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source: trunk/GSASIIplot.py @ 1968

Last change on this file since 1968 was 1968, checked in by vondreele, 8 years ago
3D axes now right way around
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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-08-29 17:43:59 +0000 (Sat, 29 Aug 2015) $
9	# $Author: vondreele $
10	# $Revision: 1968 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1968 2015-08-29 17:43:59Z 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: 1968 $")
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	viewChoice = {'L':[[1,0,0],[0,0,1]],'K':[[0,1,0],[1,0,0]],'H':[[0,0,1],[0,1,0]]}
575	try:
576	keyCode = event.GetKeyCode()
577	if keyCode > 255:
578	keyCode = 0
579	key = chr(keyCode)
580	except AttributeError: #if from OnKeyBox above
581	key = str(event.key).upper()
582	if key in ['C','H','K','L']:
583	if key == 'C':
584	Data['Zone'] = False
585	key = 'L'
586	drawingData['viewPoint'][0] = drawingData['default']
587	drawingData['viewDir'] = viewChoice[key][0]
588	drawingData['viewUp'] = viewChoice[key][1]
589	drawingData['oldxy'] = []
590	# V0 = np.array(viewChoice[key][0])
591	# V = np.inner(Amat,V0)
592	# V /= np.sqrt(np.sum(V**2))
593	# A = np.arccos(np.sum(V*V0))
594	Q = G2mth.AV2Q(np.pi/2.,viewChoice[key][1])
595	drawingData['Quaternion'] = Q
596	elif key in 'Z':
597	Data['Zone'] = not Data['Zone']
598	elif key in 'B':
599	ifBox = not ifBox
600	elif key in ['+','=']:
601	Data['Scale'] *= 1.25
602	elif key == '-':
603	Data['Scale'] /= 1.25
604	elif key == '0':
605	drawingData['viewPoint'][0] = [0,0,0]
606	Data['Scale'] = 1.0
607	elif key == 'I':
608	Data['Iscale'] = not Data['Iscale']
609	elif key in Choice:
610	Data['Type'] = Choice[key]
611	Draw('key')
612
613	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
614	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
615	generalData = G2frame.GetPhaseData()[Title]['General']
616	cell = generalData['Cell'][1:7]
617	Mydir = generalData['Mydir']
618	else:
619	Title = 'Unknown'
620	cell = [10,10,10,90,90,90]
621	Mydir = G2frame.dirname
622	drawingData = Data['Drawing']
623	Super = Data['Super']
624	SuperVec = []
625	if Super:
626	SuperVec = np.array(Data['SuperVec'][0])
627	defaultViewPt = copy.copy(drawingData['viewPoint'])
628	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
629	Gmat,gmat = G2lat.cell2Gmat(cell)
630	invcell = G2lat.Gmat2cell(Gmat)
631	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
632	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
633	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
634	Wt = np.array([255,255,255])
635	Rd = np.array([255,0,0])
636	Gr = np.array([0,255,0])
637	wxGreen = wx.Colour(0,255,0)
638	Bl = np.array([0,0,255])
639	Or = np.array([255,128,0])
640	wxOrange = wx.Colour(255,128,0)
641	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]])
642	uEdges = np.array([
643	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
644	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
645	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
646	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
647	def FillHKLRC():
648	R = np.zeros(len(hklRef))
649	C = []
650	HKL = []
651	RC = []
652	for i,refl in enumerate(hklRef):
653	H = refl[:3]
654	if 'HKLF' in Name:
655	Fosq,sig,Fcsq = refl[5+Super:8+Super]
656	if refl[3+Super] < 0:
657	Fosq,sig,Fcsq = [0,1,0]
658	else:
659	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
660	if Super:
661	HKL.append(H+SuperVec*refl[3])
662	else:
663	HKL.append(H)
664	if Data['Type'] == 'Unit':
665	R[i] = 0.1
666	C.append(Gr)
667	elif Data['Type'] == 'Fosq':
668	if Fosq > 0:
669	R[i] = Fosq
670	C.append(Gr)
671	else:
672	R[i] = -Fosq
673	C.append(Rd)
674	elif Data['Type'] == 'Fo':
675	if Fosq > 0:
676	R[i] = np.sqrt(Fosq)
677	C.append(Gr)
678	else:
679	R[i] = np.sqrt(-Fosq)
680	C.append(Rd)
681	elif Data['Type'] == 'dFsq/sig':
682	dFsig = (Fosq-Fcsq)/sig
683	if dFsig > 0:
684	R[i] = dFsig
685	C.append(Gr)
686	else:
687	R[i] = -dFsig
688	C.append(Rd)
689	elif Data['Type'] == 'dFsq':
690	dF = Fosq-Fcsq
691	if dF > 0:
692	R[i] = dF
693	C.append(Gr)
694	else:
695	R[i] = -dF
696	C.append(Rd)
697	R /= np.max(R)
698	R *= Data['Scale']
699	R = np.where(R<1.e-5,1.e-5,R)
700	if Data['Iscale']:
701	R = np.where(R<=1.,R,1.)
702	C = np.array(C)
703	C = (C.T*R).T
704	R = np.ones_like(R)*0.05
705	return HKL,zip(list(R),C)
706
707	def GetTruePosition(xy):
708	View = glGetIntegerv(GL_VIEWPORT)
709	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
710	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
711	Zmax = 1.
712	xy = [int(xy[0]),int(View[3]-xy[1])]
713	for i,ref in enumerate(hklRef):
714	h,k,l = ref[:3]
715	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
716	XY = [int(X),int(Y)]
717	if np.allclose(xy,XY,atol=10) and Z < Zmax:
718	Zmax = Z
719	return [int(h),int(k),int(l)]
720
721	def SetTranslation(newxy):
722	#first get translation vector in screen coords.
723	oldxy = drawingData['oldxy']
724	if not len(oldxy): oldxy = list(newxy)
725	dxy = newxy-oldxy
726	drawingData['oldxy'] = list(newxy)
727	V = np.array([-dxy[0],dxy[1],0.])
728	#then transform to rotated crystal coordinates & apply to view point
729	Q = drawingData['Quaternion']
730	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
731	Tx,Ty,Tz = drawingData['viewPoint'][0]
732	Tx += V[0]*0.1
733	Ty += V[1]*0.1
734	Tz += V[2]*0.1
735	drawingData['viewPoint'][0] = Tx,Ty,Tz
736
737	def SetRotation(newxy):
738	'Perform a rotation in x-y space due to a left-mouse drag'
739	#first get rotation vector in screen coords. & angle increment
740	oldxy = drawingData['oldxy']
741	if not len(oldxy): oldxy = list(newxy)
742	dxy = newxy-oldxy
743	drawingData['oldxy'] = list(newxy)
744	V = np.array([dxy[1],dxy[0],0.])
745	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
746	if not A: return # nothing changed, nothing to do
747	# next transform vector back to xtal coordinates via inverse quaternion
748	# & make new quaternion
749	Q = drawingData['Quaternion']
750	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
751	DQ = G2mth.AVdeg2Q(A,V)
752	Q = G2mth.prodQQ(Q,DQ)
753	drawingData['Quaternion'] = Q
754	# finally get new view vector - last row of rotation matrix
755	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
756	VD /= np.sqrt(np.sum(VD**2))
757	drawingData['viewDir'] = VD
758
759	def SetRotationZ(newxy):
760	#first get rotation vector (= view vector) in screen coords. & angle increment
761	View = glGetIntegerv(GL_VIEWPORT)
762	cent = [View[2]/2,View[3]/2]
763	oldxy = drawingData['oldxy']
764	if not len(oldxy): oldxy = list(newxy)
765	dxy = newxy-oldxy
766	drawingData['oldxy'] = list(newxy)
767	V = drawingData['viewDir']
768	A = [0,0]
769	A[0] = dxy[1]*.25
770	A[1] = dxy[0]*.25
771	if newxy[0] > cent[0]:
772	A[0] *= -1
773	if newxy[1] < cent[1]:
774	A[1] *= -1
775	# next transform vector back to xtal coordinates & make new quaternion
776	Q = drawingData['Quaternion']
777	V = np.inner(Amat,V)
778	Qx = G2mth.AVdeg2Q(A[0],V)
779	Qy = G2mth.AVdeg2Q(A[1],V)
780	Q = G2mth.prodQQ(Q,Qx)
781	Q = G2mth.prodQQ(Q,Qy)
782	drawingData['Quaternion'] = Q
783
784	def OnMouseDown(event):
785	xy = event.GetPosition()
786	drawingData['oldxy'] = list(xy)
787
788	def OnMouseMove(event):
789	if event.ShiftDown(): #don't want any inadvertant moves when picking
790	return
791	newxy = event.GetPosition()
792
793	if event.Dragging():
794	if event.LeftIsDown():
795	SetRotation(newxy)
796	Q = drawingData['Quaternion']
797	elif event.RightIsDown():
798	SetTranslation(newxy)
799	Tx,Ty,Tz = drawingData['viewPoint'][0]
800	elif event.MiddleIsDown():
801	SetRotationZ(newxy)
802	Q = drawingData['Quaternion']
803	Draw('move')
804	else:
805	hkl = GetTruePosition(newxy)
806	if hkl:
807	h,k,l = hkl
808	Page.canvas.SetToolTipString('%d %d %d'%(h,k,l))
809	G2frame.G2plotNB.status.SetStatusText('hkl = %d %d %d'%(h,k,l),1)
810
811	def OnMouseWheel(event):
812	if event.ShiftDown():
813	return
814	drawingData['cameraPos'] += event.GetWheelRotation()/120.
815	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
816	Draw('wheel')
817
818	def SetBackground():
819	R,G,B,A = Page.camera['backColor']
820	glClearColor(R,G,B,A)
821	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
822
823	def SetLights():
824	glEnable(GL_DEPTH_TEST)
825	glShadeModel(GL_SMOOTH)
826	glEnable(GL_LIGHTING)
827	glEnable(GL_LIGHT0)
828	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
829	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
830	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
831
832	def RenderBox(x,y,z):
833	xyz = np.array([x,y,z])
834	glEnable(GL_COLOR_MATERIAL)
835	glLineWidth(1)
836	glPushMatrix()
837	glTranslate(x,y,z)
838	glColor4ubv([0,0,0,0])
839	glBegin(GL_LINES)
840	for line,color in zip(uEdges,uColors):
841	glColor3ubv(color)
842	glVertex3fv(line[0])
843	glVertex3fv(line[1])
844	glEnd()
845	glPopMatrix()
846	glColor4ubv([0,0,0,0])
847	glDisable(GL_COLOR_MATERIAL)
848
849	def RenderUnitVectors(x,y,z):
850	xyz = np.array([x,y,z])
851	glEnable(GL_COLOR_MATERIAL)
852	glLineWidth(1)
853	glPushMatrix()
854	glTranslate(x,y,z)
855	glBegin(GL_LINES)
856	for line,color in zip(uEdges,uColors)[:3]:
857	glColor3ubv(color)
858	glVertex3fv(-line[1])
859	glVertex3fv(line[1])
860	glEnd()
861	glPopMatrix()
862	glColor4ubv([0,0,0,0])
863	glDisable(GL_COLOR_MATERIAL)
864
865	def RenderDots(XYZ,RC):
866	glEnable(GL_COLOR_MATERIAL)
867	XYZ = np.array(XYZ)
868	glPushMatrix()
869	for xyz,rc in zip(XYZ,RC):
870	x,y,z = xyz
871	r,c = rc
872	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
873	glPointSize(r*50)
874	glBegin(GL_POINTS)
875	glVertex3fv(xyz)
876	glEnd()
877	glPopMatrix()
878	glColor4ubv([0,0,0,0])
879	glDisable(GL_COLOR_MATERIAL)
880
881	def Draw(caller=''):
882	#useful debug?
883	# if caller:
884	# print caller
885	# end of useful debug
886	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
887	VS = np.array(Page.canvas.GetSize())
888	aspect = float(VS[0])/float(VS[1])
889	cPos = drawingData['cameraPos']
890	Zclip = drawingData['Zclip']*cPos/20.
891	if Data['Zone']:
892	Zclip = 0.1
893	Q = drawingData['Quaternion']
894	Tx,Ty,Tz = drawingData['viewPoint'][0]
895	G,g = G2lat.cell2Gmat(cell)
896	GS = G
897	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
898	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
899	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
900
901	HKL,RC = FillHKLRC()
902
903	SetBackground()
904	glInitNames()
905	glPushName(0)
906
907	glMatrixMode(GL_PROJECTION)
908	glLoadIdentity()
909	glViewport(0,0,VS[0],VS[1])
910	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
911	gluLookAt(0,0,cPos,0,0,0,0,1,0)
912	SetLights()
913
914	glMatrixMode(GL_MODELVIEW)
915	glLoadIdentity()
916	matRot = G2mth.Q2Mat(Q)
917	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
918	glMultMatrixf(matRot.T)
919	glMultMatrixf(B4mat.T)
920	glTranslate(-Tx,-Ty,-Tz)
921	x,y,z = drawingData['viewPoint'][0]
922	if ifBox:
923	RenderBox(x,y,z)
924	else:
925	RenderUnitVectors(x,y,z)
926	RenderUnitVectors(0,0,0)
927	RenderDots(HKL,RC)
928	time0 = time.time()
929	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
930	Page.canvas.SwapBuffers()
931
932	# PlotStructure execution starts here (N.B. initialization above)
933	try:
934	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
935	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
936	except ValueError:
937	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
938	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
939	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
940	Page.views = False
941	view = False
942	altDown = False
943	Font = Page.GetFont()
944	Page.SetFocus()
945	Page.Choice = None
946	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
947	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
948	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
949	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
950	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
951	cb.SetValue(' save as/key:')
952	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
953	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
954	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
955	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
956	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
957	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
958	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
959	Page.camera['position'] = drawingData['cameraPos']
960	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
961	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
962	Page.controls = Data
963	try:
964	Page.canvas.SetCurrent()
965	except:
966	pass
967	Draw('main')
968	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
969
970
971	################################################################################
972	##### PlotPatterns
973	################################################################################
974
975	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
976	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
977	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
978	plotting available.
