings'].append([])
3648	G2imG.UpdateMasks(G2frame,Masks)
3649	PlotImage(G2frame,newImage=True)
3650
3651	def OnStartNewDzero(G2frame):
3652	'''Initiate the start of adding a new d-zero to a strain data set
3653
3654	:param wx.Frame G2frame: The main GSAS-II tree "window"
3655	:param str eventkey: a single letter ('a') that
3656	triggers the addition of a d-zero.
3657	'''
3658	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3659	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3660	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3661	return data
3662
3663	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3664	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3665	masks, etc.
3666
3667	:param wx.Frame G2frame: main GSAS-II frame
3668	:param bool newPlot: if newPlot is True, the plot is reset (zoomed out, etc.)
3669	:param event: matplotlib mouse event (or None)
3670	:param bool newImage: If True, the Figure is cleared and redrawn
3671	'''
3672	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3673	import numpy.ma as ma
3674	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3675	#global Data,Masks,StrSta # BHT: I don't see why these need to be globals. Where are they accessed?
3676	colors=['b','g','r','c','m','k']
3677	Data = G2frame.PatternTree.GetItemPyData(
3678	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3679	# patch
3680	if 'invert_x' not in Data:
3681	Data['invert_x'] = False
3682	Data['invert_y'] = True
3683	# end patch
3684	Masks = G2frame.PatternTree.GetItemPyData(
3685	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3686	try: #may be absent
3687	StrSta = G2frame.PatternTree.GetItemPyData(
3688	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3689	except TypeError: #is missing
3690	StrSta = {}
3691
3692	def OnImMotion(event):
3693	Page.canvas.SetToolTipString('')
3694	sizexy = Data['size']
3695	FlatBkg = Data.get('Flat Bkg',0.)
3696	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3697	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3698	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3699	item = G2frame.itemPicked
3700	pixelSize = Data['pixelSize']
3701	scalex = 1000./pixelSize[0]
3702	scaley = 1000./pixelSize[1]
3703	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3704	if 'Text' in str(item):
3705	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3706	else:
3707	xcent,ycent = Data['center']
3708	xpos = event.xdata-xcent
3709	ypos = event.ydata-ycent
3710	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3711	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3712	Page.canvas.SetToolTipString('%6d deg'%(azm))
3713	elif 'line1' in str(item) or 'line2' in str(item):
3714	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3715	else:
3716	xpos = event.xdata
3717	ypos = event.ydata
3718	xpix = xpos*scalex
3719	ypix = ypos*scaley
3720	Int = 0
3721	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3722	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3723	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3724	Q = 2.*math.pi/dsp
3725	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3726	if G2frame.MaskKey in ['p','f']:
3727	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3728	elif G2frame.StrainKey:
3729	fields[0] = 'd-zero pick active'
3730	G2frame.G2plotNB.status.SetFields(fields)
3731
3732	def OnImPlotKeyPress(event):
3733	try:
3734	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3735	except TypeError:
3736	return
3737	if PickName == 'Masks':
3738	if event.key in ['l','p','f','s','a','r']:
3739	G2frame.MaskKey = event.key
3740	OnStartMask(G2frame)
3741	wx.CallAfter(PlotImage,G2frame,newImage=False)
3742
3743	elif PickName == 'Stress/Strain':
3744	if event.key in ['a',]:
3745	G2frame.StrainKey = event.key
3746	StrSta = OnStartNewDzero(G2frame)
3747	wx.CallAfter(PlotImage,G2frame,newImage=False)
