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source: trunk/GSASIIplot.py @ 1958

Last change on this file since 1958 was 1958, checked in by vondreele, 8 years ago
add r-values by SS index add a fade for frac modulation of atoms in drawing work on modulation structure factor
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 234.6 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-08-21 19:57:01 +0000 (Fri, 21 Aug 2015) $
9	# $Author: vondreele $
10	# $Revision: 1958 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1958 2015-08-21 19:57:01Z 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: 1958 $")
29	import GSASIIgrid as G2gd
30	import GSASIIimage as G2img
31	import GSASIIpwd as G2pwd
32	import GSASIIIO as G2IO
33	import GSASIIpwdGUI as G2pdG
34	import GSASIIimgGUI as G2imG
35	import GSASIIphsGUI as G2phG
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIImath as G2mth
39	import GSASIIctrls as G2G
40	import pytexture as ptx
41	from OpenGL.GL import *
42	from OpenGL.GLU import *
43	from OpenGL.GLE import *
44	import gltext
45	from matplotlib.backends.backend_wx import _load_bitmap
46	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
47	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
48
49	# useful degree trig functions
50	sind = lambda x: math.sin(x*math.pi/180.)
51	cosd = lambda x: math.cos(x*math.pi/180.)
52	tand = lambda x: math.tan(x*math.pi/180.)
53	asind = lambda x: 180.*math.asin(x)/math.pi
54	acosd = lambda x: 180.*math.acos(x)/math.pi
55	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
56	atand = lambda x: 180.*math.atan(x)/math.pi
57	# numpy versions
58	npsind = lambda x: np.sin(x*np.pi/180.)
59	npcosd = lambda x: np.cos(x*np.pi/180.)
60	nptand = lambda x: np.tan(x*np.pi/180.)
61	npacosd = lambda x: 180.*np.arccos(x)/np.pi
62	npasind = lambda x: 180.*np.arcsin(x)/np.pi
63	npatand = lambda x: 180.*np.arctan(x)/np.pi
64	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
65	GkDelta = unichr(0x0394)
66
67	class G2PlotMpl(wx.Panel):
68	'Creates a Matplotlib 2-D plot in the GSAS-II graphics window'
69	def __init__(self,parent,id=-1,dpi=None,**kwargs):
70	wx.Panel.__init__(self,parent,id=id,**kwargs)
71	mpl.rcParams['legend.fontsize'] = 10
72	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
73	self.canvas = Canvas(self,-1,self.figure)
74	self.toolbar = GSASIItoolbar(self.canvas)
75
76	self.toolbar.Realize()
77
78	sizer=wx.BoxSizer(wx.VERTICAL)
79	sizer.Add(self.canvas,1,wx.EXPAND)
80	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
81	self.SetSizer(sizer)
82
83	class G2PlotOgl(wx.Panel):
84	'Creates an OpenGL plot in the GSAS-II graphics window'
85	def __init__(self,parent,id=-1,dpi=None,**kwargs):
86	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
87	if 'win' in sys.platform: #Windows (& Mac) already double buffered
88	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
89	else: #fix from Jim Hester for X systems
90	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
91	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
92	# create GL context for wx > 2.8
93	i,j= wx.__version__.split('.')[0:2]
94	if int(i)+int(j)/10. > 2.8:
95	self.context = wx.glcanvas.GLContext(self.canvas)
96	self.canvas.SetCurrent(self.context)
97	else:
98	self.context = None
99	self.camera = {}
100	sizer=wx.BoxSizer(wx.VERTICAL)
101	sizer.Add(self.canvas,1,wx.EXPAND)
102	self.SetSizer(sizer)
103
104	class G2Plot3D(wx.Panel):
105	'Creates a 3D Matplotlib plot in the GSAS-II graphics window'
106	def __init__(self,parent,id=-1,dpi=None,**kwargs):
107	wx.Panel.__init__(self,parent,id=id,**kwargs)
108	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
109	self.canvas = Canvas(self,-1,self.figure)
110	self.toolbar = GSASIItoolbar(self.canvas)
111
112	self.toolbar.Realize()
113
114	sizer=wx.BoxSizer(wx.VERTICAL)
115	sizer.Add(self.canvas,1,wx.EXPAND)
116	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
117	self.SetSizer(sizer)
118
119	class G2PlotNoteBook(wx.Panel):
120	'create a tabbed window for GSAS-II graphics'
121	def __init__(self,parent,id=-1):
122	wx.Panel.__init__(self,parent,id=id)
123	#so one can't delete a plot page!!
124	self.nb = wx.aui.AuiNotebook(self, \
125	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
126	sizer = wx.BoxSizer()
127	sizer.Add(self.nb,1,wx.EXPAND)
128	self.SetSizer(sizer)
129	self.status = parent.CreateStatusBar()
130	self.status.SetFieldsCount(2)
131	self.status.SetStatusWidths([150,-1])
132	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
133	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
134
135	self.plotList = []
136
137	def OnNotebookKey(self,event):
138	'''Called when a keystroke event gets picked up by the notebook window
139	rather the child. This is not expected, but somehow it does sometimes
140	on the Mac and perhaps Linux.
141
142	Assume that the page associated with the currently displayed tab
143	has a child, .canvas; give that child the focus and pass it the event.
144	'''
145	try:
146	Page = self.nb.GetPage(self.nb.GetSelection())
147	except ValueError: # occurs with no plot tabs
148	return
149	try:
150	Page.canvas.SetFocus()
151	wx.PostEvent(Page.canvas,event)
152	except AttributeError:
153	pass
154
155	def addMpl(self,name=""):
156	'Add a tabbed page with a matplotlib plot'
157	page = G2PlotMpl(self.nb)
158	self.nb.AddPage(page,name)
159
160	self.plotList.append(name)
161
162	return page.figure
163
164	def add3D(self,name=""):
165	'Add a tabbed page with a 3D plot'
166	page = G2Plot3D(self.nb)
167	self.nb.AddPage(page,name)
168
169	self.plotList.append(name)
170
171	return page.figure
172
173	def addOgl(self,name=""):
174	'Add a tabbed page with an openGL plot'
175	page = G2PlotOgl(self.nb)
176	self.nb.AddPage(page,name)
177
178	self.plotList.append(name)
179
180	return page.figure
181
182	def Delete(self,name):
183	'delete a tabbed page'
184	try:
185	item = self.plotList.index(name)
186	del self.plotList[item]
187	self.nb.DeletePage(item)
188	except ValueError: #no plot of this name - do nothing
189	return
190
191	def clear(self):
192	'clear all pages from plot window'
193	while self.nb.GetPageCount():
194	self.nb.DeletePage(0)
195	self.plotList = []
196	self.status.DestroyChildren()
197
198	def Rename(self,oldName,newName):
199	'rename a tab'
200	try:
201	item = self.plotList.index(oldName)
202	self.plotList[item] = newName
203	self.nb.SetPageText(item,newName)
204	except ValueError: #no plot of this name - do nothing
205	return
206
207	def OnPageChanged(self,event):
208	'respond to someone pressing a tab on the plot window'
209	if self.plotList:
210	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
211	self.status.DestroyChildren() #get rid of special stuff on status bar
212
213	class GSASIItoolbar(Toolbar):
214	'Override the matplotlib toolbar so we can add more icons'
215	ON_MPL_HELP = wx.NewId()
216	ON_MPL_KEY = wx.NewId()
217	arrows = {}
218	for direc in ('left','right','up','down','Expand X',
219	'Shrink X','Expand Y','Shrink Y'):
220	arrows[direc] = wx.NewId()
221	def __init__(self,plotCanvas):
222	'''Adds additional icons to toolbar'''
223	Toolbar.__init__(self,plotCanvas)
224	self.plotCanvas = plotCanvas
225	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6 # remove one button, nos. start at 1!
226	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN) #doesn't work in miniconda
227	self.parent = self.GetParent()
228	key = os.path.join(os.path.split(__file__)[0],'key.ico')
229	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
230	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
231	help = os.path.join(os.path.split(__file__)[0],'help.ico')
232	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
233	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
234	# add arrow keys to control zooming
235	for direc in ('left','right','up','down'):
236	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
237	icon = os.path.join(os.path.split(__file__)[0],direc[0]+'arrow.ico')
238	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
239	'Shift '+direc,'Shift plot '+direc)
240	for direc in ('Expand X','Shrink X','Expand Y','Shrink Y'):
241	fil = ''.join([i[0].lower() for i in direc.split()]+['arrow.ico'])
242	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
243	icon = os.path.join(os.path.split(__file__)[0],fil)
244	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
245	direc,'Zoom: '+direc)
246	def OnArrow(self,event):
247	'reposition limits to scan or zoom by button press'
248	ax = self.plotCanvas.figure.get_axes()[0]
249	xmin,xmax,ymin,ymax = ax.axis()
250	#print xmin,xmax,ymin,ymax
251	if event.Id == self.arrows['right']:
252	delta = (xmax-xmin)/10.
253	xmin -= delta
254	xmax -= delta
255	elif event.Id == self.arrows['left']:
256	delta = (xmax-xmin)/10.
257	xmin += delta
258	xmax += delta
259	elif event.Id == self.arrows['up']:
260	delta = (ymax-ymin)/10.
261	ymin -= delta
262	ymax -= delta
263	elif event.Id == self.arrows['down']:
264	delta = (ymax-ymin)/10.
265	ymin += delta
266	ymax += delta
267	elif event.Id == self.arrows['Expand X']:
268	delta = (xmax-xmin)/10.
269	xmin += delta
270	xmax -= delta
271	elif event.Id == self.arrows['Expand Y']:
272	delta = (ymax-ymin)/10.
273	ymin += delta
274	ymax -= delta
275	elif event.Id == self.arrows['Shrink X']:
276	delta = (xmax-xmin)/10.
277	xmin -= delta
278	xmax += delta
279	elif event.Id == self.arrows['Shrink Y']:
280	delta = (ymax-ymin)/10.
281	ymin -= delta
282	ymax += delta
283	else:
284	# should not happen!
285	GSASIIpath.IPyBreak()
286	self.parent.toolbar.push_current()
287	ax.axis((xmin,xmax,ymin,ymax))
288	#print xmin,xmax,ymin,ymax
289	self.plotCanvas.figure.canvas.draw()
290	self.parent.toolbar.draw()
291	# self.parent.toolbar.push_current()
292
293	def OnHelp(self,event):
294	'Respond to press of help button on plot toolbar'
295	Page = self.GetParent().GetParent()
296	pageNo = Page.GetSelection()
297	bookmark = Page.GetPageText(pageNo)
298	bookmark = bookmark.strip(')').replace('(','_')
299	G2G.ShowHelp(bookmark,self.TopLevelParent)
300	def OnKey(self,event):
301	'''Provide user with list of keystrokes defined for plot as well as an
302	alternate way to access the same functionality
303	'''
304	parent = self.GetParent()
305	if parent.Choice:
306	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
307	if dlg.ShowModal() == wx.ID_OK:
308	sel = dlg.GetSelection()
309	event.key = parent.Choice[sel][0]
310	parent.keyPress(event)
311	dlg.Destroy()
312
313	################################################################################
314	##### PlotSngl
315	################################################################################
316
317	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
318	'''Structure factor plotting package - displays zone of reflections as rings proportional
319	to F, F**2, etc. as requested
320	'''
321	from matplotlib.patches import Circle,CirclePolygon
322	global HKL,HKLF
323
324	def OnSCKeyPress(event):
325	i = zones.index(Data['Zone'])
326	newPlot = False
327	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
328	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
329	if event.key == 'h':
330	Data['Zone'] = '100'
331	newPlot = True
332	elif event.key == 'k':
333	Data['Zone'] = '010'
334	newPlot = True
335	elif event.key == 'l':
336	Data['Zone'] = '001'
337	newPlot = True
338	elif event.key == 'i':
339	Data['Scale'] *= 1.1
340	elif event.key == 'd':
341	Data['Scale'] /= 1.1
342	elif event.key in ['+','=']:
343	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
344	elif event.key == '-':
345	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
346	elif event.key == '0':
347	Data['Layer'] = 0
348	Data['Scale'] = 1.0
349	elif event.key in hklfChoice and 'HKLF' in Name:
350	Data['Type'] = hklfChoice[event.key]
351	newPlot = True
352	elif event.key in pwdrChoice and 'PWDR' in Name:
353	Data['Type'] = pwdrChoice[event.key]
354	newPlot = True
355	PlotSngl(G2frame,newPlot,Data,hklRef,Title)
356
357	def OnSCMotion(event):
358	xpos = event.xdata
359	if xpos:
360	xpos = round(xpos) #avoid out of frame mouse position
361	ypos = round(event.ydata)
362	zpos = Data['Layer']
363	if '100' in Data['Zone']:
364	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
365	elif '010' in Data['Zone']:
366	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
367	elif '001' in Data['Zone']:
368	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
369	Page.canvas.SetToolTipString(HKLtxt)
370	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
371	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
372
373	def OnSCPress(event):
374	zpos = Data['Layer']
375	xpos = event.xdata
376	if xpos:
377	pos = int(round(event.xdata)),int(round(event.ydata))
378	if '100' in Data['Zone']:
379	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
380	hkl = np.array([zpos,pos[0],pos[1]])
381	elif '010' in Data['Zone']:
382	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
383	hkl = np.array([pos[0],zpos,pos[1]])
384	elif '001' in Data['Zone']:
385	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
386	hkl = np.array([pos[0],pos[1],zpos])
387	h,k,l = hkl
388	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
389	if len(hklf):
390	Fosq,sig,Fcsq = hklf[0]
391	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
392	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
393
394	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
395	if not Title:
396	Title = Name
397	try:
398	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
399	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
400	if not newPlot:
401	Plot = Page.figure.gca() #get previous powder plot & get limits
402	xylim = Plot.get_xlim(),Plot.get_ylim()
403	Page.figure.clf()
404	Plot = Page.figure.gca() #get a fresh plot after clf()
405	except ValueError:
406	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
407	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
408	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
409	Page.canvas.mpl_connect('button_press_event', OnSCPress)
410	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
411	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
412	Page.keyPress = OnSCKeyPress
413	Page.Choice = (' key press','i: increase scale','d: decrease scale',
414	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
415	'f: select Fo','s: select Fosq','u: select unit Fc',
416	'+: increase index','-: decrease index','0: zero layer',)
417	if 'HKLF' in Name:
418	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
419	Page.SetFocus()
420
421	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
422	Plot.set_aspect(aspect='equal')
423
424	Type = Data['Type']
425	scale = Data['Scale']
426	HKLmax = Data['HKLmax']
427	HKLmin = Data['HKLmin']
428	FosqMax = Data['FoMax']
429	Super = Data['Super']
430	SuperVec = []
431	if Super:
432	SuperVec = np.array(Data['SuperVec'][0])
433	FoMax = math.sqrt(FosqMax)
434	xlabel = ['k, h=','h, k=','h, l=']
435	ylabel = ['l','l','k']
436	zones = ['100','010','001']
437	pzone = [[1,2],[0,2],[0,1]]
438	izone = zones.index(Data['Zone'])
439	Plot.set_title(Data['Type']+' for '+Title)
440	HKL = []
441	HKLF = []
442	time0 = time.time()
443	for refl in hklRef:
444	H = refl[:3]
445	if 'HKLF' in Name:
446	Fosq,sig,Fcsq = refl[5+Super:8+Super]
447	else:
448	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
449	if Super:
450	HKL.append(H+SuperVec*refl[3])
451	else:
452	HKL.append(H)
453	HKLF.append([Fosq,sig,Fcsq])
454	if H[izone] == Data['Layer']:
455	A = 0
456	B = 0
457	if Type == 'Fosq':
458	A = scale*Fosq/FosqMax
459	B = scale*Fcsq/FosqMax
460	C = abs(A-B)
461	elif Type == 'Fo':
462	A = scale*math.sqrt(max(0,Fosq))/FoMax
463	B = scale*math.sqrt(max(0,Fcsq))/FoMax
464	C = abs(A-B)
465	elif Type == 'Unit Fc':
466	A = scale/2
467	B = scale/2
468	C = 0.0
469	if Fcsq and Fosq > 0:
470	A *= min(1.0,Fosq/Fcsq)
471	C = abs(A-B)
472	elif Type == '\|DFsq\|/sig':
473	if sig > 0.:
474	A = (Fosq-Fcsq)/(3*sig)
475	B = 0
476	elif Type == '\|DFsq\|>sig':
477	if sig > 0.:
478	A = (Fosq-Fcsq)/(3*sig)
479	if abs(A) < 1.0: A = 0
480	B = 0
481	elif Type == '\|DFsq\|>3sig':
482	if sig > 0.:
483	A = (Fosq-Fcsq)/(3*sig)
484	if abs(A) < 3.0: A = 0
485	B = 0
486	if Super:
487	h = H+SuperVec*refl[3]
488	else:
489	h = H
490	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
491	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
492	if A > 0.0:
493	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
494	else:
495	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w'))
496	else:
497	if A > 0.0 and A > B:
498	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
499	if B:
500	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
501	if A < B:
502	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
503	radius = C
504	if radius > 0:
505	if A > B:
506	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
507	else:
508	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
509	# print 'plot time: %.3f'%(time.time()-time0)
510	HKL = np.array(HKL)
511	HKLF = np.array(HKLF)
512	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
513	Plot.set_ylabel(ylabel[izone],fontsize=12)
514	if not newPlot:
515	Page.toolbar.push_current()
516	Plot.set_xlim(xylim[0])
517	Plot.set_ylim(xylim[1])
518	# xylim = []
519	Page.toolbar.push_current()
520	Page.toolbar.draw()
521	else:
522	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
523	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
524	Page.canvas.draw()
525
526	################################################################################
527	##### Plot3DSngl
528	################################################################################
529
530	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
531	'''3D Structure factor plotting package - displays reflections as rings proportional
532	to F, F**2, etc. as requested as 3D array
533	'''
534
535	global ifBox
536	ifBox = False
537	def OnKeyBox(event):
538	mode = cb.GetValue()
539	if mode in ['jpeg','bmp','tiff',]:
540	try:
541	import Image as Im
542	except ImportError:
543	try:
544	from PIL import Image as Im
545	except ImportError:
546	print "PIL/pillow Image module not present. Cannot save images without this"
547	raise Exception("PIL/pillow Image module not found")
548	try:
549	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
550	except NameError: #for when generalData doesn't exist!