979	'''
980	global exclLines
981	global DifLine
982	global Ymax
983	plottype = plotType
984	#patch
985	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
986	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
987	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
988	'refDelt':0.01,})
989	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
990	#end patch
991	def OnPlotKeyPress(event):
992	try: #one way to check if key stroke will work on plot
993	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
994	except TypeError:
995	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
996	return
997	newPlot = False
998	if event.key == 'w':
999	G2frame.Weight = not G2frame.Weight
1000	if not G2frame.Weight and 'PWDR' in plottype:
1001	G2frame.SinglePlot = True
1002	newPlot = True
1003	elif event.key == 'e' and 'SASD' in plottype:
1004	G2frame.ErrorBars = not G2frame.ErrorBars
1005	elif event.key == 'b':
1006	G2frame.SubBack = not G2frame.SubBack
1007	if not G2frame.SubBack:
1008	G2frame.SinglePlot = True
1009	elif event.key == 'n':
1010	if G2frame.Contour:
1011	pass
1012	else:
1013	G2frame.logPlot = not G2frame.logPlot
1014	if not G2frame.logPlot:
1015	Pattern[0]['Offset'][0] = 0
1016	newPlot = True
1017	elif event.key == 's' and 'PWDR' in plottype:
1018	if G2frame.Contour:
1019	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1020	choice.sort()
1021	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1022	if dlg.ShowModal() == wx.ID_OK:
1023	sel = dlg.GetSelection()
1024	G2frame.ContourColor = choice[sel]
1025	else:
1026	G2frame.ContourColor = 'Paired'
1027	dlg.Destroy()
1028	elif G2frame.SinglePlot:
1029	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1030	if G2frame.plotStyle['sqrtPlot']:
1031	Pattern[0]['delOffset'] = .002
1032	Pattern[0]['refOffset'] = -1.0
1033	Pattern[0]['refDelt'] = .001
1034	else:
1035	Pattern[0]['delOffset'] = .02
1036	Pattern[0]['refOffset'] = -1.0
1037	Pattern[0]['refDelt'] = .01
1038	newPlot = True
1039	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1040	if G2frame.Contour:
1041	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1042	elif Pattern[0]['Offset'][0] < 100.:
1043	Pattern[0]['Offset'][0] += 1.
1044	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1045	if G2frame.Contour:
1046	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1047	elif Pattern[0]['Offset'][0] > 0.:
1048	Pattern[0]['Offset'][0] -= 1.
1049	elif event.key == 'l' and not G2frame.SinglePlot:
1050	Pattern[0]['Offset'][1] -= 1.
1051	elif event.key == 'r' and not G2frame.SinglePlot:
1052	Pattern[0]['Offset'][1] += 1.
1053	elif event.key == 'o' and not G2frame.SinglePlot:
1054	G2frame.Cmax = 1.0
1055	Pattern[0]['Offset'] = [0,0]
1056	elif event.key == 'c' and 'PWDR' in plottype:
1057	newPlot = True
1058	if not G2frame.Contour:
1059	G2frame.SinglePlot = False
1060	Pattern[0]['Offset'] = [0.,0.]
1061	else:
1062	G2frame.SinglePlot = True
1063	G2frame.Contour = not G2frame.Contour
1064	elif event.key == 'q':
1065	if 'PWDR' in plottype:
1066	newPlot = True
1067	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1068	G2frame.plotStyle['dPlot'] = False
1069	elif 'SASD' in plottype:
1070	newPlot = True
1071	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1072	elif event.key == 't' and 'PWDR' in plottype:
1073	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1074	G2frame.plotStyle['qPlot'] = False
1075	newPlot = True
1076	elif event.key == 'm':
1077	G2frame.plotStyle['sqrtPlot'] = False
1078	G2frame.SinglePlot = not G2frame.SinglePlot
1079	newPlot = True
1080	elif event.key in ['+','=']:
1081	if G2frame.PickId:
1082	G2frame.PickId = False
1083	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1084	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1085	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1086	'mitchell','sinc','lanczos']
1087	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1088	if dlg.ShowModal() == wx.ID_OK:
1089	sel = dlg.GetSelection()
1090	G2frame.Interpolate = choice[sel]
1091	else:
1092	G2frame.Interpolate = 'nearest'
1093	dlg.Destroy()
1094	else:
1095	# print 'no binding for key',event.key
1096	#GSASIIpath.IPyBreak()
1097	return
1098	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1099
1100	def OnMotion(event):
1101	xpos = event.xdata
1102	if xpos: #avoid out of frame mouse position
1103	ypos = event.ydata
1104	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1105	try:
1106	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1107	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1108	q = xpos
1109	dsp = 2.*np.pi/q
1110	try:
1111	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1112	except ValueError: #avoid bad value in asin beyond upper limit
1113	pass
1114	elif 'SASD' in plottype:
1115	q = xpos
1116	dsp = 2.*np.pi/q
1117	elif G2frame.plotStyle['dPlot']:
1118	dsp = xpos
1119	q = 2.*np.pi/dsp
1120	xpos = G2lat.Dsp2pos(Parms,xpos)
1121	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1122	xpos = X[xpos]
1123	dsp = G2lat.Pos2dsp(Parms,xpos)
1124	q = 2.*np.pi/dsp
1125	else:
1126	dsp = G2lat.Pos2dsp(Parms,xpos)
1127	q = 2.*np.pi/dsp
1128	if G2frame.Contour: #PWDR only
1129	if 'C' in Parms['Type'][0]:
1130	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1131	else:
1132	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1133	else:
1134	if 'C' in Parms['Type'][0]:
1135	if 'PWDR' in plottype:
1136	if G2frame.plotStyle['sqrtPlot']:
1137	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1138	else:
1139	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1140	elif 'SASD' in plottype:
1141	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1142	else:
1143	if G2frame.plotStyle['sqrtPlot']:
1144	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1145	else:
1146	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1147	if G2frame.itemPicked:
1148	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1149	if G2frame.PickId:
1150	found = []
1151	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1152	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1153	'PWDR' in pickIdText:
1154	indx = -1
1155	if pickIdText in ['Index Peak List','Unit Cells List',]:
1156	indx = -2
1157	if len(G2frame.HKL):
1158	view = Page.toolbar._views.forward()[0][:2]
1159	wid = view[1]-view[0]
1160	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1161	if len(found):
1162	if len(found[0]) > 6: #SS reflections
1163	h,k,l,m = found[0][:4]
1164	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1165	else:
1166	h,k,l = found[0][:3]
1167	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1168	else:
1169	Page.canvas.SetToolTipString('')
1170
1171	except TypeError:
1172	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1173
1174	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1175	olderr = np.seterr(invalid='ignore')
1176
1177	def OnPick(event):
1178	'''Respond to an item being picked. This usually means that the item
1179	will be dragged with the mouse.
1180	'''
1181	def OnDragMarker(event):
1182	'''Respond to dragging of a plot Marker
1183	'''
1184	Page.canvas.restore_region(savedplot)
1185	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1186	Page.figure.gca().draw_artist(G2frame.itemPicked)
1187	Page.canvas.blit(Page.figure.gca().bbox)
1188	def OnDragLine(event):
1189	'''Respond to dragging of a plot line
1190	'''
1191	Page.canvas.restore_region(savedplot)
1192	coords = G2frame.itemPicked.get_data()
1193	coords[0][0] = coords[0][1] = event.xdata
1194	coords = G2frame.itemPicked.set_data(coords)
1195	Page.figure.gca().draw_artist(G2frame.itemPicked)
1196	Page.canvas.blit(Page.figure.gca().bbox)
1197
1198	if G2frame.itemPicked is not None: return
1199	PatternId = G2frame.PatternId
1200	try:
1201	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1202	except TypeError:
1203	return
1204	PickId = G2frame.PickId
1205	pick = event.artist
1206	mouse = event.mouseevent
1207	xpos = pick.get_xdata()
1208	ypos = pick.get_ydata()
1209	ind = event.ind
1210	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1211	# convert from plot units
1212	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1213	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1214	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1215	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1216	if G2frame.plotStyle['sqrtPlot']:
1217	xy[1] = xy[1]**2
1218	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1219	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1220	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1221	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1222	data['peaks'].append(XY)
1223	data['sigDict'] = {} #now invalid
1224	G2pdG.UpdatePeakGrid(G2frame,data)
1225	PlotPatterns(G2frame,plotType=plottype)
1226	else: #picked a peak list line
1227	G2frame.itemPicked = pick
1228	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1229	if ind.all() != [0]: #picked a data point
1230	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1231	data = G2frame.PatternTree.GetItemPyData(LimitId)
1232	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1233	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1234	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1235	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1236	if G2frame.ifGetExclude:
1237	excl = [0,0]
1238	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1239	excl[1] = excl[0]+0.1
1240	data.append(excl)
1241	G2frame.ifGetExclude = False
1242	else:
1243	if mouse.button==1:
1244	data[1][0] = min(xy[0],data[1][1])
1245	if mouse.button==3:
1246	data[1][1] = max(xy[0],data[1][0])
1247	G2frame.PatternTree.SetItemPyData(LimitId,data)
1248	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1249	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1250	else: #picked a limit line
1251	# prepare to animate move of line
1252	G2frame.itemPicked = pick
1253	pick.set_linestyle(':') # set line as dotted
1254	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1255	Plot = Page.figure.gca()
1256	Page.canvas.draw() # refresh without dotted line & save bitmap
1257	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1258	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1259	pick.set_linestyle('--') # back to dashed
1260
1261	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1262	if ind.all() != [0]: #picked a data point
1263	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1264	data = G2frame.PatternTree.GetItemPyData(LimitId)
1265	if mouse.button==1:
1266	data[1][0] = min(xy[0],data[1][1])
1267	if mouse.button==3:
1268	data[1][1] = max(xy[0],data[1][0])
1269	G2frame.PatternTree.SetItemPyData(LimitId,data)
1270	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1271	else: #picked a limit line
1272	G2frame.itemPicked = pick
1273	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1274	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1275	):
1276	G2frame.itemPicked = pick
1277	pick = str(pick)
1278	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1279	# selected a fixed background point. Can move it or delete it.
1280	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1281	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1282	break
1283	# mode will be 'Add' or 'Move' or 'Del'
1284	if pick.get_marker() == 'D':
1285	# find the closest point
1286	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1287	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1288	G2frame.fixPtMarker = d2.index(min(d2))
1289	if mode == 'Move':
1290	# animate move of FixedBkg marker
1291	G2frame.itemPicked = pick
1292	pick.set_marker('\|') # change the point appearance
1293	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1294	Plot = Page.figure.gca()
1295	Page.canvas.draw() # refresh with changed point & save bitmap
1296	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1297	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1298	pick.set_marker('D') # put it back
1299	elif mode == 'Del':
1300	del backDict['FixedPoints'][G2frame.fixPtMarker]
1301	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1302	return
1303	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1304	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1305	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1306	if G2frame.cid is not None: # if there is a drag connection, delete it
1307	Page.canvas.mpl_disconnect(G2frame.cid)
1308	G2frame.cid = None
1309	PickId = G2frame.PickId # points to item in tree
1310	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1311	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1312	return
1313	# Background page, deal with fixed background points
1314	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1315	return
1316	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1317	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1318	try:
1319	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1320	except TypeError:
1321	return
1322	# unit conversions
1323	xy = [event.xdata,event.ydata]
1324	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1325	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1326	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1327	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1328	if G2frame.plotStyle['sqrtPlot']:
1329	xy[1] = xy[1]**2
1330	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1331	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1332	break
1333	if mode == 'Add':
1334	backDict['FixedPoints'].append(xy)
1335	Plot = Page.figure.gca()
1336	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1337	Page.canvas.draw()
1338	return
1339	elif G2frame.itemPicked is not None: # end of drag in move
1340	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1341	G2frame.itemPicked = None
1342	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1343	return
1344
1345	if G2frame.itemPicked is None: return
1346	if str(DifLine[0]) == str(G2frame.itemPicked):
1347	data = G2frame.PatternTree.GetItemPyData(PickId)
1348	ypos = event.ydata
1349	Pattern[0]['delOffset'] = -ypos/Ymax
1350	G2frame.itemPicked = None
1351	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1352	return
1353	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1354	xpos = event.xdata
1355	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1356	lines = []
1357	for line in G2frame.Lines:
1358	lines.append(line.get_xdata()[0])
1359	try:
1360	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1361	except ValueError:
1362	lineNo = -1
1363	if lineNo in [0,1] or lineNo in exclLines:
1364	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1365	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1366	id = lineNo/2+1
1367	id2 = lineNo%2
1368	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1369	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1370	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1371	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1372	else:
1373	limits[id][id2] = xpos
1374	if id > 1 and limits[id][0] > limits[id][1]:
1375	limits[id].reverse()
1376	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1377	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1378	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1379	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1380	elif lineNo > 1:
1381	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1382	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1383	if event.button == 3:
1384	del peaks['peaks'][lineNo-2]
1385	else:
1386	if G2frame.plotStyle['qPlot']:
1387	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1388	elif G2frame.plotStyle['dPlot']:
1389	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1390	else:
1391	peaks['peaks'][lineNo-2][0] = xpos
1392	peaks['sigDict'] = {} #no longer valid
1393	G2pdG.UpdatePeakGrid(G2frame,peaks)
1394	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1395	lines = []
1396	for line in G2frame.Lines:
1397	lines.append(line.get_xdata()[0])
1398	try:
1399	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1400	except ValueError:
1401	lineNo = -1
1402	if lineNo in [0,1]:
1403	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1404	data = G2frame.PatternTree.GetItemPyData(LimitId)
1405	data[1][lineNo] = xpos
1406	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1407	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1408	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1409	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1410	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1411	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1412	if 'line' not in pick: #avoid data points, etc.
