Context Navigation

source: trunk/GSASIIplot.py @ 1976

Last change on this file since 1976 was 1976, checked in by vondreele, 8 years ago
fix bug in plotting 3D HKLs SS str. Fctr. mods - add site fraction & Uij modulation math
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 236.1 KB

Line
1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-09-23 17:23:50 +0000 (Wed, 23 Sep 2015) $
9	# $Author: vondreele $
10	# $Revision: 1976 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1976 2015-09-23 17:23:50Z 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: 1976 $")
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':[[0,0,1],[1,0,0],[0,1,0]],'K':[[0,1,0],[0,0,1],[1,0,0]],'H':[[1,0,0],[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	Data['viewKey'] = key
587	drawingData['viewPoint'][0] = drawingData['default']
588	drawingData['viewDir'] = np.array(viewChoice[key][0])
589	drawingData['viewUp'] = np.array(viewChoice[key][1])
590	drawingData['oldxy'] = []
591	if Data['Zone']:
592	if key == 'L':
593	Q = [-1,0,0,0]
594	else:
595	V0 = np.array(viewChoice[key][0])
596	V1 = np.array(viewChoice[key][1])
597	V0 = np.inner(Amat,V0)
598	V1 = np.inner(Amat,V1)
599	V0 /= nl.norm(V0)
600	V1 /= nl.norm(V1)
601	A = np.arccos(np.sum(V1*V0))
602	Q = G2mth.AV2Q(-A,viewChoice[key][2])
603	G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(viewChoice[key][0])),1)
604	else:
605	V0 = np.array(viewChoice[key][0])
606	V = np.inner(Bmat,V0)
607	V /= np.sqrt(np.sum(V**2))
608	V *= np.array([0,0,1])
609	A = np.arccos(np.sum(V*V0))
610	Q = G2mth.AV2Q(-A,viewChoice[key][2])
611	drawingData['Quaternion'] = Q
612	elif key in 'Z':
613	Data['Zone'] = not Data['Zone']
614	elif key in 'B':
615	ifBox = not ifBox
616	elif key in ['+','=']:
617	Data['Scale'] *= 1.25
618	elif key == '-':
619	Data['Scale'] /= 1.25
620	elif key == 'P':
621	vec = viewChoice[Data['viewKey']][0]
622	drawingData['viewPoint'][0] -= vec
623	elif key == 'N':
624	vec = viewChoice[Data['viewKey']][0]
625	drawingData['viewPoint'][0] += vec
626	elif key == '0':
627	drawingData['viewPoint'][0] = [0,0,0]
628	Data['Scale'] = 1.0
629	elif key == 'I':
630	Data['Iscale'] = not Data['Iscale']
631	elif key in Choice:
632	Data['Type'] = Choice[key]
633	Draw('key')
634
635	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
636	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
637	generalData = G2frame.GetPhaseData()[Title]['General']
638	cell = generalData['Cell'][1:7]
639	Mydir = generalData['Mydir']
640	else:
641	Title = 'Unknown'
642	cell = [10,10,10,90,90,90]
643	Mydir = G2frame.dirname
644	drawingData = Data['Drawing']
645	Super = Data['Super']
646	SuperVec = []
647	if Super:
648	SuperVec = np.array(Data['SuperVec'][0])
649	defaultViewPt = copy.copy(drawingData['viewPoint'])
650	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
651	Gmat,gmat = G2lat.cell2Gmat(cell)
652	invcell = G2lat.Gmat2cell(Gmat)
653	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
654	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
655	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
656	Wt = np.array([255,255,255])
657	Rd = np.array([255,0,0])
658	Gr = np.array([0,255,0])
659	wxGreen = wx.Colour(0,255,0)
660	Bl = np.array([0,0,255])
661	Or = np.array([255,128,0])
662	wxOrange = wx.Colour(255,128,0)
663	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]])
664	uEdges = np.array([
665	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
666	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
667	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
668	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
669	def FillHKLRC():
670	R = np.zeros(len(hklRef))
671	C = []
672	HKL = []
673	RC = []
674	for i,refl in enumerate(hklRef):
675	H = refl[:3]
676	if 'HKLF' in Name:
677	Fosq,sig,Fcsq = refl[5+Super:8+Super]
678	if refl[3+Super] < 0:
679	Fosq,sig,Fcsq = [0,1,0]
680	else:
681	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
682	if Super:
683	HKL.append(H+SuperVec*refl[3])
684	else:
685	HKL.append(H)
686	if Data['Type'] == 'Unit':
687	R[i] = 0.1
688	C.append(Gr)
689	elif Data['Type'] == 'Fosq':
690	if Fosq > 0:
691	R[i] = Fosq
692	C.append(Gr)
693	else:
694	R[i] = -Fosq
695	C.append(Rd)
696	elif Data['Type'] == 'Fo':
697	if Fosq > 0:
698	R[i] = np.sqrt(Fosq)
699	C.append(Gr)
700	else:
701	R[i] = np.sqrt(-Fosq)
702	C.append(Rd)
703	elif Data['Type'] == 'dFsq/sig':
704	dFsig = (Fosq-Fcsq)/sig
705	if dFsig > 0:
706	R[i] = dFsig
707	C.append(Gr)
708	else:
709	R[i] = -dFsig
710	C.append(Rd)
711	elif Data['Type'] == 'dFsq':
712	dF = Fosq-Fcsq
713	if dF > 0:
714	R[i] = dF
715	C.append(Gr)
716	else:
717	R[i] = -dF
718	C.append(Rd)
719	R /= np.max(R)
720	R *= Data['Scale']
721	R = np.where(R<1.e-5,1.e-5,R)
722	if Data['Iscale']:
723	R = np.where(R<=1.,R,1.)
724	C = np.array(C)
725	C = (C.T*R).T
726	R = np.ones_like(R)*0.05
727	return HKL,zip(list(R),C)
728
729	def GetTruePosition(xy):
730	View = glGetIntegerv(GL_VIEWPORT)
731	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
732	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
733	Zmax = 1.
734	xy = [int(xy[0]),int(View[3]-xy[1])]
735	for i,ref in enumerate(hklRef):
736	h,k,l = ref[:3]
737	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
738	XY = [int(X),int(Y)]
739	if np.allclose(xy,XY,atol=10) and Z < Zmax:
740	Zmax = Z
741	return [int(h),int(k),int(l)]
742
743	def SetTranslation(newxy):
744	#first get translation vector in screen coords.
745	oldxy = drawingData['oldxy']
746	if not len(oldxy): oldxy = list(newxy)
747	dxy = newxy-oldxy
748	drawingData['oldxy'] = list(newxy)
749	V = np.array([-dxy[0],dxy[1],0.])
750	#then transform to rotated crystal coordinates & apply to view point
751	Q = drawingData['Quaternion']
752	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
753	Tx,Ty,Tz = drawingData['viewPoint'][0]
754	Tx += V[0]*0.1
755	Ty += V[1]*0.1
756	Tz += V[2]*0.1
757	drawingData['viewPoint'][0] = Tx,Ty,Tz
758
759	def SetRotation(newxy):
760	'Perform a rotation in x-y space due to a left-mouse drag'
761	#first get rotation vector in screen coords. & angle increment
762	oldxy = drawingData['oldxy']
763	if not len(oldxy): oldxy = list(newxy)
764	dxy = newxy-oldxy
765	drawingData['oldxy'] = list(newxy)
766	V = np.array([dxy[1],dxy[0],0.])
767	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
768	if not A: return # nothing changed, nothing to do
769	# next transform vector back to xtal coordinates via inverse quaternion
770	# & make new quaternion
771	Q = drawingData['Quaternion']
772	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
773	DQ = G2mth.AVdeg2Q(A,V)
774	Q = G2mth.prodQQ(Q,DQ)
775	drawingData['Quaternion'] = Q
776	# finally get new view vector - last row of rotation matrix
777	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
778	VD /= np.sqrt(np.sum(VD**2))
779	drawingData['viewDir'] = VD
780
781	def SetRotationZ(newxy):
782	#first get rotation vector (= view vector) in screen coords. & angle increment
783	View = glGetIntegerv(GL_VIEWPORT)
784	cent = [View[2]/2,View[3]/2]
785	oldxy = drawingData['oldxy']
786	if not len(oldxy): oldxy = list(newxy)
787	dxy = newxy-oldxy
788	drawingData['oldxy'] = list(newxy)
789	V = drawingData['viewDir']
790	A = [0,0]
791	A[0] = dxy[1]*.25
792	A[1] = dxy[0]*.25
793	if newxy[0] > cent[0]:
794	A[0] *= -1
795	if newxy[1] < cent[1]:
796	A[1] *= -1
797	# next transform vector back to xtal coordinates & make new quaternion
798	Q = drawingData['Quaternion']
799	V = np.inner(Amat,V)
800	Qx = G2mth.AVdeg2Q(A[0],V)
801	Qy = G2mth.AVdeg2Q(A[1],V)
802	Q = G2mth.prodQQ(Q,Qx)
803	Q = G2mth.prodQQ(Q,Qy)
804	drawingData['Quaternion'] = Q
805
806	def OnMouseDown(event):
807	xy = event.GetPosition()
808	drawingData['oldxy'] = list(xy)
809
810	def OnMouseMove(event):
811	if event.ShiftDown(): #don't want any inadvertant moves when picking
812	return
813	newxy = event.GetPosition()
814
815	if event.Dragging():
816	if event.LeftIsDown():
817	SetRotation(newxy)
818	Q = drawingData['Quaternion']
819	elif event.RightIsDown():
820	SetTranslation(newxy)
821	Tx,Ty,Tz = drawingData['viewPoint'][0]
822	elif event.MiddleIsDown():
823	SetRotationZ(newxy)
824	Q = drawingData['Quaternion']
825	Draw('move')
826	else:
827	hkl = GetTruePosition(newxy)
828	if hkl:
829	h,k,l = hkl
830	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
831	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
832
833	def OnMouseWheel(event):
834	if event.ShiftDown():
835	return
836	drawingData['cameraPos'] += event.GetWheelRotation()/120.