551	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
552	print Fname+' saved'
553	size = Page.canvas.GetSize()
554	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
555	if mode in ['jpeg',]:
556	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
557	im = Im.new("RGBA", (size[0],size[1]))
558	else:
559	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
560	im = Im.new("RGB", (size[0],size[1]))
561	im.fromstring(Pix)
562	im.save(Fname,mode)
563	cb.SetValue(' save as/key:')
564	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
565	else:
566	event.key = cb.GetValue()[0]
567	cb.SetValue(' save as/key:')
568	wx.CallAfter(OnKey,event)
569	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
570
571	def OnKey(event): #on key UP!!
572	global ifBox
573	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
574	try:
575	keyCode = event.GetKeyCode()
576	if keyCode > 255:
577	keyCode = 0
578	key = chr(keyCode)
579	except AttributeError: #if from OnKeyBox above
580	key = str(event.key).upper()
581	if key in ['C']:
582	drawingData['viewPoint'][0] = drawingData['default']
583	drawingData['viewDir'] = [0,0,1]
584	drawingData['oldxy'] = []
585	V0 = np.array([0,0,1])
586	V = np.inner(Amat,V0)
587	V /= np.sqrt(np.sum(V**2))
588	A = np.arccos(np.sum(V*V0))
589	Q = G2mth.AV2Q(A,[0,1,0])
590	drawingData['Quaternion'] = Q
591	Q = drawingData['Quaternion']
592	elif key in 'B':
593	ifBox = not ifBox
594	elif key in ['+','=']:
595	Data['Scale'] *= 1.25
596	elif key == '-':
597	Data['Scale'] /= 1.25
598	elif key == '0':
599	drawingData['viewPoint'][0] = [0,0,0]
600	Data['Scale'] = 1.0
601	elif key == 'I':
602	Data['Iscale'] = not Data['Iscale']
603	elif key in Choice:
604	Data['Type'] = Choice[key]
605	Draw('key')
606
607	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
608	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
609	generalData = G2frame.GetPhaseData()[Title]['General']
610	cell = generalData['Cell'][1:7]
611	Mydir = generalData['Mydir']
612	else:
613	Title = 'Unknown'
614	cell = [10,10,10,90,90,90]
615	Mydir = G2frame.dirname
616	drawingData = Data['Drawing']
617	Super = Data['Super']
618	SuperVec = []
619	if Super:
620	SuperVec = np.array(Data['SuperVec'][0])
621	defaultViewPt = copy.copy(drawingData['viewPoint'])
622	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
623	Gmat,gmat = G2lat.cell2Gmat(cell)
624	invcell = G2lat.Gmat2cell(Gmat)
625	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
626	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
627	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
628	Wt = np.array([255,255,255])
629	Rd = np.array([255,0,0])
630	Gr = np.array([0,255,0])
631	wxGreen = wx.Colour(0,255,0)
632	Bl = np.array([0,0,255])
633	Or = np.array([255,128,0])
634	wxOrange = wx.Colour(255,128,0)
635	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]])
636	uEdges = np.array([
637	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
638	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
639	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
640	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
641	def FillHKLRC():
642	R = np.zeros(len(hklRef))
643	C = []
644	HKL = []
645	RC = []
646	for i,refl in enumerate(hklRef):
647	H = refl[:3]
648	if 'HKLF' in Name:
649	Fosq,sig,Fcsq = refl[5+Super:8+Super]
650	if refl[3+Super] < 0:
651	Fosq,sig,Fcsq = [0,1,0]
652	else:
653	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
654	if Super:
655	HKL.append(H+SuperVec*refl[3])
656	else:
657	HKL.append(H)
658	if Data['Type'] == 'Unit':
659	R[i] = 0.1
660	C.append(Gr)
661	elif Data['Type'] == 'Fosq':
662	if Fosq > 0:
663	R[i] = Fosq
664	C.append(Gr)
665	else:
666	R[i] = -Fosq
667	C.append(Rd)
668	elif Data['Type'] == 'Fo':
669	if Fosq > 0:
670	R[i] = np.sqrt(Fosq)
671	C.append(Gr)
672	else:
673	R[i] = np.sqrt(-Fosq)
674	C.append(Rd)
675	elif Data['Type'] == 'dFsq/sig':
676	dFsig = (Fosq-Fcsq)/sig
677	if dFsig > 0:
678	R[i] = dFsig
679	C.append(Gr)
680	else:
681	R[i] = -dFsig
682	C.append(Rd)
683	elif Data['Type'] == 'dFsq':
684	dF = Fosq-Fcsq
685	if dF > 0:
686	R[i] = dF
687	C.append(Gr)
688	else:
689	R[i] = -dF
690	C.append(Rd)
691	R /= np.max(R)
692	R *= Data['Scale']
693	R = np.where(R<1.e-5,1.e-5,R)
694	if Data['Iscale']:
695	R = np.where(R<=1.,R,1.)
696	C = np.array(C)
697	C = (C.T*R).T
698	R = np.ones_like(R)*0.05
699	return HKL,zip(list(R),C)
700
701	def GetTruePosition(xy):
702	View = glGetIntegerv(GL_VIEWPORT)
703	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
704	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
705	Zmax = 1.
706	xy = [int(xy[0]),int(View[3]-xy[1])]
707	for i,ref in enumerate(hklRef):
708	h,k,l = ref[:3]
709	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
710	XY = [int(X),int(Y)]
711	if np.allclose(xy,XY,atol=10) and Z < Zmax:
712	Zmax = Z
713	return [int(h),int(k),int(l)]
714
715	def SetTranslation(newxy):
716	#first get translation vector in screen coords.
717	oldxy = drawingData['oldxy']
718	if not len(oldxy): oldxy = list(newxy)
719	dxy = newxy-oldxy
720	drawingData['oldxy'] = list(newxy)
721	V = np.array([-dxy[0],dxy[1],0.])
722	#then transform to rotated crystal coordinates & apply to view point
723	Q = drawingData['Quaternion']
724	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
725	Tx,Ty,Tz = drawingData['viewPoint'][0]
726	Tx += V[0]*0.1
727	Ty += V[1]*0.1
728	Tz += V[2]*0.1
729	drawingData['viewPoint'][0] = Tx,Ty,Tz
730
731	def SetRotation(newxy):
732	'Perform a rotation in x-y space due to a left-mouse drag'
733	#first get rotation vector in screen coords. & angle increment
734	oldxy = drawingData['oldxy']
735	if not len(oldxy): oldxy = list(newxy)
736	dxy = newxy-oldxy
737	drawingData['oldxy'] = list(newxy)
738	V = np.array([dxy[1],dxy[0],0.])
739	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
740	if not A: return # nothing changed, nothing to do
741	# next transform vector back to xtal coordinates via inverse quaternion
742	# & make new quaternion
743	Q = drawingData['Quaternion']
744	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
745	DQ = G2mth.AVdeg2Q(A,V)
746	Q = G2mth.prodQQ(Q,DQ)
747	drawingData['Quaternion'] = Q
748	# finally get new view vector - last row of rotation matrix
749	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
750	VD /= np.sqrt(np.sum(VD**2))
751	drawingData['viewDir'] = VD
752
753	def SetRotationZ(newxy):
754	#first get rotation vector (= view vector) in screen coords. & angle increment
755	View = glGetIntegerv(GL_VIEWPORT)
756	cent = [View[2]/2,View[3]/2]
757	oldxy = drawingData['oldxy']
758	if not len(oldxy): oldxy = list(newxy)
759	dxy = newxy-oldxy
760	drawingData['oldxy'] = list(newxy)
761	V = drawingData['viewDir']
762	A = [0,0]
763	A[0] = dxy[1]*.25
764	A[1] = dxy[0]*.25
765	if newxy[0] > cent[0]:
766	A[0] *= -1
767	if newxy[1] < cent[1]:
768	A[1] *= -1
769	# next transform vector back to xtal coordinates & make new quaternion
770	Q = drawingData['Quaternion']
771	V = np.inner(Amat,V)
772	Qx = G2mth.AVdeg2Q(A[0],V)
773	Qy = G2mth.AVdeg2Q(A[1],V)
774	Q = G2mth.prodQQ(Q,Qx)
775	Q = G2mth.prodQQ(Q,Qy)
776	drawingData['Quaternion'] = Q
777
778	def OnMouseDown(event):
779	xy = event.GetPosition()
780	drawingData['oldxy'] = list(xy)
781
782	def OnMouseMove(event):
783	if event.ShiftDown(): #don't want any inadvertant moves when picking
784	return
785	newxy = event.GetPosition()
786
787	if event.Dragging():
788	if event.LeftIsDown():
789	SetRotation(newxy)
790	Q = drawingData['Quaternion']
791	elif event.RightIsDown():
792	SetTranslation(newxy)
793	Tx,Ty,Tz = drawingData['viewPoint'][0]
794	elif event.MiddleIsDown():
795	SetRotationZ(newxy)
796	Q = drawingData['Quaternion']
797	Draw('move')
798	else:
799	hkl = GetTruePosition(newxy)
800	if hkl:
801	h,k,l = hkl
802	Page.canvas.SetToolTipString('%d %d %d'%(h,k,l))
803	G2frame.G2plotNB.status.SetStatusText('hkl = %d %d %d'%(h,k,l),1)
804
805	def OnMouseWheel(event):
806	if event.ShiftDown():
807	return
808	drawingData['cameraPos'] += event.GetWheelRotation()/120.
809	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
810	Draw('wheel')
811
812	def SetBackground():
813	R,G,B,A = Page.camera['backColor']
814	glClearColor(R,G,B,A)
815	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
816
817	def SetLights():
818	glEnable(GL_DEPTH_TEST)
819	glShadeModel(GL_SMOOTH)
820	glEnable(GL_LIGHTING)
821	glEnable(GL_LIGHT0)
822	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
823	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
824	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
825
826	def RenderBox(x,y,z):
827	xyz = np.array([x,y,z])
828	glEnable(GL_COLOR_MATERIAL)
829	glLineWidth(1)
830	glPushMatrix()
831	glTranslate(x,y,z)
832	glColor4ubv([0,0,0,0])
833	glBegin(GL_LINES)
834	for line,color in zip(uEdges,uColors):
835	glColor3ubv(color)
836	glVertex3fv(line[0])
837	glVertex3fv(line[1])
838	glEnd()
839	glPopMatrix()
840	glColor4ubv([0,0,0,0])
841	glDisable(GL_COLOR_MATERIAL)
842
843	def RenderUnitVectors(x,y,z):
844	xyz = np.array([x,y,z])
845	glEnable(GL_COLOR_MATERIAL)
846	glLineWidth(1)
847	glPushMatrix()
848	glTranslate(x,y,z)
849	glBegin(GL_LINES)
850	for line,color in zip(uEdges,uColors)[:3]:
851	glColor3ubv(color)
852	glVertex3fv(-line[1])
853	glVertex3fv(line[1])
854	glEnd()
855	glPopMatrix()
856	glColor4ubv([0,0,0,0])
857	glDisable(GL_COLOR_MATERIAL)
858
859	def RenderDots(XYZ,RC):
860	glEnable(GL_COLOR_MATERIAL)
861	XYZ = np.array(XYZ)
862	glPushMatrix()
863	for xyz,rc in zip(XYZ,RC):
864	x,y,z = xyz
865	r,c = rc
866	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
867	glPointSize(r*50)
868	glBegin(GL_POINTS)
869	glVertex3fv(xyz)
870	glEnd()
871	glPopMatrix()
872	glColor4ubv([0,0,0,0])
873	glDisable(GL_COLOR_MATERIAL)
874
875	def Draw(caller=''):
876	#useful debug?
877	# if caller:
878	# print caller
879	# end of useful debug
880	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
881	VS = np.array(Page.canvas.GetSize())
882	aspect = float(VS[0])/float(VS[1])
883	cPos = drawingData['cameraPos']
884	Zclip = drawingData['Zclip']*cPos/20.
885	Q = drawingData['Quaternion']
886	Tx,Ty,Tz = drawingData['viewPoint'][0]
887	G,g = G2lat.cell2Gmat(cell)
888	GS = G
889	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
890	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
891	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
892
893	HKL,RC = FillHKLRC()
894
895	SetBackground()
896	glInitNames()
897	glPushName(0)
898
899	glMatrixMode(GL_PROJECTION)
900	glLoadIdentity()
901	glViewport(0,0,VS[0],VS[1])
902	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
903	gluLookAt(0,0,cPos,0,0,0,0,1,0)
904	SetLights()
905
906	glMatrixMode(GL_MODELVIEW)
907	glLoadIdentity()
908	matRot = G2mth.Q2Mat(Q)
909	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
910	glMultMatrixf(matRot.T)
911	glMultMatrixf(B4mat.T)
912	glTranslate(-Tx,-Ty,-Tz)
913	x,y,z = drawingData['viewPoint'][0]
914	if ifBox:
915	RenderBox(x,y,z)
916	else:
917	RenderUnitVectors(x,y,z)
918	RenderUnitVectors(0,0,0)
919	RenderDots(HKL,RC)
920	time0 = time.time()
921	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
922	Page.canvas.SwapBuffers()
923
924	# PlotStructure execution starts here (N.B. initialization above)
925	try:
926	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
927	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
928	except ValueError:
929	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
930	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
931	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
932	Page.views = False
933	view = False
934	altDown = False
935	Font = Page.GetFont()
936	Page.SetFocus()
937	Page.Choice = None
938	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','b: toggle box ','+: increase scale',
939	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
940	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
941	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
942	cb.SetValue(' save as/key:')
943	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
944	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
945	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
946	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
947	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
948	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
949	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
950	Page.camera['position'] = drawingData['cameraPos']
951	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
952	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
953	Page.controls = Data
954	try:
955	Page.canvas.SetCurrent()
956	except:
957	pass
958	Draw('main')
959	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
960
961
962	################################################################################
963	##### PlotPatterns
964	################################################################################
965
966	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
967	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
968	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
969	plotting available.