3748
3749	elif PickName == 'Image Controls':
3750	if event.key in ['c',]:
3751	Xpos = event.xdata
3752	if not Xpos: #got point out of frame
3753	return
3754	Ypos = event.ydata
3755	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3756	'Center change',style=wx.OK\|wx.CANCEL)
3757	try:
3758	if dlg.ShowModal() == wx.ID_OK:
3759	print 'move center to: ',Xpos,Ypos
3760	Data['center'] = [Xpos,Ypos]
3761	G2imG.UpdateImageControls(G2frame,Data,Masks)
3762	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3763	finally:
3764	dlg.Destroy()
3765	return
3766	elif event.key == 'l':
3767	G2frame.logPlot = not G2frame.logPlot
3768	elif event.key in ['x',]:
3769	Data['invert_x'] = not Data['invert_x']
3770	elif event.key in ['y',]:
3771	Data['invert_y'] = not Data['invert_y']
3772	wx.CallAfter(PlotImage,G2frame,newPlot=True)
3773
3774	def OnKeyBox(event):
3775	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3776	event.key = cb.GetValue()[0]
3777	cb.SetValue(' key press')
3778	if event.key in ['l','s','a','r','p','x','y']:
3779	wx.CallAfter(OnImPlotKeyPress,event)
3780	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3781
3782	def OnImPick(event):
3783	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3784	return
3785	if G2frame.itemPicked is not None: return
3786	G2frame.itemPicked = event.artist
3787	G2frame.mousePicked = event.mouseevent
3788
3789	def OnImRelease(event):
3790	try:
3791	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3792	except TypeError:
3793	return
3794	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3795	return
3796	pixelSize = Data['pixelSize']
3797	FlatBkg = Data.get('Flat Bkg',0.)
3798	scalex = 1000./pixelSize[0]
3799	scaley = 1000./pixelSize[1]
3800	# pixLimit = Data['pixLimit'] #can be too tight
3801	pixLimit = 20 #this makes the search box 40x40 pixels
3802	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3803	Xpos = event.xdata
3804	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3805	return
3806	Ypos = event.ydata
3807	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3808	if event.button == 1:
3809	Xpix = Xpos*scalex
3810	Ypix = Ypos*scaley
3811	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3812	if I and J:
3813	xpos += .5 #shift to pixel center
3814	ypos += .5
3815	xpos /= scalex #convert to mm
3816	ypos /= scaley
3817	Data['ring'].append([xpos,ypos])
3818	elif event.button == 3:
3819	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3820	if G2img.ImageCalibrate(G2frame,Data):
3821	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3822	print 'Calibration successful'
3823	else:
3824	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3825	print 'Calibration failed'
3826	G2frame.ifGetRing = False
3827	G2imG.UpdateImageControls(G2frame,Data,Masks)
3828	return
3829	wx.CallAfter(PlotImage,G2frame,newImage=False)
3830	return
3831	elif G2frame.MaskKey and PickName == 'Masks':
3832	Xpos,Ypos = [event.xdata,event.ydata]
3833	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3834	return
3835	if G2frame.MaskKey == 's' and event.button == 1:
3836	Masks['Points'][-1] = [Xpos,Ypos,1.]
3837	G2frame.MaskKey = ''
3838	elif G2frame.MaskKey == 'r' and event.button == 1:
3839	tth = G2img.GetTth(Xpos,Ypos,Data)
3840	Masks['Rings'][-1] = [tth,0.1]
3841	G2frame.MaskKey = ''
3842	elif G2frame.MaskKey == 'a' and event.button == 1:
3843	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3844	azm = int(azm)
3845	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3846	G2frame.MaskKey = ''
3847	elif G2frame.MaskKey =='p':
3848	polygon = Masks['Polygons'][-1]
3849	if len(polygon) > 2 and event.button == 3:
3850	x0,y0 = polygon[0]
3851	polygon.append([x0,y0])
3852	G2frame.MaskKey = ''
3853	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3854	else:
3855	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3856	polygon.append([Xpos,Ypos])