837	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
838	Draw('wheel')
839
840	def SetBackground():
841	R,G,B,A = Page.camera['backColor']
842	glClearColor(R,G,B,A)
843	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
844
845	def SetLights():
846	glEnable(GL_DEPTH_TEST)
847	glShadeModel(GL_SMOOTH)
848	glEnable(GL_LIGHTING)
849	glEnable(GL_LIGHT0)
850	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
851	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
852	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
853
854	def RenderBox(x,y,z):
855	xyz = np.array([x,y,z])
856	glEnable(GL_COLOR_MATERIAL)
857	glLineWidth(1)
858	glPushMatrix()
859	glTranslate(x,y,z)
860	glColor4ubv([0,0,0,0])
861	glBegin(GL_LINES)
862	for line,color in zip(uEdges,uColors):
863	glColor3ubv(color)
864	glVertex3fv(line[0])
865	glVertex3fv(line[1])
866	glEnd()
867	glPopMatrix()
868	glColor4ubv([0,0,0,0])
869	glDisable(GL_COLOR_MATERIAL)
870
871	def RenderUnitVectors(x,y,z):
872	xyz = np.array([x,y,z])
873	glEnable(GL_COLOR_MATERIAL)
874	glLineWidth(1)
875	glPushMatrix()
876	glTranslate(x,y,z)
877	glBegin(GL_LINES)
878	for line,color in zip(uEdges,uColors)[:3]:
879	glColor3ubv(color)
880	glVertex3fv([0,0,0])
881	# glVertex3fv(-line[1])
882	glVertex3fv(line[1])
883	glEnd()
884	glPopMatrix()
885	glColor4ubv([0,0,0,0])
886	glDisable(GL_COLOR_MATERIAL)
887
888	def RenderDots(XYZ,RC):
889	glEnable(GL_COLOR_MATERIAL)
890	XYZ = np.array(XYZ)
891	glPushMatrix()
892	for xyz,rc in zip(XYZ,RC):
893	x,y,z = xyz
894	r,c = rc
895	glColor3ubv(c)
896	glPointSize(r*50)
897	glBegin(GL_POINTS)
898	glVertex3fv(xyz)
899	glEnd()
900	glPopMatrix()
901	glColor4ubv([0,0,0,0])
902	glDisable(GL_COLOR_MATERIAL)
903
904	def Draw(caller=''):
905	#useful debug?
906	# if caller:
907	# print caller
908	# end of useful debug
909	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
910	VS = np.array(Page.canvas.GetSize())
911	aspect = float(VS[0])/float(VS[1])
912	cPos = drawingData['cameraPos']
913	Zclip = drawingData['Zclip']*cPos/20.
914	if Data['Zone']:
915	Zclip = 0.1
916	Q = drawingData['Quaternion']
917	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
918	G,g = G2lat.cell2Gmat(cell)
919	GS = G
920	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
921	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
922	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
923
924	HKL,RC = FillHKLRC()
925
926	SetBackground()
927	glInitNames()
928	glPushName(0)
929
930	glMatrixMode(GL_PROJECTION)
931	glLoadIdentity()
932	glViewport(0,0,VS[0],VS[1])
933	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
934	gluLookAt(0,0,cPos,0,0,0,0,1,0)
935	SetLights()
936
937	glMatrixMode(GL_MODELVIEW)
938	glLoadIdentity()
939	matRot = G2mth.Q2Mat(Q)
940	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
941	glMultMatrixf(matRot.T)
942	glMultMatrixf(B4mat.T)
943	glTranslate(-Tx,-Ty,-Tz)
944	x,y,z = drawingData['viewPoint'][0]
945	if ifBox:
946	RenderBox(x,y,z)
947	else:
948	RenderUnitVectors(x,y,z)
949	RenderUnitVectors(0,0,0)
950	RenderDots(HKL,RC)
951	time0 = time.time()
952	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
953	Page.canvas.SwapBuffers()
954
955	# PlotStructure execution starts here (N.B. initialization above)
956	try:
957	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
958	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
959	except ValueError:
960	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
961	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
962	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
963	Page.views = False
964	view = False
965	altDown = False
966	Font = Page.GetFont()
967	Page.SetFocus()
968	Page.Choice = None
969	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
970	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
971	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
972	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
973	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
974	cb.SetValue(' save as/key:')
975	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
976	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
977	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
978	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
979	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
980	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
981	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
982	Page.camera['position'] = drawingData['cameraPos']
983	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
984	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
985	Page.controls = Data
986	try:
987	Page.canvas.SetCurrent()
988	except:
989	pass
990	Draw('main')
991	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
992
993
994	################################################################################
995	##### PlotPatterns
996	################################################################################
997
998	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
999	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1000	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1001	plotting available.
1002	'''
1003	global exclLines
1004	global DifLine
1005	global Ymax
1006	plottype = plotType
1007	#patch
1008	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1009	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1010	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1011	'refDelt':0.01,})
1012	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1013	#end patch
1014	def OnPlotKeyPress(event):
1015	try: #one way to check if key stroke will work on plot
1016	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1017	except TypeError:
1018	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1019	return
1020	newPlot = False
1021	if event.key == 'w':
1022	G2frame.Weight = not G2frame.Weight
1023	if not G2frame.Weight and 'PWDR' in plottype:
1024	G2frame.SinglePlot = True
1025	newPlot = True
1026	elif event.key == 'e' and 'SASD' in plottype:
1027	G2frame.ErrorBars = not G2frame.ErrorBars
1028	elif event.key == 'b':
1029	G2frame.SubBack = not G2frame.SubBack
1030	if not G2frame.SubBack:
1031	G2frame.SinglePlot = True
1032	elif event.key == 'n':
1033	if G2frame.Contour:
1034	pass
1035	else:
1036	G2frame.logPlot = not G2frame.logPlot
1037	if not G2frame.logPlot:
1038	Pattern[0]['Offset'][0] = 0
1039	newPlot = True
1040	elif event.key == 's' and 'PWDR' in plottype:
1041	if G2frame.Contour:
1042	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1043	choice.sort()
1044	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1045	if dlg.ShowModal() == wx.ID_OK:
1046	sel = dlg.GetSelection()
1047	G2frame.ContourColor = choice[sel]
1048	else:
1049	G2frame.ContourColor = 'Paired'
1050	dlg.Destroy()
1051	elif G2frame.SinglePlot:
1052	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1053	if G2frame.plotStyle['sqrtPlot']:
1054	Pattern[0]['delOffset'] = .002
1055	Pattern[0]['refOffset'] = -1.0
1056	Pattern[0]['refDelt'] = .001
1057	else:
1058	Pattern[0]['delOffset'] = .02
1059	Pattern[0]['refOffset'] = -1.0
1060	Pattern[0]['refDelt'] = .01
1061	newPlot = True
1062	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1063	if G2frame.Contour:
1064	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1065	elif Pattern[0]['Offset'][0] < 100.:
1066	Pattern[0]['Offset'][0] += 1.
1067	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1068	if G2frame.Contour:
1069	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1070	elif Pattern[0]['Offset'][0] > 0.:
1071	Pattern[0]['Offset'][0] -= 1.
1072	elif event.key == 'l' and not G2frame.SinglePlot:
1073	Pattern[0]['Offset'][1] -= 1.
1074	elif event.key == 'r' and not G2frame.SinglePlot:
1075	Pattern[0]['Offset'][1] += 1.
1076	elif event.key == 'o' and not G2frame.SinglePlot:
1077	G2frame.Cmax = 1.0
1078	Pattern[0]['Offset'] = [0,0]
1079	elif event.key == 'c' and 'PWDR' in plottype:
1080	newPlot = True
1081	if not G2frame.Contour:
1082	G2frame.SinglePlot = False
1083	Pattern[0]['Offset'] = [0.,0.]
1084	else:
1085	G2frame.SinglePlot = True
1086	G2frame.Contour = not G2frame.Contour
1087	elif event.key == 'q':
1088	if 'PWDR' in plottype:
1089	newPlot = True
1090	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1091	G2frame.plotStyle['dPlot'] = False
1092	elif 'SASD' in plottype:
1093	newPlot = True
1094	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1095	elif event.key == 't' and 'PWDR' in plottype:
1096	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1097	G2frame.plotStyle['qPlot'] = False
1098	newPlot = True
1099	elif event.key == 'm':
1100	G2frame.plotStyle['sqrtPlot'] = False
1101	G2frame.SinglePlot = not G2frame.SinglePlot
1102	newPlot = True
1103	elif event.key in ['+','=']:
1104	if G2frame.PickId:
1105	G2frame.PickId = False
1106	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1107	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1108	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1109	'mitchell','sinc','lanczos']
1110	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1111	if dlg.ShowModal() == wx.ID_OK:
1112	sel = dlg.GetSelection()
1113	G2frame.Interpolate = choice[sel]
1114	else:
1115	G2frame.Interpolate = 'nearest'
1116	dlg.Destroy()
1117	else:
1118	# print 'no binding for key',event.key
1119	#GSASIIpath.IPyBreak()
1120	return
1121	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1122
1123	def OnMotion(event):
1124	xpos = event.xdata
1125	if xpos: #avoid out of frame mouse position
1126	ypos = event.ydata
1127	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1128	try:
1129	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1130	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1131	q = xpos
1132	dsp = 2.*np.pi/q
1133	try:
1134	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1135	except ValueError: #avoid bad value in asin beyond upper limit
1136	pass
1137	elif 'SASD' in plottype:
1138	q = xpos
1139	dsp = 2.*np.pi/q
1140	elif G2frame.plotStyle['dPlot']:
1141	dsp = xpos
1142	q = 2.*np.pi/dsp
1143	xpos = G2lat.Dsp2pos(Parms,xpos)
1144	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1145	xpos = X[xpos]
1146	dsp = G2lat.Pos2dsp(Parms,xpos)
1147	q = 2.*np.pi/dsp
1148	else:
1149	dsp = G2lat.Pos2dsp(Parms,xpos)
1150	q = 2.*np.pi/dsp
1151	if G2frame.Contour: #PWDR only
1152	if 'C' in Parms['Type'][0]:
1153	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1154	else:
1155	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1156	else:
1157	if 'C' in Parms['Type'][0]:
1158	if 'PWDR' in plottype:
1159	if G2frame.plotStyle['sqrtPlot']:
1160	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1161	else:
1162	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1163	elif 'SASD' in plottype:
1164	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1165	else:
1166	if G2frame.plotStyle['sqrtPlot']:
1167	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1168	else:
1169	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1170	if G2frame.itemPicked:
1171	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1172	if G2frame.PickId:
1173	found = []
1174	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1175	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1176	'PWDR' in pickIdText:
1177	indx = -1
1178	if pickIdText in ['Index Peak List','Unit Cells List',]:
1179	indx = -2
1180	if len(G2frame.HKL):
1181	view = Page.toolbar._views.forward()[0][:2]
1182	wid = view[1]-view[0]
1183	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1184	if len(found):
1185	if len(found[0]) > 6: #SS reflections
1186	h,k,l,m = found[0][:4]
1187	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1188	else:
1189	h,k,l = found[0][:3]
1190	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1191	else:
1192	Page.canvas.SetToolTipString('')
1193
1194	except TypeError:
1195	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1196
1197	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1198	olderr = np.seterr(invalid='ignore')
1199
1200	def OnPick(event):
1201	'''Respond to an item being picked. This usually means that the item
1202	will be dragged with the mouse.