970	'''
971	global exclLines
972	global DifLine
973	global Ymax
974	plottype = plotType
975	#patch
976	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
977	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
978	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
979	'refDelt':0.01,})
980	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
981	#end patch
982	def OnPlotKeyPress(event):
983	try: #one way to check if key stroke will work on plot
984	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
985	except TypeError:
986	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
987	return
988	newPlot = False
989	if event.key == 'w':
990	G2frame.Weight = not G2frame.Weight
991	if not G2frame.Weight and 'PWDR' in plottype:
992	G2frame.SinglePlot = True
993	newPlot = True
994	elif event.key == 'e' and 'SASD' in plottype:
995	G2frame.ErrorBars = not G2frame.ErrorBars
996	elif event.key == 'b':
997	G2frame.SubBack = not G2frame.SubBack
998	if not G2frame.SubBack:
999	G2frame.SinglePlot = True
1000	elif event.key == 'n':
1001	if G2frame.Contour:
1002	pass
1003	else:
1004	G2frame.logPlot = not G2frame.logPlot
1005	if not G2frame.logPlot:
1006	Pattern[0]['Offset'][0] = 0
1007	newPlot = True
1008	elif event.key == 's' and 'PWDR' in plottype:
1009	if G2frame.Contour:
1010	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1011	choice.sort()
1012	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1013	if dlg.ShowModal() == wx.ID_OK:
1014	sel = dlg.GetSelection()
1015	G2frame.ContourColor = choice[sel]
1016	else:
1017	G2frame.ContourColor = 'Paired'
1018	dlg.Destroy()
1019	elif G2frame.SinglePlot:
1020	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1021	if G2frame.plotStyle['sqrtPlot']:
1022	Pattern[0]['delOffset'] = .002
1023	Pattern[0]['refOffset'] = -1.0
1024	Pattern[0]['refDelt'] = .001
1025	else:
1026	Pattern[0]['delOffset'] = .02
1027	Pattern[0]['refOffset'] = -1.0
1028	Pattern[0]['refDelt'] = .01
1029	newPlot = True
1030	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1031	if G2frame.Contour:
1032	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1033	elif Pattern[0]['Offset'][0] < 100.:
1034	Pattern[0]['Offset'][0] += 1.
1035	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1036	if G2frame.Contour:
1037	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1038	elif Pattern[0]['Offset'][0] > 0.:
1039	Pattern[0]['Offset'][0] -= 1.
1040	elif event.key == 'l' and not G2frame.SinglePlot:
1041	Pattern[0]['Offset'][1] -= 1.
1042	elif event.key == 'r' and not G2frame.SinglePlot:
1043	Pattern[0]['Offset'][1] += 1.
1044	elif event.key == 'o' and not G2frame.SinglePlot:
1045	G2frame.Cmax = 1.0
1046	Pattern[0]['Offset'] = [0,0]
1047	elif event.key == 'c' and 'PWDR' in plottype:
1048	newPlot = True
1049	if not G2frame.Contour:
1050	G2frame.SinglePlot = False
1051	Pattern[0]['Offset'] = [0.,0.]
1052	else:
1053	G2frame.SinglePlot = True
1054	G2frame.Contour = not G2frame.Contour
1055	elif event.key == 'q':
1056	if 'PWDR' in plottype:
1057	newPlot = True
1058	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1059	G2frame.plotStyle['dPlot'] = False
1060	elif 'SASD' in plottype:
1061	newPlot = True
1062	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1063	elif event.key == 't' and 'PWDR' in plottype:
1064	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1065	G2frame.plotStyle['qPlot'] = False
1066	newPlot = True
1067	elif event.key == 'm':
1068	G2frame.plotStyle['sqrtPlot'] = False
1069	G2frame.SinglePlot = not G2frame.SinglePlot
1070	newPlot = True
1071	elif event.key in ['+','=']:
1072	if G2frame.PickId:
1073	G2frame.PickId = False
1074	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1075	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1076	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1077	'mitchell','sinc','lanczos']
1078	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1079	if dlg.ShowModal() == wx.ID_OK:
1080	sel = dlg.GetSelection()
1081	G2frame.Interpolate = choice[sel]
1082	else:
1083	G2frame.Interpolate = 'nearest'
1084	dlg.Destroy()
1085	else:
1086	# print 'no binding for key',event.key
1087	#GSASIIpath.IPyBreak()
1088	return
1089	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1090
1091	def OnMotion(event):
1092	xpos = event.xdata
1093	if xpos: #avoid out of frame mouse position
1094	ypos = event.ydata
1095	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1096	try:
1097	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1098	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1099	q = xpos
1100	dsp = 2.*np.pi/q
1101	try:
1102	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1103	except ValueError: #avoid bad value in asin beyond upper limit
1104	pass
1105	elif 'SASD' in plottype:
1106	q = xpos
1107	dsp = 2.*np.pi/q
1108	elif G2frame.plotStyle['dPlot']:
1109	dsp = xpos
1110	q = 2.*np.pi/dsp
1111	xpos = G2lat.Dsp2pos(Parms,xpos)
1112	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1113	xpos = X[xpos]
1114	dsp = G2lat.Pos2dsp(Parms,xpos)
1115	q = 2.*np.pi/dsp
1116	else:
1117	dsp = G2lat.Pos2dsp(Parms,xpos)
1118	q = 2.*np.pi/dsp
1119	if G2frame.Contour: #PWDR only
1120	if 'C' in Parms['Type'][0]:
1121	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1122	else:
1123	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1124	else:
1125	if 'C' in Parms['Type'][0]:
1126	if 'PWDR' in plottype:
1127	if G2frame.plotStyle['sqrtPlot']:
1128	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1129	else:
1130	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1131	elif 'SASD' in plottype:
1132	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1133	else:
1134	if G2frame.plotStyle['sqrtPlot']:
1135	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1136	else:
1137	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1138	if G2frame.itemPicked:
1139	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1140	if G2frame.PickId:
1141	found = []
1142	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1143	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1144	'PWDR' in pickIdText:
1145	indx = -1
1146	if pickIdText in ['Index Peak List','Unit Cells List',]:
1147	indx = -2
1148	if len(G2frame.HKL):
1149	view = Page.toolbar._views.forward()[0][:2]
1150	wid = view[1]-view[0]
1151	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1152	if len(found):
1153	if len(found[0]) > 6: #SS reflections
1154	h,k,l,m = found[0][:4]
1155	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1156	else:
1157	h,k,l = found[0][:3]
1158	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1159	else:
1160	Page.canvas.SetToolTipString('')
1161
1162	except TypeError:
1163	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1164
1165	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1166	olderr = np.seterr(invalid='ignore')
1167
1168	def OnPick(event):
1169	'''Respond to an item being picked. This usually means that the item
1170	will be dragged with the mouse.
1171	'''
1172	def OnDragMarker(event):
1173	'''Respond to dragging of a plot Marker
1174	'''
1175	Page.canvas.restore_region(savedplot)
1176	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1177	Page.figure.gca().draw_artist(G2frame.itemPicked)
1178	Page.canvas.blit(Page.figure.gca().bbox)
1179	def OnDragLine(event):
1180	'''Respond to dragging of a plot line
1181	'''
1182	Page.canvas.restore_region(savedplot)
1183	coords = G2frame.itemPicked.get_data()
1184	coords[0][0] = coords[0][1] = event.xdata
1185	coords = G2frame.itemPicked.set_data(coords)
1186	Page.figure.gca().draw_artist(G2frame.itemPicked)
1187	Page.canvas.blit(Page.figure.gca().bbox)
1188
1189	if G2frame.itemPicked is not None: return
1190	PatternId = G2frame.PatternId
1191	try:
1192	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1193	except TypeError:
1194	return
1195	PickId = G2frame.PickId
1196	pick = event.artist
1197	mouse = event.mouseevent
1198	xpos = pick.get_xdata()
1199	ypos = pick.get_ydata()
1200	ind = event.ind
1201	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1202	# convert from plot units
1203	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1204	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1205	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1206	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1207	if G2frame.plotStyle['sqrtPlot']:
1208	xy[1] = xy[1]**2
1209	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1210	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1211	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1212	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1213	data['peaks'].append(XY)
1214	data['sigDict'] = {} #now invalid
1215	G2pdG.UpdatePeakGrid(G2frame,data)
1216	PlotPatterns(G2frame,plotType=plottype)
1217	else: #picked a peak list line
1218	G2frame.itemPicked = pick
1219	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1220	if ind.all() != [0]: #picked a data point
1221	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1222	data = G2frame.PatternTree.GetItemPyData(LimitId)
1223	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1224	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1225	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1226	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1227	if G2frame.ifGetExclude:
1228	excl = [0,0]
1229	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1230	excl[1] = excl[0]+0.1
1231	data.append(excl)
1232	G2frame.ifGetExclude = False
1233	else:
1234	if mouse.button==1:
1235	data[1][0] = min(xy[0],data[1][1])
1236	if mouse.button==3:
1237	data[1][1] = max(xy[0],data[1][0])
1238	G2frame.PatternTree.SetItemPyData(LimitId,data)
1239	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1240	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1241	else: #picked a limit line
1242	# prepare to animate move of line
1243	G2frame.itemPicked = pick
1244	pick.set_linestyle(':') # set line as dotted
1245	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1246	Plot = Page.figure.gca()
1247	Page.canvas.draw() # refresh without dotted line & save bitmap
1248	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1249	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1250	pick.set_linestyle('--') # back to dashed
1251
1252	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1253	if ind.all() != [0]: #picked a data point
1254	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1255	data = G2frame.PatternTree.GetItemPyData(LimitId)
1256	if mouse.button==1:
1257	data[1][0] = min(xy[0],data[1][1])
1258	if mouse.button==3:
1259	data[1][1] = max(xy[0],data[1][0])
1260	G2frame.PatternTree.SetItemPyData(LimitId,data)
1261	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1262	else: #picked a limit line
1263	G2frame.itemPicked = pick
1264	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1265	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1266	):
1267	G2frame.itemPicked = pick
1268	pick = str(pick)
1269	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1270	# selected a fixed background point. Can move it or delete it.
1271	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1272	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1273	break
1274	# mode will be 'Add' or 'Move' or 'Del'
1275	if pick.get_marker() == 'D':
1276	# find the closest point
1277	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1278	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1279	G2frame.fixPtMarker = d2.index(min(d2))
1280	if mode == 'Move':
1281	# animate move of FixedBkg marker
1282	G2frame.itemPicked = pick
1283	pick.set_marker('\|') # change the point appearance
1284	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1285	Plot = Page.figure.gca()
1286	Page.canvas.draw() # refresh with changed point & save bitmap
1287	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1288	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1289	pick.set_marker('D') # put it back
1290	elif mode == 'Del':
1291	del backDict['FixedPoints'][G2frame.fixPtMarker]
1292	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1293	return
1294	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1295	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1296	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1297	if G2frame.cid is not None: # if there is a drag connection, delete it
1298	Page.canvas.mpl_disconnect(G2frame.cid)
1299	G2frame.cid = None
1300	PickId = G2frame.PickId # points to item in tree
1301	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1302	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1303	return
1304	# Background page, deal with fixed background points
1305	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1306	return
1307	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1308	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1309	try:
1310	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1311	except TypeError:
1312	return
1313	# unit conversions
1314	xy = [event.xdata,event.ydata]
1315	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1316	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1317	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1318	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1319	if G2frame.plotStyle['sqrtPlot']:
1320	xy[1] = xy[1]**2
1321	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1322	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1323	break
1324	if mode == 'Add':
1325	backDict['FixedPoints'].append(xy)
1326	Plot = Page.figure.gca()
1327	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1328	Page.canvas.draw()
1329	return
1330	elif G2frame.itemPicked is not None: # end of drag in move
1331	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1332	G2frame.itemPicked = None
1333	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1334	return
1335
1336	if G2frame.itemPicked is None: return
1337	if str(DifLine[0]) == str(G2frame.itemPicked):
1338	data = G2frame.PatternTree.GetItemPyData(PickId)
1339	ypos = event.ydata
1340	Pattern[0]['delOffset'] = -ypos/Ymax
1341	G2frame.itemPicked = None
1342	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1343	return
1344	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1345	xpos = event.xdata
1346	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1347	lines = []
1348	for line in G2frame.Lines:
1349	lines.append(line.get_xdata()[0])
1350	try:
1351	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1352	except ValueError:
1353	lineNo = -1
1354	if lineNo in [0,1] or lineNo in exclLines:
1355	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1356	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1357	id = lineNo/2+1
1358	id2 = lineNo%2
1359	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1360	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1361	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1362	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1363	else:
1364	limits[id][id2] = xpos
1365	if id > 1 and limits[id][0] > limits[id][1]:
1366	limits[id].reverse()
1367	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1368	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1369	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1370	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1371	elif lineNo > 1:
1372	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1373	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1374	if event.button == 3:
1375	del peaks['peaks'][lineNo-2]
1376	else:
1377	if G2frame.plotStyle['qPlot']:
1378	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1379	elif G2frame.plotStyle['dPlot']:
1380	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1381	else:
1382	peaks['peaks'][lineNo-2][0] = xpos
1383	peaks['sigDict'] = {} #no longer valid
1384	G2pdG.UpdatePeakGrid(G2frame,peaks)
1385	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1386	lines = []
1387	for line in G2frame.Lines:
1388	lines.append(line.get_xdata()[0])
1389	try:
1390	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1391	except ValueError:
1392	lineNo = -1
1393	if lineNo in [0,1]:
1394	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1395	data = G2frame.PatternTree.GetItemPyData(LimitId)
1396	data[1][lineNo] = xpos
1397	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1398	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1399	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1400	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1401	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1402	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1403	if 'line' not in pick: #avoid data points, etc.
1404	data = G2frame.PatternTree.GetItemPyData(PatternId)
1405	num = Phases.keys().index(pick)
1406	if num:
1407	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1408	else: #1st row of refl ticks
1409	data[0]['refOffset'] = event.ydata
1410	PlotPatterns(G2frame,plotType=plottype)
1411	G2frame.itemPicked = None
1412
1413	# beginning PlotPatterns execution
1414	try:
1415	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1416	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1417	Plot = Page.figure.gca() #get previous powder plot & get limits
1418	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1419	Page.figure.clf()
1420	Plot = Page.figure.gca() #get a fresh plot after clf()
1421	except ValueError:
1422	if plottype == 'SASD':
1423	G2frame.logPlot = True
1424	G2frame.ErrorBars = True
1425	newPlot = True
1426	G2frame.Cmax = 1.0
1427	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1428	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1429	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1430	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1431	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1432	Page.canvas.mpl_connect('pick_event', OnPick)
1433	Page.canvas.mpl_connect('button_release_event', OnRelease)
1434	Page.canvas.mpl_connect('button_press_event',OnPress)
1435	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1436	Page.SetFocus()
1437	G2frame.G2plotNB.status.DestroyChildren()
1438	if G2frame.Contour:
1439	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1440	'i: interpolation method','s: color scheme','c: contour off')
1441	else:
1442	if G2frame.logPlot:
1443	if 'PWDR' in plottype:
1444	if G2frame.SinglePlot:
1445	Page.Choice = (' key press','n: log(I) off',
1446	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1447	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1448	else:
1449	Page.Choice = (' key press','n: log(I) off',
1450	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1451	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1452	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1453	elif 'SASD' in plottype:
1454	if G2frame.SinglePlot:
1455	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1456	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1457	else:
1458	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1459	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1460	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1461	else:
1462	if 'PWDR' in plottype:
1463	if G2frame.SinglePlot:
1464	Page.Choice = (' key press',
1465	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1466	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1467	'w: toggle divide by sig','+: no selection')
1468	else:
1469	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1470	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1471	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1472	'w: toggle divide by sig','+: no selection')
1473	elif 'SASD' in plottype:
1474	if G2frame.SinglePlot:
1475	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1476	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1477	else:
1478	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1479	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1480	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1481	G2frame.cid = None
1482	Page.keyPress = OnPlotKeyPress
1483	PickId = G2frame.PickId
1484	PatternId = G2frame.PatternId
1485	colors=['b','g','r','c','m','k']
1486	Lines = []
1487	exclLines = []
1488	if G2frame.SinglePlot and PatternId:
1489	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1490	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1491	PlotList = [Pattern,]
1492	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1493	G2frame.PatternId, 'Instrument Parameters'))
1494	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1495	ParmList = [Parms,]
1496	SampleList = [Sample,]
1497	Title = Pattern[-1]
1498	else:
1499	Title = os.path.split(G2frame.GSASprojectfile)[1]
1500	PlotList = []
1501	ParmList = []
1502	SampleList = []
1503	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1504	while item:
1505	if plottype in G2frame.PatternTree.GetItemText(item):
1506	Pattern = G2frame.PatternTree.GetItemPyData(item)
1507	if len(Pattern) < 3: # put name on end if needed
1508	Pattern.append(G2frame.PatternTree.GetItemText(item))
1509	if 'Offset' not in Pattern[0]: #plot offset data
1510	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1511	PlotList.append(Pattern)
1512	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1513	item,'Instrument Parameters'))[0])
1514	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1515	item, 'Sample Parameters')))
1516	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1517	lenX = 0
1518	Ymax = None
1519	for Pattern in PlotList:
1520	xye = Pattern[1]
1521	if xye[1] is None: continue
1522	if Ymax is None: Ymax = max(xye[1])
1523	Ymax = max(Ymax,max(xye[1]))
1524	if Ymax is None: return # nothing to plot
1525	offsetX = Pattern[0]['Offset'][1]
1526	offsetY = Pattern[0]['Offset'][0]
1527	if G2frame.logPlot:
1528	Title = 'log('+Title+')'
1529	Plot.set_title(Title)
1530	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1531	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1532	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1533	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1534	else:
1535	if 'C' in ParmList[0]['Type'][0]:
1536	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1537	else:
1538	if G2frame.Contour:
1539	Plot.set_xlabel(r'Channel no.',fontsize=16)
1540	else:
1541	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1542	if G2frame.Weight:
1543	if 'PWDR' in plottype:
1544	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1545	elif 'SASD' in plottype:
1546	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1547	else:
1548	if 'C' in ParmList[0]['Type'][0]:
1549	if 'PWDR' in plottype:
1550	if G2frame.plotStyle['sqrtPlot']:
1551	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1552	else:
1553	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1554	elif 'SASD' in plottype:
1555	if G2frame.sqPlot:
1556	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1557	else:
1558	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1559	else:
1560	if G2frame.plotStyle['sqrtPlot']:
1561	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1562	else:
1563	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1564	if G2frame.Contour:
1565	ContourZ = []
1566	ContourY = []
1567	Nseq = 0
1568	for N,Pattern in enumerate(PlotList):
1569	Parms = ParmList[N]
1570	Sample = SampleList[N]
1571	if 'C' in Parms['Type'][0]:
1572	wave = G2mth.getWave(Parms)
1573	else:
1574	difC = Parms['difC'][1]
1575	ifpicked = False
1576	LimitId = 0
1577	if Pattern[1] is None: continue # skip over uncomputed simulations
1578	xye = ma.array(ma.getdata(Pattern[1]))
1579	Zero = Parms.get('Zero',[0.,0.])[1]
1580	if PickId:
1581	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1582	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1583	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1584	excls = limits[2:]
1585	for excl in excls:
1586	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1587	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1588	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1589	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1590	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1591	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1592	X = G2lat.Pos2dsp(Parms,xye[0])
1593	else:
1594	X = xye[0]
1595	if not lenX:
1596	lenX = len(X)
1597	if 'PWDR' in plottype:
1598	if G2frame.plotStyle['sqrtPlot']:
1599	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1600	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1601	np.seterr(invalid=olderr['invalid'])
1602	else:
1603	Y = xye[1]+offsetYNYmax/100.0
1604	elif 'SASD' in plottype:
1605	B = xye[5]
1606	if G2frame.sqPlot:
1607	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1608	else:
1609	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1610	if LimitId and ifpicked:
1611	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1612	lims = limits[1]
1613	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1614	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1615	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1616	lims = G2lat.Pos2dsp(Parms,lims)
1617	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1618	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1619	for i,item in enumerate(limits[2:]):
1620	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1621	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1622	exclLines += [2i+2,2i+3]
1623	if G2frame.Contour:
1624	if lenX == len(X):
1625	ContourY.append(N)
1626	ContourZ.append(Y)
1627	if 'C' in ParmList[0]['Type'][0]:
1628	ContourX = X
1629	else: #'T'OF
1630	ContourX = range(lenX)
1631	Nseq += 1
1632	Plot.set_ylabel('Data sequence',fontsize=12)
1633	else:
1634	if 'SASD' in plottype and G2frame.logPlot:
1635	X = (1.01)(offsetXN)
1636	else:
1637	X += offsetX.005N
1638	Xum = ma.getdata(X)
1639	DifLine = ['']
1640	if ifpicked:
1641	if G2frame.plotStyle['sqrtPlot']:
1642	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1643	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1644	np.seterr(invalid=olderr['invalid'])
1645	else:
1646	Z = xye[3]+offsetYNYmax/100.0
1647	if 'PWDR' in plottype:
1648	if G2frame.plotStyle['sqrtPlot']:
1649	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1650	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1651	np.seterr(invalid=olderr['invalid'])
1652	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1653	else:
1654	W = xye[4]+offsetYNYmax/100.0
1655	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1656	elif 'SASD' in plottype:
1657	if G2frame.sqPlot:
1658	W = xye[4]X*4
1659	Z = xye[3]X*4
1660	B = BX*4
1661	else:
1662	W = xye[4]
1663	if G2frame.SubBack:
1664	YB = Y-B
1665	ZB = Z
1666	else:
1667	YB = Y
1668	ZB = Z+B
1669	Plot.set_yscale("log",nonposy='mask')
1670	if np.any(W>0.):
1671	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1672	else:
1673	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1674	if G2frame.logPlot:
1675	if 'PWDR' in plottype:
1676	Plot.set_yscale("log",nonposy='mask')
1677	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1678	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1679	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1680	elif 'SASD' in plottype:
1681	Plot.set_xscale("log",nonposx='mask')
1682	Ibeg = np.searchsorted(X,limits[1][0])
1683	Ifin = np.searchsorted(X,limits[1][1])
1684	if G2frame.Weight:
1685	Plot.set_yscale("linear")
1686	DS = (YB-ZB)*np.sqrt(xye[2])
1687	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1688	Plot.axhline(0.,color=wx.BLACK)
1689	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1690	else:
1691	Plot.set_yscale("log",nonposy='mask')
1692	if G2frame.ErrorBars:
1693	if G2frame.sqPlot:
1694	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1695	ecolor=colors[N%6],picker=3.,clip_on=False)
1696	else:
1697	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1698	ecolor=colors[N%6],picker=3.,clip_on=False)
1699	else:
1700	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1701	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1702	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1703	elif G2frame.Weight and 'PWDR' in plottype:
1704	DY = xye[1]*np.sqrt(xye[2])
1705	Ymax = max(DY)
1706	DZ = xye[3]*np.sqrt(xye[2])
1707	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1708	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1709	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1710	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1711	Plot.axhline(0.,color=wx.BLACK)
1712	else:
1713	if G2frame.SubBack:
1714	if 'PWDR' in plottype:
1715	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1716	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1717	else:
1718	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1719	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1720	else:
1721	if 'PWDR' in plottype:
1722	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1723	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1724	else:
1725	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1726	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1727	if 'PWDR' in plottype:
1728	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1729	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1730	Plot.axhline(0.,color=wx.BLACK)
1731	Page.canvas.SetToolTipString('')
1732	if PickId:
1733	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1734	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1735	Page.canvas.SetToolTipString(tip)
1736	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1737	for item in data['peaks']:
1738	if G2frame.plotStyle['qPlot']:
1739	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1740	elif G2frame.plotStyle['dPlot']:
1741	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1742	else:
1743	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1744	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1745	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1746	Page.canvas.SetToolTipString(tip)
1747	data = G2frame.LimitsTable.GetData()
1748
1749	else: #not picked
1750	if G2frame.logPlot:
1751	if 'PWDR' in plottype:
1752	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1753	elif 'SASD' in plottype:
1754	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1755	else:
1756	if 'PWDR' in plottype:
1757	Plot.plot(X,Y,colors[N%6],picker=False)
1758	elif 'SASD' in plottype:
1759	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1760	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1761
1762	if G2frame.logPlot and 'PWDR' in plottype:
1763	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1764	if PickId and not G2frame.Contour:
1765	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1766	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1767	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1768	if not len(peaks): return # are there any peaks?