3857	elif G2frame.MaskKey =='f':
3858	frame = Masks['Frames']
3859	if len(frame) > 2 and event.button == 3:
3860	x0,y0 = frame[0]
3861	frame.append([x0,y0])
3862	G2frame.MaskKey = ''
3863	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3864	else:
3865	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3866	frame.append([Xpos,Ypos])
3867	G2imG.UpdateMasks(G2frame,Masks)
3868	wx.CallAfter(PlotImage,G2frame,newImage=False)
3869	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3870	Xpos,Ypos = [event.xdata,event.ydata]
3871	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3872	return
3873	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3874	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3875	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3876	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3877	if not len(R):
3878	del StrSta['d-zero'][-1]
3879	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3880	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3881	G2frame.StrainKey = ''
3882	G2imG.UpdateStressStrain(G2frame,StrSta)
3883	PlotStrain(G2frame,StrSta)
3884	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3885	else:
3886	Xpos,Ypos = [event.xdata,event.ydata]
3887	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3888	return
3889	if G2frame.ifGetRing: #delete a calibration ring pick
3890	xypos = [Xpos,Ypos]
3891	rings = Data['ring']
3892	for ring in rings:
3893	if np.allclose(ring,xypos,.01,0):
3894	rings.remove(ring)
3895	else:
3896	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3897	itemPicked = str(G2frame.itemPicked)
3898	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3899	if 'line1' in itemPicked:
3900	Data['IOtth'][0] = max(tth,0.001)
3901	elif 'line2' in itemPicked:
3902	Data['IOtth'][1] = tth
3903	elif 'line3' in itemPicked:
3904	Data['LRazimuth'][0] = int(azm)
3905	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3906	Data['LRazimuth'][1] = int(azm)
3907
3908	Data['LRazimuth'][0] %= 360
3909	Data['LRazimuth'][1] %= 360
3910	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3911	Data['LRazimuth'][1] += 360
3912	if Data['fullIntegrate']:
3913	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3914
3915	if Data['IOtth'][0] > Data['IOtth'][1]:
3916	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3917
3918	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3919	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3920	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3921	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3922	elif 'Circle' in itemPicked and PickName == 'Masks':
3923	spots = Masks['Points']
3924	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3925	newPos = np.array([float(newPos[0]),float(newPos[1])])
3926	for spot in spots:
3927	if spot and np.allclose(np.array([spot[:2]]),newPos):
3928	spot[:2] = Xpos,Ypos
3929	G2imG.UpdateMasks(G2frame,Masks)
3930	elif 'Line2D' in itemPicked and PickName == 'Masks':
3931	Obj = G2frame.itemPicked.findobj()
3932	rings = Masks['Rings']
3933	arcs = Masks['Arcs']
3934	polygons = Masks['Polygons']
3935	frame = Masks['Frames']
3936	for ring in G2frame.ringList:
3937	if Obj == ring[0]:
3938	rN = ring[1]
3939	if ring[2] == 'o':
3940	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3941	else:
3942	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3943	for arc in G2frame.arcList:
3944	if Obj == arc[0]:
3945	aN = arc[1]
3946	if arc[2] == 'o':
3947	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3948	elif arc[2] == 'i':
3949	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3950	elif arc[2] == 'l':
3951	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3952	else:
3953	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3954	for poly in G2frame.polyList: #merging points problem here?