1203	'''
1204	def OnDragMarker(event):
1205	'''Respond to dragging of a plot Marker
1206	'''
1207	Page.canvas.restore_region(savedplot)
1208	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1209	Page.figure.gca().draw_artist(G2frame.itemPicked)
1210	Page.canvas.blit(Page.figure.gca().bbox)
1211	def OnDragLine(event):
1212	'''Respond to dragging of a plot line
1213	'''
1214	Page.canvas.restore_region(savedplot)
1215	coords = G2frame.itemPicked.get_data()
1216	coords[0][0] = coords[0][1] = event.xdata
1217	coords = G2frame.itemPicked.set_data(coords)
1218	Page.figure.gca().draw_artist(G2frame.itemPicked)
1219	Page.canvas.blit(Page.figure.gca().bbox)
1220
1221	if G2frame.itemPicked is not None: return
1222	PatternId = G2frame.PatternId
1223	try:
1224	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1225	except TypeError:
1226	return
1227	PickId = G2frame.PickId
1228	pick = event.artist
1229	mouse = event.mouseevent
1230	xpos = pick.get_xdata()
1231	ypos = pick.get_ydata()
1232	ind = event.ind
1233	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1234	# convert from plot units
1235	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1236	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1237	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1238	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1239	if G2frame.plotStyle['sqrtPlot']:
1240	xy[1] = xy[1]**2
1241	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1242	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1243	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1244	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1245	data['peaks'].append(XY)
1246	data['sigDict'] = {} #now invalid
1247	G2pdG.UpdatePeakGrid(G2frame,data)
1248	PlotPatterns(G2frame,plotType=plottype)
1249	else: #picked a peak list line
1250	G2frame.itemPicked = pick
1251	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1252	if ind.all() != [0]: #picked a data point
1253	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1254	data = G2frame.PatternTree.GetItemPyData(LimitId)
1255	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1256	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1257	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1258	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1259	if G2frame.ifGetExclude:
1260	excl = [0,0]
1261	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1262	excl[1] = excl[0]+0.1
1263	data.append(excl)
1264	G2frame.ifGetExclude = False
1265	else:
1266	if mouse.button==1:
1267	data[1][0] = min(xy[0],data[1][1])
1268	if mouse.button==3:
1269	data[1][1] = max(xy[0],data[1][0])
1270	G2frame.PatternTree.SetItemPyData(LimitId,data)
1271	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1272	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1273	else: #picked a limit line
1274	# prepare to animate move of line
1275	G2frame.itemPicked = pick
1276	pick.set_linestyle(':') # set line as dotted
1277	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1278	Plot = Page.figure.gca()
1279	Page.canvas.draw() # refresh without dotted line & save bitmap
1280	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1281	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1282	pick.set_linestyle('--') # back to dashed
1283
1284	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1285	if ind.all() != [0]: #picked a data point
1286	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1287	data = G2frame.PatternTree.GetItemPyData(LimitId)
1288	if mouse.button==1:
1289	data[1][0] = min(xy[0],data[1][1])
1290	if mouse.button==3:
1291	data[1][1] = max(xy[0],data[1][0])
1292	G2frame.PatternTree.SetItemPyData(LimitId,data)
1293	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1294	else: #picked a limit line
1295	G2frame.itemPicked = pick
1296	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1297	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1298	):
1299	G2frame.itemPicked = pick
1300	pick = str(pick)
1301	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1302	# selected a fixed background point. Can move it or delete it.
1303	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1304	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1305	break
1306	# mode will be 'Add' or 'Move' or 'Del'
1307	if pick.get_marker() == 'D':
1308	# find the closest point
1309	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1310	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1311	G2frame.fixPtMarker = d2.index(min(d2))
1312	if mode == 'Move':
1313	# animate move of FixedBkg marker
1314	G2frame.itemPicked = pick
1315	pick.set_marker('\|') # change the point appearance
1316	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1317	Plot = Page.figure.gca()
1318	Page.canvas.draw() # refresh with changed point & save bitmap
1319	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1320	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1321	pick.set_marker('D') # put it back
1322	elif mode == 'Del':
1323	del backDict['FixedPoints'][G2frame.fixPtMarker]
1324	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1325	return
1326	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1327	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1328	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1329	if G2frame.cid is not None: # if there is a drag connection, delete it
1330	Page.canvas.mpl_disconnect(G2frame.cid)
1331	G2frame.cid = None
1332	PickId = G2frame.PickId # points to item in tree
1333	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1334	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1335	return
1336	# Background page, deal with fixed background points
1337	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1338	return
1339	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1340	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1341	try:
1342	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1343	except TypeError:
1344	return
1345	# unit conversions
1346	xy = [event.xdata,event.ydata]
1347	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1348	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1349	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1350	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1351	if G2frame.plotStyle['sqrtPlot']:
1352	xy[1] = xy[1]**2
1353	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1354	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1355	break
1356	if mode == 'Add':
1357	backDict['FixedPoints'].append(xy)
1358	Plot = Page.figure.gca()
1359	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1360	Page.canvas.draw()
1361	return
1362	elif G2frame.itemPicked is not None: # end of drag in move
1363	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1364	G2frame.itemPicked = None
1365	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1366	return
1367
1368	if G2frame.itemPicked is None: return
1369	if str(DifLine[0]) == str(G2frame.itemPicked):
1370	data = G2frame.PatternTree.GetItemPyData(PickId)
1371	ypos = event.ydata
1372	Pattern[0]['delOffset'] = -ypos/Ymax
1373	G2frame.itemPicked = None
1374	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1375	return
1376	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1377	xpos = event.xdata
1378	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1379	lines = []
1380	for line in G2frame.Lines:
1381	lines.append(line.get_xdata()[0])
1382	try:
1383	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1384	except ValueError:
1385	lineNo = -1
1386	if lineNo in [0,1] or lineNo in exclLines:
1387	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1388	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1389	id = lineNo/2+1
1390	id2 = lineNo%2
1391	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1392	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1393	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1394	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1395	else:
1396	limits[id][id2] = xpos
1397	if id > 1 and limits[id][0] > limits[id][1]:
1398	limits[id].reverse()
1399	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1400	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1401	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1402	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1403	elif lineNo > 1:
1404	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1405	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1406	if event.button == 3:
1407	del peaks['peaks'][lineNo-2]
1408	else:
1409	if G2frame.plotStyle['qPlot']:
1410	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1411	elif G2frame.plotStyle['dPlot']:
1412	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1413	else:
1414	peaks['peaks'][lineNo-2][0] = xpos
1415	peaks['sigDict'] = {} #no longer valid
1416	G2pdG.UpdatePeakGrid(G2frame,peaks)
1417	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1418	lines = []
1419	for line in G2frame.Lines:
1420	lines.append(line.get_xdata()[0])
1421	try:
1422	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1423	except ValueError:
1424	lineNo = -1
1425	if lineNo in [0,1]:
1426	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1427	data = G2frame.PatternTree.GetItemPyData(LimitId)
1428	data[1][lineNo] = xpos
1429	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1430	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1431	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1432	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1433	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1434	# GSASIIpath.IPyBreak()
1435	if Id:
1436	Phases = G2frame.PatternTree.GetItemPyData(Id)
1437	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1438	if 'line' not in pick: #avoid data points, etc.