1769	for peak in peaks[0]:
1770	if peak[2]:
1771	if G2frame.plotStyle['qPlot']:
1772	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1773	if G2frame.plotStyle['dPlot']:
1774	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1775	else:
1776	Plot.axvline(peak[0],color='b')
1777	for hkl in G2frame.HKL:
1778	clr = 'r'
1779	if len(hkl) > 6 and hkl[3]:
1780	clr = 'g'
1781	if G2frame.plotStyle['qPlot']:
1782	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1783	if G2frame.plotStyle['dPlot']:
1784	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1785	else:
1786	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1787	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1788	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1789	refColors=['b','r','c','g','m','k']
1790	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1791	for pId,phase in enumerate(Phases):
1792	peaks = Phases[phase].get('RefList',[])
1793	if not len(peaks):
1794	continue
1795	if Phases[phase].get('Super',False):
1796	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1797	else:
1798	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1799	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1800	if G2frame.plotStyle['qPlot']:
1801	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1802	elif G2frame.plotStyle['dPlot']:
1803	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1804	else:
1805	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1806	if len(Phases):
1807	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1808	if handles:
1809	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1810
1811	if G2frame.Contour:
1812	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1813	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1814	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1815	Page.figure.colorbar(Img)
1816	else:
1817	G2frame.Lines = Lines
1818	if G2frame.PatternTree.GetItemText(PickId) == 'Background':
1819	# plot fixed background points
1820	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1821	try:
1822	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1823	except TypeError:
1824	Parms = None
1825	for x,y in backDict.get('FixedPoints',[]):
1826	# "normal" intensity modes only!
1827	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1828	break
1829	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1830	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1831	elif G2frame.plotStyle['sqrtPlot']:
1832	y = math.sqrt(y)
1833	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1834	if Parms:
1835	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1836	else:
1837	break
1838	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1839	if Parms:
1840	x = G2lat.Dsp2pos(Parms,x)
1841	else:
1842	break
1843	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1844	if not newPlot:
1845	Page.toolbar.push_current()
1846	Plot.set_xlim(G2frame.xylim[0])
1847	Plot.set_ylim(G2frame.xylim[1])
1848	# xylim = []
1849	Page.toolbar.push_current()
1850	Page.toolbar.draw()
1851	else:
1852	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1853	Page.canvas.draw()
1854	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1855	# and sqrt(-ve) in np.where usage
1856	# G2frame.Pwdr = True
1857
1858	################################################################################
1859	##### PlotDeltSig
1860	################################################################################
1861
1862	def PlotDeltSig(G2frame,kind):
1863	'needs a doc string'
1864	try:
1865	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1866	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1867	Page.figure.clf()
1868	Plot = Page.figure.gca() #get a fresh plot after clf()
1869	except ValueError:
1870	newPlot = True
1871	G2frame.Cmax = 1.0
1872	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1873	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1874	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1875	Page.Choice = None
1876	PatternId = G2frame.PatternId
1877	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1878	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1879	wtFactor = Pattern[0]['wtFactor']
1880	if kind == 'PWDR':
1881	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1882	xye = np.array(Pattern[1])
1883	xmin = np.searchsorted(xye[0],limits[0])
1884	xmax = np.searchsorted(xye[0],limits[1])
1885	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1886	elif kind == 'HKLF':
1887	refl = Pattern[1]['RefList']
1888	im = 0
1889	if Pattern[1]['Super']:
1890	im = 1
1891	DS = []
1892	for ref in refl:
1893	if ref[6+im] > 0.:
1894	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1895	Page.SetFocus()
1896	G2frame.G2plotNB.status.DestroyChildren()
1897	DS.sort()
1898	EDS = np.zeros_like(DS)
1899	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1900	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1901	T = np.sqrt(np.log(1.0/DX**2))
1902	top = 2.515517+0.802853T+0.010328T**2
1903	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1904	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1905	low1 = np.searchsorted(EDS,-1.)
1906	hi1 = np.searchsorted(EDS,1.)
1907	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1908	frac = 100.*(hi1-low1)/len(DS)
1909	G2frame.G2plotNB.status.SetStatusText( \
1910	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1911	Plot.set_title('Normal probability for '+Pattern[-1])
1912	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1913	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1914	Plot.plot(EDS,DS,'r+',label='result')
1915	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1916	Plot.legend(loc='upper left')
1917	np.seterr(invalid='warn')
1918	Page.canvas.draw()
1919
1920	################################################################################
1921	##### PlotISFG
1922	################################################################################
1923
1924	def PlotISFG(G2frame,newPlot=False,type=''):
1925	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1926	or multiple plots with waterfall and contour plots as options
1927	'''
1928	if not type:
1929	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1930	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1931	return
1932	superMinusOne = unichr(0xaf)+unichr(0xb9)
1933
1934	def OnPlotKeyPress(event):
1935	newPlot = False
1936	if event.key == 'u':
1937	if G2frame.Contour:
1938	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1939	elif Pattern[0]['Offset'][0] < 100.:
1940	Pattern[0]['Offset'][0] += 1.
1941	elif event.key == 'd':
1942	if G2frame.Contour:
1943	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1944	elif Pattern[0]['Offset'][0] > 0.:
1945	Pattern[0]['Offset'][0] -= 1.
1946	elif event.key == 'l':
1947	Pattern[0]['Offset'][1] -= 1.
1948	elif event.key == 'r':
1949	Pattern[0]['Offset'][1] += 1.
1950	elif event.key == 'o':
1951	Pattern[0]['Offset'] = [0,0]
1952	elif event.key == 'c':
1953	newPlot = True
1954	G2frame.Contour = not G2frame.Contour
1955	if not G2frame.Contour:
1956	G2frame.SinglePlot = False
1957	Pattern[0]['Offset'] = [0.,0.]
1958	elif event.key == 's':
1959	if G2frame.Contour:
1960	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1961	choice.sort()
1962	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1963	if dlg.ShowModal() == wx.ID_OK:
1964	sel = dlg.GetSelection()
1965	G2frame.ContourColor = choice[sel]
1966	else:
1967	G2frame.ContourColor = 'Paired'
1968	dlg.Destroy()
1969	else:
1970	G2frame.SinglePlot = not G2frame.SinglePlot
1971	elif event.key == 'i': #for smoothing contour plot
1972	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1973	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1974	'mitchell','sinc','lanczos']
1975	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1976	if dlg.ShowModal() == wx.ID_OK:
1977	sel = dlg.GetSelection()
1978	G2frame.Interpolate = choice[sel]
1979	else:
1980	G2frame.Interpolate = 'nearest'
1981	dlg.Destroy()
1982	elif event.key == 't' and not G2frame.Contour:
1983	G2frame.Legend = not G2frame.Legend
1984	PlotISFG(G2frame,newPlot=newPlot,type=type)
1985
1986	def OnKeyBox(event):
1987	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1988	event.key = cb.GetValue()[0]
1989	cb.SetValue(' key press')
1990	wx.CallAfter(OnPlotKeyPress,event)
1991	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
1992
1993	def OnMotion(event):
1994	xpos = event.xdata
1995	if xpos: #avoid out of frame mouse position
1996	ypos = event.ydata
1997	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1998	try:
1999	if G2frame.Contour:
2000	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2001	else:
2002	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2003	except TypeError:
2004	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2005
2006	xylim = []
2007	try:
2008	plotNum = G2frame.G2plotNB.plotList.index(type)
2009	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2010	if not newPlot:
2011	Plot = Page.figure.gca() #get previous plot & get limits
2012	xylim = Plot.get_xlim(),Plot.get_ylim()
2013	Page.figure.clf()
2014	Plot = Page.figure.gca()
2015	except ValueError:
2016	newPlot = True
2017	G2frame.Cmax = 1.0
2018	Plot = G2frame.G2plotNB.addMpl(type).gca()
2019	plotNum = G2frame.G2plotNB.plotList.index(type)
2020	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2021	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2022	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2023
2024	Page.SetFocus()
2025	G2frame.G2plotNB.status.DestroyChildren()
2026	if G2frame.Contour:
2027	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2028	'i: interpolation method','s: color scheme','c: contour off')
2029	else:
2030	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2031	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2032	Page.keyPress = OnPlotKeyPress
2033	PatternId = G2frame.PatternId
2034	PickId = G2frame.PickId
2035	Plot.set_title(type)
2036	if type == 'G(R)':
2037	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2038	else:
2039	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2040	Plot.set_ylabel(r''+type,fontsize=14)
2041	colors=['b','g','r','c','m','k']
2042	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2043	Pattern = []
2044	if G2frame.SinglePlot:
2045	name = G2frame.PatternTree.GetItemText(PatternId)
2046	name = type+name[4:]
2047	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2048	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2049	if Pattern:
2050	Pattern.append(name)
2051	PlotList = [Pattern,]
2052	else:
2053	PlotList = []
2054	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2055	while item:
2056	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2057	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2058	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2059	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2060	if Pattern:
2061	Pattern.append(name)
2062	PlotList.append(Pattern)
2063	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2064	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2065	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2066	Xb = [0.,10.]
2067	Yb = [0.,-40.np.pinumbDen]
2068	Ymax = 0.01
2069	lenX = 0
2070	for Pattern in PlotList:
2071	try:
2072	xye = Pattern[1]
2073	except IndexError:
2074	return
2075	Ymax = max(Ymax,max(xye[1]))
2076	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2077	if G2frame.Contour:
2078	ContourZ = []
2079	ContourY = []
2080	Nseq = 0
2081	for N,Pattern in enumerate(PlotList):
2082	xye = Pattern[1]
2083	if PickId:
2084	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2085	X = xye[0]
2086	if not lenX:
2087	lenX = len(X)
2088	Y = xye[1]+offset*N
2089	if G2frame.Contour:
2090	if lenX == len(X):
2091	ContourY.append(N)
2092	ContourZ.append(Y)
2093	ContourX = X
2094	Nseq += 1
2095	Plot.set_ylabel('Data sequence',fontsize=12)
2096	else:
2097	X = xye[0]+Pattern[0]['Offset'][1].005N
2098	if ifpicked:
2099	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2100	Page.canvas.SetToolTipString('')
2101	else:
2102	if G2frame.Legend:
2103	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2104	else:
2105	Plot.plot(X,Y,colors[N%6],picker=False)
2106	if type == 'G(R)':
2107	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2108	elif type == 'F(Q)':
2109	Plot.axhline(0.,color=wx.BLACK)
2110	elif type == 'S(Q)':
2111	Plot.axhline(1.,color=wx.BLACK)
2112	if G2frame.Contour:
2113	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2114	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2115	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2116	Page.figure.colorbar(Img)
2117	elif G2frame.Legend:
2118	Plot.legend(loc='best')
2119	if not newPlot:
2120	Page.toolbar.push_current()
2121	Plot.set_xlim(xylim[0])
2122	Plot.set_ylim(xylim[1])
2123	xylim = []
2124	Page.toolbar.push_current()
2125	Page.toolbar.draw()
2126	else:
2127	Page.canvas.draw()
2128
2129	################################################################################
2130	##### PlotCalib
2131	################################################################################
2132
2133	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2134	'''plot of CW or TOF peak calibration
2135	'''
2136	def OnMotion(event):
2137	xpos = event.xdata
2138	if xpos: #avoid out of frame mouse position
2139	ypos = event.ydata
2140	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2141	try:
2142	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2143	except TypeError:
2144	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2145	found = []
2146	wid = 1
2147	view = Page.toolbar._views.forward()
2148	if view:
2149	view = view[0][:2]
2150	wid = view[1]-view[0]
2151	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2152	if len(found):
2153	pos = found[0][1]
2154	if 'C' in Inst['Type'][0]:
2155	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2156	else:
2157	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2158	else:
2159	Page.canvas.SetToolTipString('')
2160
2161	Title = 'Position calibration'
2162	try:
2163	plotNum = G2frame.G2plotNB.plotList.index(Title)
2164	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2165	if not newPlot:
2166	Plot = Page.figure.gca()
2167	xylim = Plot.get_xlim(),Plot.get_ylim()
2168	Page.figure.clf()
2169	Plot = Page.figure.gca()
2170	except ValueError:
2171	newPlot = True
2172	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2173	plotNum = G2frame.G2plotNB.plotList.index(Title)
2174	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2175	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2176
2177	Page.Choice = None
2178	Page.SetFocus()
2179	G2frame.G2plotNB.status.DestroyChildren()
2180	Plot.set_title(Title)
2181	Plot.set_xlabel(r'd-spacing',fontsize=14)
2182	if 'C' in Inst['Type'][0]:
2183	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2184	else:
2185	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2186	for ixy,xyw in enumerate(XY):
2187	if len(xyw) > 2:
2188	X,Y,W = xyw
2189	else:
2190	X,Y = xyw
2191	W = 0.
2192	Yc = G2lat.Dsp2pos(Inst,X)
2193	if 'C' in Inst['Type'][0]:
2194	Y = Y-Yc
2195	E = Sigs[ixy]
2196	bin = W/2.