1413	data = G2frame.PatternTree.GetItemPyData(PatternId)
1414	num = Phases.keys().index(pick)
1415	if num:
1416	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1417	else: #1st row of refl ticks
1418	data[0]['refOffset'] = event.ydata
1419	PlotPatterns(G2frame,plotType=plottype)
1420	G2frame.itemPicked = None
1421
1422	# beginning PlotPatterns execution
1423	try:
1424	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1425	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1426	Plot = Page.figure.gca() #get previous powder plot & get limits
1427	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1428	Page.figure.clf()
1429	Plot = Page.figure.gca() #get a fresh plot after clf()
1430	except ValueError:
1431	if plottype == 'SASD':
1432	G2frame.logPlot = True
1433	G2frame.ErrorBars = True
1434	newPlot = True
1435	G2frame.Cmax = 1.0
1436	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1437	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1438	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1439	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1440	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1441	Page.canvas.mpl_connect('pick_event', OnPick)
1442	Page.canvas.mpl_connect('button_release_event', OnRelease)
1443	Page.canvas.mpl_connect('button_press_event',OnPress)
1444	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1445	Page.SetFocus()
1446	G2frame.G2plotNB.status.DestroyChildren()
1447	if G2frame.Contour:
1448	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1449	'i: interpolation method','s: color scheme','c: contour off')
1450	else:
1451	if G2frame.logPlot:
1452	if 'PWDR' in plottype:
1453	if G2frame.SinglePlot:
1454	Page.Choice = (' key press','n: log(I) off',
1455	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1456	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1457	else:
1458	Page.Choice = (' key press','n: log(I) off',
1459	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1460	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1461	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1462	elif 'SASD' in plottype:
1463	if G2frame.SinglePlot:
1464	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1465	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1466	else:
1467	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1468	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1469	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1470	else:
1471	if 'PWDR' in plottype:
1472	if G2frame.SinglePlot:
1473	Page.Choice = (' key press',
1474	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1475	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1476	'w: toggle divide by sig','+: no selection')
1477	else:
1478	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1479	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1480	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1481	'w: toggle divide by sig','+: no selection')
1482	elif 'SASD' in plottype:
1483	if G2frame.SinglePlot:
1484	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1485	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1486	else:
1487	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1488	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1489	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1490	G2frame.cid = None
1491	Page.keyPress = OnPlotKeyPress
1492	PickId = G2frame.PickId
1493	PatternId = G2frame.PatternId
1494	colors=['b','g','r','c','m','k']
1495	Lines = []
1496	exclLines = []
1497	if G2frame.SinglePlot and PatternId:
1498	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1499	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1500	PlotList = [Pattern,]
1501	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1502	G2frame.PatternId, 'Instrument Parameters'))
1503	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1504	ParmList = [Parms,]
1505	SampleList = [Sample,]
1506	Title = Pattern[-1]
1507	else:
1508	Title = os.path.split(G2frame.GSASprojectfile)[1]
1509	PlotList = []
1510	ParmList = []
1511	SampleList = []
1512	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1513	while item:
1514	if plottype in G2frame.PatternTree.GetItemText(item):
1515	Pattern = G2frame.PatternTree.GetItemPyData(item)
1516	if len(Pattern) < 3: # put name on end if needed
1517	Pattern.append(G2frame.PatternTree.GetItemText(item))
1518	if 'Offset' not in Pattern[0]: #plot offset data
1519	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1520	PlotList.append(Pattern)
1521	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1522	item,'Instrument Parameters'))[0])
1523	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1524	item, 'Sample Parameters')))
1525	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1526	lenX = 0
1527	Ymax = None
1528	for Pattern in PlotList:
1529	xye = Pattern[1]
1530	if xye[1] is None: continue
1531	if Ymax is None: Ymax = max(xye[1])
1532	Ymax = max(Ymax,max(xye[1]))
1533	if Ymax is None: return # nothing to plot
1534	offsetX = Pattern[0]['Offset'][1]
1535	offsetY = Pattern[0]['Offset'][0]
1536	if G2frame.logPlot:
1537	Title = 'log('+Title+')'
1538	Plot.set_title(Title)
1539	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1540	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1541	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1542	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1543	else:
1544	if 'C' in ParmList[0]['Type'][0]:
1545	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1546	else:
1547	if G2frame.Contour:
1548	Plot.set_xlabel(r'Channel no.',fontsize=16)
1549	else:
1550	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1551	if G2frame.Weight:
1552	if 'PWDR' in plottype:
1553	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1554	elif 'SASD' in plottype:
1555	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1556	else:
1557	if 'C' in ParmList[0]['Type'][0]:
1558	if 'PWDR' in plottype:
1559	if G2frame.plotStyle['sqrtPlot']:
1560	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1561	else:
1562	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1563	elif 'SASD' in plottype:
1564	if G2frame.sqPlot:
1565	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1566	else:
1567	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1568	else:
1569	if G2frame.plotStyle['sqrtPlot']:
1570	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1571	else:
1572	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1573	if G2frame.Contour:
1574	ContourZ = []
1575	ContourY = []
1576	Nseq = 0
1577	for N,Pattern in enumerate(PlotList):
1578	Parms = ParmList[N]
1579	Sample = SampleList[N]
1580	if 'C' in Parms['Type'][0]:
1581	wave = G2mth.getWave(Parms)
1582	else:
1583	difC = Parms['difC'][1]
1584	ifpicked = False
1585	LimitId = 0
1586	if Pattern[1] is None: continue # skip over uncomputed simulations
1587	xye = ma.array(ma.getdata(Pattern[1]))
1588	Zero = Parms.get('Zero',[0.,0.])[1]
1589	if PickId:
1590	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1591	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1592	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1593	excls = limits[2:]
1594	for excl in excls:
1595	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1596	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1597	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1598	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1599	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1600	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1601	X = G2lat.Pos2dsp(Parms,xye[0])
1602	else:
1603	X = xye[0]
1604	if not lenX:
1605	lenX = len(X)
1606	if 'PWDR' in plottype:
1607	if G2frame.plotStyle['sqrtPlot']:
1608	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1609	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1610	np.seterr(invalid=olderr['invalid'])
1611	else:
1612	Y = xye[1]+offsetYNYmax/100.0
1613	elif 'SASD' in plottype:
1614	B = xye[5]
1615	if G2frame.sqPlot:
1616	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1617	else:
1618	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1619	if LimitId and ifpicked:
1620	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1621	lims = limits[1]
1622	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1623	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1624	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1625	lims = G2lat.Pos2dsp(Parms,lims)
1626	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1627	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1628	for i,item in enumerate(limits[2:]):
1629	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1630	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1631	exclLines += [2i+2,2i+3]
1632	if G2frame.Contour:
1633	if lenX == len(X):
1634	ContourY.append(N)
1635	ContourZ.append(Y)
1636	if 'C' in ParmList[0]['Type'][0]:
1637	ContourX = X
1638	else: #'T'OF
1639	ContourX = range(lenX)
1640	Nseq += 1
1641	Plot.set_ylabel('Data sequence',fontsize=12)
1642	else:
1643	if 'SASD' in plottype and G2frame.logPlot:
1644	X = (1.01)(offsetXN)
1645	else:
1646	X += offsetX.005N
1647	Xum = ma.getdata(X)
1648	DifLine = ['']
1649	if ifpicked:
1650	if G2frame.plotStyle['sqrtPlot']:
1651	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1652	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1653	np.seterr(invalid=olderr['invalid'])
1654	else:
1655	Z = xye[3]+offsetYNYmax/100.0
1656	if 'PWDR' in plottype:
1657	if G2frame.plotStyle['sqrtPlot']:
1658	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1659	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1660	np.seterr(invalid=olderr['invalid'])
1661	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1662	else:
1663	W = xye[4]+offsetYNYmax/100.0
1664	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1665	elif 'SASD' in plottype:
1666	if G2frame.sqPlot:
1667	W = xye[4]X*4
1668	Z = xye[3]X*4
1669	B = BX*4
1670	else:
1671	W = xye[4]
1672	if G2frame.SubBack:
1673	YB = Y-B
1674	ZB = Z
1675	else:
1676	YB = Y
1677	ZB = Z+B
1678	Plot.set_yscale("log",nonposy='mask')
1679	if np.any(W>0.):
1680	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1681	else:
1682	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1683	if G2frame.logPlot:
1684	if 'PWDR' in plottype:
1685	Plot.set_yscale("log",nonposy='mask')
1686	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1687	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1688	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1689	elif 'SASD' in plottype:
1690	Plot.set_xscale("log",nonposx='mask')
1691	Ibeg = np.searchsorted(X,limits[1][0])
1692	Ifin = np.searchsorted(X,limits[1][1])
1693	if G2frame.Weight:
1694	Plot.set_yscale("linear")
1695	DS = (YB-ZB)*np.sqrt(xye[2])
1696	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1697	Plot.axhline(0.,color=wx.BLACK)
1698	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1699	else:
1700	Plot.set_yscale("log",nonposy='mask')
1701	if G2frame.ErrorBars:
1702	if G2frame.sqPlot:
1703	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1704	ecolor=colors[N%6],picker=3.,clip_on=False)
1705	else:
1706	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1707	ecolor=colors[N%6],picker=3.,clip_on=False)
1708	else:
1709	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1710	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1711	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1712	elif G2frame.Weight and 'PWDR' in plottype:
1713	DY = xye[1]*np.sqrt(xye[2])
1714	Ymax = max(DY)
1715	DZ = xye[3]*np.sqrt(xye[2])
1716	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1717	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1718	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1719	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1720	Plot.axhline(0.,color=wx.BLACK)
1721	else:
1722	if G2frame.SubBack:
1723	if 'PWDR' in plottype:
1724	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1725	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1726	else:
1727	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1728	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1729	else:
1730	if 'PWDR' in plottype:
1731	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1732	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1733	else:
1734	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1735	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1736	if 'PWDR' in plottype:
1737	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1738	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1739	Plot.axhline(0.,color=wx.BLACK)
1740	Page.canvas.SetToolTipString('')
1741	if PickId:
1742	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1743	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1744	Page.canvas.SetToolTipString(tip)
1745	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1746	for item in data['peaks']:
1747	if G2frame.plotStyle['qPlot']:
1748	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1749	elif G2frame.plotStyle['dPlot']:
1750	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1751	else:
1752	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1753	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1754	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1755	Page.canvas.SetToolTipString(tip)
1756	data = G2frame.LimitsTable.GetData()
1757
1758	else: #not picked
1759	if G2frame.logPlot:
1760	if 'PWDR' in plottype:
1761	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1762	elif 'SASD' in plottype:
1763	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1764	else:
1765	if 'PWDR' in plottype:
1766	Plot.plot(X,Y,colors[N%6],picker=False)
1767	elif 'SASD' in plottype:
1768	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1769	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1770
1771	if G2frame.logPlot and 'PWDR' in plottype:
1772	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1773	if PickId and not G2frame.Contour:
1774	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1775	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1776	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1777	if not len(peaks): return # are there any peaks?
1778	for peak in peaks[0]:
1779	if peak[2]:
1780	if G2frame.plotStyle['qPlot']:
1781	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1782	if G2frame.plotStyle['dPlot']:
1783	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1784	else:
1785	Plot.axvline(peak[0],color='b')
1786	for hkl in G2frame.HKL:
1787	clr = 'r'
1788	if len(hkl) > 6 and hkl[3]:
1789	clr = 'g'
1790	if G2frame.plotStyle['qPlot']:
1791	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1792	if G2frame.plotStyle['dPlot']:
1793	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1794	else:
1795	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1796	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1797	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1798	refColors=['b','r','c','g','m','k']
1799	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1800	for pId,phase in enumerate(Phases):
1801	peaks = Phases[phase].get('RefList',[])
1802	if not len(peaks):
1803	continue
1804	if Phases[phase].get('Super',False):
1805	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1806	else:
1807	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1808	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1809	if G2frame.plotStyle['qPlot']:
1810	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1811	elif G2frame.plotStyle['dPlot']:
1812	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1813	else:
1814	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1815	if len(Phases):
1816	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1817	if handles:
1818	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1819
1820	if G2frame.Contour:
1821	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1822	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1823	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1824	Page.figure.colorbar(Img)
1825	else:
1826	G2frame.Lines = Lines
1827	if G2frame.PatternTree.GetItemText(PickId) == 'Background':
1828	# plot fixed background points
1829	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1830	try:
1831	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1832	except TypeError:
1833	Parms = None
1834	for x,y in backDict.get('FixedPoints',[]):
1835	# "normal" intensity modes only!
1836	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1837	break
1838	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1839	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1840	elif G2frame.plotStyle['sqrtPlot']:
1841	y = math.sqrt(y)
1842	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1843	if Parms:
1844	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1845	else:
1846	break
1847	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1848	if Parms:
1849	x = G2lat.Dsp2pos(Parms,x)
1850	else:
1851	break
1852	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1853	if not newPlot:
1854	Page.toolbar.push_current()
1855	Plot.set_xlim(G2frame.xylim[0])
1856	Plot.set_ylim(G2frame.xylim[1])
1857	# xylim = []
1858	Page.toolbar.push_current()
1859	Page.toolbar.draw()
1860	else:
1861	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1862	Page.canvas.draw()
1863	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1864	# and sqrt(-ve) in np.where usage
1865	# G2frame.Pwdr = True
1866
1867	################################################################################
1868	##### PlotDeltSig
1869	################################################################################
1870
1871	def PlotDeltSig(G2frame,kind):
1872	'needs a doc string'
1873	try:
1874	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1875	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1876	Page.figure.clf()
1877	Plot = Page.figure.gca() #get a fresh plot after clf()
1878	except ValueError:
1879	newPlot = True
1880	G2frame.Cmax = 1.0
1881	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1882	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1883	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1884	Page.Choice = None
1885	PatternId = G2frame.PatternId
1886	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1887	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1888	wtFactor = Pattern[0]['wtFactor']
1889	if kind == 'PWDR':
1890	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1891	xye = np.array(Pattern[1])
1892	xmin = np.searchsorted(xye[0],limits[0])
1893	xmax = np.searchsorted(xye[0],limits[1])
1894	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1895	elif kind == 'HKLF':
1896	refl = Pattern[1]['RefList']
1897	im = 0
1898	if Pattern[1]['Super']:
1899	im = 1
1900	DS = []
1901	for ref in refl:
1902	if ref[6+im] > 0.:
1903	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1904	Page.SetFocus()
1905	G2frame.G2plotNB.status.DestroyChildren()
1906	DS.sort()
1907	EDS = np.zeros_like(DS)
1908	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1909	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1910	T = np.sqrt(np.log(1.0/DX**2))
1911	top = 2.515517+0.802853T+0.010328T**2
1912	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1913	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1914	low1 = np.searchsorted(EDS,-1.)
1915	hi1 = np.searchsorted(EDS,1.)
1916	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1917	frac = 100.*(hi1-low1)/len(DS)
1918	G2frame.G2plotNB.status.SetStatusText( \
1919	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1920	Plot.set_title('Normal probability for '+Pattern[-1])
1921	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1922	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1923	Plot.plot(EDS,DS,'r+',label='result')
1924	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1925	Plot.legend(loc='upper left')
1926	np.seterr(invalid='warn')
1927	Page.canvas.draw()
1928
1929	################################################################################
1930	##### PlotISFG
1931	################################################################################
1932
1933	def PlotISFG(G2frame,newPlot=False,type=''):
1934	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1935	or multiple plots with waterfall and contour plots as options
1936	'''
1937	if not type:
1938	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1939	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1940	return
1941	superMinusOne = unichr(0xaf)+unichr(0xb9)
1942
1943	def OnPlotKeyPress(event):
1944	newPlot = False
1945	if event.key == 'u':
1946	if G2frame.Contour:
1947	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1948	elif Pattern[0]['Offset'][0] < 100.:
1949	Pattern[0]['Offset'][0] += 1.
1950	elif event.key == 'd':
1951	if G2frame.Contour:
1952	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1953	elif Pattern[0]['Offset'][0] > 0.:
1954	Pattern[0]['Offset'][0] -= 1.
1955	elif event.key == 'l':
1956	Pattern[0]['Offset'][1] -= 1.
1957	elif event.key == 'r':
1958	Pattern[0]['Offset'][1] += 1.
1959	elif event.key == 'o':
1960	Pattern[0]['Offset'] = [0,0]
1961	elif event.key == 'c':
1962	newPlot = True
1963	G2frame.Contour = not G2frame.Contour
1964	if not G2frame.Contour:
1965	G2frame.SinglePlot = False
1966	Pattern[0]['Offset'] = [0.,0.]
1967	elif event.key == 's':
1968	if G2frame.Contour:
1969	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1970	choice.sort()
1971	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1972	if dlg.ShowModal() == wx.ID_OK:
1973	sel = dlg.GetSelection()
1974	G2frame.ContourColor = choice[sel]
1975	else:
1976	G2frame.ContourColor = 'Paired'
1977	dlg.Destroy()
1978	else:
1979	G2frame.SinglePlot = not G2frame.SinglePlot
1980	elif event.key == 'i': #for smoothing contour plot
1981	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1982	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1983	'mitchell','sinc','lanczos']
1984	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1985	if dlg.ShowModal() == wx.ID_OK:
1986	sel = dlg.GetSelection()
1987	G2frame.Interpolate = choice[sel]
1988	else:
1989	G2frame.Interpolate = 'nearest'
1990	dlg.Destroy()
1991	elif event.key == 't' and not G2frame.Contour:
1992	G2frame.Legend = not G2frame.Legend
1993	PlotISFG(G2frame,newPlot=newPlot,type=type)
1994
1995	def OnKeyBox(event):
1996	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1997	event.key = cb.GetValue()[0]
1998	cb.SetValue(' key press')
1999	wx.CallAfter(OnPlotKeyPress,event)
2000	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2001
2002	def OnMotion(event):
2003	xpos = event.xdata
2004	if xpos: #avoid out of frame mouse position
2005	ypos = event.ydata
2006	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2007	try:
2008	if G2frame.Contour:
2009	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2010	else:
2011	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2012	except TypeError:
2013	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2014
2015	xylim = []
2016	try:
2017	plotNum = G2frame.G2plotNB.plotList.index(type)
2018	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2019	if not newPlot:
2020	Plot = Page.figure.gca() #get previous plot & get limits
2021	xylim = Plot.get_xlim(),Plot.get_ylim()
2022	Page.figure.clf()
2023	Plot = Page.figure.gca()
2024	except ValueError:
2025	newPlot = True
2026	G2frame.Cmax = 1.0
2027	Plot = G2frame.G2plotNB.addMpl(type).gca()
2028	plotNum = G2frame.G2plotNB.plotList.index(type)
2029	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2030	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2031	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2032
2033	Page.SetFocus()
2034	G2frame.G2plotNB.status.DestroyChildren()
2035	if G2frame.Contour:
2036	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2037	'i: interpolation method','s: color scheme','c: contour off')
2038	else:
2039	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2040	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2041	Page.keyPress = OnPlotKeyPress
2042	PatternId = G2frame.PatternId
2043	PickId = G2frame.PickId
2044	Plot.set_title(type)
2045	if type == 'G(R)':
2046	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2047	else:
2048	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2049	Plot.set_ylabel(r''+type,fontsize=14)
2050	colors=['b','g','r','c','m','k']
2051	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2052	Pattern = []
2053	if G2frame.SinglePlot:
2054	name = G2frame.PatternTree.GetItemText(PatternId)
2055	name = type+name[4:]
2056	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2057	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2058	if Pattern:
2059	Pattern.append(name)
2060	PlotList = [Pattern,]
2061	else:
2062	PlotList = []
2063	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2064	while item:
2065	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2066	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2067	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2068	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2069	if Pattern:
2070	Pattern.append(name)
2071	PlotList.append(Pattern)
2072	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2073	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2074	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2075	Xb = [0.,10.]
2076	Yb = [0.,-40.np.pinumbDen]
2077	Ymax = 0.01
2078	lenX = 0
2079	for Pattern in PlotList:
2080	try:
2081	xye = Pattern[1]
2082	except IndexError:
2083	return
2084	Ymax = max(Ymax,max(xye[1]))
2085	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2086	if G2frame.Contour:
2087	ContourZ = []
2088	ContourY = []
2089	Nseq = 0
2090	for N,Pattern in enumerate(PlotList):
2091	xye = Pattern[1]
2092	if PickId:
2093	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2094	X = xye[0]
2095	if not lenX:
2096	lenX = len(X)
2097	Y = xye[1]+offset*N
2098	if G2frame.Contour:
2099	if lenX == len(X):
2100	ContourY.append(N)
2101	ContourZ.append(Y)
2102	ContourX = X
2103	Nseq += 1
2104	Plot.set_ylabel('Data sequence',fontsize=12)
2105	else:
2106	X = xye[0]+Pattern[0]['Offset'][1].005N
2107	if ifpicked:
2108	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2109	Page.canvas.SetToolTipString('')
2110	else:
2111	if G2frame.Legend:
2112	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2113	else:
2114	Plot.plot(X,Y,colors[N%6],picker=False)
2115	if type == 'G(R)':
2116	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2117	elif type == 'F(Q)':
2118	Plot.axhline(0.,color=wx.BLACK)
2119	elif type == 'S(Q)':
2120	Plot.axhline(1.,color=wx.BLACK)
2121	if G2frame.Contour:
2122	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2123	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2124	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2125	Page.figure.colorbar(Img)
2126	elif G2frame.Legend:
2127	Plot.legend(loc='best')
2128	if not newPlot:
2129	Page.toolbar.push_current()
2130	Plot.set_xlim(xylim[0])
2131	Plot.set_ylim(xylim[1])
2132	xylim = []
2133	Page.toolbar.push_current()
2134	Page.toolbar.draw()
2135	else:
2136	Page.canvas.draw()
2137
2138	################################################################################
2139	##### PlotCalib
2140	################################################################################
2141
2142	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2143	'''plot of CW or TOF peak calibration
2144	'''
2145	def OnMotion(event):
2146	xpos = event.xdata
2147	if xpos: #avoid out of frame mouse position
2148	ypos = event.ydata
2149	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2150	try:
2151	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2152	except TypeError:
2153	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2154	found = []
2155	wid = 1
2156	view = Page.toolbar._views.forward()
2157	if view:
2158	view = view[0][:2]
2159	wid = view[1]-view[0]
2160	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2161	if len(found):
2162	pos = found[0][1]
2163	if 'C' in Inst['Type'][0]:
2164	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2165	else:
2166	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2167	else:
2168	Page.canvas.SetToolTipString('')
2169
2170	Title = 'Position calibration'
2171	try:
2172	plotNum = G2frame.G2plotNB.plotList.index(Title)
2173	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2174	if not newPlot:
2175	Plot = Page.figure.gca()
2176	xylim = Plot.get_xlim(),Plot.get_ylim()
2177	Page.figure.clf()
2178	Plot = Page.figure.gca()
2179	except ValueError:
2180	newPlot = True
2181	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2182	plotNum = G2frame.G2plotNB.plotList.index(Title)
2183	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2184	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2185
2186	Page.Choice = None
2187	Page.SetFocus()
2188	G2frame.G2plotNB.status.DestroyChildren()
2189	Plot.set_title(Title)
2190	Plot.set_xlabel(r'd-spacing',fontsize=14)
2191	if 'C' in Inst['Type'][0]:
2192	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2193	else:
2194	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2195	for ixy,xyw in enumerate(XY):
2196	if len(xyw) > 2:
2197	X,Y,W = xyw
2198	else:
2199	X,Y = xyw
2200	W = 0.
2201	Yc = G2lat.Dsp2pos(Inst,X)
2202	if 'C' in Inst['Type'][0]:
2203	Y = Y-Yc
2204	E = Sigs[ixy]
2205	bin = W/2.
2206	else:
2207	Y = (Y-Yc)/Yc
2208	E = Sigs[ixy]/Yc
2209	bin = W/(2.*Yc)
2210	if E:
2211	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2212	if ixy:
2213	Plot.plot(X,Y,'kx',picker=3)
2214	else:
2215	Plot.plot(X,Y,'kx',label='peak')
2216	if W:
2217	if ixy:
2218	Plot.plot(X,bin,'b+')
2219	else:
2220	Plot.plot(X,bin,'b+',label='bin width')
2221	Plot.plot(X,-bin,'b+')
2222	Plot.axhline(0.,color='r',linestyle='--')
2223	Plot.legend(loc='best')
2224	if not newPlot:
2225	Page.toolbar.push_current()
2226	Plot.set_xlim(xylim[0])
2227	Plot.set_ylim(xylim[1])
2228	# xylim = []
2229	Page.toolbar.push_current()
2230	Page.toolbar.draw()
2231	else:
2232	Page.canvas.draw()
2233
2234	################################################################################
2235	##### PlotXY
2236	################################################################################
2237
2238	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2239	'''simple plot of xy data, used for diagnostic purposes
2240	'''
2241	def OnMotion(event):
2242	xpos = event.xdata
2243	if xpos: #avoid out of frame mouse position
2244	ypos = event.ydata
2245	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2246	try:
2247	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2248	except TypeError:
2249	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2250
2251	try:
2252	plotNum = G2frame.G2plotNB.plotList.index(Title)
2253	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2254	if not newPlot:
2255	Plot = Page.figure.gca()
2256	xylim = Plot.get_xlim(),Plot.get_ylim()
2257	Page.figure.clf()
2258	Plot = Page.figure.gca()
2259	except ValueError:
2260	newPlot = True
2261	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2262	plotNum = G2frame.G2plotNB.plotList.index(Title)
2263	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2264	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2265
2266	Page.Choice = None
2267	Page.SetFocus()
2268	G2frame.G2plotNB.status.DestroyChildren()
2269	Plot.set_title(Title)
2270	if labelX:
2271	Plot.set_xlabel(r''+labelX,fontsize=14)
2272	else:
2273	Plot.set_xlabel(r'X',fontsize=14)
2274	if labelY:
2275	Plot.set_ylabel(r''+labelY,fontsize=14)
2276	else:
2277	Plot.set_ylabel(r'Y',fontsize=14)
2278	colors=['b','g','r','c','m','k']
2279	for ixy,xy in enumerate(XY):
2280	X,Y = xy
2281	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2282	if len(XY2):
2283	for ixy,xy in enumerate(XY2):
2284	X,Y = xy
2285	Plot.plot(X,Y,colors[ixy%6],picker=False)
2286	if not newPlot:
2287	Page.toolbar.push_current()
2288	Plot.set_xlim(xylim[0])
2289	Plot.set_ylim(xylim[1])
2290	xylim = []
2291	Page.toolbar.push_current()
2292	Page.toolbar.draw()
2293	else:
2294	Page.canvas.draw()
2295
2296	################################################################################
2297	##### PlotStrain
2298	################################################################################
2299
2300	def PlotStrain(G2frame,data,newPlot=False):
2301	'''plot of strain data, used for diagnostic purposes
2302	'''
2303	def OnMotion(event):
2304	xpos = event.xdata
2305	if xpos: #avoid out of frame mouse position
2306	ypos = event.ydata
2307	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2308	try:
2309	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2310	except TypeError:
2311	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2312
2313	try:
2314	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2315	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2316	if not newPlot:
2317	Plot = Page.figure.gca()
2318	xylim = Plot.get_xlim(),Plot.get_ylim()
2319	Page.figure.clf()
2320	Plot = Page.figure.gca()
2321	except ValueError:
2322	newPlot = True
2323	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2324	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2325	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2326	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2327
2328	Page.Choice = None
2329	Page.SetFocus()
2330	G2frame.G2plotNB.status.DestroyChildren()
2331	Plot.set_title('Strain')
2332	Plot.set_ylabel(r'd-spacing',fontsize=14)
2333	Plot.set_xlabel(r'Azimuth',fontsize=14)
2334	colors=['b','g','r','c','m','k']
2335	for N,item in enumerate(data['d-zero']):
2336	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2337	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2338	Y,X = np.array(item['ImtaCalc'])
2339	Plot.plot(X,Y,colors[N%6],picker=False)
2340	if not newPlot:
2341	Page.toolbar.push_current()
2342	Plot.set_xlim(xylim[0])
2343	Plot.set_ylim(xylim[1])
2344	xylim = []
2345	Page.toolbar.push_current()
2346	Page.toolbar.draw()
2347	else:
2348	Page.canvas.draw()
2349
2350	################################################################################
2351	##### PlotSASDSizeDist
2352	################################################################################
2353
2354	def PlotSASDSizeDist(G2frame):
2355
2356	def OnPageChanged(event):
2357	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2358	if 'Powder' in PlotText:
2359	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2360	elif 'Size' in PlotText:
2361	PlotSASDSizeDist(G2frame)
2362
2363	def OnMotion(event):
2364	xpos = event.xdata
2365	if xpos: #avoid out of frame mouse position
2366	ypos = event.ydata
2367	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2368	try:
2369	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2370	except TypeError:
2371	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2372
2373	try:
2374	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2375	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2376	Page.figure.clf()
2377	Plot = Page.figure.gca() #get a fresh plot after clf()
2378	except ValueError:
2379	newPlot = True
2380	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2381	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2382	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2383	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2384	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2385	Page.Choice = None
2386	Page.SetFocus()
2387	PatternId = G2frame.PatternId
2388	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2389	Bins,Dbins,BinMag = data['Size']['Distribution']
2390	Plot.set_title('Size Distribution')
2391	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2392	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2393	if data['Size']['logBins']:
2394	Plot.set_xscale("log",nonposy='mask')
2395	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2396	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2397	if 'Size Calc' in data:
2398	Rbins,Dist = data['Size Calc']
2399	for i in range(len(Rbins)):
2400	if len(Rbins[i]):
2401	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2402	Page.canvas.draw()
2403
2404	################################################################################
2405	##### PlotPowderLines
2406	################################################################################
2407
2408	def PlotPowderLines(G2frame):
2409	''' plotting of powder lines (i.e. no powder pattern) as sticks
2410	'''
2411
2412	def OnMotion(event):
2413	xpos = event.xdata
2414	if xpos: #avoid out of frame mouse position
2415	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2416	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2417	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2418	found = []
2419	if len(G2frame.HKL):
2420	view = Page.toolbar._views.forward()[0][:2]
2421	wid = view[1]-view[0]
2422	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2423	if len(found):
2424	h,k,l = found[0][:3]
2425	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2426	else:
2427	Page.canvas.SetToolTipString('')
2428
2429	try:
2430	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2431	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2432	Page.figure.clf()
2433	Plot = Page.figure.gca()
2434	except ValueError:
2435	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2436	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2437	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2438	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2439
2440	Page.Choice = None
2441	Page.SetFocus()
2442	Plot.set_title('Powder Pattern Lines')
2443	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2444	PickId = G2frame.PickId
2445	PatternId = G2frame.PatternId
2446	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2447	for peak in peaks:
2448	Plot.axvline(peak[0],color='b')
2449	for hkl in G2frame.HKL:
2450	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2451	xmin = peaks[0][0]
2452	xmax = peaks[-1][0]
2453	delt = xmax-xmin
2454	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2455	Plot.set_xlim(xlim)
2456	Page.canvas.draw()
2457	Page.toolbar.push_current()
2458
2459	################################################################################
2460	##### PlotPeakWidths
2461	################################################################################
2462
2463	def PlotPeakWidths(G2frame):
2464	''' Plotting of instrument broadening terms as function of 2-theta
2465	Seen when "Instrument Parameters" chosen from powder pattern data tree
2466	'''
2467	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2468	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2469	# 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.)