1439	data = G2frame.PatternTree.GetItemPyData(PatternId)
1440	num = Phases.keys().index(pick)
1441	if num:
1442	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1443	else: #1st row of refl ticks
1444	data[0]['refOffset'] = event.ydata
1445	PlotPatterns(G2frame,plotType=plottype)
1446	G2frame.itemPicked = None
1447
1448	# beginning PlotPatterns execution
1449	try:
1450	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1451	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1452	Plot = Page.figure.gca() #get previous powder plot & get limits
1453	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1454	Page.figure.clf()
1455	Plot = Page.figure.gca() #get a fresh plot after clf()
1456	except ValueError:
1457	if plottype == 'SASD':
1458	G2frame.logPlot = True
1459	G2frame.ErrorBars = True
1460	newPlot = True
1461	G2frame.Cmax = 1.0
1462	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1463	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1464	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1465	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1466	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1467	Page.canvas.mpl_connect('pick_event', OnPick)
1468	Page.canvas.mpl_connect('button_release_event', OnRelease)
1469	Page.canvas.mpl_connect('button_press_event',OnPress)
1470	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1471	Page.SetFocus()
1472	G2frame.G2plotNB.status.DestroyChildren()
1473	if G2frame.Contour:
1474	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1475	'i: interpolation method','s: color scheme','c: contour off')
1476	else:
1477	if G2frame.logPlot:
1478	if 'PWDR' in plottype:
1479	if G2frame.SinglePlot:
1480	Page.Choice = (' key press','n: log(I) off',
1481	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1482	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1483	else:
1484	Page.Choice = (' key press','n: log(I) off',
1485	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1486	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1487	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1488	elif 'SASD' in plottype:
1489	if G2frame.SinglePlot:
1490	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1491	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1492	else:
1493	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1494	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1495	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1496	else:
1497	if 'PWDR' in plottype:
1498	if G2frame.SinglePlot:
1499	Page.Choice = (' key press',
1500	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1501	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1502	'w: toggle divide by sig','+: no selection')
1503	else:
1504	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1505	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1506	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1507	'w: toggle divide by sig','+: no selection')
1508	elif 'SASD' in plottype:
1509	if G2frame.SinglePlot:
1510	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1511	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1512	else:
1513	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1514	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1515	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1516	G2frame.cid = None
1517	Page.keyPress = OnPlotKeyPress
1518	PickId = G2frame.PickId
1519	PatternId = G2frame.PatternId
1520	colors=['b','g','r','c','m','k']
1521	Lines = []
1522	exclLines = []
1523	if G2frame.SinglePlot and PatternId:
1524	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1525	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1526	PlotList = [Pattern,]
1527	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1528	G2frame.PatternId, 'Instrument Parameters'))
1529	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1530	ParmList = [Parms,]
1531	SampleList = [Sample,]
1532	Title = Pattern[-1]
1533	else:
1534	Title = os.path.split(G2frame.GSASprojectfile)[1]
1535	PlotList = []
1536	ParmList = []
1537	SampleList = []
1538	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1539	while item:
1540	if plottype in G2frame.PatternTree.GetItemText(item):
1541	Pattern = G2frame.PatternTree.GetItemPyData(item)
1542	if len(Pattern) < 3: # put name on end if needed
1543	Pattern.append(G2frame.PatternTree.GetItemText(item))
1544	if 'Offset' not in Pattern[0]: #plot offset data
1545	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1546	PlotList.append(Pattern)
1547	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1548	item,'Instrument Parameters'))[0])
1549	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1550	item, 'Sample Parameters')))
1551	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1552	lenX = 0
1553	Ymax = None
1554	for Pattern in PlotList:
1555	xye = Pattern[1]
1556	if xye[1] is None: continue
1557	if Ymax is None: Ymax = max(xye[1])
1558	Ymax = max(Ymax,max(xye[1]))
1559	if Ymax is None: return # nothing to plot
1560	offsetX = Pattern[0]['Offset'][1]
1561	offsetY = Pattern[0]['Offset'][0]
1562	if G2frame.logPlot:
1563	Title = 'log('+Title+')'
1564	Plot.set_title(Title)
1565	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1566	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1567	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1568	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1569	else:
1570	if 'C' in ParmList[0]['Type'][0]:
1571	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1572	else:
1573	if G2frame.Contour:
1574	Plot.set_xlabel(r'Channel no.',fontsize=16)
1575	else:
1576	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1577	if G2frame.Weight:
1578	if 'PWDR' in plottype:
1579	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1580	elif 'SASD' in plottype:
1581	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1582	else:
1583	if 'C' in ParmList[0]['Type'][0]:
1584	if 'PWDR' in plottype:
1585	if G2frame.plotStyle['sqrtPlot']:
1586	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1587	else:
1588	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1589	elif 'SASD' in plottype:
1590	if G2frame.sqPlot:
1591	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1592	else:
1593	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1594	else:
1595	if G2frame.plotStyle['sqrtPlot']:
1596	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1597	else:
1598	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1599	if G2frame.Contour:
1600	ContourZ = []
1601	ContourY = []
1602	Nseq = 0
1603	for N,Pattern in enumerate(PlotList):
1604	Parms = ParmList[N]
1605	Sample = SampleList[N]
1606	if 'C' in Parms['Type'][0]:
1607	wave = G2mth.getWave(Parms)
1608	else:
1609	difC = Parms['difC'][1]
1610	ifpicked = False
1611	LimitId = 0
1612	if Pattern[1] is None: continue # skip over uncomputed simulations
1613	xye = ma.array(ma.getdata(Pattern[1]))
1614	Zero = Parms.get('Zero',[0.,0.])[1]
1615	if PickId:
1616	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1617	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1618	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1619	excls = limits[2:]
1620	for excl in excls:
1621	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1622	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1623	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1624	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1625	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1626	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1627	X = G2lat.Pos2dsp(Parms,xye[0])
1628	else:
1629	X = xye[0]
1630	if not lenX:
1631	lenX = len(X)
1632	if 'PWDR' in plottype:
1633	if G2frame.plotStyle['sqrtPlot']:
1634	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1635	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1636	np.seterr(invalid=olderr['invalid'])
1637	else:
1638	Y = xye[1]+offsetYNYmax/100.0
1639	elif 'SASD' in plottype:
1640	B = xye[5]
1641	if G2frame.sqPlot:
1642	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1643	else:
1644	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1645	if LimitId and ifpicked:
1646	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1647	lims = limits[1]
1648	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1649	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1650	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1651	lims = G2lat.Pos2dsp(Parms,lims)
1652	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1653	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1654	for i,item in enumerate(limits[2:]):
1655	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1656	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1657	exclLines += [2i+2,2i+3]
1658	if G2frame.Contour:
1659	if lenX == len(X):
1660	ContourY.append(N)
1661	ContourZ.append(Y)
1662	if 'C' in ParmList[0]['Type'][0]:
1663	ContourX = X
1664	else: #'T'OF
1665	ContourX = range(lenX)
1666	Nseq += 1
1667	Plot.set_ylabel('Data sequence',fontsize=12)
1668	else:
1669	if 'SASD' in plottype and G2frame.logPlot:
1670	X = (1.01)(offsetXN)
1671	else:
1672	X += offsetX.005N
1673	Xum = ma.getdata(X)
1674	DifLine = ['']
1675	if ifpicked:
1676	if G2frame.plotStyle['sqrtPlot']:
1677	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1678	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1679	np.seterr(invalid=olderr['invalid'])
1680	else:
1681	Z = xye[3]+offsetYNYmax/100.0
1682	if 'PWDR' in plottype:
1683	if G2frame.plotStyle['sqrtPlot']:
1684	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1685	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1686	np.seterr(invalid=olderr['invalid'])
1687	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1688	else:
1689	W = xye[4]+offsetYNYmax/100.0
1690	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1691	elif 'SASD' in plottype:
1692	if G2frame.sqPlot:
1693	W = xye[4]X*4
1694	Z = xye[3]X*4
1695	B = BX*4
1696	else:
1697	W = xye[4]
1698	if G2frame.SubBack:
1699	YB = Y-B
1700	ZB = Z
1701	else:
1702	YB = Y
1703	ZB = Z+B
1704	Plot.set_yscale("log",nonposy='mask')
1705	if np.any(W>0.):
1706	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1707	else:
1708	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1709	if G2frame.logPlot:
1710	if 'PWDR' in plottype:
1711	Plot.set_yscale("log",nonposy='mask')
1712	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1713	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1714	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1715	elif 'SASD' in plottype:
1716	Plot.set_xscale("log",nonposx='mask')
1717	Ibeg = np.searchsorted(X,limits[1][0])
1718	Ifin = np.searchsorted(X,limits[1][1])
1719	if G2frame.Weight:
1720	Plot.set_yscale("linear")
1721	DS = (YB-ZB)*np.sqrt(xye[2])
1722	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1723	Plot.axhline(0.,color=wx.BLACK)
1724	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1725	else:
1726	Plot.set_yscale("log",nonposy='mask')
1727	if G2frame.ErrorBars:
1728	if G2frame.sqPlot:
1729	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1730	ecolor=colors[N%6],picker=3.,clip_on=False)
1731	else:
1732	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1733	ecolor=colors[N%6],picker=3.,clip_on=False)
1734	else:
1735	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1736	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1737	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1738	elif G2frame.Weight and 'PWDR' in plottype:
1739	DY = xye[1]*np.sqrt(xye[2])
1740	Ymax = max(DY)
1741	DZ = xye[3]*np.sqrt(xye[2])
1742	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1743	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1744	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1745	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1746	Plot.axhline(0.,color=wx.BLACK)
1747	else:
1748	if G2frame.SubBack:
1749	if 'PWDR' in plottype:
1750	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1751	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1752	else:
1753	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1754	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1755	else:
1756	if 'PWDR' in plottype:
1757	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1758	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1759	else:
1760	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1761	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1762	if 'PWDR' in plottype:
1763	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1764	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1765	Plot.axhline(0.,color=wx.BLACK)
1766	Page.canvas.SetToolTipString('')
1767	if PickId:
1768	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1769	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1770	Page.canvas.SetToolTipString(tip)
1771	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1772	for item in data['peaks']:
1773	if G2frame.plotStyle['qPlot']:
1774	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1775	elif G2frame.plotStyle['dPlot']:
1776	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1777	else:
1778	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1779	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1780	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1781	Page.canvas.SetToolTipString(tip)
1782	data = G2frame.LimitsTable.GetData()
1783
1784	else: #not picked
1785	if G2frame.logPlot:
1786	if 'PWDR' in plottype:
1787	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1788	elif 'SASD' in plottype:
1789	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1790	else:
1791	if 'PWDR' in plottype:
1792	Plot.plot(X,Y,colors[N%6],picker=False)
1793	elif 'SASD' in plottype:
1794	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1795	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1796
1797	if G2frame.logPlot and 'PWDR' in plottype:
1798	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1799	if PickId and not G2frame.Contour:
1800	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1801	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1802	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1803	if not len(peaks): return # are there any peaks?
1804	for peak in peaks[0]:
1805	if peak[2]:
1806	if G2frame.plotStyle['qPlot']:
1807	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1808	if G2frame.plotStyle['dPlot']:
1809	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1810	else:
1811	Plot.axvline(peak[0],color='b')
1812	for hkl in G2frame.HKL:
1813	clr = 'r'
1814	if len(hkl) > 6 and hkl[3]:
1815	clr = 'g'
1816	if G2frame.plotStyle['qPlot']:
1817	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1818	if G2frame.plotStyle['dPlot']:
1819	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1820	else:
1821	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1822	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1823	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1824	refColors=['b','r','c','g','m','k']
1825	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1826	for pId,phase in enumerate(Phases):
1827	peaks = Phases[phase].get('RefList',[])
1828	if not len(peaks):
1829	continue
1830	if Phases[phase].get('Super',False):
1831	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1832	else:
1833	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1834	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1835	if G2frame.plotStyle['qPlot']:
1836	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1837	elif G2frame.plotStyle['dPlot']:
1838	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1839	else:
1840	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1841	if len(Phases):
1842	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1843	if handles:
1844	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1845
1846	if G2frame.Contour:
1847	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1848	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1849	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1850	Page.figure.colorbar(Img)
1851	else:
1852	G2frame.Lines = Lines
1853	if G2frame.PatternTree.GetItemText(PickId) == 'Background':
1854	# plot fixed background points
1855	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1856	try:
1857	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1858	except TypeError:
1859	Parms = None
1860	for x,y in backDict.get('FixedPoints',[]):
1861	# "normal" intensity modes only!