2197	else:
2198	Y = (Y-Yc)/Yc
2199	E = Sigs[ixy]/Yc
2200	bin = W/(2.*Yc)
2201	if E:
2202	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2203	if ixy:
2204	Plot.plot(X,Y,'kx',picker=3)
2205	else:
2206	Plot.plot(X,Y,'kx',label='peak')
2207	if W:
2208	if ixy:
2209	Plot.plot(X,bin,'b+')
2210	else:
2211	Plot.plot(X,bin,'b+',label='bin width')
2212	Plot.plot(X,-bin,'b+')
2213	Plot.axhline(0.,color='r',linestyle='--')
2214	Plot.legend(loc='best')
2215	if not newPlot:
2216	Page.toolbar.push_current()
2217	Plot.set_xlim(xylim[0])
2218	Plot.set_ylim(xylim[1])
2219	# xylim = []
2220	Page.toolbar.push_current()
2221	Page.toolbar.draw()
2222	else:
2223	Page.canvas.draw()
2224
2225	################################################################################
2226	##### PlotXY
2227	################################################################################
2228
2229	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2230	'''simple plot of xy data, used for diagnostic purposes
2231	'''
2232	def OnMotion(event):
2233	xpos = event.xdata
2234	if xpos: #avoid out of frame mouse position
2235	ypos = event.ydata
2236	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2237	try:
2238	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2239	except TypeError:
2240	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2241
2242	try:
2243	plotNum = G2frame.G2plotNB.plotList.index(Title)
2244	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2245	if not newPlot:
2246	Plot = Page.figure.gca()
2247	xylim = Plot.get_xlim(),Plot.get_ylim()
2248	Page.figure.clf()
2249	Plot = Page.figure.gca()
2250	except ValueError:
2251	newPlot = True
2252	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2253	plotNum = G2frame.G2plotNB.plotList.index(Title)
2254	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2255	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2256
2257	Page.Choice = None
2258	Page.SetFocus()
2259	G2frame.G2plotNB.status.DestroyChildren()
2260	Plot.set_title(Title)
2261	if labelX:
2262	Plot.set_xlabel(r''+labelX,fontsize=14)
2263	else:
2264	Plot.set_xlabel(r'X',fontsize=14)
2265	if labelY:
2266	Plot.set_ylabel(r''+labelY,fontsize=14)
2267	else:
2268	Plot.set_ylabel(r'Y',fontsize=14)
2269	colors=['b','g','r','c','m','k']
2270	for ixy,xy in enumerate(XY):
2271	X,Y = xy
2272	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2273	if len(XY2):
2274	for ixy,xy in enumerate(XY2):
2275	X,Y = xy
2276	Plot.plot(X,Y,colors[ixy%6],picker=False)
2277	if not newPlot:
2278	Page.toolbar.push_current()
2279	Plot.set_xlim(xylim[0])
2280	Plot.set_ylim(xylim[1])
2281	xylim = []
2282	Page.toolbar.push_current()
2283	Page.toolbar.draw()
2284	else:
2285	Page.canvas.draw()
2286
2287	################################################################################
2288	##### PlotStrain
2289	################################################################################
2290
2291	def PlotStrain(G2frame,data,newPlot=False):
2292	'''plot of strain data, used for diagnostic purposes
2293	'''
2294	def OnMotion(event):
2295	xpos = event.xdata
2296	if xpos: #avoid out of frame mouse position
2297	ypos = event.ydata
2298	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2299	try:
2300	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2301	except TypeError:
2302	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2303
2304	try:
2305	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2306	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2307	if not newPlot:
2308	Plot = Page.figure.gca()
2309	xylim = Plot.get_xlim(),Plot.get_ylim()
2310	Page.figure.clf()
2311	Plot = Page.figure.gca()
2312	except ValueError:
2313	newPlot = True
2314	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2315	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2316	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2317	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2318
2319	Page.Choice = None
2320	Page.SetFocus()
2321	G2frame.G2plotNB.status.DestroyChildren()
2322	Plot.set_title('Strain')
2323	Plot.set_ylabel(r'd-spacing',fontsize=14)
2324	Plot.set_xlabel(r'Azimuth',fontsize=14)
2325	colors=['b','g','r','c','m','k']
2326	for N,item in enumerate(data['d-zero']):
2327	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2328	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2329	Y,X = np.array(item['ImtaCalc'])
2330	Plot.plot(X,Y,colors[N%6],picker=False)
2331	if not newPlot:
2332	Page.toolbar.push_current()
2333	Plot.set_xlim(xylim[0])
2334	Plot.set_ylim(xylim[1])
2335	xylim = []
2336	Page.toolbar.push_current()
2337	Page.toolbar.draw()
2338	else:
2339	Page.canvas.draw()
2340
2341	################################################################################
2342	##### PlotSASDSizeDist
2343	################################################################################
2344
2345	def PlotSASDSizeDist(G2frame):
2346
2347	def OnPageChanged(event):
2348	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2349	if 'Powder' in PlotText:
2350	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2351	elif 'Size' in PlotText:
2352	PlotSASDSizeDist(G2frame)
2353
2354	def OnMotion(event):
2355	xpos = event.xdata
2356	if xpos: #avoid out of frame mouse position
2357	ypos = event.ydata
2358	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2359	try:
2360	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2361	except TypeError:
2362	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2363
2364	try:
2365	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2366	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2367	Page.figure.clf()
2368	Plot = Page.figure.gca() #get a fresh plot after clf()
2369	except ValueError:
2370	newPlot = True
2371	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2372	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2373	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2374	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2375	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2376	Page.Choice = None
2377	Page.SetFocus()
2378	PatternId = G2frame.PatternId
2379	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2380	Bins,Dbins,BinMag = data['Size']['Distribution']
2381	Plot.set_title('Size Distribution')
2382	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2383	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2384	if data['Size']['logBins']:
2385	Plot.set_xscale("log",nonposy='mask')
2386	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2387	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2388	if 'Size Calc' in data:
2389	Rbins,Dist = data['Size Calc']
2390	for i in range(len(Rbins)):
2391	if len(Rbins[i]):
2392	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2393	Page.canvas.draw()
2394
2395	################################################################################
2396	##### PlotPowderLines
2397	################################################################################
2398
2399	def PlotPowderLines(G2frame):
2400	''' plotting of powder lines (i.e. no powder pattern) as sticks
2401	'''
2402
2403	def OnMotion(event):
2404	xpos = event.xdata
2405	if xpos: #avoid out of frame mouse position
2406	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2407	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2408	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2409	found = []
2410	if len(G2frame.HKL):
2411	view = Page.toolbar._views.forward()[0][:2]
2412	wid = view[1]-view[0]
2413	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2414	if len(found):
2415	h,k,l = found[0][:3]
2416	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2417	else:
2418	Page.canvas.SetToolTipString('')
2419
2420	try:
2421	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2422	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2423	Page.figure.clf()
2424	Plot = Page.figure.gca()
2425	except ValueError:
2426	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2427	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2428	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2429	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2430
2431	Page.Choice = None
2432	Page.SetFocus()
2433	Plot.set_title('Powder Pattern Lines')
2434	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2435	PickId = G2frame.PickId
2436	PatternId = G2frame.PatternId
2437	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2438	for peak in peaks:
2439	Plot.axvline(peak[0],color='b')
2440	for hkl in G2frame.HKL:
2441	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2442	xmin = peaks[0][0]
2443	xmax = peaks[-1][0]
2444	delt = xmax-xmin
2445	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2446	Plot.set_xlim(xlim)
2447	Page.canvas.draw()
2448	Page.toolbar.push_current()
2449
2450	################################################################################
2451	##### PlotPeakWidths
2452	################################################################################
2453
2454	def PlotPeakWidths(G2frame):
2455	''' Plotting of instrument broadening terms as function of 2-theta
2456	Seen when "Instrument Parameters" chosen from powder pattern data tree
2457	'''
2458	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2459	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2460	# 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.)
2461	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2462	PatternId = G2frame.PatternId
2463	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2464	if limitID:
2465	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2466	else:
2467	return
2468	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2469	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2470	if 'C' in Parms['Type'][0]:
2471	lam = G2mth.getWave(Parms)
2472	else:
2473	difC = Parms['difC'][0]
2474	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2475	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2476	except TypeError:
2477	print "Your peak list needs reformatting...",
2478	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2479	G2frame.PatternTree.SelectItem(item)
2480	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2481	G2frame.PatternTree.SelectItem(item)
2482	print "done"
2483	return
2484	try:
2485	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2486	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2487	Page.figure.clf()
2488	Plot = Page.figure.gca()
2489	except ValueError:
2490	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2491	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2492	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2493	Page.Choice = None
2494	Page.SetFocus()
2495
2496	Page.canvas.SetToolTipString('')
2497	colors=['b','g','r','c','m','k']
2498	X = []
2499	Y = []
2500	Z = []
2501	W = []
2502	if 'C' in Parms['Type'][0]:
2503	Plot.set_title('Instrument and sample peak widths')
2504	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2505	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2506	try:
2507	Xmin,Xmax = limits[1]
2508	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2509	Q = 4.np.pinpsind(X/2.)/lam
2510	Z = np.ones_like(X)
2511	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2512	s = 1.17741np.sqrt(data[4])np.pi/18000.
2513	g = data[6]*np.pi/18000.
2514	G = G2pwd.getgamFW(g,s)
2515	Y = s/nptand(X/2.)
2516	Z = g/nptand(X/2.)
2517	W = G/nptand(X/2.)
2518	Plot.plot(Q,Y,color='r',label='Gaussian')
2519	Plot.plot(Q,Z,color='g',label='Lorentzian')
2520	Plot.plot(Q,W,color='b',label='G+L')
2521
2522	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2523	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2524	gf = fit[6]*np.pi/18000.
2525	Gf = G2pwd.getgamFW(gf,sf)
2526	Yf = sf/nptand(X/2.)
2527	Zf = gf/nptand(X/2.)
2528	Wf = Gf/nptand(X/2.)
2529	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2530	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2531	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2532
2533	X = []
2534	Y = []
2535	Z = []
2536	W = []
2537	V = []
2538	for peak in peaks:
2539	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2540	try:
2541	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2542	except ValueError:
2543	s = 0.01
2544	g = peak[6]*math.pi/18000.
2545	G = G2pwd.getgamFW(g,s)
2546	Y.append(s/tand(peak[0]/2.))
2547	Z.append(g/tand(peak[0]/2.))
2548	W.append(G/tand(peak[0]/2.))
2549	if len(peaks):
2550	Plot.plot(X,Y,'+',color='r',label='G peak')
2551	Plot.plot(X,Z,'+',color='g',label='L peak')
2552	Plot.plot(X,W,'+',color='b',label='G+L peak')
2553	Plot.legend(loc='best')
2554	Page.canvas.draw()
2555	except ValueError:
2556	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2557	'%.3f'%(2*theta)
2558	G2frame.G2plotNB.Delete('Peak Widths')
2559	else: #'T'OF
2560	Plot.set_title('Instrument and sample peak coefficients')
2561	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2562	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2563	Xmin,Xmax = limits[1]
2564	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2565	Z = np.ones_like(T)
2566	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2567	ds = T/difC
2568	Q = 2.*np.pi/ds
2569	A = data[4]
2570	B = data[6]
2571	S = 1.17741*np.sqrt(data[8])/T
2572	G = data[10]/T
2573	Plot.plot(Q,A,color='r',label='Alpha')
2574	Plot.plot(Q,B,color='g',label='Beta')
2575	Plot.plot(Q,S,color='b',label='Gaussian')
2576	Plot.plot(Q,G,color='m',label='Lorentzian')
2577
2578	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2579	ds = T/difC
2580	Q = 2.*np.pi/ds
2581	Af = fit[4]
2582	Bf = fit[6]
2583	Sf = 1.17741*np.sqrt(fit[8])/T
2584	Gf = fit[10]/T
2585	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2586	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2587	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2588	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2589
2590	T = []
2591	A = []
2592	B = []
2593	S = []
2594	G = []
2595	W = []
2596	Q = []
2597	V = []
2598	for peak in peaks:
2599	T.append(peak[0])
2600	A.append(peak[4])
2601	B.append(peak[6])
2602	Q.append(2.np.pidifC/peak[0])
2603	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2604	G.append(peak[10]/peak[0])
2605
2606
2607	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2608	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2609	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2610	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2611	Plot.legend(loc='best')
2612	Page.canvas.draw()
2613
2614
2615	################################################################################
2616	##### PlotSizeStrainPO
2617	################################################################################
2618
2619	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2620	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2621	'''
2622
2623	PatternId = G2frame.PatternId
2624	generalData = data['General']
2625	SGData = generalData['SGData']
2626	SGLaue = SGData['SGLaue']
2627	if Start: #initialize the spherical harmonics qlmn arrays
2628	ptx.pyqlmninit()
2629	Start = False
2630	# MuStrKeys = G2spc.MustrainNames(SGData)
2631	cell = generalData['Cell'][1:]
2632	A,B = G2lat.cell2AB(cell[:6])
2633	Vol = cell[6]
2634	useList = data['Histograms']
2635	phase = generalData['Name']
2636	plotType = generalData['Data plot type']
2637	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2638	for ptype in plotDict:
2639	G2frame.G2plotNB.Delete(ptype)
2640	if plotType in ['None'] or not useList:
2641	return
2642	if hist == '':
2643	hist = useList.keys()[0]
2644	numPlots = len(useList)
2645
2646	try:
2647	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2648	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2649	Page.figure.clf()
2650	Plot = Page.figure.gca()
2651	if not Page.IsShown():
2652	Page.Show()
2653	except ValueError:
2654	if plotType in ['Mustrain','Size']:
2655	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2656	else:
2657	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2658	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2659	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2660	Page.Choice = None
2661	G2frame.G2plotNB.status.SetStatusText('',1)
2662
2663	PHI = np.linspace(0.,360.,30,True)
2664	PSI = np.linspace(0.,180.,30,True)
2665	X = np.outer(npsind(PHI),npsind(PSI))
2666	Y = np.outer(npcosd(PHI),npsind(PSI))
2667	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2668	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2669	coeff = useList[hist][plotDict[plotType]]
2670	except KeyError:
2671	return
2672	if plotType in ['Mustrain','Size']:
2673	if coeff[0] == 'isotropic':
2674	X *= coeff[1][0]
2675	Y *= coeff[1][0]
2676	Z *= coeff[1][0]
2677	elif coeff[0] == 'uniaxial':
2678
2679	def uniaxCalc(xyz,iso,aniso,axes):
2680	Z = np.array(axes)
2681	cp = abs(np.dot(xyz,Z))
2682	sp = np.sqrt(1.-cp**2)
2683	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2684	return R*xyz
2685
2686	iso,aniso = coeff[1][:2]
2687	axes = np.inner(A,np.array(coeff[3]))
2688	axes /= nl.norm(axes)
2689	Shkl = np.array(coeff[1])
2690	XYZ = np.dstack((X,Y,Z))
2691	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2692	X,Y,Z = np.dsplit(XYZ,3)
2693	X = X[:,:,0]
2694	Y = Y[:,:,0]
2695	Z = Z[:,:,0]
2696
2697	elif coeff[0] == 'ellipsoidal':
2698
2699	def ellipseCalc(xyz,E,R):
2700	XYZ = xyz*E.T
2701	return np.inner(XYZ.T,R)
2702
2703	S6 = coeff[4]
2704	Sij = G2lat.U6toUij(S6)
2705	E,R = nl.eigh(Sij)
2706	XYZ = np.dstack((X,Y,Z))
2707	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2708	X,Y,Z = np.dsplit(XYZ,3)
2709	X = X[:,:,0]
2710	Y = Y[:,:,0]
2711	Z = Z[:,:,0]
2712
2713	elif coeff[0] == 'generalized':
2714
2715	def genMustrain(xyz,SGData,A,Shkl):
2716	uvw = np.inner(A.T,xyz)
2717	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2718	Sum = np.sum(np.multiply(Shkl,Strm))
2719	Sum = np.where(Sum > 0.01,Sum,0.01)
2720	Sum = np.sqrt(Sum)
2721	return Sum*xyz
2722
2723	Shkl = np.array(coeff[4])
2724	if np.any(Shkl):
2725	XYZ = np.dstack((X,Y,Z))
2726	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2727	X,Y,Z = np.dsplit(XYZ,3)
2728	X = X[:,:,0]
2729	Y = Y[:,:,0]
2730	Z = Z[:,:,0]
2731
2732	if np.any(X) and np.any(Y) and np.any(Z):
2733	errFlags = np.seterr(all='ignore')
2734	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2735	np.seterr(all='ignore')
2736	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2737	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2738	Plot.set_xlim3d(XYZlim)
2739	Plot.set_ylim3d(XYZlim)
2740	Plot.set_zlim3d(XYZlim)
2741	Plot.set_aspect('equal')
2742	if plotType == 'Size':
2743	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2744	Plot.set_xlabel(r'X, $\mu$m')
2745	Plot.set_ylabel(r'Y, $\mu$m')
2746	Plot.set_zlabel(r'Z, $\mu$m')
2747	else:
2748	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2749	Plot.set_xlabel(r'X, $\mu$strain')
2750	Plot.set_ylabel(r'Y, $\mu$strain')
2751	Plot.set_zlabel(r'Z, $\mu$strain')
2752	else:
2753	h,k,l = generalData['POhkl']
2754	if coeff[0] == 'MD':
2755	print 'March-Dollase preferred orientation plot'
2756
2757	else:
2758	PH = np.array(generalData['POhkl'])
2759	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2760	SHCoef = {}
2761	for item in coeff[5]:
2762	L,N = eval(item.strip('C'))
2763	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2764	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2765	X = np.linspace(0,90.0,26)
2766	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2767	Plot.plot(X,Y,color='k',label=str(PH))
2768	Plot.legend(loc='best')
2769	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2770	Plot.set_xlabel(r'$\psi$',fontsize=16)
2771	Plot.set_ylabel('MRD',fontsize=14)
2772	Page.canvas.draw()
2773
2774	################################################################################
2775	##### PlotTexture
2776	################################################################################
2777
2778	def PlotTexture(G2frame,data,Start=False):
2779	'''Pole figure, inverse pole figure plotting.