3955	if Obj == poly[0]:
3956	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3957	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3958	pN = poly[1]
3959	for i,xy in enumerate(polygons[pN]):
3960	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3961	if event.button == 1:
3962	polygons[pN][i] = Xpos,Ypos
3963	elif event.button == 3:
3964	polygons[pN].insert(i,[Xpos,Ypos])
3965	break
3966	if frame:
3967	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3968	for i,xy in enumerate(frame):
3969	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3970	if event.button == 1:
3971	frame[i] = Xpos,Ypos
3972	elif event.button == 3:
3973	frame.insert(i,[Xpos,Ypos])
3974	break
3975	G2imG.UpdateMasks(G2frame,Masks)
3976	# else: #keep for future debugging
3977	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3978	wx.CallAfter(PlotImage,G2frame,newImage=True)
3979	G2frame.itemPicked = None
3980
3981	# PlotImage execution starts here
3982	xylim = []
3983	try:
3984	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3985	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3986	if not newPlot:
3987	Plot = Page.figure.gca() #get previous powder plot & get limits
3988	xylim = Plot.get_xlim(),Plot.get_ylim()
3989	if newImage:
3990	Page.figure.clf()
3991	Plot = Page.figure.gca() #get a fresh plot after clf()
3992	except ValueError:
3993	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3994	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3995	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3996	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3997	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3998	Page.canvas.mpl_connect('pick_event', OnImPick)
3999	Page.canvas.mpl_connect('button_release_event', OnImRelease)
4000	xylim = []
4001	Page.Choice = None
4002	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
4003	Page.SetFocus()
4004	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
4005	G2frame.G2plotNB.status.DestroyChildren()
4006	if G2frame.logPlot:
4007	Title = 'log('+Title+')'
4008	Plot.set_title(Title)
4009	try:
4010	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
4011	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
4012	if G2frame.logPlot:
4013	Page.Choice[1] = 'l: log(I) off'
4014	Page.keyPress = OnImPlotKeyPress
4015	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
4016	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
4017	'p: polygon mask','f: frame mask',)
4018	if G2frame.logPlot:
4019	Page.Choice[1] = 'l: log(I) off'
4020	Page.keyPress = OnImPlotKeyPress
4021	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
4022	Page.Choice = (' key press','a: add new ring',)
4023	Page.keyPress = OnImPlotKeyPress
4024	except TypeError:
4025	pass
4026	size,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(G2frame.Image)
4027	dark = Data.get('dark image',[0,''])
4028	if imagefile != G2frame.oldImagefile or G2frame.oldImageTag != imagetag or dark[0]: # always reread to apply dark correction
4029	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
4030	if not imagefile:
4031	G2frame.G2plotNB.Delete('2D Powder Image')
4032	return
4033	if imagetag:
4034	G2frame.PatternTree.SetItemPyData(G2frame.Image,
4035	[size,(imagefile,imagetag)])
4036	else:
4037	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
4038	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True,ImageTag=imagetag)
4039	if dark[0]:
4040	dsize,darkfile,darktag = G2frame.PatternTree.GetImageLoc(
4041	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,dark[0]))
4042	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True,ImageTag=darktag)
4043	G2frame.ImageZ += dark[1]*darkImg
4044	G2frame.oldImagefile = imagefile # save name of the last image file read
4045	G2frame.oldImageTag = imagetag # save tag of the last image file read
4046	#else:
4047	# if GSASIIpath.GetConfigValue('debug'): print('Skipping image reread')
4048
4049	imScale = 1
4050	if len(G2frame.ImageZ) > 1024:
4051	imScale = len(G2frame.ImageZ)/1024
4052	sizexy = Data['size']
4053	pixelSize = Data['pixelSize']
4054	scalex = 1000./pixelSize[0]
4055	scaley = 1000./pixelSize[1]