1862	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1863	break
1864	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1865	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1866	elif G2frame.plotStyle['sqrtPlot']:
1867	y = math.sqrt(y)
1868	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1869	if Parms:
1870	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1871	else:
1872	break
1873	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1874	if Parms:
1875	x = G2lat.Dsp2pos(Parms,x)
1876	else:
1877	break
1878	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1879	if not newPlot:
1880	Page.toolbar.push_current()
1881	Plot.set_xlim(G2frame.xylim[0])
1882	Plot.set_ylim(G2frame.xylim[1])
1883	# xylim = []
1884	Page.toolbar.push_current()
1885	Page.toolbar.draw()
1886	else:
1887	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1888	Page.canvas.draw()
1889	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1890	# and sqrt(-ve) in np.where usage
1891	# G2frame.Pwdr = True
1892
1893	################################################################################
1894	##### PlotDeltSig
1895	################################################################################
1896
1897	def PlotDeltSig(G2frame,kind):
1898	'needs a doc string'
1899	try:
1900	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1901	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1902	Page.figure.clf()
1903	Plot = Page.figure.gca() #get a fresh plot after clf()
1904	except ValueError:
1905	newPlot = True
1906	G2frame.Cmax = 1.0
1907	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1908	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1909	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1910	Page.Choice = None
1911	PatternId = G2frame.PatternId
1912	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1913	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1914	wtFactor = Pattern[0]['wtFactor']
1915	if kind == 'PWDR':
1916	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1917	xye = np.array(Pattern[1])
1918	xmin = np.searchsorted(xye[0],limits[0])
1919	xmax = np.searchsorted(xye[0],limits[1])
1920	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1921	elif kind == 'HKLF':
1922	refl = Pattern[1]['RefList']
1923	im = 0
1924	if Pattern[1]['Super']:
1925	im = 1
1926	DS = []
1927	for ref in refl:
1928	if ref[6+im] > 0.:
1929	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1930	Page.SetFocus()
1931	G2frame.G2plotNB.status.DestroyChildren()
1932	DS.sort()
1933	EDS = np.zeros_like(DS)
1934	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1935	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1936	T = np.sqrt(np.log(1.0/DX**2))
1937	top = 2.515517+0.802853T+0.010328T**2
1938	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1939	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1940	low1 = np.searchsorted(EDS,-1.)
1941	hi1 = np.searchsorted(EDS,1.)
1942	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1943	frac = 100.*(hi1-low1)/len(DS)
1944	G2frame.G2plotNB.status.SetStatusText( \
1945	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1946	Plot.set_title('Normal probability for '+Pattern[-1])
1947	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1948	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1949	Plot.plot(EDS,DS,'r+',label='result')
1950	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1951	Plot.legend(loc='upper left')
1952	np.seterr(invalid='warn')
1953	Page.canvas.draw()
1954
1955	################################################################################
1956	##### PlotISFG
1957	################################################################################
1958
1959	def PlotISFG(G2frame,newPlot=False,type=''):
1960	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1961	or multiple plots with waterfall and contour plots as options
1962	'''
1963	if not type:
1964	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1965	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1966	return
1967	superMinusOne = unichr(0xaf)+unichr(0xb9)
1968
1969	def OnPlotKeyPress(event):
1970	newPlot = False
1971	if event.key == 'u':
1972	if G2frame.Contour:
1973	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1974	elif Pattern[0]['Offset'][0] < 100.:
1975	Pattern[0]['Offset'][0] += 1.
1976	elif event.key == 'd':
1977	if G2frame.Contour:
1978	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1979	elif Pattern[0]['Offset'][0] > 0.:
1980	Pattern[0]['Offset'][0] -= 1.
1981	elif event.key == 'l':
1982	Pattern[0]['Offset'][1] -= 1.
1983	elif event.key == 'r':
1984	Pattern[0]['Offset'][1] += 1.
1985	elif event.key == 'o':
1986	Pattern[0]['Offset'] = [0,0]
1987	elif event.key == 'c':
1988	newPlot = True
1989	G2frame.Contour = not G2frame.Contour
1990	if not G2frame.Contour:
1991	G2frame.SinglePlot = False
1992	Pattern[0]['Offset'] = [0.,0.]
1993	elif event.key == 's':
1994	if G2frame.Contour:
1995	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1996	choice.sort()
1997	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1998	if dlg.ShowModal() == wx.ID_OK:
1999	sel = dlg.GetSelection()
2000	G2frame.ContourColor = choice[sel]
2001	else:
2002	G2frame.ContourColor = 'Paired'
2003	dlg.Destroy()
2004	else:
2005	G2frame.SinglePlot = not G2frame.SinglePlot
2006	elif event.key == 'i': #for smoothing contour plot
2007	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2008	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2009	'mitchell','sinc','lanczos']
2010	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2011	if dlg.ShowModal() == wx.ID_OK:
2012	sel = dlg.GetSelection()
2013	G2frame.Interpolate = choice[sel]
2014	else:
2015	G2frame.Interpolate = 'nearest'
2016	dlg.Destroy()
2017	elif event.key == 't' and not G2frame.Contour:
2018	G2frame.Legend = not G2frame.Legend
2019	PlotISFG(G2frame,newPlot=newPlot,type=type)
2020
2021	def OnKeyBox(event):
2022	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2023	event.key = cb.GetValue()[0]
2024	cb.SetValue(' key press')
2025	wx.CallAfter(OnPlotKeyPress,event)
2026	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2027
2028	def OnMotion(event):
2029	xpos = event.xdata
2030	if xpos: #avoid out of frame mouse position
2031	ypos = event.ydata
2032	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2033	try:
2034	if G2frame.Contour:
2035	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2036	else:
2037	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2038	except TypeError:
2039	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2040
2041	xylim = []
2042	try:
2043	plotNum = G2frame.G2plotNB.plotList.index(type)
2044	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2045	if not newPlot:
2046	Plot = Page.figure.gca() #get previous plot & get limits
2047	xylim = Plot.get_xlim(),Plot.get_ylim()
2048	Page.figure.clf()
2049	Plot = Page.figure.gca()
2050	except ValueError:
2051	newPlot = True
2052	G2frame.Cmax = 1.0
2053	Plot = G2frame.G2plotNB.addMpl(type).gca()
2054	plotNum = G2frame.G2plotNB.plotList.index(type)
2055	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2056	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2057	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2058
2059	Page.SetFocus()
2060	G2frame.G2plotNB.status.DestroyChildren()
2061	if G2frame.Contour:
2062	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2063	'i: interpolation method','s: color scheme','c: contour off')
2064	else:
2065	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2066	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2067	Page.keyPress = OnPlotKeyPress
2068	PatternId = G2frame.PatternId
2069	PickId = G2frame.PickId
2070	Plot.set_title(type)
2071	if type == 'G(R)':
2072	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2073	else:
2074	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2075	Plot.set_ylabel(r''+type,fontsize=14)
2076	colors=['b','g','r','c','m','k']
2077	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2078	Pattern = []
2079	if G2frame.SinglePlot:
2080	name = G2frame.PatternTree.GetItemText(PatternId)
2081	name = type+name[4:]
2082	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2083	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2084	if Pattern:
2085	Pattern.append(name)
2086	PlotList = [Pattern,]
2087	else:
2088	PlotList = []
2089	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2090	while item:
2091	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2092	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2093	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2094	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2095	if Pattern:
2096	Pattern.append(name)
2097	PlotList.append(Pattern)
2098	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2099	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2100	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2101	Xb = [0.,10.]
2102	Yb = [0.,-40.np.pinumbDen]
2103	Ymax = 0.01
2104	lenX = 0
2105	for Pattern in PlotList:
2106	try:
2107	xye = Pattern[1]
2108	except IndexError:
2109	return
2110	Ymax = max(Ymax,max(xye[1]))
2111	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2112	if G2frame.Contour:
2113	ContourZ = []
2114	ContourY = []
2115	Nseq = 0
2116	for N,Pattern in enumerate(PlotList):
2117	xye = Pattern[1]
2118	if PickId:
2119	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2120	X = xye[0]
2121	if not lenX:
2122	lenX = len(X)
2123	Y = xye[1]+offset*N
2124	if G2frame.Contour:
2125	if lenX == len(X):
2126	ContourY.append(N)
2127	ContourZ.append(Y)
2128	ContourX = X
2129	Nseq += 1
2130	Plot.set_ylabel('Data sequence',fontsize=12)
2131	else:
2132	X = xye[0]+Pattern[0]['Offset'][1].005N
2133	if ifpicked:
2134	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2135	Page.canvas.SetToolTipString('')
2136	else:
2137	if G2frame.Legend:
2138	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2139	else:
2140	Plot.plot(X,Y,colors[N%6],picker=False)
2141	if type == 'G(R)':
2142	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2143	elif type == 'F(Q)':
2144	Plot.axhline(0.,color=wx.BLACK)
2145	elif type == 'S(Q)':
2146	Plot.axhline(1.,color=wx.BLACK)
2147	if G2frame.Contour:
2148	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2149	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2150	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2151	Page.figure.colorbar(Img)
2152	elif G2frame.Legend:
2153	Plot.legend(loc='best')
2154	if not newPlot:
2155	Page.toolbar.push_current()
2156	Plot.set_xlim(xylim[0])
2157	Plot.set_ylim(xylim[1])
2158	xylim = []
2159	Page.toolbar.push_current()
2160	Page.toolbar.draw()
2161	else:
2162	Page.canvas.draw()
2163
2164	################################################################################
2165	##### PlotCalib
2166	################################################################################
2167
2168	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2169	'''plot of CW or TOF peak calibration
2170	'''
2171	def OnMotion(event):
2172	xpos = event.xdata
2173	if xpos: #avoid out of frame mouse position
2174	ypos = event.ydata
2175	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2176	try:
2177	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2178	except TypeError:
2179	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2180	found = []
2181	wid = 1
2182	view = Page.toolbar._views.forward()
2183	if view:
2184	view = view[0][:2]
2185	wid = view[1]-view[0]
2186	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2187	if len(found):
2188	pos = found[0][1]
2189	if 'C' in Inst['Type'][0]:
2190	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2191	else:
2192	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2193	else:
2194	Page.canvas.SetToolTipString('')
2195
2196	Title = 'Position calibration'
2197	try:
2198	plotNum = G2frame.G2plotNB.plotList.index(Title)
2199	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2200	if not newPlot:
2201	Plot = Page.figure.gca()
2202	xylim = Plot.get_xlim(),Plot.get_ylim()
2203	Page.figure.clf()
2204	Plot = Page.figure.gca()
2205	except ValueError:
2206	newPlot = True
2207	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2208	plotNum = G2frame.G2plotNB.plotList.index(Title)
2209	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2210	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2211
2212	Page.Choice = None
2213	Page.SetFocus()
2214	G2frame.G2plotNB.status.DestroyChildren()
2215	Plot.set_title(Title)
2216	Plot.set_xlabel(r'd-spacing',fontsize=14)
2217	if 'C' in Inst['Type'][0]:
2218	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2219	else:
2220	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2221	for ixy,xyw in enumerate(XY):
2222	if len(xyw) > 2:
2223	X,Y,W = xyw
2224	else:
2225	X,Y = xyw
2226	W = 0.
2227	Yc = G2lat.Dsp2pos(Inst,X)
2228	if 'C' in Inst['Type'][0]:
2229	Y = Y-Yc
2230	E = Sigs[ixy]
2231	bin = W/2.