2470	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2471	PatternId = G2frame.PatternId
2472	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2473	if limitID:
2474	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2475	else:
2476	return
2477	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2478	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2479	if 'C' in Parms['Type'][0]:
2480	lam = G2mth.getWave(Parms)
2481	else:
2482	difC = Parms['difC'][0]
2483	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2484	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2485	except TypeError:
2486	print "Your peak list needs reformatting...",
2487	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2488	G2frame.PatternTree.SelectItem(item)
2489	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2490	G2frame.PatternTree.SelectItem(item)
2491	print "done"
2492	return
2493	try:
2494	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2495	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2496	Page.figure.clf()
2497	Plot = Page.figure.gca()
2498	except ValueError:
2499	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2500	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2501	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2502	Page.Choice = None
2503	Page.SetFocus()
2504
2505	Page.canvas.SetToolTipString('')
2506	colors=['b','g','r','c','m','k']
2507	X = []
2508	Y = []
2509	Z = []
2510	W = []
2511	if 'C' in Parms['Type'][0]:
2512	Plot.set_title('Instrument and sample peak widths')
2513	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2514	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2515	try:
2516	Xmin,Xmax = limits[1]
2517	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2518	Q = 4.np.pinpsind(X/2.)/lam
2519	Z = np.ones_like(X)
2520	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2521	s = 1.17741np.sqrt(data[4])np.pi/18000.
2522	g = data[6]*np.pi/18000.
2523	G = G2pwd.getgamFW(g,s)
2524	Y = s/nptand(X/2.)
2525	Z = g/nptand(X/2.)
2526	W = G/nptand(X/2.)
2527	Plot.plot(Q,Y,color='r',label='Gaussian')
2528	Plot.plot(Q,Z,color='g',label='Lorentzian')
2529	Plot.plot(Q,W,color='b',label='G+L')
2530
2531	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2532	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2533	gf = fit[6]*np.pi/18000.
2534	Gf = G2pwd.getgamFW(gf,sf)
2535	Yf = sf/nptand(X/2.)
2536	Zf = gf/nptand(X/2.)
2537	Wf = Gf/nptand(X/2.)
2538	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2539	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2540	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2541
2542	X = []
2543	Y = []
2544	Z = []
2545	W = []
2546	V = []
2547	for peak in peaks:
2548	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2549	try:
2550	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2551	except ValueError:
2552	s = 0.01
2553	g = peak[6]*math.pi/18000.
2554	G = G2pwd.getgamFW(g,s)
2555	Y.append(s/tand(peak[0]/2.))
2556	Z.append(g/tand(peak[0]/2.))
2557	W.append(G/tand(peak[0]/2.))
2558	if len(peaks):
2559	Plot.plot(X,Y,'+',color='r',label='G peak')
2560	Plot.plot(X,Z,'+',color='g',label='L peak')
2561	Plot.plot(X,W,'+',color='b',label='G+L peak')
2562	Plot.legend(loc='best')
2563	Page.canvas.draw()
2564	except ValueError:
2565	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2566	'%.3f'%(2*theta)
2567	G2frame.G2plotNB.Delete('Peak Widths')
2568	else: #'T'OF
2569	Plot.set_title('Instrument and sample peak coefficients')
2570	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2571	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2572	Xmin,Xmax = limits[1]
2573	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2574	Z = np.ones_like(T)
2575	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2576	ds = T/difC
2577	Q = 2.*np.pi/ds
2578	A = data[4]
2579	B = data[6]
2580	S = 1.17741*np.sqrt(data[8])/T
2581	G = data[10]/T
2582	Plot.plot(Q,A,color='r',label='Alpha')
2583	Plot.plot(Q,B,color='g',label='Beta')
2584	Plot.plot(Q,S,color='b',label='Gaussian')
2585	Plot.plot(Q,G,color='m',label='Lorentzian')
2586
2587	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2588	ds = T/difC
2589	Q = 2.*np.pi/ds
2590	Af = fit[4]
2591	Bf = fit[6]
2592	Sf = 1.17741*np.sqrt(fit[8])/T
2593	Gf = fit[10]/T
2594	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2595	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2596	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2597	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2598
2599	T = []
2600	A = []
2601	B = []
2602	S = []
2603	G = []
2604	W = []
2605	Q = []
2606	V = []
2607	for peak in peaks:
2608	T.append(peak[0])
2609	A.append(peak[4])
2610	B.append(peak[6])
2611	Q.append(2.np.pidifC/peak[0])
2612	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2613	G.append(peak[10]/peak[0])
2614
2615
2616	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2617	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2618	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2619	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2620	Plot.legend(loc='best')
2621	Page.canvas.draw()
2622
2623
2624	################################################################################
2625	##### PlotSizeStrainPO
2626	################################################################################
2627
2628	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2629	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2630	'''
2631
2632	PatternId = G2frame.PatternId
2633	generalData = data['General']
2634	SGData = generalData['SGData']
2635	SGLaue = SGData['SGLaue']
2636	if Start: #initialize the spherical harmonics qlmn arrays
2637	ptx.pyqlmninit()
2638	Start = False
2639	# MuStrKeys = G2spc.MustrainNames(SGData)
2640	cell = generalData['Cell'][1:]
2641	A,B = G2lat.cell2AB(cell[:6])
2642	Vol = cell[6]
2643	useList = data['Histograms']
2644	phase = generalData['Name']
2645	plotType = generalData['Data plot type']
2646	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2647	for ptype in plotDict:
2648	G2frame.G2plotNB.Delete(ptype)
2649	if plotType in ['None'] or not useList:
2650	return
2651	if hist == '':
2652	hist = useList.keys()[0]
2653	numPlots = len(useList)
2654
2655	try:
2656	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2657	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2658	Page.figure.clf()
2659	Plot = Page.figure.gca()
2660	if not Page.IsShown():
2661	Page.Show()
2662	except ValueError:
2663	if plotType in ['Mustrain','Size']:
2664	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2665	else:
2666	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2667	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2668	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2669	Page.Choice = None
2670	G2frame.G2plotNB.status.SetStatusText('',1)
2671
2672	PHI = np.linspace(0.,360.,30,True)
2673	PSI = np.linspace(0.,180.,30,True)
2674	X = np.outer(npsind(PHI),npsind(PSI))
2675	Y = np.outer(npcosd(PHI),npsind(PSI))
2676	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2677	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2678	coeff = useList[hist][plotDict[plotType]]
2679	except KeyError:
2680	return
2681	if plotType in ['Mustrain','Size']:
2682	if coeff[0] == 'isotropic':
2683	X *= coeff[1][0]
2684	Y *= coeff[1][0]
2685	Z *= coeff[1][0]
2686	elif coeff[0] == 'uniaxial':
2687
2688	def uniaxCalc(xyz,iso,aniso,axes):
2689	Z = np.array(axes)
2690	cp = abs(np.dot(xyz,Z))
2691	sp = np.sqrt(1.-cp**2)
2692	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2693	return R*xyz
2694
2695	iso,aniso = coeff[1][:2]
2696	axes = np.inner(A,np.array(coeff[3]))
2697	axes /= nl.norm(axes)
2698	Shkl = np.array(coeff[1])
2699	XYZ = np.dstack((X,Y,Z))
2700	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2701	X,Y,Z = np.dsplit(XYZ,3)
2702	X = X[:,:,0]
2703	Y = Y[:,:,0]
2704	Z = Z[:,:,0]
2705
2706	elif coeff[0] == 'ellipsoidal':
2707
2708	def ellipseCalc(xyz,E,R):
2709	XYZ = xyz*E.T
2710	return np.inner(XYZ.T,R)
2711
2712	S6 = coeff[4]
2713	Sij = G2lat.U6toUij(S6)
2714	E,R = nl.eigh(Sij)
2715	XYZ = np.dstack((X,Y,Z))
2716	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2717	X,Y,Z = np.dsplit(XYZ,3)
2718	X = X[:,:,0]
2719	Y = Y[:,:,0]
2720	Z = Z[:,:,0]
2721
2722	elif coeff[0] == 'generalized':
2723
2724	def genMustrain(xyz,SGData,A,Shkl):
2725	uvw = np.inner(A.T,xyz)
2726	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2727	Sum = np.sum(np.multiply(Shkl,Strm))
2728	Sum = np.where(Sum > 0.01,Sum,0.01)
2729	Sum = np.sqrt(Sum)
2730	return Sum*xyz
2731
2732	Shkl = np.array(coeff[4])
2733	if np.any(Shkl):
2734	XYZ = np.dstack((X,Y,Z))
2735	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2736	X,Y,Z = np.dsplit(XYZ,3)
2737	X = X[:,:,0]
2738	Y = Y[:,:,0]
2739	Z = Z[:,:,0]
2740
2741	if np.any(X) and np.any(Y) and np.any(Z):
2742	errFlags = np.seterr(all='ignore')
2743	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2744	np.seterr(all='ignore')
2745	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2746	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2747	Plot.set_xlim3d(XYZlim)
2748	Plot.set_ylim3d(XYZlim)
2749	Plot.set_zlim3d(XYZlim)
2750	Plot.set_aspect('equal')
2751	if plotType == 'Size':
2752	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2753	Plot.set_xlabel(r'X, $\mu$m')
2754	Plot.set_ylabel(r'Y, $\mu$m')
2755	Plot.set_zlabel(r'Z, $\mu$m')
2756	else:
2757	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2758	Plot.set_xlabel(r'X, $\mu$strain')
2759	Plot.set_ylabel(r'Y, $\mu$strain')
2760	Plot.set_zlabel(r'Z, $\mu$strain')
2761	else:
2762	h,k,l = generalData['POhkl']
2763	if coeff[0] == 'MD':
2764	print 'March-Dollase preferred orientation plot'
2765
2766	else:
2767	PH = np.array(generalData['POhkl'])
2768	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2769	SHCoef = {}
2770	for item in coeff[5]:
2771	L,N = eval(item.strip('C'))
2772	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2773	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2774	X = np.linspace(0,90.0,26)
2775	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2776	Plot.plot(X,Y,color='k',label=str(PH))
2777	Plot.legend(loc='best')
2778	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2779	Plot.set_xlabel(r'$\psi$',fontsize=16)
2780	Plot.set_ylabel('MRD',fontsize=14)
2781	Page.canvas.draw()
2782
2783	################################################################################
2784	##### PlotTexture
2785	################################################################################
2786
2787	def PlotTexture(G2frame,data,Start=False):
2788	'''Pole figure, inverse pole figure plotting.
2789	dict generalData contains all phase info needed which is in data
2790	'''
2791
2792	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2793	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2794	PatternId = G2frame.PatternId
2795	generalData = data['General']
2796	SGData = generalData['SGData']
2797	pName = generalData['Name']
2798	textureData = generalData['SH Texture']
2799	G2frame.G2plotNB.Delete('Texture')
2800	if not textureData['Order']:
2801	return #no plot!!
2802	SHData = generalData['SH Texture']
2803	SHCoef = SHData['SH Coeff'][1]
2804	cell = generalData['Cell'][1:7]
2805	Amat,Bmat = G2lat.cell2AB(cell)
2806	sq2 = 1.0/math.sqrt(2.0)
2807
2808	def rp2xyz(r,p):
2809	z = npcosd(r)
2810	xy = np.sqrt(1.-z**2)
2811	return xynpsind(p),xynpcosd(p),z
2812
2813	def OnMotion(event):
2814	SHData = data['General']['SH Texture']
2815	if event.xdata and event.ydata: #avoid out of frame errors
2816	xpos = event.xdata
2817	ypos = event.ydata
2818	if 'Inverse' in SHData['PlotType']:
2819	r = xpos2+ypos2
2820	if r <= 1.0:
2821	if 'equal' in G2frame.Projection:
2822	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2823	else:
2824	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2825	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2826	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2827	y,x,z = list(xyz/np.max(np.abs(xyz)))
2828
2829	G2frame.G2plotNB.status.SetFields(['',
2830	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2831
2832	elif 'Axial' in SHData['PlotType']:
2833	pass
2834
2835	else: #ordinary pole figure
2836	z = xpos2+ypos2
2837	if z <= 1.0:
2838	z = np.sqrt(z)
2839	if 'equal' in G2frame.Projection:
2840	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2841	else:
2842	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2843	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2844	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2845
2846	try:
2847	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2848	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2849	Page.figure.clf()
2850	Plot = Page.figure.gca()
2851	if not Page.IsShown():
2852	Page.Show()
2853	except ValueError:
2854	if '3D' in SHData['PlotType']:
2855	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2856	else:
2857	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2858	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2859	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2860	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2861
2862	Page.Choice = None
2863	Page.SetFocus()
2864	G2frame.G2plotNB.status.SetFields(['',''])
2865	PH = np.array(SHData['PFhkl'])
2866	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2867	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2868	if not np.any(ODFln):
2869	return
2870	PX = np.array(SHData['PFxyz'])
2871	gam = atan2d(PX[0],PX[1])
2872	xy = math.sqrt(PX[0]2+PX[1]2)
2873	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2874	psi = asind(xy/xyz)
2875	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2876	if 'Axial' in SHData['PlotType']:
2877	X = np.linspace(0,90.0,26)
2878	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2879	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2880	Plot.legend(loc='best')
2881	h,k,l = SHData['PFhkl']
2882	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2883	Plot.set_xlabel(r'$\psi$',fontsize=16)
2884	Plot.set_ylabel('MRD',fontsize=14)
2885
2886	else:
2887	npts = 201
2888	if 'Inverse' in SHData['PlotType']:
2889	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2890	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2891	if 'equal' in G2frame.Projection:
2892	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2893	else:
2894	R = np.where(R <= 1.,2.*npatand(R),0.0)
2895	Z = np.zeros_like(R)
2896	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2897	Z = np.reshape(Z,(npts,npts))
2898	try:
2899	CS = Plot.contour(Y,X,Z,aspect='equal')
2900	Plot.clabel(CS,fontsize=9,inline=1)
2901	except ValueError:
2902	pass
2903	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2904	Page.figure.colorbar(Img)
2905	x,y,z = SHData['PFxyz']
2906	Plot.axis('off')
2907	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2908	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2909
2910	elif '3D' in SHData['PlotType']:
2911	PSI,GAM = np.mgrid[0:31,0:31]
2912	PSI = PSI.flatten()*6.
2913	GAM = GAM.flatten()*12.
2914	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2915	GAM = np.linspace(0.,360.,31,True)
2916	PSI = np.linspace(0.,180.,31,True)
2917	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2918	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2919	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2920	h,k,l = SHData['PFhkl']
2921
2922	if np.any(X) and np.any(Y) and np.any(Z):
2923	errFlags = np.seterr(all='ignore')
2924	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2925	np.seterr(all='ignore')
2926	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2927	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2928	Plot.set_xlim3d(XYZlim)
2929	Plot.set_ylim3d(XYZlim)
2930	Plot.set_zlim3d(XYZlim)
2931	Plot.set_aspect('equal')
2932	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
2933	Plot.set_xlabel(r'X, MRD')
2934	Plot.set_ylabel(r'Y, MRD')
2935	Plot.set_zlabel(r'Z, MRD')
2936	else:
2937	PFproj = textureData.get('PFproj','XY')
2938	PRrev = textureData.get('PFrev',False)
2939	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2940	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2941	if 'equal' in G2frame.Projection:
2942	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2943	else:
2944	R = np.where(R <= 1.,2.*npatand(R),0.0)
2945	Z = np.zeros_like(R)
2946	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2947	Z = np.reshape(Z,(npts,npts))
2948	try:
2949	CS = Plot.contour(Y,X,Z,aspect='equal')
2950	Plot.clabel(CS,fontsize=9,inline=1)
2951	except ValueError:
2952	pass
2953	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2954	Page.figure.colorbar(Img)
2955	h,k,l = SHData['PFhkl']
2956	Plot.axis('off')
2957	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
2958	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2959	Page.canvas.draw()
2960
2961	################################################################################
2962	##### Plot Modulation
2963	################################################################################
2964
2965	def ModulationPlot(G2frame,data,atom,ax,off=0):
2966	global Off,Atom,Ax
2967	Off = off
2968	Atom = atom
2969	Ax = ax
2970	def OnMotion(event):
2971	xpos = event.xdata
2972	if xpos: #avoid out of frame mouse position
2973	ypos = event.ydata
2974	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2975	try:
2976	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f'%(xpos,GkDelta+Ax,ypos),1)
2977	except TypeError:
2978	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2979
2980	def OnPlotKeyPress(event):
2981	global Off,Atom,Ax
2982	newPlot = False
2983	if event.key == '0':
2984	Off = 0
2985	elif event.key in ['+','=']:
2986	Off += 1
2987	elif event.key == '-':
2988	Off -= 1
2989	elif event.key in ['l','r',] and mapData['Flip']:
2990	roll = 1
2991	if event.key == 'l':
2992	roll = -1
2993	rho = Map['rho']
2994	Map['rho'] = np.roll(rho,roll,axis=3)
2995	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
2996
2997	try:
2998	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
2999	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3000	Page.figure.clf()
3001	Plot = Page.figure.gca()
3002	if not Page.IsShown():
3003	Page.Show()
3004	except ValueError:
3005	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3006	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3007	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3008	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3009	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3010
3011	Page.SetFocus()
3012	General = data['General']
3013	cx,ct,cs,cia = General['AtomPtrs']
3014	mapData = General['Map']
3015	if mapData['Flip']:
3016	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3017	else:
3018	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3019	Page.keyPress = OnPlotKeyPress
3020	Map = General['4DmapData']
3021	MapType = Map['MapType']
3022	rhoSize = np.array(Map['rho'].shape)
3023	atxyz = np.array(atom[cx:cx+3])
3024	waveType = atom[-1]['SS1']['waveType']
3025	Spos = atom[-1]['SS1']['Spos']
3026	tau = np.linspace(0.,2.,101)
3027	wave = np.zeros((3,101))
3028	if len(Spos):
3029	scof = []
3030	ccof = []
3031	for i,spos in enumerate(Spos):
3032	if waveType in ['Sawtooth','ZigZag'] and not i:
3033	Toff = spos[0][0]
3034	slopes = np.array(spos[0][1:])
3035	if waveType == 'Sawtooth':
3036	wave = G2mth.posSawtooth(tau,Toff,slopes)
3037	elif waveType == 'ZigZag':
3038	wave = G2mth.posZigZag(tau,Toff,slopes)
3039	else:
3040	scof.append(spos[0][:3])
3041	ccof.append(spos[0][3:])
3042	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof),1) #hmm, why -1 work for Na2CO3?
3043	if mapData['Flip']:
3044	Title = 'Charge flip'
3045	else:
3046	Title = MapType
3047	Title += ' map for atom '+atom[0]+ \
3048	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3049	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
3050	ix += (rhoSize[:3]/2)
3051	ix = ix%rhoSize[:3]
3052	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3053	ix = rhoSize[:3]/2
3054	ib = 4
3055	if Ax == 'x':
3056	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3057	Plot.plot(tau,wave[0])
3058	elif Ax == 'y':
3059	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3060	Plot.plot(tau,wave[1])
3061	elif Ax == 'z':
3062	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3063	Plot.plot(tau,wave[2])
3064	Plot.set_title(Title)
3065	Plot.set_xlabel('t')
3066	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3067	Slab = np.hstack((slab,slab,slab))
3068	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
3069	Page.canvas.draw()
3070
3071	################################################################################
3072	##### PlotCovariance
3073	################################################################################
3074
3075	def PlotCovariance(G2frame,Data):
3076	'needs a doc string'
3077	if not Data:
3078	print 'No covariance matrix available'
3079	return
3080	varyList = Data['varyList']
3081	values = Data['variables']
3082	Xmax = len(varyList)
3083	covMatrix = Data['covMatrix']
3084	sig = np.sqrt(np.diag(covMatrix))
3085	xvar = np.outer(sig,np.ones_like(sig))
3086	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3087	title = ' for\n'+Data['title']
3088	newAtomDict = Data.get('newAtomDict',{})
3089	G2frame.G2plotNB.Delete('Covariance')
3090
3091
3092	def OnPlotKeyPress(event):
3093	newPlot = False
3094	if event.key == 's':
3095	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3096	choice.sort()
3097	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3098	if dlg.ShowModal() == wx.ID_OK:
3099	sel = dlg.GetSelection()
3100	G2frame.VcovColor = choice[sel]
3101	else:
3102	G2frame.VcovColor = 'RdYlGn'
3103	dlg.Destroy()
3104	PlotCovariance(G2frame,Data)
3105
3106	def OnMotion(event):
3107	if event.button:
3108	ytics = imgAx.get_yticks()
3109	ytics = np.where(ytics<len(varyList),ytics,-1)
3110	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3111	imgAx.set_yticklabels(ylabs)
3112	if event.xdata and event.ydata: #avoid out of frame errors
3113	xpos = int(event.xdata+.5)
3114	ypos = int(event.ydata+.5)
3115	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3116	if xpos == ypos:
3117	value = values[xpos]
3118	name = varyList[xpos]
3119	if varyList[xpos] in newAtomDict:
3120	name,value = newAtomDict[name]
3121	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3122	else:
3123	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3124	Page.canvas.SetToolTipString(msg)
3125	G2frame.G2plotNB.status.SetFields(['',msg])
3126
3127	try:
3128	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3129	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3130	Page.figure.clf()
3131	Plot = Page.figure.gca()
3132	if not Page.IsShown():
3133	Page.Show()
3134	except ValueError:
3135	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3136	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3137	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3138	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3139	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3140	Page.Choice = ['s: to change colors']
3141	Page.keyPress = OnPlotKeyPress
3142	Page.SetFocus()
3143	G2frame.G2plotNB.status.SetFields(['',''])
3144	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3145	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3146	vmin=-1.,vmax=1.)
3147	imgAx = Img.get_axes()
3148	ytics = imgAx.get_yticks()
3149	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3150	imgAx.set_yticklabels(ylabs)
3151	colorBar = Page.figure.colorbar(Img)
3152	Plot.set_title('V-Cov matrix'+title)
3153	Plot.set_xlabel('Variable number')
3154	Plot.set_ylabel('Variable name')
3155	Page.canvas.draw()
3156
3157	################################################################################
3158	##### PlotTorsion
3159	################################################################################
3160
3161	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3162	'needs a doc string'
3163
3164	global names
3165	names = Names
3166	sum = np.sum(Torsion)
3167	torsion = np.log(2*Torsion+1.)/sum
3168	tMin = np.min(torsion)
3169	tMax = np.max(torsion)
3170	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3171	X = np.linspace(0.,360.,num=45)
3172
3173	def OnPick(event):
3174	ind = event.ind[0]
3175	msg = 'atoms:'+names[ind]
3176	Page.canvas.SetToolTipString(msg)
3177	try:
3178	page = G2frame.dataDisplay.GetSelection()
3179	except:
3180	return
3181	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3182	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3183	torGrid.ClearSelection()
3184	for row in range(torGrid.GetNumberRows()):
3185	if names[ind] in torGrid.GetCellValue(row,0):
3186	torGrid.SelectRow(row)
3187	torGrid.ForceRefresh()
3188
3189	def OnMotion(event):
3190	if event.xdata and event.ydata: #avoid out of frame errors
3191	xpos = event.xdata
3192	ypos = event.ydata
3193	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3194	Page.canvas.SetToolTipString(msg)
3195
3196	try:
3197	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3198	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3199	Page.figure.clf()
3200	Plot = Page.figure.gca()
3201	if not Page.IsShown():
3202	Page.Show()
3203	except ValueError:
3204	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3205	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3206	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3207	Page.canvas.mpl_connect('pick_event', OnPick)
3208	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3209
3210	Page.SetFocus()
3211	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3212	Plot.plot(X,torsion,'b+')
3213	if len(Coeff):
3214	X2 = np.linspace(0.,360.,45)
3215	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3216	Plot.plot(X2,Y2,'r')
3217	if len(Angles):
3218	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3219	Plot.plot(Angles,Eval,'ro',picker=5)
3220	Plot.set_xlim((0.,360.))
3221	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3222	Plot.set_xlabel('angle',fontsize=16)
3223	Plot.set_ylabel('Energy',fontsize=16)
3224	Page.canvas.draw()
3225
3226	################################################################################
3227	##### PlotRama
3228	################################################################################
3229
3230	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3231	'needs a doc string'
3232
3233	global names
3234	names = Names
3235	rama = np.log(2*Rama+1.)
3236	ramaMax = np.max(rama)
3237	rama = np.reshape(rama,(45,45))
3238	global Phi,Psi
3239	Phi = []
3240	Psi = []
3241
3242	def OnPlotKeyPress(event):
3243	newPlot = False
3244	if event.key == 's':
3245	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3246	choice.sort()
3247	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3248	if dlg.ShowModal() == wx.ID_OK:
3249	sel = dlg.GetSelection()
3250	G2frame.RamaColor = choice[sel]
3251	else:
3252	G2frame.RamaColor = 'RdYlGn'
3253	dlg.Destroy()
3254	PlotRama(G2frame,phaseName,Rama)
3255
3256	def OnPick(event):
3257	ind = event.ind[0]
3258	msg = 'atoms:'+names[ind]
3259	Page.canvas.SetToolTipString(msg)
3260	try:
3261	page = G2frame.dataDisplay.GetSelection()
3262	except:
3263	return
3264	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3265	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3266	ramaGrid.ClearSelection()
3267	for row in range(ramaGrid.GetNumberRows()):
3268	if names[ind] in ramaGrid.GetCellValue(row,0):
3269	ramaGrid.SelectRow(row)
3270	ramaGrid.ForceRefresh()
3271
3272	def OnMotion(event):
3273	if event.xdata and event.ydata: #avoid out of frame errors
3274	xpos = event.xdata
3275	ypos = event.ydata
3276	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3277	Page.canvas.SetToolTipString(msg)
3278
3279	try:
3280	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3281	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3282	Page.figure.clf()
3283	Plot = Page.figure.gca()
3284	if not Page.IsShown():
3285	Page.Show()
3286	except ValueError:
3287	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3288	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3289	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3290	Page.canvas.mpl_connect('pick_event', OnPick)
3291	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3292	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3293
3294	Page.Choice = ['s: to change colors']
3295	Page.keyPress = OnPlotKeyPress
3296	Page.SetFocus()
3297	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3298	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3299	if RamaName == 'All' or '-1' in RamaName:
3300	if len(Coeff):
3301	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3302	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3303	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3304	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3305	extent=[-180,180,-180,180],origin='lower')
3306	if len(PhiPsi):
3307	Phi,Psi = PhiPsi.T
3308	Phi = np.where(Phi>180.,Phi-360.,Phi)
3309	Psi = np.where(Psi>180.,Psi-360.,Psi)
3310	Plot.plot(Phi,Psi,'ro',picker=5)
3311	Plot.set_xlim((-180.,180.))
3312	Plot.set_ylim((-180.,180.))
3313	else:
3314	if len(Coeff):
3315	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3316	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3317	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3318	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3319	extent=[0,360,0,360],origin='lower')
3320	if len(PhiPsi):
3321	Phi,Psi = PhiPsi.T
3322	Plot.plot(Phi,Psi,'ro',picker=5)
3323	Plot.set_xlim((0.,360.))
3324	Plot.set_ylim((0.,360.))
3325	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3326	Plot.set_xlabel(r'$\phi$',fontsize=16)
3327	Plot.set_ylabel(r'$\psi$',fontsize=16)
3328	colorBar = Page.figure.colorbar(Img)
3329	Page.canvas.draw()
3330
3331
3332	################################################################################
3333	##### PlotSeq
3334	################################################################################
3335	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3336	'''Plot a result from a sequential refinement
3337
3338	:param wx.Frame G2frame: The main GSAS-II tree "window"
3339	:param list ColumnList: list of int values corresponding to columns
3340	selected as y values
3341	:param function TableGet: a function that takes a column number
3342	as argument and returns the column label, the values and there ESDs (or None)
3343	:param function SelectX: a function that returns a selected column
3344	number (or None) as the X-axis selection
3345	'''
3346	global Title,xLabel,yLabel
3347	xLabel = yLabel = Title = ''
3348	def OnMotion(event):
3349	if event.xdata and event.ydata: #avoid out of frame errors
3350	xpos = event.xdata
3351	ypos = event.ydata
3352	msg = '%5.3f %.6g'%(xpos,ypos)
3353	Page.canvas.SetToolTipString(msg)
3354
3355	def OnKeyPress(event):
3356	global Title,xLabel,yLabel
3357	if event.key == 's':
3358	G2frame.seqXaxis = G2frame.seqXselect()
3359	Draw()
3360	elif event.key == 't':
3361	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3362	[Title,xLabel,yLabel])
3363	if dlg.Show():
3364	Title,xLabel,yLabel = dlg.GetValues()
3365	dlg.Destroy()
3366	Draw()
3367	elif event.key == 'l':
3368	G2frame.seqLines = not G2frame.seqLines
3369	wx.CallAfter(Draw)
3370
3371	def Draw():
3372	global Title,xLabel,yLabel
3373	Page.SetFocus()
3374	G2frame.G2plotNB.status.SetStatusText( \
3375	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3376	Plot.clear()
3377	if G2frame.seqXaxis is not None:
3378	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3379	else:
3380	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3381	xName = 'Data sequence number'
3382	for col in Page.seqYaxisList:
3383	name,Y,sig = Page.seqTableGet(col)
3384	# deal with missing (None) values
3385	Xnew = []
3386	Ynew = []
3387	Ysnew = []
3388	for i in range(len(X)):
3389	if X[i] is None or Y[i] is None: continue
3390	Xnew.append(X[i])
3391	Ynew.append(Y[i])
3392	if sig: Ysnew.append(sig[i])
3393	if Ysnew:
3394	if G2frame.seqReverse and not G2frame.seqXaxis:
3395	Ynew = Ynew[::-1]
3396	Ysnew = Ysnew[::-1]
3397	if G2frame.seqLines:
3398	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3399	else:
3400	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3401	else:
3402	if G2frame.seqReverse and not G2frame.seqXaxis:
3403	Ynew = Ynew[::-1]
3404	Plot.plot(Xnew,Ynew)
3405	Plot.plot(Xnew,Ynew,'o',label=name)
3406	if Page.fitvals: # TODO: deal with fitting of None values
3407	if G2frame.seqReverse and not G2frame.seqXaxis:
3408	Page.fitvals = Page.fitvals[::-1]
3409	Plot.plot(X,Page.fitvals,label='Fit')
3410
3411	Plot.legend(loc='best')
3412	if Title:
3413	Plot.set_title(Title)
3414	else:
3415	Plot.set_title('')
3416	if xLabel:
3417	Plot.set_xlabel(xLabel)
3418	else:
3419	Plot.set_xlabel(xName)
3420	if yLabel:
3421	Plot.set_ylabel(yLabel)
3422	else:
3423	Plot.set_ylabel('Parameter values')
3424	Page.canvas.draw()
3425
3426	G2frame.seqXselect = SelectX
3427	try:
3428	G2frame.seqXaxis
3429	except:
3430	G2frame.seqXaxis = None
3431
3432	if fitnum is None:
3433	label = 'Sequential refinement'
3434	else:
3435	label = 'Parametric fit #'+str(fitnum+1)
3436	try:
3437	plotNum = G2frame.G2plotNB.plotList.index(label)
3438	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3439	Page.figure.clf()
3440	Plot = Page.figure.gca()
3441	if not Page.IsShown():
3442	Page.Show()
3443	except ValueError:
3444	Plot = G2frame.G2plotNB.addMpl(label).gca()
3445	plotNum = G2frame.G2plotNB.plotList.index(label)
3446	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3447	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3448	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3449	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3450	Page.keyPress = OnKeyPress
3451	Page.seqYaxisList = ColumnList
3452	Page.seqTableGet = TableGet
3453	Page.fitvals = fitvals
3454
3455	Draw()
3456	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3457
3458	################################################################################
3459	##### PlotExposedImage & PlotImage
3460	################################################################################
3461
3462	def PlotExposedImage(G2frame,newPlot=False,event=None):
3463	'''General access module for 2D image plotting
3464	'''
3465	plotNo = G2frame.G2plotNB.nb.GetSelection()
3466	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3467	PlotImage(G2frame,newPlot,event,newImage=True)
3468	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3469	PlotIntegration(G2frame,newPlot,event)
3470
3471	def OnStartMask(G2frame):
3472	'''Initiate the start of a Frame or Polygon map
3473
3474	:param wx.Frame G2frame: The main GSAS-II tree "window"
3475	:param str eventkey: a single letter ('f' or 'p') that
3476	determines what type of mask is created.