4056	Xmax = sizexy[0]*pixelSize[0]/1000.
4057	Ymax = sizexy[1]*pixelSize[1]/1000.
4058	xlim = (0,Xmax)
4059	ylim = (Ymax,0)
4060	Imin,Imax = Data['range'][1]
4061	acolor = mpl.cm.get_cmap(Data['color'])
4062	xcent,ycent = Data['center']
4063	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
4064	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
4065	#do threshold mask - "real" mask - others are just bondaries
4066	Zlim = Masks['Thresholds'][1]
4067	FlatBkg = Data.get('Flat Bkg',0.0)
4068	wx.BeginBusyCursor()
4069	try:
4070	if newImage:
4071	Imin,Imax = Data['range'][1]
4072	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
4073	MaskA = ma.getmaskarray(MA)
4074	A = G2img.ImageCompress(MA,imScale)-FlatBkg
4075	AM = G2img.ImageCompress(MaskA,imScale)
4076	if G2frame.logPlot:
4077	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
4078	A = np.where(A>0,np.log(A),0)
4079	AM = np.where(AM>0,np.log(AM),0)
4080	Imin,Imax = [np.amin(A),np.amax(A)]
4081	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
4082	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
4083	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
4084	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
4085
4086	Plot.plot(xcent,ycent,'x')
4087	#G2frame.PatternTree.GetItemText(item)
4088	if Data['showLines']:
4089	LRAzim = Data['LRazimuth'] #NB: integers
4090	Nazm = Data['outAzimuths']
4091	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
4092	AzmthOff = Data['azmthOff']
4093	IOtth = Data['IOtth']
4094	wave = Data['wavelength']
4095	dspI = wave/(2.0*sind(IOtth[0]/2.0))
4096	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
4097	dspO = wave/(2.0*sind(IOtth[1]/2.0))
4098	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
4099	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
4100	if ellI:
4101	xyI = []
4102	for azm in Azm:
4103	xy = G2img.GetDetectorXY(dspI,azm,Data)
4104	if np.any(xy):
4105	xyI.append(xy)
4106	if len(xyI):
4107	xyI = np.array(xyI)
4108	arcxI,arcyI = xyI.T
4109	Plot.plot(arcxI,arcyI,picker=3)
4110	if ellO:
4111	xyO = []
4112	for azm in Azm:
4113	xy = G2img.GetDetectorXY(dspO,azm,Data)
4114	if np.any(xy):
4115	xyO.append(xy)
4116	if len(xyO):
4117	xyO = np.array(xyO)
4118	arcxO,arcyO = xyO.T
4119	Plot.plot(arcxO,arcyO,picker=3)
4120	if ellO and ellI:
4121	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
4122	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
4123	for i in range(Nazm):
4124	cake = LRAzim[0]+i*delAzm-AzmthOff
4125	if Data['centerAzm']:
4126	cake += delAzm/2.
4127	ind = np.searchsorted(Azm,cake)
4128	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
4129
4130	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
4131	for xring,yring in Data['ring']:
4132	Plot.plot(xring,yring,'r+',picker=3)
4133	if Data['setRings']:
4134	N = 0
4135	for ring in Data['rings']:
4136	xring,yring = np.array(ring).T[:2]
4137	Plot.plot(xring,yring,'.',color=colors[N%6])
4138	N += 1
4139	for ellipse in Data['ellipses']: #what about hyperbola?
4140	cent,phi,[width,height],col = ellipse
4141	if width > 0: #ellipses
4142	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4143	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4144	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4145	for N,ring in enumerate(StrSta['d-zero']):
4146	xring,yring = ring['ImxyObs']
4147	Plot.plot(xring,yring,colors[N%6]+'.')
4148	#masks - mask lines numbered after integration limit lines
4149	spots = Masks['Points']
4150	rings = Masks['Rings']
4151	arcs = Masks['Arcs']
4152	polygons = Masks['Polygons']
4153	if 'Frames' not in Masks:
4154	Masks['Frames'] = []
4155	frame = Masks['Frames']
4156	for spot in spots:
4157	if spot:
4158	x,y,d = spot
4159	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4160	G2frame.ringList = []
4161	for iring,ring in enumerate(rings):
4162	if ring:
4163	tth,thick = ring
4164	wave = Data['wavelength']
4165	xy1 = []
4166	xy2 = []
4167	Azm = np.linspace(0,362,181)
4168	for azm in Azm:
4169	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4170	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4171	x1,y1 = np.array(xy1).T
4172	x2,y2 = np.array(xy2).T
4173	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4174	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4175	G2frame.arcList = []
4176	for iarc,arc in enumerate(arcs):
4177	if arc:
4178	tth,azm,thick = arc
4179	wave = Data['wavelength']
4180	xy1 = []
4181	xy2 = []