2232	else:
2233	Y = (Y-Yc)/Yc
2234	E = Sigs[ixy]/Yc
2235	bin = W/(2.*Yc)
2236	if E:
2237	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2238	if ixy:
2239	Plot.plot(X,Y,'kx',picker=3)
2240	else:
2241	Plot.plot(X,Y,'kx',label='peak')
2242	if W:
2243	if ixy:
2244	Plot.plot(X,bin,'b+')
2245	else:
2246	Plot.plot(X,bin,'b+',label='bin width')
2247	Plot.plot(X,-bin,'b+')
2248	Plot.axhline(0.,color='r',linestyle='--')
2249	Plot.legend(loc='best')
2250	if not newPlot:
2251	Page.toolbar.push_current()
2252	Plot.set_xlim(xylim[0])
2253	Plot.set_ylim(xylim[1])
2254	# xylim = []
2255	Page.toolbar.push_current()
2256	Page.toolbar.draw()
2257	else:
2258	Page.canvas.draw()
2259
2260	################################################################################
2261	##### PlotXY
2262	################################################################################
2263
2264	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2265	'''simple plot of xy data, used for diagnostic purposes
2266	'''
2267	def OnMotion(event):
2268	xpos = event.xdata
2269	if xpos: #avoid out of frame mouse position
2270	ypos = event.ydata
2271	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2272	try:
2273	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2274	except TypeError:
2275	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2276
2277	try:
2278	plotNum = G2frame.G2plotNB.plotList.index(Title)
2279	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2280	if not newPlot:
2281	Plot = Page.figure.gca()
2282	xylim = Plot.get_xlim(),Plot.get_ylim()
2283	Page.figure.clf()
2284	Plot = Page.figure.gca()
2285	except ValueError:
2286	newPlot = True
2287	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2288	plotNum = G2frame.G2plotNB.plotList.index(Title)
2289	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2290	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2291
2292	Page.Choice = None
2293	Page.SetFocus()
2294	G2frame.G2plotNB.status.DestroyChildren()
2295	Plot.set_title(Title)
2296	if labelX:
2297	Plot.set_xlabel(r''+labelX,fontsize=14)
2298	else:
2299	Plot.set_xlabel(r'X',fontsize=14)
2300	if labelY:
2301	Plot.set_ylabel(r''+labelY,fontsize=14)
2302	else:
2303	Plot.set_ylabel(r'Y',fontsize=14)
2304	colors=['b','g','r','c','m','k']
2305	for ixy,xy in enumerate(XY):
2306	X,Y = xy
2307	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2308	if len(XY2):
2309	for ixy,xy in enumerate(XY2):
2310	X,Y = xy
2311	Plot.plot(X,Y,colors[ixy%6],picker=False)
2312	if not newPlot:
2313	Page.toolbar.push_current()
2314	Plot.set_xlim(xylim[0])
2315	Plot.set_ylim(xylim[1])
2316	xylim = []
2317	Page.toolbar.push_current()
2318	Page.toolbar.draw()
2319	else:
2320	Page.canvas.draw()
2321
2322	################################################################################
2323	##### PlotStrain
2324	################################################################################
2325
2326	def PlotStrain(G2frame,data,newPlot=False):
2327	'''plot of strain data, used for diagnostic purposes
2328	'''
2329	def OnMotion(event):
2330	xpos = event.xdata
2331	if xpos: #avoid out of frame mouse position
2332	ypos = event.ydata
2333	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2334	try:
2335	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2336	except TypeError:
2337	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2338
2339	try:
2340	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2341	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2342	if not newPlot:
2343	Plot = Page.figure.gca()
2344	xylim = Plot.get_xlim(),Plot.get_ylim()
2345	Page.figure.clf()
2346	Plot = Page.figure.gca()
2347	except ValueError:
2348	newPlot = True
2349	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2350	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2351	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2352	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2353
2354	Page.Choice = None
2355	Page.SetFocus()
2356	G2frame.G2plotNB.status.DestroyChildren()
2357	Plot.set_title('Strain')
2358	Plot.set_ylabel(r'd-spacing',fontsize=14)
2359	Plot.set_xlabel(r'Azimuth',fontsize=14)
2360	colors=['b','g','r','c','m','k']
2361	for N,item in enumerate(data['d-zero']):
2362	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2363	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2364	Y,X = np.array(item['ImtaCalc'])
2365	Plot.plot(X,Y,colors[N%6],picker=False)
2366	if not newPlot:
2367	Page.toolbar.push_current()
2368	Plot.set_xlim(xylim[0])
2369	Plot.set_ylim(xylim[1])
2370	xylim = []
2371	Page.toolbar.push_current()
2372	Page.toolbar.draw()
2373	else:
2374	Page.canvas.draw()
2375
2376	################################################################################
2377	##### PlotSASDSizeDist
2378	################################################################################
2379
2380	def PlotSASDSizeDist(G2frame):
2381
2382	def OnPageChanged(event):
2383	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2384	if 'Powder' in PlotText:
2385	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2386	elif 'Size' in PlotText:
2387	PlotSASDSizeDist(G2frame)
2388
2389	def OnMotion(event):
2390	xpos = event.xdata
2391	if xpos: #avoid out of frame mouse position
2392	ypos = event.ydata
2393	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2394	try:
2395	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2396	except TypeError:
2397	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2398
2399	try:
2400	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2401	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2402	Page.figure.clf()
2403	Plot = Page.figure.gca() #get a fresh plot after clf()
2404	except ValueError:
2405	newPlot = True
2406	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2407	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2408	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2409	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2410	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2411	Page.Choice = None
2412	Page.SetFocus()
2413	PatternId = G2frame.PatternId
2414	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2415	Bins,Dbins,BinMag = data['Size']['Distribution']
2416	Plot.set_title('Size Distribution')
2417	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2418	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2419	if data['Size']['logBins']:
2420	Plot.set_xscale("log",nonposy='mask')
2421	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2422	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2423	if 'Size Calc' in data:
2424	Rbins,Dist = data['Size Calc']
2425	for i in range(len(Rbins)):
2426	if len(Rbins[i]):
2427	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2428	Page.canvas.draw()
2429
2430	################################################################################
2431	##### PlotPowderLines
2432	################################################################################
2433
2434	def PlotPowderLines(G2frame):
2435	''' plotting of powder lines (i.e. no powder pattern) as sticks
2436	'''
2437
2438	def OnMotion(event):
2439	xpos = event.xdata
2440	if xpos: #avoid out of frame mouse position
2441	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2442	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2443	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2444	found = []
2445	if len(G2frame.HKL):
2446	view = Page.toolbar._views.forward()[0][:2]
2447	wid = view[1]-view[0]
2448	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2449	if len(found):
2450	h,k,l = found[0][:3]
2451	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2452	else:
2453	Page.canvas.SetToolTipString('')
2454
2455	try:
2456	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2457	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2458	Page.figure.clf()
2459	Plot = Page.figure.gca()
2460	except ValueError:
2461	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2462	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2463	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2464	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2465
2466	Page.Choice = None
2467	Page.SetFocus()
2468	Plot.set_title('Powder Pattern Lines')
2469	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2470	PickId = G2frame.PickId
2471	PatternId = G2frame.PatternId
2472	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2473	for peak in peaks:
2474	Plot.axvline(peak[0],color='b')
2475	for hkl in G2frame.HKL:
2476	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2477	xmin = peaks[0][0]
2478	xmax = peaks[-1][0]
2479	delt = xmax-xmin
2480	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2481	Plot.set_xlim(xlim)
2482	Page.canvas.draw()
2483	Page.toolbar.push_current()
2484
2485	################################################################################
2486	##### PlotPeakWidths
2487	################################################################################
2488
2489	def PlotPeakWidths(G2frame):
2490	''' Plotting of instrument broadening terms as function of 2-theta
2491	Seen when "Instrument Parameters" chosen from powder pattern data tree
2492	'''
2493	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2494	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2495	# 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.)
2496	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2497	PatternId = G2frame.PatternId
2498	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2499	if limitID:
2500	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2501	else:
2502	return
2503	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2504	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2505	if 'C' in Parms['Type'][0]:
2506	lam = G2mth.getWave(Parms)
2507	else:
2508	difC = Parms['difC'][0]
2509	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2510	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2511	except TypeError:
2512	print "Your peak list needs reformatting...",
2513	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2514	G2frame.PatternTree.SelectItem(item)
2515	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2516	G2frame.PatternTree.SelectItem(item)
2517	print "done"
2518	return
2519	try:
2520	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2521	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2522	Page.figure.clf()
2523	Plot = Page.figure.gca()
2524	except ValueError:
2525	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2526	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2527	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2528	Page.Choice = None
2529	Page.SetFocus()
2530
2531	Page.canvas.SetToolTipString('')
2532	colors=['b','g','r','c','m','k']
2533	X = []
2534	Y = []
2535	Z = []
2536	W = []
2537	if 'C' in Parms['Type'][0]:
2538	Plot.set_title('Instrument and sample peak widths')
2539	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2540	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2541	try:
2542	Xmin,Xmax = limits[1]
2543	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2544	Q = 4.np.pinpsind(X/2.)/lam
2545	Z = np.ones_like(X)
2546	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2547	s = 1.17741np.sqrt(data[4])np.pi/18000.
2548	g = data[6]*np.pi/18000.
2549	G = G2pwd.getgamFW(g,s)
2550	Y = s/nptand(X/2.)
2551	Z = g/nptand(X/2.)
2552	W = G/nptand(X/2.)
2553	Plot.plot(Q,Y,color='r',label='Gaussian')
2554	Plot.plot(Q,Z,color='g',label='Lorentzian')
2555	Plot.plot(Q,W,color='b',label='G+L')
2556
2557	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2558	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2559	gf = fit[6]*np.pi/18000.