2780	dict generalData contains all phase info needed which is in data
2781	'''
2782
2783	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2784	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2785	PatternId = G2frame.PatternId
2786	generalData = data['General']
2787	SGData = generalData['SGData']
2788	pName = generalData['Name']
2789	textureData = generalData['SH Texture']
2790	G2frame.G2plotNB.Delete('Texture')
2791	if not textureData['Order']:
2792	return #no plot!!
2793	SHData = generalData['SH Texture']
2794	SHCoef = SHData['SH Coeff'][1]
2795	cell = generalData['Cell'][1:7]
2796	Amat,Bmat = G2lat.cell2AB(cell)
2797	sq2 = 1.0/math.sqrt(2.0)
2798
2799	def rp2xyz(r,p):
2800	z = npcosd(r)
2801	xy = np.sqrt(1.-z**2)
2802	return xynpsind(p),xynpcosd(p),z
2803
2804	def OnMotion(event):
2805	SHData = data['General']['SH Texture']
2806	if event.xdata and event.ydata: #avoid out of frame errors
2807	xpos = event.xdata
2808	ypos = event.ydata
2809	if 'Inverse' in SHData['PlotType']:
2810	r = xpos2+ypos2
2811	if r <= 1.0:
2812	if 'equal' in G2frame.Projection:
2813	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2814	else:
2815	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2816	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2817	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2818	y,x,z = list(xyz/np.max(np.abs(xyz)))
2819
2820	G2frame.G2plotNB.status.SetFields(['',
2821	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2822
2823	elif 'Axial' in SHData['PlotType']:
2824	pass
2825
2826	else: #ordinary pole figure
2827	z = xpos2+ypos2
2828	if z <= 1.0:
2829	z = np.sqrt(z)
2830	if 'equal' in G2frame.Projection:
2831	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2832	else:
2833	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2834	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2835	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2836
2837	try:
2838	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2839	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2840	Page.figure.clf()
2841	Plot = Page.figure.gca()
2842	if not Page.IsShown():
2843	Page.Show()
2844	except ValueError:
2845	if '3D' in SHData['PlotType']:
2846	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2847	else:
2848	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2849	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2850	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2851	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2852
2853	Page.Choice = None
2854	Page.SetFocus()
2855	G2frame.G2plotNB.status.SetFields(['',''])
2856	PH = np.array(SHData['PFhkl'])
2857	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2858	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2859	if not np.any(ODFln):
2860	return
2861	PX = np.array(SHData['PFxyz'])
2862	gam = atan2d(PX[0],PX[1])
2863	xy = math.sqrt(PX[0]2+PX[1]2)
2864	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2865	psi = asind(xy/xyz)
2866	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2867	if 'Axial' in SHData['PlotType']:
2868	X = np.linspace(0,90.0,26)
2869	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2870	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2871	Plot.legend(loc='best')
2872	h,k,l = SHData['PFhkl']
2873	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2874	Plot.set_xlabel(r'$\psi$',fontsize=16)
2875	Plot.set_ylabel('MRD',fontsize=14)
2876
2877	else:
2878	npts = 201
2879	if 'Inverse' in SHData['PlotType']:
2880	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2881	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2882	if 'equal' in G2frame.Projection:
2883	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2884	else:
2885	R = np.where(R <= 1.,2.*npatand(R),0.0)
2886	Z = np.zeros_like(R)
2887	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2888	Z = np.reshape(Z,(npts,npts))
2889	try:
2890	CS = Plot.contour(Y,X,Z,aspect='equal')
2891	Plot.clabel(CS,fontsize=9,inline=1)
2892	except ValueError:
2893	pass
2894	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2895	Page.figure.colorbar(Img)
2896	x,y,z = SHData['PFxyz']
2897	Plot.axis('off')
2898	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2899	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2900
2901	elif '3D' in SHData['PlotType']:
2902	PSI,GAM = np.mgrid[0:31,0:31]
2903	PSI = PSI.flatten()*6.
2904	GAM = GAM.flatten()*12.
2905	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2906	GAM = np.linspace(0.,360.,31,True)
2907	PSI = np.linspace(0.,180.,31,True)
2908	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2909	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2910	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2911	h,k,l = SHData['PFhkl']
2912
2913	if np.any(X) and np.any(Y) and np.any(Z):
2914	errFlags = np.seterr(all='ignore')
2915	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2916	np.seterr(all='ignore')
2917	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2918	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2919	Plot.set_xlim3d(XYZlim)
2920	Plot.set_ylim3d(XYZlim)
2921	Plot.set_zlim3d(XYZlim)
2922	Plot.set_aspect('equal')
2923	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
2924	Plot.set_xlabel(r'X, MRD')
2925	Plot.set_ylabel(r'Y, MRD')
2926	Plot.set_zlabel(r'Z, MRD')
2927	else:
2928	PFproj = textureData.get('PFproj','XY')
2929	PRrev = textureData.get('PFrev',False)
2930	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2931	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2932	if 'equal' in G2frame.Projection:
2933	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2934	else:
2935	R = np.where(R <= 1.,2.*npatand(R),0.0)
2936	Z = np.zeros_like(R)
2937	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2938	Z = np.reshape(Z,(npts,npts))
2939	try:
2940	CS = Plot.contour(Y,X,Z,aspect='equal')
2941	Plot.clabel(CS,fontsize=9,inline=1)
2942	except ValueError:
2943	pass
2944	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2945	Page.figure.colorbar(Img)
2946	h,k,l = SHData['PFhkl']
2947	Plot.axis('off')
2948	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
2949	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2950	Page.canvas.draw()
2951
2952	################################################################################
2953	##### Plot Modulation
2954	################################################################################
2955
2956	def ModulationPlot(G2frame,data,atom,ax,off=0):
2957	global Off,Atom,Ax
2958	Off = off
2959	Atom = atom
2960	Ax = ax
2961	def OnMotion(event):
2962	xpos = event.xdata
2963	if xpos: #avoid out of frame mouse position
2964	ypos = event.ydata
2965	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2966	try:
2967	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f'%(xpos,GkDelta+Ax,ypos),1)
2968	except TypeError:
2969	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2970
2971	def OnPlotKeyPress(event):
2972	global Off,Atom,Ax
2973	newPlot = False
2974	if event.key == '0':
2975	Off = 0
2976	elif event.key in ['+','=']:
2977	Off += 1
2978	elif event.key == '-':
2979	Off -= 1
2980	elif event.key in ['l','r',] and mapData['Flip']:
2981	roll = 1
2982	if event.key == 'l':
2983	roll = -1
2984	rho = Map['rho']
2985	Map['rho'] = np.roll(rho,roll,axis=3)
2986	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
2987
2988	try:
2989	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
2990	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2991	Page.figure.clf()
2992	Plot = Page.figure.gca()
2993	if not Page.IsShown():
2994	Page.Show()
2995	except ValueError:
2996	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
2997	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
2998	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2999	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3000	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3001
3002	Page.SetFocus()
3003	General = data['General']
3004	cx,ct,cs,cia = General['AtomPtrs']
3005	mapData = General['Map']
3006	if mapData['Flip']:
3007	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3008	else:
3009	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3010	Page.keyPress = OnPlotKeyPress
3011	Map = General['4DmapData']
3012	MapType = Map['MapType']
3013	rhoSize = np.array(Map['rho'].shape)
3014	atxyz = np.array(atom[cx:cx+3])
3015	waveType = atom[-1]['SS1']['waveType']
3016	Spos = atom[-1]['SS1']['Spos']
3017	tau = np.linspace(0.,2.,101)
3018	wave = np.zeros((3,101))
3019	if len(Spos):
3020	scof = []
3021	ccof = []
3022	for i,spos in enumerate(Spos):
3023	if waveType in ['Sawtooth','ZigZag'] and not i:
3024	Toff = spos[0][0]
3025	slopes = np.array(spos[0][1:])
3026	if waveType == 'Sawtooth':
3027	wave = G2mth.posSawtooth(tau,Toff,slopes)
3028	elif waveType == 'ZigZag':
3029	wave = G2mth.posZigZag(tau,Toff,slopes)
3030	else:
3031	scof.append(spos[0][:3])
3032	ccof.append(spos[0][3:])
3033	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof),1) #hmm, why -1 work for Na2CO3?
3034	if mapData['Flip']:
3035	Title = 'Charge flip'
3036	else:
3037	Title = MapType
3038	Title += ' map for atom '+atom[0]+ \
3039	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3040	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
3041	ix += (rhoSize[:3]/2)
3042	ix = ix%rhoSize[:3]
3043	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3044	ix = rhoSize[:3]/2
3045	ib = 4
3046	if Ax == 'x':
3047	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3048	Plot.plot(tau,wave[0])
3049	elif Ax == 'y':
3050	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3051	Plot.plot(tau,wave[1])
3052	elif Ax == 'z':
3053	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3054	Plot.plot(tau,wave[2])
3055	Plot.set_title(Title)
3056	Plot.set_xlabel('t')
3057	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3058	Slab = np.hstack((slab,slab,slab))
3059	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
3060	Page.canvas.draw()
3061
3062	################################################################################
3063	##### PlotCovariance
3064	################################################################################
3065
3066	def PlotCovariance(G2frame,Data):
3067	'needs a doc string'
3068	if not Data:
3069	print 'No covariance matrix available'
3070	return
3071	varyList = Data['varyList']
3072	values = Data['variables']
3073	Xmax = len(varyList)
3074	covMatrix = Data['covMatrix']
3075	sig = np.sqrt(np.diag(covMatrix))
3076	xvar = np.outer(sig,np.ones_like(sig))
3077	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3078	title = ' for\n'+Data['title']
3079	newAtomDict = Data.get('newAtomDict',{})
3080	G2frame.G2plotNB.Delete('Covariance')
3081
3082
3083	def OnPlotKeyPress(event):
3084	newPlot = False
3085	if event.key == 's':
3086	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3087	choice.sort()
3088	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3089	if dlg.ShowModal() == wx.ID_OK:
3090	sel = dlg.GetSelection()
3091	G2frame.VcovColor = choice[sel]
3092	else:
3093	G2frame.VcovColor = 'RdYlGn'
3094	dlg.Destroy()
3095	PlotCovariance(G2frame,Data)
3096
3097	def OnMotion(event):
3098	if event.button:
3099	ytics = imgAx.get_yticks()
3100	ytics = np.where(ytics<len(varyList),ytics,-1)
3101	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3102	imgAx.set_yticklabels(ylabs)
3103	if event.xdata and event.ydata: #avoid out of frame errors
3104	xpos = int(event.xdata+.5)
3105	ypos = int(event.ydata+.5)
3106	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3107	if xpos == ypos:
3108	value = values[xpos]
3109	name = varyList[xpos]
3110	if varyList[xpos] in newAtomDict:
3111	name,value = newAtomDict[name]
3112	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3113	else:
3114	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3115	Page.canvas.SetToolTipString(msg)
3116	G2frame.G2plotNB.status.SetFields(['',msg])
3117
3118	try:
3119	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3120	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3121	Page.figure.clf()
3122	Plot = Page.figure.gca()
3123	if not Page.IsShown():
3124	Page.Show()
3125	except ValueError:
3126	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3127	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3128	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3129	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3130	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3131	Page.Choice = ['s: to change colors']
3132	Page.keyPress = OnPlotKeyPress
3133	Page.SetFocus()
3134	G2frame.G2plotNB.status.SetFields(['',''])
3135	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3136	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3137	vmin=-1.,vmax=1.)
3138	imgAx = Img.get_axes()
3139	ytics = imgAx.get_yticks()
3140	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3141	imgAx.set_yticklabels(ylabs)
3142	colorBar = Page.figure.colorbar(Img)
3143	Plot.set_title('V-Cov matrix'+title)
3144	Plot.set_xlabel('Variable number')
3145	Plot.set_ylabel('Variable name')
3146	Page.canvas.draw()
3147
3148	################################################################################
3149	##### PlotTorsion
3150	################################################################################
3151
3152	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3153	'needs a doc string'
3154
3155	global names
3156	names = Names
3157	sum = np.sum(Torsion)
3158	torsion = np.log(2*Torsion+1.)/sum
3159	tMin = np.min(torsion)
3160	tMax = np.max(torsion)
3161	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3162	X = np.linspace(0.,360.,num=45)
3163
3164	def OnPick(event):
3165	ind = event.ind[0]
3166	msg = 'atoms:'+names[ind]
3167	Page.canvas.SetToolTipString(msg)
3168	try:
3169	page = G2frame.dataDisplay.GetSelection()
3170	except:
3171	return
3172	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3173	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3174	torGrid.ClearSelection()
3175	for row in range(torGrid.GetNumberRows()):
3176	if names[ind] in torGrid.GetCellValue(row,0):
3177	torGrid.SelectRow(row)
3178	torGrid.ForceRefresh()
3179
3180	def OnMotion(event):
3181	if event.xdata and event.ydata: #avoid out of frame errors
3182	xpos = event.xdata
3183	ypos = event.ydata
3184	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3185	Page.canvas.SetToolTipString(msg)
3186
3187	try:
3188	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3189	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3190	Page.figure.clf()
3191	Plot = Page.figure.gca()
3192	if not Page.IsShown():
3193	Page.Show()
3194	except ValueError:
3195	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3196	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3197	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3198	Page.canvas.mpl_connect('pick_event', OnPick)
3199	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3200
3201	Page.SetFocus()
3202	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3203	Plot.plot(X,torsion,'b+')
3204	if len(Coeff):
3205	X2 = np.linspace(0.,360.,45)
3206	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3207	Plot.plot(X2,Y2,'r')
3208	if len(Angles):
3209	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3210	Plot.plot(Angles,Eval,'ro',picker=5)
3211	Plot.set_xlim((0.,360.))
3212	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3213	Plot.set_xlabel('angle',fontsize=16)
3214	Plot.set_ylabel('Energy',fontsize=16)
3215	Page.canvas.draw()
3216
3217	################################################################################
3218	##### PlotRama
3219	################################################################################
3220
3221	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3222	'needs a doc string'
3223
3224	global names
3225	names = Names
3226	rama = np.log(2*Rama+1.)