3477	'''
3478	Masks = G2frame.PatternTree.GetItemPyData(
3479	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3480	if G2frame.MaskKey == 'f':
3481	Masks['Frames'] = []
3482	elif G2frame.MaskKey == 'p':
3483	Masks['Polygons'].append([])
3484	elif G2frame.MaskKey == 's':
3485	Masks['Points'].append([])
3486	elif G2frame.MaskKey == 'a':
3487	Masks['Arcs'].append([])
3488	elif G2frame.MaskKey == 'r':
3489	Masks['Rings'].append([])
3490	G2imG.UpdateMasks(G2frame,Masks)
3491	PlotImage(G2frame,newImage=True)
3492
3493	def OnStartNewDzero(G2frame):
3494	'''Initiate the start of adding a new d-zero to a strain data set
3495
3496	:param wx.Frame G2frame: The main GSAS-II tree "window"
3497	:param str eventkey: a single letter ('a') that
3498	triggers the addition of a d-zero.
3499	'''
3500	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3501	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3502	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3503	return data
3504
3505	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3506	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3507	masks, etc.
3508	'''
3509	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3510	import numpy.ma as ma
3511	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3512	global Data,Masks,StrSta
3513	colors=['b','g','r','c','m','k']
3514	Data = G2frame.PatternTree.GetItemPyData(
3515	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3516	# patch
3517	if 'invert_x' not in Data:
3518	Data['invert_x'] = False
3519	Data['invert_y'] = True
3520	# end patch
3521	Masks = G2frame.PatternTree.GetItemPyData(
3522	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3523	try: #may be absent
3524	StrSta = G2frame.PatternTree.GetItemPyData(
3525	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3526	except TypeError: #is missing
3527	StrSta = {}
3528
3529	def OnImMotion(event):
3530	Page.canvas.SetToolTipString('')
3531	sizexy = Data['size']
3532	FlatBkg = Data.get('Flat Bkg',0.)
3533	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3534	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3535	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3536	item = G2frame.itemPicked
3537	pixelSize = Data['pixelSize']
3538	scalex = 1000./pixelSize[0]
3539	scaley = 1000./pixelSize[1]
3540	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3541	if 'Text' in str(item):
3542	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3543	else:
3544	xcent,ycent = Data['center']
3545	xpos = event.xdata-xcent
3546	ypos = event.ydata-ycent
3547	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3548	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3549	Page.canvas.SetToolTipString('%6d deg'%(azm))
3550	elif 'line1' in str(item) or 'line2' in str(item):
3551	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3552	else:
3553	xpos = event.xdata
3554	ypos = event.ydata
3555	xpix = xpos*scalex
3556	ypix = ypos*scaley
3557	Int = 0
3558	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3559	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3560	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3561	Q = 2.*math.pi/dsp
3562	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3563	if G2frame.MaskKey in ['p','f']:
3564	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3565	elif G2frame.StrainKey:
3566	fields[0] = 'd-zero pick active'
3567	G2frame.G2plotNB.status.SetFields(fields)
3568
3569	def OnImPlotKeyPress(event):
3570	try:
3571	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3572	except TypeError:
3573	return
3574	if PickName == 'Masks':
3575	if event.key in ['l','p','f','s','a','r']:
3576	G2frame.MaskKey = event.key
3577	OnStartMask(G2frame)
3578	PlotImage(G2frame,newPlot=False)
3579
3580	elif PickName == 'Stress/Strain':
3581	if event.key in ['a',]:
3582	G2frame.StrainKey = event.key
3583	StrSta = OnStartNewDzero(G2frame)
3584	PlotImage(G2frame,newPlot=False)
3585
3586	elif PickName == 'Image Controls':
3587	if event.key in ['c',]:
3588	Xpos = event.xdata
3589	if not Xpos: #got point out of frame
3590	return
3591	Ypos = event.ydata
3592	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3593	'Center change',style=wx.OK\|wx.CANCEL)
3594	try:
3595	if dlg.ShowModal() == wx.ID_OK:
3596	print 'move center to: ',Xpos,Ypos
3597	Data['center'] = [Xpos,Ypos]
3598	G2imG.UpdateImageControls(G2frame,Data,Masks)
3599	PlotImage(G2frame,newPlot=False)
3600	finally:
3601	dlg.Destroy()
3602	return
3603	elif event.key == 'l':
3604	G2frame.logPlot = not G2frame.logPlot
3605	elif event.key in ['x',]:
3606	Data['invert_x'] = not Data['invert_x']
3607	elif event.key in ['y',]:
3608	Data['invert_y'] = not Data['invert_y']
3609	PlotImage(G2frame,newPlot=True)
3610
3611	def OnKeyBox(event):
3612	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3613	event.key = cb.GetValue()[0]
3614	cb.SetValue(' key press')
3615	if event.key in ['l','s','a','r','p','x','y']:
3616	wx.CallAfter(OnImPlotKeyPress,event)
3617	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3618
3619	def OnImPick(event):
3620	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3621	return
3622	if G2frame.itemPicked is not None: return
3623	G2frame.itemPicked = event.artist
3624	G2frame.mousePicked = event.mouseevent
3625
3626	def OnImRelease(event):
3627	try:
3628	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3629	except TypeError:
3630	return
3631	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3632	return
3633	pixelSize = Data['pixelSize']
3634	FlatBkg = Data.get('Flat Bkg',0.)
3635	scalex = 1000./pixelSize[0]
3636	scaley = 1000./pixelSize[1]
3637	# pixLimit = Data['pixLimit'] #can be too tight
3638	pixLimit = 20 #this makes the search box 40x40 pixels
3639	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3640	Xpos = event.xdata
3641	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3642	return
3643	Ypos = event.ydata
3644	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3645	if event.button == 1:
3646	Xpix = Xpos*scalex
3647	Ypix = Ypos*scaley
3648	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3649	if I and J:
3650	xpos += .5 #shift to pixel center
3651	ypos += .5
3652	xpos /= scalex #convert to mm
3653	ypos /= scaley
3654	Data['ring'].append([xpos,ypos])
3655	elif event.button == 3:
3656	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3657	if G2img.ImageCalibrate(G2frame,Data):
3658	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3659	print 'Calibration successful'
3660	else:
3661	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3662	print 'Calibration failed'
3663	G2frame.ifGetRing = False
3664	G2imG.UpdateImageControls(G2frame,Data,Masks)
3665	return
3666	PlotImage(G2frame,newImage=False)
3667	return
3668	elif G2frame.MaskKey and PickName == 'Masks':
3669	Xpos,Ypos = [event.xdata,event.ydata]
3670	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3671	return
3672	if G2frame.MaskKey == 's' and event.button == 1:
3673	Masks['Points'][-1] = [Xpos,Ypos,1.]
3674	G2frame.MaskKey = ''
3675	elif G2frame.MaskKey == 'r' and event.button == 1:
3676	tth = G2img.GetTth(Xpos,Ypos,Data)
3677	Masks['Rings'][-1] = [tth,0.1]
3678	G2frame.MaskKey = ''
3679	elif G2frame.MaskKey == 'a' and event.button == 1:
3680	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3681	azm = int(azm)
3682	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3683	G2frame.MaskKey = ''
3684	elif G2frame.MaskKey =='p':
3685	polygon = Masks['Polygons'][-1]
3686	if len(polygon) > 2 and event.button == 3:
3687	x0,y0 = polygon[0]
3688	polygon.append([x0,y0])
3689	G2frame.MaskKey = ''
3690	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3691	else:
3692	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3693	polygon.append([Xpos,Ypos])
3694	elif G2frame.MaskKey =='f':
3695	frame = Masks['Frames']
3696	if len(frame) > 2 and event.button == 3:
3697	x0,y0 = frame[0]
3698	frame.append([x0,y0])
3699	G2frame.MaskKey = ''
3700	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3701	else:
3702	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3703	frame.append([Xpos,Ypos])
3704	G2imG.UpdateMasks(G2frame,Masks)
3705	PlotImage(G2frame,newImage=False)
3706	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3707	Xpos,Ypos = [event.xdata,event.ydata]
3708	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3709	return
3710	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3711	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3712	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3713	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3714	if not len(R):
3715	del StrSta['d-zero'][-1]
3716	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3717	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3718	G2frame.StrainKey = ''
3719	G2imG.UpdateStressStrain(G2frame,StrSta)
3720	PlotStrain(G2frame,StrSta)
3721	PlotImage(G2frame,newPlot=False)
3722	else:
3723	Xpos,Ypos = [event.xdata,event.ydata]
3724	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3725	return
3726	if G2frame.ifGetRing: #delete a calibration ring pick
3727	xypos = [Xpos,Ypos]
3728	rings = Data['ring']
3729	for ring in rings:
3730	if np.allclose(ring,xypos,.01,0):
3731	rings.remove(ring)
3732	else:
3733	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3734	itemPicked = str(G2frame.itemPicked)
3735	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3736	if 'line1' in itemPicked:
3737	Data['IOtth'][0] = max(tth,0.001)
3738	elif 'line2' in itemPicked:
3739	Data['IOtth'][1] = tth
3740	elif 'line3' in itemPicked:
3741	Data['LRazimuth'][0] = int(azm)
3742	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3743	Data['LRazimuth'][1] = int(azm)
3744
3745	Data['LRazimuth'][0] %= 360
3746	Data['LRazimuth'][1] %= 360
3747	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3748	Data['LRazimuth'][1] += 360
3749	if Data['fullIntegrate']:
3750	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3751
3752	if Data['IOtth'][0] > Data['IOtth'][1]:
3753	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3754
3755	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3756	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3757	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3758	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3759	elif 'Circle' in itemPicked and PickName == 'Masks':
3760	spots = Masks['Points']
3761	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3762	newPos = np.array([float(newPos[0]),float(newPos[1])])
3763	for spot in spots:
3764	if spot and np.allclose(np.array([spot[:2]]),newPos):
3765	spot[:2] = Xpos,Ypos
3766	G2imG.UpdateMasks(G2frame,Masks)
3767	elif 'Line2D' in itemPicked and PickName == 'Masks':
3768	Obj = G2frame.itemPicked.findobj()
3769	rings = Masks['Rings']
3770	arcs = Masks['Arcs']
3771	polygons = Masks['Polygons']
3772	frame = Masks['Frames']
3773	for ring in G2frame.ringList:
3774	if Obj == ring[0]:
3775	rN = ring[1]
3776	if ring[2] == 'o':
3777	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3778	else:
3779	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3780	for arc in G2frame.arcList:
3781	if Obj == arc[0]:
3782	aN = arc[1]
3783	if arc[2] == 'o':
3784	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3785	elif arc[2] == 'i':
3786	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3787	elif arc[2] == 'l':
3788	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3789	else:
3790	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3791	for poly in G2frame.polyList: #merging points problem here?
3792	if Obj == poly[0]:
3793	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3794	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3795	pN = poly[1]
3796	for i,xy in enumerate(polygons[pN]):
3797	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3798	if event.button == 1:
3799	polygons[pN][i] = Xpos,Ypos
3800	elif event.button == 3:
3801	polygons[pN].insert(i,[Xpos,Ypos])
3802	break
3803	if frame:
3804	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3805	for i,xy in enumerate(frame):
3806	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3807	if event.button == 1:
3808	frame[i] = Xpos,Ypos
3809	elif event.button == 3:
3810	frame.insert(i,[Xpos,Ypos])
3811	break
3812	G2imG.UpdateMasks(G2frame,Masks)
3813	# else: #keep for future debugging
3814	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3815	PlotImage(G2frame,newImage=True)
3816	G2frame.itemPicked = None
3817
3818	try:
3819	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3820	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3821	if not newPlot:
3822	Plot = Page.figure.gca() #get previous powder plot & get limits
3823	xylim = Plot.get_xlim(),Plot.get_ylim()
3824	if newImage:
3825	Page.figure.clf()
3826	Plot = Page.figure.gca() #get a fresh plot after clf()
3827	except ValueError:
3828	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3829	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3830	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3831	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3832	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3833	Page.canvas.mpl_connect('pick_event', OnImPick)
3834	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3835	xylim = []
3836	Page.Choice = None
3837	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3838	Page.SetFocus()
3839	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3840	G2frame.G2plotNB.status.DestroyChildren()
3841	if G2frame.logPlot:
3842	Title = 'log('+Title+')'
3843	Plot.set_title(Title)
3844	try:
3845	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3846	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3847	if G2frame.logPlot:
3848	Page.Choice[1] = 'l: log(I) off'
3849	Page.keyPress = OnImPlotKeyPress
3850	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3851	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3852	'p: polygon mask','f: frame mask',)
3853	if G2frame.logPlot:
3854	Page.Choice[1] = 'l: log(I) off'
3855	Page.keyPress = OnImPlotKeyPress
3856	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3857	Page.Choice = (' key press','a: add new ring',)
3858	Page.keyPress = OnImPlotKeyPress
3859	except TypeError:
3860	pass
3861	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3862	dark = Data.get('dark image',[0,''])
3863	if dark[0]:
3864	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3865	G2frame.root,dark[0]))[1]
3866	if imagefile != G2frame.oldImagefile:
3867	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3868	if not imagefile:
3869	G2frame.G2plotNB.Delete('2D Powder Image')
3870	return
3871	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3872	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3873	if dark[0]:
3874	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3875	G2frame.ImageZ += dark[1]*darkImg
3876	G2frame.oldImagefile = imagefile
3877
3878	imScale = 1
3879	if len(G2frame.ImageZ) > 1024:
3880	imScale = len(G2frame.ImageZ)/1024
3881	sizexy = Data['size']
3882	pixelSize = Data['pixelSize']
3883	scalex = 1000./pixelSize[0]
3884	scaley = 1000./pixelSize[1]