2560	Gf = G2pwd.getgamFW(gf,sf)
2561	Yf = sf/nptand(X/2.)
2562	Zf = gf/nptand(X/2.)
2563	Wf = Gf/nptand(X/2.)
2564	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2565	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2566	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2567
2568	X = []
2569	Y = []
2570	Z = []
2571	W = []
2572	V = []
2573	for peak in peaks:
2574	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2575	try:
2576	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2577	except ValueError:
2578	s = 0.01
2579	g = peak[6]*math.pi/18000.
2580	G = G2pwd.getgamFW(g,s)
2581	Y.append(s/tand(peak[0]/2.))
2582	Z.append(g/tand(peak[0]/2.))
2583	W.append(G/tand(peak[0]/2.))
2584	if len(peaks):
2585	Plot.plot(X,Y,'+',color='r',label='G peak')
2586	Plot.plot(X,Z,'+',color='g',label='L peak')
2587	Plot.plot(X,W,'+',color='b',label='G+L peak')
2588	Plot.legend(loc='best')
2589	Page.canvas.draw()
2590	except ValueError:
2591	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2592	'%.3f'%(2*theta)
2593	G2frame.G2plotNB.Delete('Peak Widths')
2594	else: #'T'OF
2595	Plot.set_title('Instrument and sample peak coefficients')
2596	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2597	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2598	Xmin,Xmax = limits[1]
2599	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2600	Z = np.ones_like(T)
2601	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2602	ds = T/difC
2603	Q = 2.*np.pi/ds
2604	A = data[4]
2605	B = data[6]
2606	S = 1.17741*np.sqrt(data[8])/T
2607	G = data[10]/T
2608	Plot.plot(Q,A,color='r',label='Alpha')
2609	Plot.plot(Q,B,color='g',label='Beta')
2610	Plot.plot(Q,S,color='b',label='Gaussian')
2611	Plot.plot(Q,G,color='m',label='Lorentzian')
2612
2613	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2614	ds = T/difC
2615	Q = 2.*np.pi/ds
2616	Af = fit[4]
2617	Bf = fit[6]
2618	Sf = 1.17741*np.sqrt(fit[8])/T
2619	Gf = fit[10]/T
2620	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2621	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2622	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2623	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2624
2625	T = []
2626	A = []
2627	B = []
2628	S = []
2629	G = []
2630	W = []
2631	Q = []
2632	V = []
2633	for peak in peaks:
2634	T.append(peak[0])
2635	A.append(peak[4])
2636	B.append(peak[6])
2637	Q.append(2.np.pidifC/peak[0])
2638	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2639	G.append(peak[10]/peak[0])
2640
2641
2642	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2643	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2644	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2645	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2646	Plot.legend(loc='best')
2647	Page.canvas.draw()
2648
2649
2650	################################################################################
2651	##### PlotSizeStrainPO
2652	################################################################################
2653
2654	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2655	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2656	'''
2657
2658	PatternId = G2frame.PatternId
2659	generalData = data['General']
2660	SGData = generalData['SGData']
2661	SGLaue = SGData['SGLaue']
2662	if Start: #initialize the spherical harmonics qlmn arrays
2663	ptx.pyqlmninit()
2664	Start = False
2665	# MuStrKeys = G2spc.MustrainNames(SGData)
2666	cell = generalData['Cell'][1:]
2667	A,B = G2lat.cell2AB(cell[:6])
2668	Vol = cell[6]
2669	useList = data['Histograms']
2670	phase = generalData['Name']
2671	plotType = generalData['Data plot type']
2672	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2673	for ptype in plotDict:
2674	G2frame.G2plotNB.Delete(ptype)
2675	if plotType in ['None'] or not useList:
2676	return
2677	if hist == '':
2678	hist = useList.keys()[0]
2679	numPlots = len(useList)
2680
2681	try:
2682	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2683	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2684	Page.figure.clf()
2685	Plot = Page.figure.gca()
2686	if not Page.IsShown():
2687	Page.Show()
2688	except ValueError:
2689	if plotType in ['Mustrain','Size']:
2690	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2691	else:
2692	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2693	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2694	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2695	Page.Choice = None
2696	G2frame.G2plotNB.status.SetStatusText('',1)
2697
2698	PHI = np.linspace(0.,360.,30,True)
2699	PSI = np.linspace(0.,180.,30,True)
2700	X = np.outer(npsind(PHI),npsind(PSI))
2701	Y = np.outer(npcosd(PHI),npsind(PSI))
2702	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2703	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2704	coeff = useList[hist][plotDict[plotType]]
2705	except KeyError:
2706	return
2707	if plotType in ['Mustrain','Size']:
2708	if coeff[0] == 'isotropic':
2709	X *= coeff[1][0]
2710	Y *= coeff[1][0]
2711	Z *= coeff[1][0]
2712	elif coeff[0] == 'uniaxial':
2713
2714	def uniaxCalc(xyz,iso,aniso,axes):
2715	Z = np.array(axes)
2716	cp = abs(np.dot(xyz,Z))
2717	sp = np.sqrt(1.-cp**2)
2718	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2719	return R*xyz
2720
2721	iso,aniso = coeff[1][:2]
2722	axes = np.inner(A,np.array(coeff[3]))
2723	axes /= nl.norm(axes)
2724	Shkl = np.array(coeff[1])
2725	XYZ = np.dstack((X,Y,Z))
2726	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2727	X,Y,Z = np.dsplit(XYZ,3)
2728	X = X[:,:,0]
2729	Y = Y[:,:,0]
2730	Z = Z[:,:,0]
2731
2732	elif coeff[0] == 'ellipsoidal':
2733
2734	def ellipseCalc(xyz,E,R):
2735	XYZ = xyz*E.T
2736	return np.inner(XYZ.T,R)
2737
2738	S6 = coeff[4]
2739	Sij = G2lat.U6toUij(S6)
2740	E,R = nl.eigh(Sij)
2741	XYZ = np.dstack((X,Y,Z))
2742	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2743	X,Y,Z = np.dsplit(XYZ,3)
2744	X = X[:,:,0]
2745	Y = Y[:,:,0]
2746	Z = Z[:,:,0]
2747
2748	elif coeff[0] == 'generalized':
2749
2750	def genMustrain(xyz,SGData,A,Shkl):
2751	uvw = np.inner(A.T,xyz)
2752	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2753	Sum = np.sum(np.multiply(Shkl,Strm))
2754	Sum = np.where(Sum > 0.01,Sum,0.01)
2755	Sum = np.sqrt(Sum)
2756	return Sum*xyz
2757
2758	Shkl = np.array(coeff[4])
2759	if np.any(Shkl):
2760	XYZ = np.dstack((X,Y,Z))
2761	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2762	X,Y,Z = np.dsplit(XYZ,3)
2763	X = X[:,:,0]
2764	Y = Y[:,:,0]
2765	Z = Z[:,:,0]
2766
2767	if np.any(X) and np.any(Y) and np.any(Z):
2768	errFlags = np.seterr(all='ignore')
2769	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2770	np.seterr(all='ignore')
2771	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2772	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2773	Plot.set_xlim3d(XYZlim)
2774	Plot.set_ylim3d(XYZlim)
2775	Plot.set_zlim3d(XYZlim)
2776	Plot.set_aspect('equal')
2777	if plotType == 'Size':
2778	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2779	Plot.set_xlabel(r'X, $\mu$m')
2780	Plot.set_ylabel(r'Y, $\mu$m')
2781	Plot.set_zlabel(r'Z, $\mu$m')
2782	else:
2783	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2784	Plot.set_xlabel(r'X, $\mu$strain')
2785	Plot.set_ylabel(r'Y, $\mu$strain')
2786	Plot.set_zlabel(r'Z, $\mu$strain')
2787	else:
2788	h,k,l = generalData['POhkl']
2789	if coeff[0] == 'MD':
2790	print 'March-Dollase preferred orientation plot'
2791
2792	else:
2793	PH = np.array(generalData['POhkl'])
2794	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2795	SHCoef = {}
2796	for item in coeff[5]:
2797	L,N = eval(item.strip('C'))
2798	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2799	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2800	X = np.linspace(0,90.0,26)
2801	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2802	Plot.plot(X,Y,color='k',label=str(PH))
2803	Plot.legend(loc='best')
2804	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2805	Plot.set_xlabel(r'$\psi$',fontsize=16)
2806	Plot.set_ylabel('MRD',fontsize=14)
2807	Page.canvas.draw()
2808
2809	################################################################################
2810	##### PlotTexture
2811	################################################################################
2812
2813	def PlotTexture(G2frame,data,Start=False):
2814	'''Pole figure, inverse pole figure plotting.
2815	dict generalData contains all phase info needed which is in data
2816	'''
2817
2818	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2819	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2820	PatternId = G2frame.PatternId
2821	generalData = data['General']
2822	SGData = generalData['SGData']
2823	pName = generalData['Name']
2824	textureData = generalData['SH Texture']
2825	G2frame.G2plotNB.Delete('Texture')
2826	if not textureData['Order']:
2827	return #no plot!!