4182	aR = azm[0],azm[1],azm[1]-azm[0]
4183	if azm[1]-azm[0] > 180:
4184	aR[2] /= 2
4185	Azm = np.linspace(aR[0],aR[1],aR[2])
4186	for azm in Azm:
4187	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4188	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4189	x1,y1 = np.array(xy1).T
4190	x2,y2 = np.array(xy2).T
4191	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4192	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4193	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4194	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4195	G2frame.polyList = []
4196	for ipoly,polygon in enumerate(polygons):
4197	if polygon:
4198	x,y = np.hsplit(np.array(polygon),2)
4199	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4200	Plot.plot(x,y,'r')
4201	G2frame.frameList = []
4202	if frame:
4203	x,y = np.hsplit(np.array(frame),2)
4204	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4205	Plot.plot(x,y,'g')
4206	if newImage:
4207	colorBar = Page.figure.colorbar(Img)
4208	Plot.set_xlim(xlim)
4209	Plot.set_ylim(ylim)
4210	if Data['invert_x']:
4211	Plot.invert_xaxis()
4212	if Data['invert_y']:
4213	Plot.invert_yaxis()
4214	if not newPlot and xylim:
4215	Page.toolbar.push_current()
4216	Plot.set_xlim(xylim[0])
4217	Plot.set_ylim(xylim[1])
4218	xylim = []
4219	Page.toolbar.push_current()
4220	Page.toolbar.draw()
4221	# patch for wx 2.9 on Mac, to force a redraw
4222	i,j= wx.__version__.split('.')[0:2]
4223	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4224	Page.canvas.draw()
4225	else:
4226	Page.canvas.draw()
4227	finally:
4228	wx.EndBusyCursor()
4229
4230	################################################################################
4231	##### PlotIntegration
4232	################################################################################
4233
4234	def PlotIntegration(G2frame,newPlot=False,event=None):
4235	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4236	'''
4237
4238	def OnMotion(event):
4239	Page.canvas.SetToolTipString('')
4240	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4241	azm = event.ydata
4242	tth = event.xdata
4243	if azm and tth:
4244	G2frame.G2plotNB.status.SetFields(\
4245	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4246
4247	try:
4248	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4249	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4250	if not newPlot:
4251	Plot = Page.figure.gca() #get previous plot & get limits
4252	xylim = Plot.get_xlim(),Plot.get_ylim()
4253	Page.figure.clf()
4254	Plot = Page.figure.gca() #get a fresh plot after clf()
4255
4256	except ValueError:
4257	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4258	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4259	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4260	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4261	Page.views = False
4262	view = False
4263	Page.Choice = None
4264	if not event:
4265	Page.SetFocus()
4266
4267	Data = G2frame.PatternTree.GetItemPyData(
4268	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4269	image = G2frame.Integrate[0]
4270	xsc = G2frame.Integrate[1]
4271	ysc = G2frame.Integrate[2]
4272	Imin,Imax = Data['range'][1]
4273	acolor = mpl.cm.get_cmap(Data['color'])
4274	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4275	Plot.set_ylabel('azimuth',fontsize=12)
4276	Plot.set_xlabel('2-theta',fontsize=12)
4277	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4278	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4279	colorBar = Page.figure.colorbar(Img)
4280	# if Data['ellipses']:
4281	# for ellipse in Data['ellipses']:
4282	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4283	# tth,azm = G2img.GetTthAzm(x,y,Data)
4284	## azm = np.where(azm < 0.,azm+360,azm)
4285	# Plot.plot(tth,azm,'b,')
4286	if not newPlot:
4287	Page.toolbar.push_current()
4288	Plot.set_xlim(xylim[0])
4289	Plot.set_ylim(xylim[1])
4290	xylim = []
4291	Page.toolbar.push_current()
4292	Page.toolbar.draw()
4293	else:
4294	Page.canvas.draw()
4295
4296	################################################################################
4297	##### PlotTRImage
4298	################################################################################
4299
4300	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4301	'''a test plot routine - not normally used
4302	'''
4303
4304	def OnMotion(event):
4305	Page.canvas.SetToolTipString('')
4306	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4307	azm = event.xdata
4308