3227	ramaMax = np.max(rama)
3228	rama = np.reshape(rama,(45,45))
3229	global Phi,Psi
3230	Phi = []
3231	Psi = []
3232
3233	def OnPlotKeyPress(event):
3234	newPlot = False
3235	if event.key == 's':
3236	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3237	choice.sort()
3238	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3239	if dlg.ShowModal() == wx.ID_OK:
3240	sel = dlg.GetSelection()
3241	G2frame.RamaColor = choice[sel]
3242	else:
3243	G2frame.RamaColor = 'RdYlGn'
3244	dlg.Destroy()
3245	PlotRama(G2frame,phaseName,Rama)
3246
3247	def OnPick(event):
3248	ind = event.ind[0]
3249	msg = 'atoms:'+names[ind]
3250	Page.canvas.SetToolTipString(msg)
3251	try:
3252	page = G2frame.dataDisplay.GetSelection()
3253	except:
3254	return
3255	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3256	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3257	ramaGrid.ClearSelection()
3258	for row in range(ramaGrid.GetNumberRows()):
3259	if names[ind] in ramaGrid.GetCellValue(row,0):
3260	ramaGrid.SelectRow(row)
3261	ramaGrid.ForceRefresh()
3262
3263	def OnMotion(event):
3264	if event.xdata and event.ydata: #avoid out of frame errors
3265	xpos = event.xdata
3266	ypos = event.ydata
3267	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3268	Page.canvas.SetToolTipString(msg)
3269
3270	try:
3271	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3272	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3273	Page.figure.clf()
3274	Plot = Page.figure.gca()
3275	if not Page.IsShown():
3276	Page.Show()
3277	except ValueError:
3278	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3279	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3280	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3281	Page.canvas.mpl_connect('pick_event', OnPick)
3282	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3283	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3284
3285	Page.Choice = ['s: to change colors']
3286	Page.keyPress = OnPlotKeyPress
3287	Page.SetFocus()
3288	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3289	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3290	if RamaName == 'All' or '-1' in RamaName:
3291	if len(Coeff):
3292	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3293	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3294	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3295	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3296	extent=[-180,180,-180,180],origin='lower')
3297	if len(PhiPsi):
3298	Phi,Psi = PhiPsi.T
3299	Phi = np.where(Phi>180.,Phi-360.,Phi)
3300	Psi = np.where(Psi>180.,Psi-360.,Psi)
3301	Plot.plot(Phi,Psi,'ro',picker=5)
3302	Plot.set_xlim((-180.,180.))
3303	Plot.set_ylim((-180.,180.))
3304	else:
3305	if len(Coeff):
3306	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3307	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3308	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3309	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3310	extent=[0,360,0,360],origin='lower')
3311	if len(PhiPsi):
3312	Phi,Psi = PhiPsi.T
3313	Plot.plot(Phi,Psi,'ro',picker=5)
3314	Plot.set_xlim((0.,360.))
3315	Plot.set_ylim((0.,360.))
3316	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3317	Plot.set_xlabel(r'$\phi$',fontsize=16)
3318	Plot.set_ylabel(r'$\psi$',fontsize=16)
3319	colorBar = Page.figure.colorbar(Img)
3320	Page.canvas.draw()
3321
3322
3323	################################################################################
3324	##### PlotSeq
3325	################################################################################
3326	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3327	'''Plot a result from a sequential refinement
3328
3329	:param wx.Frame G2frame: The main GSAS-II tree "window"
3330	:param list ColumnList: list of int values corresponding to columns
3331	selected as y values
3332	:param function TableGet: a function that takes a column number
3333	as argument and returns the column label, the values and there ESDs (or None)
3334	:param function SelectX: a function that returns a selected column
3335	number (or None) as the X-axis selection
3336	'''
3337	global Title,xLabel,yLabel
3338	xLabel = yLabel = Title = ''
3339	def OnMotion(event):
3340	if event.xdata and event.ydata: #avoid out of frame errors
3341	xpos = event.xdata
3342	ypos = event.ydata
3343	msg = '%5.3f %.6g'%(xpos,ypos)
3344	Page.canvas.SetToolTipString(msg)
3345
3346	def OnKeyPress(event):
3347	global Title,xLabel,yLabel
3348	if event.key == 's':
3349	G2frame.seqXaxis = G2frame.seqXselect()
3350	Draw()
3351	elif event.key == 't':
3352	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3353	[Title,xLabel,yLabel])
3354	if dlg.Show():
3355	Title,xLabel,yLabel = dlg.GetValues()
3356	dlg.Destroy()
3357	Draw()
3358	elif event.key == 'l':
3359	G2frame.seqLines = not G2frame.seqLines
3360	wx.CallAfter(Draw)
3361
3362	def Draw():
3363	global Title,xLabel,yLabel
3364	Page.SetFocus()
3365	G2frame.G2plotNB.status.SetStatusText( \
3366	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3367	Plot.clear()
3368	if G2frame.seqXaxis is not None:
3369	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3370	else:
3371	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3372	xName = 'Data sequence number'
3373	for col in Page.seqYaxisList:
3374	name,Y,sig = Page.seqTableGet(col)
3375	# deal with missing (None) values
3376	Xnew = []
3377	Ynew = []
3378	Ysnew = []
3379	for i in range(len(X)):
3380	if X[i] is None or Y[i] is None: continue
3381	Xnew.append(X[i])
3382	Ynew.append(Y[i])
3383	if sig: Ysnew.append(sig[i])
3384	if Ysnew:
3385	if G2frame.seqReverse and not G2frame.seqXaxis:
3386	Ynew = Ynew[::-1]
3387	Ysnew = Ysnew[::-1]
3388	if G2frame.seqLines:
3389	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3390	else:
3391	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3392	else:
3393	if G2frame.seqReverse and not G2frame.seqXaxis:
3394	Ynew = Ynew[::-1]
3395	Plot.plot(Xnew,Ynew)
3396	Plot.plot(Xnew,Ynew,'o',label=name)
3397	if Page.fitvals: # TODO: deal with fitting of None values
3398	if G2frame.seqReverse and not G2frame.seqXaxis:
3399	Page.fitvals = Page.fitvals[::-1]
3400	Plot.plot(X,Page.fitvals,label='Fit')
3401
3402	Plot.legend(loc='best')
3403	if Title:
3404	Plot.set_title(Title)
3405	else:
3406	Plot.set_title('')
3407	if xLabel:
3408	Plot.set_xlabel(xLabel)
3409	else:
3410	Plot.set_xlabel(xName)
3411	if yLabel:
3412	Plot.set_ylabel(yLabel)
3413	else:
3414	Plot.set_ylabel('Parameter values')
3415	Page.canvas.draw()
3416
3417	G2frame.seqXselect = SelectX
3418	try:
3419	G2frame.seqXaxis
3420	except:
3421	G2frame.seqXaxis = None
3422
3423	if fitnum is None:
3424	label = 'Sequential refinement'
3425	else:
3426	label = 'Parametric fit #'+str(fitnum+1)
3427	try:
3428	plotNum = G2frame.G2plotNB.plotList.index(label)
3429	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3430	Page.figure.clf()
3431	Plot = Page.figure.gca()
3432	if not Page.IsShown():
3433	Page.Show()
3434	except ValueError:
3435	Plot = G2frame.G2plotNB.addMpl(label).gca()
3436	plotNum = G2frame.G2plotNB.plotList.index(label)
3437	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3438	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3439	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3440	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3441	Page.keyPress = OnKeyPress
3442	Page.seqYaxisList = ColumnList
3443	Page.seqTableGet = TableGet
3444	Page.fitvals = fitvals
3445
3446	Draw()
3447	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3448
3449	################################################################################
3450	##### PlotExposedImage & PlotImage
3451	################################################################################
3452
3453	def PlotExposedImage(G2frame,newPlot=False,event=None):
3454	'''General access module for 2D image plotting
3455	'''
3456	plotNo = G2frame.G2plotNB.nb.GetSelection()
3457	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3458	PlotImage(G2frame,newPlot,event,newImage=True)
3459	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3460	PlotIntegration(G2frame,newPlot,event)
3461
3462	def OnStartMask(G2frame):
3463	'''Initiate the start of a Frame or Polygon map
3464
3465	:param wx.Frame G2frame: The main GSAS-II tree "window"
3466	:param str eventkey: a single letter ('f' or 'p') that
3467	determines what type of mask is created.
3468	'''
3469	Masks = G2frame.PatternTree.GetItemPyData(
3470	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3471	if G2frame.MaskKey == 'f':
3472	Masks['Frames'] = []
3473	elif G2frame.MaskKey == 'p':
3474	Masks['Polygons'].append([])
3475	elif G2frame.MaskKey == 's':
3476	Masks['Points'].append([])
3477	elif G2frame.MaskKey == 'a':
3478	Masks['Arcs'].append([])
3479	elif G2frame.MaskKey == 'r':
3480	Masks['Rings'].append([])
3481	G2imG.UpdateMasks(G2frame,Masks)
3482	PlotImage(G2frame,newImage=True)
3483
3484	def OnStartNewDzero(G2frame):
3485	'''Initiate the start of adding a new d-zero to a strain data set
3486
3487	:param wx.Frame G2frame: The main GSAS-II tree "window"
3488	:param str eventkey: a single letter ('a') that
3489	triggers the addition of a d-zero.
3490	'''
3491	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3492	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3493	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3494	return data
3495
3496	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3497	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3498	masks, etc.
3499	'''
3500	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3501	import numpy.ma as ma
3502	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3503	global Data,Masks,StrSta
3504	colors=['b','g','r','c','m','k']
3505	Data = G2frame.PatternTree.GetItemPyData(
3506	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3507	# patch
3508	if 'invert_x' not in Data:
3509	Data['invert_x'] = False
3510	Data['invert_y'] = True
3511	# end patch
3512	Masks = G2frame.PatternTree.GetItemPyData(
3513	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3514	try: #may be absent
3515	StrSta = G2frame.PatternTree.GetItemPyData(
3516	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3517	except TypeError: #is missing
3518	StrSta = {}
3519
3520	def OnImMotion(event):
3521	Page.canvas.SetToolTipString('')
3522	sizexy = Data['size']
3523	FlatBkg = Data.get('Flat Bkg',0.)
3524	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3525	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3526	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3527	item = G2frame.itemPicked
3528	pixelSize = Data['pixelSize']
3529	scalex = 1000./pixelSize[0]
3530	scaley = 1000./pixelSize[1]
3531	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3532	if 'Text' in str(item):
3533	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3534	else:
3535	xcent,ycent = Data['center']
3536	xpos = event.xdata-xcent
3537	ypos = event.ydata-ycent
3538	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3539	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3540	Page.canvas.SetToolTipString('%6d deg'%(azm))
3541	elif 'line1' in str(item) or 'line2' in str(item):
3542	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3543	else:
3544	xpos = event.xdata
3545	ypos = event.ydata
3546	xpix = xpos*scalex
3547	ypix = ypos*scaley
3548	Int = 0
3549	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3550	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3551	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3552	Q = 2.*math.pi/dsp
3553	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3554	if G2frame.MaskKey in ['p','f']:
3555	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3556	elif G2frame.StrainKey:
3557	fields[0] = 'd-zero pick active'
3558	G2frame.G2plotNB.status.SetFields(fields)
3559
3560	def OnImPlotKeyPress(event):
3561	try:
3562	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3563	except TypeError:
3564	return
3565	if PickName == 'Masks':
3566	if event.key in ['l','p','f','s','a','r']:
3567	G2frame.MaskKey = event.key
3568	OnStartMask(G2frame)
3569	PlotImage(G2frame,newPlot=False)
3570
3571	elif PickName == 'Stress/Strain':
3572	if event.key in ['a',]:
3573	G2frame.StrainKey = event.key
3574	StrSta = OnStartNewDzero(G2frame)
3575	PlotImage(G2frame,newPlot=False)
3576
3577	elif PickName == 'Image Controls':
3578	if event.key in ['c',]:
3579	Xpos = event.xdata
3580	if not Xpos: #got point out of frame
3581	return
3582	Ypos = event.ydata
3583	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3584	'Center change',style=wx.OK\|wx.CANCEL)
3585	try:
3586	if dlg.ShowModal() == wx.ID_OK:
3587	print 'move center to: ',Xpos,Ypos
3588	Data['center'] = [Xpos,Ypos]
3589	G2imG.UpdateImageControls(G2frame,Data,Masks)
3590	PlotImage(G2frame,newPlot=False)
3591	finally:
3592	dlg.Destroy()
3593	return
3594	elif event.key == 'l':
3595	G2frame.logPlot = not G2frame.logPlot
3596	elif event.key in ['x',]:
3597	Data['invert_x'] = not Data['invert_x']
3598	elif event.key in ['y',]:
3599	Data['invert_y'] = not Data['invert_y']
3600	PlotImage(G2frame,newPlot=True)
3601
3602	def OnKeyBox(event):
3603	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3604	event.key = cb.GetValue()[0]
3605	cb.SetValue(' key press')
3606	if event.key in ['l','s','a','r','p','x','y']:
3607	wx.CallAfter(OnImPlotKeyPress,event)
3608	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3609
3610	def OnImPick(event):
3611	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3612	return
3613	if G2frame.itemPicked is not None: return
3614	G2frame.itemPicked = event.artist
3615	G2frame.mousePicked = event.mouseevent
3616
3617	def OnImRelease(event):
3618	try:
3619	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3620	except TypeError:
3621	return
3622	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3623	return
3624	pixelSize = Data['pixelSize']
3625	FlatBkg = Data.get('Flat Bkg',0.)
3626	scalex = 1000./pixelSize[0]
3627	scaley = 1000./pixelSize[1]
3628	# pixLimit = Data['pixLimit'] #can be too tight
3629	pixLimit = 20 #this makes the search box 40x40 pixels
3630	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3631	Xpos = event.xdata
3632	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3633	return
3634	Ypos = event.ydata
3635	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3636	if event.button == 1:
3637	Xpix = Xpos*scalex
3638	Ypix = Ypos*scaley
3639	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3640	if I and J:
3641	xpos += .5 #shift to pixel center
3642	ypos += .5
3643	xpos /= scalex #convert to mm
3644	ypos /= scaley
3645	Data['ring'].append([xpos,ypos])
3646	elif event.button == 3:
3647	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3648	if G2img.ImageCalibrate(G2frame,Data):
3649	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3650	print 'Calibration successful'
3651	else:
3652	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3653	print 'Calibration failed'
3654	G2frame.ifGetRing = False
3655	G2imG.UpdateImageControls(G2frame,Data,Masks)
3656	return
3657	PlotImage(G2frame,newImage=False)
3658	return
3659	elif G2frame.MaskKey and PickName == 'Masks':
3660	Xpos,Ypos = [event.xdata,event.ydata]
3661	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3662	return
3663	if G2frame.MaskKey == 's' and event.button == 1:
3664	Masks['Points'][-1] = [Xpos,Ypos,1.]
3665	G2frame.MaskKey = ''
3666	elif G2frame.MaskKey == 'r' and event.button == 1:
3667	tth = G2img.GetTth(Xpos,Ypos,Data)
3668	Masks['Rings'][-1] = [tth,0.1]
3669	G2frame.MaskKey = ''
3670	elif G2frame.MaskKey == 'a' and event.button == 1:
3671	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3672	azm = int(azm)
3673	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3674	G2frame.MaskKey = ''
3675	elif G2frame.MaskKey =='p':
3676	polygon = Masks['Polygons'][-1]
3677	if len(polygon) > 2 and event.button == 3:
3678	x0,y0 = polygon[0]
3679	polygon.append([x0,y0])
3680	G2frame.MaskKey = ''
3681	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3682	else:
3683	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3684	polygon.append([Xpos,Ypos])
3685	elif G2frame.MaskKey =='f':
3686	frame = Masks['Frames']
3687	if len(frame) > 2 and event.button == 3:
3688	x0,y0 = frame[0]
3689	frame.append([x0,y0])
3690	G2frame.MaskKey = ''
3691	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3692	else:
3693	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3694	frame.append([Xpos,Ypos])
3695	G2imG.UpdateMasks(G2frame,Masks)
3696	PlotImage(G2frame,newImage=False)
3697	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3698	Xpos,Ypos = [event.xdata,event.ydata]
3699	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3700	return
3701	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3702	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3703	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3704	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3705	if not len(R):
3706	del StrSta['d-zero'][-1]
3707	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3708	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3709	G2frame.StrainKey = ''
3710	G2imG.UpdateStressStrain(G2frame,StrSta)
3711	PlotStrain(G2frame,StrSta)
3712	PlotImage(G2frame,newPlot=False)
3713	else:
3714	Xpos,Ypos = [event.xdata,event.ydata]
3715	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3716	return
3717	if G2frame.ifGetRing: #delete a calibration ring pick
3718	xypos = [Xpos,Ypos]
3719	rings = Data['ring']
3720	for ring in rings:
3721	if np.allclose(ring,xypos,.01,0):
3722	rings.remove(ring)
3723	else:
3724	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3725	itemPicked = str(G2frame.itemPicked)
3726	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3727	if 'line1' in itemPicked:
3728	Data['IOtth'][0] = max(tth,0.001)
3729	elif 'line2' in itemPicked:
3730	Data['IOtth'][1] = tth
3731	elif 'line3' in itemPicked:
3732	Data['LRazimuth'][0] = int(azm)
3733	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3734	Data['LRazimuth'][1] = int(azm)
3735
3736	Data['LRazimuth'][0] %= 360
3737	Data['LRazimuth'][1] %= 360
3738	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3739	Data['LRazimuth'][1] += 360
3740	if Data['fullIntegrate']:
3741	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3742
3743	if Data['IOtth'][0] > Data['IOtth'][1]:
3744	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3745
3746	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3747	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3748	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3749	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3750	elif 'Circle' in itemPicked and PickName == 'Masks':
3751	spots = Masks['Points']
3752	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3753	newPos = np.array([float(newPos[0]),float(newPos[1])])
3754	for spot in spots:
3755	if spot and np.allclose(np.array([spot[:2]]),newPos):
3756	spot[:2] = Xpos,Ypos
3757	G2imG.UpdateMasks(G2frame,Masks)
3758	elif 'Line2D' in itemPicked and PickName == 'Masks':
3759	Obj = G2frame.itemPicked.findobj()
3760	rings = Masks['Rings']
3761	arcs = Masks['Arcs']
3762	polygons = Masks['Polygons']
3763	frame = Masks['Frames']
3764	for ring in G2frame.ringList:
3765	if Obj == ring[0]:
3766	rN = ring[1]
3767	if ring[2] == 'o':
3768	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3769	else:
3770	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3771	for arc in G2frame.arcList:
3772	if Obj == arc[0]:
3773	aN = arc[1]
3774	if arc[2] == 'o':
3775	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3776	elif arc[2] == 'i':
3777	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3778	elif arc[2] == 'l':
3779	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3780	else:
3781	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3782	for poly in G2frame.polyList: #merging points problem here?