3885	Xmax = sizexy[0]*pixelSize[0]/1000.
3886	Ymax = sizexy[1]*pixelSize[1]/1000.
3887	xlim = (0,Xmax)
3888	ylim = (Ymax,0)
3889	Imin,Imax = Data['range'][1]
3890	acolor = mpl.cm.get_cmap(Data['color'])
3891	xcent,ycent = Data['center']
3892	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3893	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3894	#do threshold mask - "real" mask - others are just bondaries
3895	Zlim = Masks['Thresholds'][1]
3896	FlatBkg = Data.get('Flat Bkg',0.0)
3897	wx.BeginBusyCursor()
3898	try:
3899
3900	if newImage:
3901	Imin,Imax = Data['range'][1]
3902	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3903	MaskA = ma.getmaskarray(MA)
3904	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3905	AM = G2img.ImageCompress(MaskA,imScale)
3906	if G2frame.logPlot:
3907	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3908	A = np.where(A>0,np.log(A),0)
3909	AM = np.where(AM>0,np.log(AM),0)
3910	Imin,Imax = [np.amin(A),np.amax(A)]
3911	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3912	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3913	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3914	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3915
3916	Plot.plot(xcent,ycent,'x')
3917	#G2frame.PatternTree.GetItemText(item)
3918	if Data['showLines']:
3919	LRAzim = Data['LRazimuth'] #NB: integers
3920	Nazm = Data['outAzimuths']
3921	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3922	AzmthOff = Data['azmthOff']
3923	IOtth = Data['IOtth']
3924	wave = Data['wavelength']
3925	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3926	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3927	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3928	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3929	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3930	if ellI:
3931	xyI = []
3932	for azm in Azm:
3933	xy = G2img.GetDetectorXY(dspI,azm,Data)
3934	if np.any(xy):
3935	xyI.append(xy)
3936	if len(xyI):
3937	xyI = np.array(xyI)
3938	arcxI,arcyI = xyI.T
3939	Plot.plot(arcxI,arcyI,picker=3)
3940	if ellO:
3941	xyO = []
3942	for azm in Azm:
3943	xy = G2img.GetDetectorXY(dspO,azm,Data)
3944	if np.any(xy):
3945	xyO.append(xy)
3946	if len(xyO):
3947	xyO = np.array(xyO)
3948	arcxO,arcyO = xyO.T
3949	Plot.plot(arcxO,arcyO,picker=3)
3950	if ellO and ellI:
3951	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3952	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3953	for i in range(Nazm):
3954	cake = LRAzim[0]+i*delAzm-AzmthOff
3955	if Data['centerAzm']:
3956	cake += delAzm/2.
3957	ind = np.searchsorted(Azm,cake)
3958	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3959
3960	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3961	for xring,yring in Data['ring']:
3962	Plot.plot(xring,yring,'r+',picker=3)
3963	if Data['setRings']:
3964	N = 0
3965	for ring in Data['rings']:
3966	xring,yring = np.array(ring).T[:2]
3967	Plot.plot(xring,yring,'.',color=colors[N%6])
3968	N += 1
3969	for ellipse in Data['ellipses']: #what about hyperbola?
3970	cent,phi,[width,height],col = ellipse
3971	if width > 0: #ellipses
3972	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3973	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3974	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3975	for N,ring in enumerate(StrSta['d-zero']):
3976	xring,yring = ring['ImxyObs']
3977	Plot.plot(xring,yring,colors[N%6]+'.')
3978	#masks - mask lines numbered after integration limit lines
3979	spots = Masks['Points']
3980	rings = Masks['Rings']
3981	arcs = Masks['Arcs']
3982	polygons = Masks['Polygons']
3983	if 'Frames' not in Masks:
3984	Masks['Frames'] = []
3985	frame = Masks['Frames']
3986	for spot in spots:
3987	if spot:
3988	x,y,d = spot
3989	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
3990	G2frame.ringList = []
3991	for iring,ring in enumerate(rings):
3992	if ring:
3993	tth,thick = ring
3994	wave = Data['wavelength']
3995	xy1 = []
3996	xy2 = []
3997	Azm = np.linspace(0,362,181)
3998	for azm in Azm:
3999	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4000	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4001	x1,y1 = np.array(xy1).T
4002	x2,y2 = np.array(xy2).T
4003	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4004	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4005	G2frame.arcList = []
4006	for iarc,arc in enumerate(arcs):
4007	if arc:
4008	tth,azm,thick = arc
4009	wave = Data['wavelength']
4010	xy1 = []
4011	xy2 = []
4012	aR = azm[0],azm[1],azm[1]-azm[0]
4013	if azm[1]-azm[0] > 180:
4014	aR[2] /= 2
4015	Azm = np.linspace(aR[0],aR[1],aR[2])
4016	for azm in Azm:
4017	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4018	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4019	x1,y1 = np.array(xy1).T
4020	x2,y2 = np.array(xy2).T
4021	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4022	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4023	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4024	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4025	G2frame.polyList = []
4026	for ipoly,polygon in enumerate(polygons):
4027	if polygon:
4028	x,y = np.hsplit(np.array(polygon),2)
4029	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4030	Plot.plot(x,y,'r')
4031	G2frame.frameList = []
4032	if frame:
4033	x,y = np.hsplit(np.array(frame),2)
4034	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4035	Plot.plot(x,y,'g')
4036	if newImage:
4037	colorBar = Page.figure.colorbar(Img)
4038	Plot.set_xlim(xlim)
4039	Plot.set_ylim(ylim)
4040	if Data['invert_x']:
4041	Plot.invert_xaxis()
4042	if Data['invert_y']:
4043	Plot.invert_yaxis()
4044	if not newPlot and xylim:
4045	Page.toolbar.push_current()
4046	Plot.set_xlim(xylim[0])
4047	Plot.set_ylim(xylim[1])
4048	xylim = []
4049	Page.toolbar.push_current()
4050	Page.toolbar.draw()
4051	# patch for wx 2.9 on Mac, to force a redraw
4052	i,j= wx.__version__.split('.')[0:2]
4053	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4054	Page.canvas.draw()
4055	else:
4056	Page.canvas.draw()
4057	finally:
4058	wx.EndBusyCursor()
4059
4060	################################################################################
4061	##### PlotIntegration
4062	################################################################################
4063
4064	def PlotIntegration(G2frame,newPlot=False,event=None):
4065	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4066	'''
4067
4068	def OnMotion(event):
4069	Page.canvas.SetToolTipString('')
4070	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4071	azm = event.ydata
4072	tth = event.xdata
4073	if azm and tth:
4074	G2frame.G2plotNB.status.SetFields(\
4075	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4076
4077	try:
4078	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4079	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4080	if not newPlot:
4081	Plot = Page.figure.gca() #get previous plot & get limits
4082	xylim = Plot.get_xlim(),Plot.get_ylim()
4083	Page.figure.clf()
4084	Plot = Page.figure.gca() #get a fresh plot after clf()
4085
4086	except ValueError:
4087	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4088	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4089	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4090	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4091	Page.views = False
4092	view = False
4093	Page.Choice = None
4094	if not event:
4095	Page.SetFocus()
4096
4097	Data = G2frame.PatternTree.GetItemPyData(
4098	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4099	image = G2frame.Integrate[0]
4100	xsc = G2frame.Integrate[1]
4101	ysc = G2frame.Integrate[2]
4102	Imin,Imax = Data['range'][1]
4103	acolor = mpl.cm.get_cmap(Data['color'])
4104	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4105	Plot.set_ylabel('azimuth',fontsize=12)
4106	Plot.set_xlabel('2-theta',fontsize=12)
4107	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4108	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4109	colorBar = Page.figure.colorbar(Img)
4110	# if Data['ellipses']:
4111	# for ellipse in Data['ellipses']:
4112	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4113	# tth,azm = G2img.GetTthAzm(x,y,Data)
4114	## azm = np.where(azm < 0.,azm+360,azm)
4115	# Plot.plot(tth,azm,'b,')
4116	if not newPlot:
4117	Page.toolbar.push_current()
4118	Plot.set_xlim(xylim[0])
4119	Plot.set_ylim(xylim[1])
4120	xylim = []
4121	Page.toolbar.push_current()
4122	Page.toolbar.draw()
4123	else:
4124	Page.canvas.draw()
4125
4126	################################################################################
4127	##### PlotTRImage
4128	################################################################################
4129
4130	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4131	'''a test plot routine - not normally used
4132	'''
4133
4134	def OnMotion(event):
4135	Page.canvas.SetToolTipString('')
4136	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4137	azm = event.xdata
4138	tth = event.ydata
4139	if azm and tth:
4140	G2frame.G2plotNB.status.SetFields(\
4141	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4142
4143	try:
4144	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4145	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4146	if not newPlot:
4147	Plot = Page.figure.gca() #get previous plot & get limits
4148	xylim = Plot.get_xlim(),Plot.get_ylim()
4149	Page.figure.clf()
4150	Plot = Page.figure.gca() #get a fresh plot after clf()
4151
4152	except ValueError:
4153	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4154	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4155	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4156	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4157	Page.views = False
4158	view = False
4159	Page.Choice = None
4160	Page.SetFocus()
4161
4162	Data = G2frame.PatternTree.GetItemPyData(
4163	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4164	Imin,Imax = Data['range'][1]
4165	step = (Imax-Imin)/5.
4166	V = np.arange(Imin,Imax,step)
4167	acolor = mpl.cm.get_cmap(Data['color'])
4168	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4169	Plot.set_xlabel('azimuth',fontsize=12)
4170	Plot.set_ylabel('2-theta',fontsize=12)
4171	Plot.contour(tax,tay,taz,V,cmap=acolor)
4172	if Data['showLines']:
4173	IOtth = Data['IOtth']
4174	if Data['fullIntegrate']:
4175	LRAzim = [-180,180]
4176	else:
4177	LRAzim = Data['LRazimuth'] #NB: integers
4178	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4179	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4180	if not Data['fullIntegrate']:
4181	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4182	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4183	if Data['setRings']:
4184	rings = np.concatenate((Data['rings']),axis=0)
4185	for xring,yring,dsp in rings:
4186	x,y = G2img.GetTthAzm(xring,yring,Data)
4187	Plot.plot(y,x,'r+')
4188	if Data['ellipses']:
4189	for ellipse in Data['ellipses']:
4190	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4191	x,y = np.hsplit(ring,2)
4192	tth,azm = G2img.GetTthAzm(x,y,Data)
4193	Plot.plot(azm,tth,'b,')
4194	if not newPlot:
4195	Page.toolbar.push_current()
4196	Plot.set_xlim(xylim[0])
4197	Plot.set_ylim(xylim[1])
4198	xylim = []
4199	Page.toolbar.push_current()
4200	Page.toolbar.draw()
4201	else:
4202	Page.canvas.draw()
4203
4204	################################################################################
4205	##### PlotStructure
4206	################################################################################
4207
4208	def PlotStructure(G2frame,data,firstCall=False):
4209	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4210	thermal motion ellipsoids and polyhedra
4211	'''
4212
4213	def FindPeaksBonds(XYZ):
4214	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4215	Bonds = [[] for x in XYZ]
4216	for i,xyz in enumerate(XYZ):
4217	Dx = XYZ-xyz
4218	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4219	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4220	for j in IndB[0]:
4221	Bonds[i].append(Dx[j]/2.)
4222	Bonds[j].append(-Dx[j]/2.)
4223	return Bonds
4224
4225	# PlotStructure initialization here
4226	ForthirdPI = 4.0*math.pi/3.0
4227	generalData = data['General']
4228	cell = generalData['Cell'][1:7]
4229	Vol = generalData['Cell'][7:8][0]
4230	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4231	Gmat,gmat = G2lat.cell2Gmat(cell)
4232	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4233	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4234	SGData = generalData['SGData']
4235	if generalData['Type'] in ['modulated','magnetic']:
4236	SSGData = generalData['SSGData']
4237	Mydir = generalData['Mydir']
4238	Super = generalData.get('Super',0)
4239	atomData = data['Atoms']
4240	mapPeaks = []
4241	drawingData = data['Drawing']
4242	if not drawingData:
4243	return #nothing setup, nothing to draw
4244	if 'Map Peaks' in data:
4245	mapPeaks = np.array(data['Map Peaks'])
4246	peakMax = 100.
4247	if len(mapPeaks):
4248	peakMax = np.max(mapPeaks.T[0])
4249	resRBData = data['RBModels'].get('Residue',[])
4250	vecRBData = data['RBModels'].get('Vector',[])
4251	rbAtmDict = {}
4252	for rbObj in resRBData+vecRBData:
4253	exclList = ['X' for i in range(len(rbObj['Ids']))]
4254	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4255	testRBObj = data.get('testRBObj',{})
4256	rbObj = testRBObj.get('rbObj',{})
4257	MCSA = data.get('MCSA',{})
4258	mcsaModels = MCSA.get('Models',[])
4259	if len(mcsaModels) > 1:
4260	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
4261	mcsaXYZ = []
4262	mcsaTypes = []
4263	neqv = 0
4264	for xyz,atyp in zip(XYZs,Types):
4265	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
4266	neqv = max(neqv,len(equiv))
4267	for item in equiv:
4268	mcsaXYZ.append(item[0])
4269	mcsaTypes.append(atyp)
4270	mcsaXYZ = np.array(mcsaXYZ)
4271	mcsaTypes = np.array(mcsaTypes)
4272	nuniq = mcsaXYZ.shape[0]/neqv
4273	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
4274	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
4275	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
4276	cent[0] = [0,0,0] #make sure 1st one isn't moved
4277	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
4278	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
4279	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
4280	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
4281	mcsaBonds = FindPeaksBonds(mcsaXYZ)
4282	drawAtoms = drawingData.get('Atoms',[])
4283	mapData = {}
4284	flipData = {}
4285	rhoXYZ = []
4286	showBonds = False
4287	if 'Map' in generalData:
4288	mapData = generalData['Map']
4289	showBonds = mapData.get('Show bonds',False)
4290	if 'Flip' in generalData:
4291	flipData = generalData['Flip']
4292	Wt = np.array([255,255,255])
4293	Rd = np.array([255,0,0])
4294	Gr = np.array([0,255,0])
4295	wxGreen = wx.Colour(0,255,0)
4296	Bl = np.array([0,0,255])
4297	Or = np.array([255,128,0])
4298	wxOrange = wx.Colour(255,128,0)
4299	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[