3783	if Obj == poly[0]:
3784	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3785	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3786	pN = poly[1]
3787	for i,xy in enumerate(polygons[pN]):
3788	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3789	if event.button == 1:
3790	polygons[pN][i] = Xpos,Ypos
3791	elif event.button == 3:
3792	polygons[pN].insert(i,[Xpos,Ypos])
3793	break
3794	if frame:
3795	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3796	for i,xy in enumerate(frame):
3797	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3798	if event.button == 1:
3799	frame[i] = Xpos,Ypos
3800	elif event.button == 3:
3801	frame.insert(i,[Xpos,Ypos])
3802	break
3803	G2imG.UpdateMasks(G2frame,Masks)
3804	# else: #keep for future debugging
3805	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3806	PlotImage(G2frame,newImage=True)
3807	G2frame.itemPicked = None
3808
3809	try:
3810	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3811	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3812	if not newPlot:
3813	Plot = Page.figure.gca() #get previous powder plot & get limits
3814	xylim = Plot.get_xlim(),Plot.get_ylim()
3815	if newImage:
3816	Page.figure.clf()
3817	Plot = Page.figure.gca() #get a fresh plot after clf()
3818	except ValueError:
3819	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3820	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3821	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3822	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3823	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3824	Page.canvas.mpl_connect('pick_event', OnImPick)
3825	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3826	xylim = []
3827	Page.Choice = None
3828	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3829	Page.SetFocus()
3830	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3831	G2frame.G2plotNB.status.DestroyChildren()
3832	if G2frame.logPlot:
3833	Title = 'log('+Title+')'
3834	Plot.set_title(Title)
3835	try:
3836	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3837	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3838	if G2frame.logPlot:
3839	Page.Choice[1] = 'l: log(I) off'
3840	Page.keyPress = OnImPlotKeyPress
3841	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3842	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3843	'p: polygon mask','f: frame mask',)
3844	if G2frame.logPlot:
3845	Page.Choice[1] = 'l: log(I) off'
3846	Page.keyPress = OnImPlotKeyPress
3847	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3848	Page.Choice = (' key press','a: add new ring',)
3849	Page.keyPress = OnImPlotKeyPress
3850	except TypeError:
3851	pass
3852	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3853	dark = Data.get('dark image',[0,''])
3854	if dark[0]:
3855	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3856	G2frame.root,dark[0]))[1]
3857	if imagefile != G2frame.oldImagefile:
3858	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3859	if not imagefile:
3860	G2frame.G2plotNB.Delete('2D Powder Image')
3861	return
3862	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3863	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3864	if dark[0]:
3865	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3866	G2frame.ImageZ += dark[1]*darkImg
3867	G2frame.oldImagefile = imagefile
3868
3869	imScale = 1
3870	if len(G2frame.ImageZ) > 1024:
3871	imScale = len(G2frame.ImageZ)/1024
3872	sizexy = Data['size']
3873	pixelSize = Data['pixelSize']
3874	scalex = 1000./pixelSize[0]
3875	scaley = 1000./pixelSize[1]
3876	Xmax = sizexy[0]*pixelSize[0]/1000.
3877	Ymax = sizexy[1]*pixelSize[1]/1000.
3878	xlim = (0,Xmax)
3879	ylim = (Ymax,0)
3880	Imin,Imax = Data['range'][1]
3881	acolor = mpl.cm.get_cmap(Data['color'])
3882	xcent,ycent = Data['center']
3883	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3884	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3885	#do threshold mask - "real" mask - others are just bondaries
3886	Zlim = Masks['Thresholds'][1]
3887	FlatBkg = Data.get('Flat Bkg',0.0)
3888	wx.BeginBusyCursor()
3889	try:
3890
3891	if newImage:
3892	Imin,Imax = Data['range'][1]
3893	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3894	MaskA = ma.getmaskarray(MA)
3895	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3896	AM = G2img.ImageCompress(MaskA,imScale)
3897	if G2frame.logPlot:
3898	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3899	A = np.where(A>0,np.log(A),0)
3900	AM = np.where(AM>0,np.log(AM),0)
3901	Imin,Imax = [np.amin(A),np.amax(A)]
3902	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3903	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3904	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3905	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3906
3907	Plot.plot(xcent,ycent,'x')
3908	#G2frame.PatternTree.GetItemText(item)
3909	if Data['showLines']:
3910	LRAzim = Data['LRazimuth'] #NB: integers
3911	Nazm = Data['outAzimuths']
3912	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3913	AzmthOff = Data['azmthOff']
3914	IOtth = Data['IOtth']
3915	wave = Data['wavelength']
3916	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3917	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3918	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3919	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3920	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3921	if ellI:
3922	xyI = []
3923	for azm in Azm:
3924	xy = G2img.GetDetectorXY(dspI,azm,Data)
3925	if np.any(xy):
3926	xyI.append(xy)
3927	if len(xyI):
3928	xyI = np.array(xyI)
3929	arcxI,arcyI = xyI.T
3930	Plot.plot(arcxI,arcyI,picker=3)
3931	if ellO:
3932	xyO = []
3933	for azm in Azm:
3934	xy = G2img.GetDetectorXY(dspO,azm,Data)
3935	if np.any(xy):
3936	xyO.append(xy)
3937	if len(xyO):
3938	xyO = np.array(xyO)
3939	arcxO,arcyO = xyO.T
3940	Plot.plot(arcxO,arcyO,picker=3)
3941	if ellO and ellI:
3942	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3943	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3944	for i in range(Nazm):
3945	cake = LRAzim[0]+i*delAzm-AzmthOff
3946	if Data['centerAzm']:
3947	cake += delAzm/2.
3948	ind = np.searchsorted(Azm,cake)
3949	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3950
3951	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3952	for xring,yring in Data['ring']:
3953	Plot.plot(xring,yring,'r+',picker=3)
3954	if Data['setRings']:
3955	N = 0
3956	for ring in Data['rings']:
3957	xring,yring = np.array(ring).T[:2]
3958	Plot.plot(xring,yring,'.',color=colors[N%6])
3959	N += 1
3960	for ellipse in Data['ellipses']: #what about hyperbola?
3961	cent,phi,[width,height],col = ellipse
3962	if width > 0: #ellipses
3963	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3964	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3965	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3966	for N,ring in enumerate(StrSta['d-zero']):
3967	xring,yring = ring['ImxyObs']
3968	Plot.plot(xring,yring,colors[N%6]+'.')
3969	#masks - mask lines numbered after integration limit lines
3970	spots = Masks['Points']
3971	rings = Masks['Rings']
3972	arcs = Masks['Arcs']
3973	polygons = Masks['Polygons']
3974	if 'Frames' not in Masks:
3975	Masks['Frames'] = []
3976	frame = Masks['Frames']
3977	for spot in spots:
3978	if spot:
3979	x,y,d = spot
3980	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
3981	G2frame.ringList = []
3982	for iring,ring in enumerate(rings):
3983	if ring:
3984	tth,thick = ring
3985	wave = Data['wavelength']
3986	xy1 = []
3987	xy2 = []
3988	Azm = np.linspace(0,362,181)
3989	for azm in Azm:
3990	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3991	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3992	x1,y1 = np.array(xy1).T
3993	x2,y2 = np.array(xy2).T
3994	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
3995	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
3996	G2frame.arcList = []
3997	for iarc,arc in enumerate(arcs):
3998	if arc:
3999	tth,azm,thick = arc
4000	wave = Data['wavelength']
4001	xy1 = []
4002	xy2 = []
4003	aR = azm[0],azm[1],azm[1]-azm[0]
4004	if azm[1]-azm[0] > 180:
4005	aR[2] /= 2
4006	Azm = np.linspace(aR[0],aR[1],aR[2])
4007	for azm in Azm:
4008	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4009	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4010	x1,y1 = np.array(xy1).T
4011	x2,y2 = np.array(xy2).T
4012	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4013	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4014	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4015	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4016	G2frame.polyList = []
4017	for ipoly,polygon in enumerate(polygons):
4018	if polygon:
4019	x,y = np.hsplit(np.array(polygon),2)
4020	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4021	Plot.plot(x,y,'r')
4022	G2frame.frameList = []
4023	if frame:
4024	x,y = np.hsplit(np.array(frame),2)
4025	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4026	Plot.plot(x,y,'g')
4027	if newImage:
4028	colorBar = Page.figure.colorbar(Img)
4029	Plot.set_xlim(xlim)
4030	Plot.set_ylim(ylim)
4031	if Data['invert_x']:
4032	Plot.invert_xaxis()
4033	if Data['invert_y']:
4034	Plot.invert_yaxis()
4035	if not newPlot and xylim:
4036	Page.toolbar.push_current()
4037	Plot.set_xlim(xylim[0])
4038	Plot.set_ylim(xylim[1])
4039	xylim = []
4040	Page.toolbar.push_current()
4041	Page.toolbar.draw()
4042	# patch for wx 2.9 on Mac, to force a redraw
4043	i,j= wx.__version__.split('.')[0:2]
4044	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4045	Page.canvas.draw()
4046	else:
4047	Page.canvas.draw()
4048	finally:
4049	wx.EndBusyCursor()
4050
4051	################################################################################
4052	##### PlotIntegration
4053	################################################################################
4054
4055	def PlotIntegration(G2frame,newPlot=False,event=None):
4056	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4057	'''
4058
4059	def OnMotion(event):
4060	Page.canvas.SetToolTipString('')
4061	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4062	azm = event.ydata
4063	tth = event.xdata
4064	if azm and tth:
4065	G2frame.G2plotNB.status.SetFields(\
4066	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4067
4068	try:
4069	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4070	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4071	if not newPlot:
4072	Plot = Page.figure.gca() #get previous plot & get limits
4073	xylim = Plot.get_xlim(),Plot.get_ylim()
4074	Page.figure.clf()
4075	Plot = Page.figure.gca() #get a fresh plot after clf()
4076
4077	except ValueError:
4078	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4079	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4080	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4081	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4082	Page.views = False
4083	view = False
4084	Page.Choice = None
4085	if not event:
4086	Page.SetFocus()
4087
4088	Data = G2frame.PatternTree.GetItemPyData(
4089	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4090	image = G2frame.Integrate[0]
4091	xsc = G2frame.Integrate[1]
4092	ysc = G2frame.Integrate[2]
4093	Imin,Imax = Data['range'][1]
4094	acolor = mpl.cm.get_cmap(Data['color'])
4095	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4096	Plot.set_ylabel('azimuth',fontsize=12)
4097	Plot.set_xlabel('2-theta',fontsize=12)
4098	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4099	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4100	colorBar = Page.figure.colorbar(Img)
4101	# if Data['ellipses']:
4102	# for ellipse in Data['ellipses']:
4103	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4104	# tth,azm = G2img.GetTthAzm(x,y,Data)
4105	## azm = np.where(azm < 0.,azm+360,azm)
4106	# Plot.plot(tth,azm,'b,')
4107	if not newPlot:
4108	Page.toolbar.push_current()
4109	Plot.set_xlim(xylim[0])
4110	Plot.set_ylim(xylim[1])
4111	xylim = []
4112	Page.toolbar.push_current()
4113	Page.toolbar.draw()
4114	else:
4115	Page.canvas.draw()
4116
4117	################################################################################
4118	##### PlotTRImage
4119	################################################################################
4120
4121	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4122	'''a test plot routine - not normally used
4123	'''
4124
4125	def OnMotion(event):
4126	Page.canvas.SetToolTipString('')
4127	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4128	azm = event.xdata
4129	tth = event.ydata
4130	if azm and tth:
4131	G2frame.G2plotNB.status.SetFields(\
4132	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4133
4134	try:
4135	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4136	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4137	if not newPlot:
4138	Plot = Page.figure.gca() #get previous plot & get limits
4139	xylim = Plot.get_xlim(),Plot.get_ylim()
4140	Page.figure.clf()
4141	Plot = Page.figure.gca() #get a fresh plot after clf()
4142
4143	except ValueError:
4144	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4145	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4146	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4147	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4148	Page.views = False
4149	view = False
4150	Page.Choice = None
4151	Page.SetFocus()
4152
4153	Data = G2frame.PatternTree.GetItemPyData(
4154	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4155	Imin,Imax = Data['range'][1]
4156	step = (Imax-Imin)/5.
4157	V = np.arange(Imin,Imax,step)
4158	acolor = mpl.cm.get_cmap(Data['color'])
4159	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4160	Plot.set_xlabel('azimuth',fontsize=12)
4161	Plot.set_ylabel('2-theta',fontsize=12)
4162	Plot.contour(tax,tay,taz,V,cmap=acolor)
4163	if Data['showLines']:
4164	IOtth = Data['IOtth']
4165	if Data['fullIntegrate']:
4166	LRAzim = [-180,180]
4167	else:
4168	LRAzim = Data['LRazimuth'] #NB: integers
4169	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4170	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4171	if not Data['fullIntegrate']:
4172	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4173	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4174	if Data['setRings']:
4175	rings = np.concatenate((Data['rings']),axis=0)
4176	for xring,yring,dsp in rings:
4177	x,y = G2img.GetTthAzm(xring,yring,Data)
4178	Plot.plot(y,x,'r+')
4179	if Data['ellipses']:
4180	for ellipse in Data['ellipses']:
4181	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4182	x,y = np.hsplit(ring,2)
4183	tth,azm = G2img.GetTthAzm(x,y,Data)
4184	Plot.plot(azm,tth,'b,')
4185	if not newPlot:
4186	Page.toolbar.push_current()
4187	Plot.set_xlim(xylim[0])
4188	Plot.set_ylim(xylim[1])
4189	xylim = []
4190	Page.toolbar.push_current()
4191	Page.toolbar.draw()
4192	else:
4193	Page.canvas.draw()
4194
4195	################################################################################
4196	##### PlotStructure
4197	################################################################################
4198
4199	def PlotStructure(G2frame,data,firstCall=False):
4200	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4201	thermal motion ellipsoids and polyhedra
4202	'''
4203
4204	def FindPeaksBonds(XYZ):
4205	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4206	Bonds = [[] for x in XYZ]
4207	for i,xyz in enumerate(XYZ):
4208	Dx = XYZ-xyz
4209	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4210	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4211	for j in IndB[0]:
4212	Bonds[i].append(Dx[j]/2.)
4213	Bonds[j].append(-Dx[j]/2.)
4214	return Bonds
4215
4216	# PlotStructure initialization here
4217	ForthirdPI = 4.0*math.pi/3.0
4218	generalData = data['General']
4219	cell = generalData['Cell'][1:7]
4220	Vol = generalData['Cell'][7:8][0]
4221	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4222	Gmat,gmat = G2lat.cell2Gmat(cell)
4223	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4224	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4225	SGData = generalData['SGData']
4226	if generalData['Type'] in ['modulated','magnetic']:
4227	SSGData = generalData['SSGData']
4228	Mydir = generalData['Mydir']
4229	Super = generalData.get('Super',0)
4230	atomData = data['Atoms']
4231	mapPeaks = []
4232	drawingData = data['Drawing']
4233	if not drawingData:
4234	return #nothing setup, nothing to draw
4235	if 'Map Peaks' in data:
4236	mapPeaks = np.array(data['Map Peaks'])
4237	peakMax = 100.
4238	if len(mapPeaks):
4239	peakMax = np.max(mapPeaks.T[0])
4240	resRBData = data['RBModels'].get('Residue',[])
4241	vecRBData = data['RBModels'].get('Vector',[])
4242	rbAtmDict = {}
4243	for rbObj in resRBData+vecRBData:
4244	exclList = ['X' for i in range(len(rbObj['Ids']))]
4245	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4246	testRBObj = data.get('testRBObj',{})
4247	rbObj = testRBObj.get('rbObj',{})
4248	MCSA = data.get('MCSA',{})
4249	mcsaModels = MCSA.get('Models',[])
4250	if len(mcsaModels) > 1:
4251	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
4252	mcsaXYZ = []
4253	mcsaTypes = []
4254	neqv = 0
4255	for xyz,atyp in zip(XYZs,Types):
4256	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
4257	neqv = max(neqv,len(equiv))
4258	for item in equiv:
4259	mcsaXYZ.append(item[0])
4260	mcsaTypes.append(atyp)
4261	mcsaXYZ = np.array(mcsaXYZ)
4262	mcsaTypes = np.array(mcsaTypes)
4263	nuniq = mcsaXYZ.shape[0]/neqv
4264	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
4265	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
4266	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
4267	cent[0] = [0,0,0] #make sure 1st one isn't moved
4268	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
4269	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
4270	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
4271	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
4272	mcsaBonds = FindPeaksBonds(mcsaXYZ)
4273	drawAtoms = drawingData.get('Atoms',[])
4274	mapData = {}
4275	flipData = {}
4276	rhoXYZ = []
4277	showBonds = False
4278	if 'Map' in generalData:
4279	mapData = generalData['Map']
4280	showBonds = mapData.get('Show bonds',False)
4281	if 'Flip' in generalData:
4282	flipData = generalData['Flip']
4283	Wt = np.array([255,255,255])
4284	Rd = np.array([255,0,0])
4285	Gr = np.array([0,255,0])
4286	wxGreen = wx.Colour(0,255,0)
4287	Bl = np.array([0,0,255])
4288	Or = np.array([255,128,0])
4289	wxOrange = wx.Colour(255,128,0)
4290	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]])
4291	uEdges = np.array([
4292	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
4293	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
4294	[uBox<