2828	SHData = generalData['SH Texture']
2829	SHCoef = SHData['SH Coeff'][1]
2830	cell = generalData['Cell'][1:7]
2831	Amat,Bmat = G2lat.cell2AB(cell)
2832	sq2 = 1.0/math.sqrt(2.0)
2833
2834	def rp2xyz(r,p):
2835	z = npcosd(r)
2836	xy = np.sqrt(1.-z**2)
2837	return xynpsind(p),xynpcosd(p),z
2838
2839	def OnMotion(event):
2840	SHData = data['General']['SH Texture']
2841	if event.xdata and event.ydata: #avoid out of frame errors
2842	xpos = event.xdata
2843	ypos = event.ydata
2844	if 'Inverse' in SHData['PlotType']:
2845	r = xpos2+ypos2
2846	if r <= 1.0:
2847	if 'equal' in G2frame.Projection:
2848	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2849	else:
2850	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2851	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2852	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2853	y,x,z = list(xyz/np.max(np.abs(xyz)))
2854
2855	G2frame.G2plotNB.status.SetFields(['',
2856	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2857
2858	elif 'Axial' in SHData['PlotType']:
2859	pass
2860
2861	else: #ordinary pole figure
2862	z = xpos2+ypos2
2863	if z <= 1.0:
2864	z = np.sqrt(z)
2865	if 'equal' in G2frame.Projection:
2866	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2867	else:
2868	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2869	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2870	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2871
2872	try:
2873	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2874	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2875	Page.figure.clf()
2876	Plot = Page.figure.gca()
2877	if not Page.IsShown():
2878	Page.Show()
2879	except ValueError:
2880	if '3D' in SHData['PlotType']:
2881	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2882	else:
2883	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2884	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2885	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2886	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2887
2888	Page.Choice = None
2889	Page.SetFocus()
2890	G2frame.G2plotNB.status.SetFields(['',''])
2891	PH = np.array(SHData['PFhkl'])
2892	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2893	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2894	if not np.any(ODFln):
2895	return
2896	PX = np.array(SHData['PFxyz'])
2897	gam = atan2d(PX[0],PX[1])
2898	xy = math.sqrt(PX[0]2+PX[1]2)
2899	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2900	psi = asind(xy/xyz)
2901	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2902	if 'Axial' in SHData['PlotType']:
2903	X = np.linspace(0,90.0,26)
2904	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2905	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2906	Plot.legend(loc='best')
2907	h,k,l = SHData['PFhkl']
2908	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2909	Plot.set_xlabel(r'$\psi$',fontsize=16)
2910	Plot.set_ylabel('MRD',fontsize=14)
2911
2912	else:
2913	npts = 201
2914	if 'Inverse' in SHData['PlotType']:
2915	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2916	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2917	if 'equal' in G2frame.Projection:
2918	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2919	else:
2920	R = np.where(R <= 1.,2.*npatand(R),0.0)
2921	Z = np.zeros_like(R)
2922	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2923	Z = np.reshape(Z,(npts,npts))
2924	try:
2925	CS = Plot.contour(Y,X,Z,aspect='equal')
2926	Plot.clabel(CS,fontsize=9,inline=1)
2927	except ValueError:
2928	pass
2929	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2930	Page.figure.colorbar(Img)
2931	x,y,z = SHData['PFxyz']
2932	Plot.axis('off')
2933	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2934	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2935
2936	elif '3D' in SHData['PlotType']:
2937	PSI,GAM = np.mgrid[0:31,0:31]
2938	PSI = PSI.flatten()*6.
2939	GAM = GAM.flatten()*12.
2940	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2941	GAM = np.linspace(0.,360.,31,True)
2942	PSI = np.linspace(0.,180.,31,True)
2943	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2944	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2945	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2946	h,k,l = SHData['PFhkl']
2947
2948	if np.any(X) and np.any(Y) and np.any(Z):
2949	errFlags = np.seterr(all='ignore')
2950	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2951	np.seterr(all='ignore')
2952	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2953	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2954	Plot.set_xlim3d(XYZlim)
2955	Plot.set_ylim3d(XYZlim)
2956	Plot.set_zlim3d(XYZlim)
2957	Plot.set_aspect('equal')
2958	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
2959	Plot.set_xlabel(r'X, MRD')
2960	Plot.set_ylabel(r'Y, MRD')
2961	Plot.set_zlabel(r'Z, MRD')
2962	else:
2963	PFproj = textureData.get('PFproj','XY')
2964	PRrev = textureData.get('PFrev',False)
2965	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2966	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2967	if 'equal' in G2frame.Projection:
2968	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2969	else:
2970	R = np.where(R <= 1.,2.*npatand(R),0.0)
2971	Z = np.zeros_like(R)
2972	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2973	Z = np.reshape(Z,(npts,npts))
2974	try:
2975	CS = Plot.contour(Y,X,Z,aspect='equal')
2976	Plot.clabel(CS,fontsize=9,inline=1)
2977	except ValueError:
2978	pass
2979	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2980	Page.figure.colorbar(Img)
2981	h,k,l = SHData['PFhkl']
2982	Plot.axis('off')
2983	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
2984	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2985	Page.canvas.draw()
2986
2987	################################################################################
2988	##### Plot Modulation
2989	################################################################################
2990
2991	def ModulationPlot(G2frame,data,atom,ax,off=0):
2992	global Off,Atom,Ax
2993	Off = off
2994	Atom = atom
2995	Ax = ax
2996	def OnMotion(event):
2997	xpos = event.xdata
2998	if xpos: #avoid out of frame mouse position
2999	ypos = event.ydata
3000	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3001	try:
3002	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f'%(xpos,GkDelta+Ax,ypos),1)
3003	except TypeError:
3004	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3005
3006	def OnPlotKeyPress(event):
3007	global Off,Atom,Ax
3008	newPlot = False
3009	if event.key == '0':
3010	Off = 0
3011	elif event.key in ['+','=']:
3012	Off += 1
3013	elif event.key == '-':
3014	Off -= 1
3015	elif event.key in ['l','r',] and mapData['Flip']:
3016	roll = 1
3017	if event.key == 'l':
3018	roll = -1
3019	rho = Map['rho']
3020	Map['rho'] = np.roll(rho,roll,axis=3)
3021	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3022
3023	try:
3024	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3025	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3026	Page.figure.clf()
3027	Plot = Page.figure.gca()
3028	if not Page.IsShown():
3029	Page.Show()
3030	except ValueError:
3031	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3032	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3033	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3034	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3035	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3036
3037	Page.SetFocus()
3038	General = data['General']
3039	cx,ct,cs,cia = General['AtomPtrs']
3040	mapData = General['Map']
3041	if mapData['Flip']:
3042	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3043	else:
3044	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3045	Page.keyPress = OnPlotKeyPress
3046	Map = General['4DmapData']
3047	MapType = Map['MapType']
3048	rhoSize = np.array(Map['rho'].shape)
3049	atxyz = np.array(atom[cx:cx+3])
3050	waveType = atom[-1]['SS1']['waveType']
3051	Spos = atom[-1]['SS1']['Spos']
3052	tau = np.linspace(0.,2.,101)
3053	wave = np.zeros((3,101))
3054	if len(Spos):
3055	scof = []
3056	ccof = []
3057	for i,spos in enumerate(Spos):
3058	if waveType in ['Sawtooth','ZigZag'] and not i:
3059	Toff = spos[0][0]
3060	slopes = np.array(spos[0][1:])
3061	if waveType == 'Sawtooth':
3062	wave = G2mth.posSawtooth(tau,Toff,slopes)
3063	elif waveType == 'ZigZag':
3064	wave = G2mth.posZigZag(tau,Toff,slopes)
3065	else:
3066	scof.append(spos[0][:3])
3067	ccof.append(spos[0][3:])
3068	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof),1) #hmm, why -1 work for Na2CO3?
3069	if mapData['Flip']:
3070	Title = 'Charge flip'
3071	else:
3072	Title = MapType
3073	Title += ' map for atom '+atom[0]+ \
3074	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3075	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
3076	ix += (rhoSize[:3]/2)
3077	ix = ix%rhoSize[:3]
3078	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3079	ix = rhoSize[:3]/2
3080	ib = 4
3081	if Ax == 'x':
3082	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3083	Plot.plot(tau,wave[0])
3084	elif Ax == 'y':
3085	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3086	Plot.plot(tau,wave[1])
3087	elif Ax == 'z':
3088	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3089	Plot.plot(tau,wave[2])
3090	Plot.set_title(Title)
3091	Plot.set_xlabel('t')
3092	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3093	Slab = np.hstack((slab,slab,slab))
3094	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
3095	Page.canvas.draw()
3096
3097	################################################################################
3098	##### PlotCovariance
3099	################################################################################
3100
3101	def PlotCovariance(G2frame,Data):
3102	'needs a doc string'
3103	if not Data:
3104	print 'No covariance matrix available'
3105	return
3106	varyList = Data['varyList']
3107	values = Data['variables']
3108	Xmax = len(varyList)
3109	covMatrix = Data['covMatrix']
3110	sig = np.sqrt(np.diag(covMatrix))
3111	xvar = np.outer(sig,np.ones_like(sig))
3112	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3113	title = ' for\n'+Data['title']
3114	newAtomDict = Data.get('newAtomDict',{})
3115	G2frame.G2plotNB.Delete('Covariance')
3116
3117
3118	def OnPlotKeyPress(event):
3119	newPlot = False
3120	if event.key == 's':
3121	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3122	choice.sort()
3123	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3124	if dlg.ShowModal() == wx.ID_OK:
3125	sel = dlg.GetSelection()
3126	G2frame.VcovColor = choice[sel]
3127	else:
3128	G2frame.VcovColor = 'RdYlGn'
3129	dlg.Destroy()
3130	PlotCovariance(G2frame,Data)
3131
3132	def OnMotion(event):
3133	if event.button:
3134	ytics = imgAx.get_yticks()
3135	ytics = np.where(ytics<len(varyList),ytics,-1)
3136	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3137	imgAx.set_yticklabels(ylabs)
3138	if event.xdata and event.ydata: #avoid out of frame errors
3139	xpos = int(event.xdata+.5)
3140	ypos = int(event.ydata+.5)
3141	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3142	if xpos == ypos:
3143	value = values[xpos]
3144	name = varyList[xpos]
3145	if varyList[xpos] in newAtomDict:
3146	name,value = newAtomDict[name]
3147	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3148	else:
3149	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3150	Page.canvas.SetToolTipString(msg)
3151	G2frame.G2plotNB.status.SetFields(['',msg])
3152
3153	try:
3154	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3155	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3156	Page.figure.clf()
3157	Plot = Page.figure.gca()
3158	if not Page.IsShown():
3159	Page.Show()
3160	except ValueError:
3161	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3162	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3163	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3164	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3165	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3166	Page.Choice = ['s: to change colors']
3167	Page.keyPress = OnPlotKeyPress
3168	Page.SetFocus()
3169	G2frame.G2plotNB.status.SetFields(['',''])
3170	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3171	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3172	vmin=-1.,vmax=1.)
3173	imgAx = Img.get_axes()
3174	ytics = imgAx.get_yticks()
3175	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3176	imgAx.set_yticklabels(ylabs)
3177	colorBar = Page.figure.colorbar(Img)
3178	Plot.set_title('V-Cov matrix'+title)
3179	Plot.set_xlabel('Variable number')
3180	Plot.set_ylabel('Variable name')
3181	Page.canvas.draw()
3182
3183	################################################################################
3184	##### PlotTorsion
3185	################################################################################
3186
3187	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3188	'needs a doc string'
3189
3190	global names
3191	names = Names
3192	sum = np.sum(Torsion)
3193	torsion = np.log(2*Torsion+1.)/sum
3194	tMin = np.min(torsion)
3195	tMax = np.max(torsion)
3196	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3197	X = np.linspace(0.,360.,num=45)
3198
3199	def OnPick(event):
3200	ind = event.ind[0]
3201	msg = 'atoms:'+names[ind]
3202	Page.canvas.SetToolTipString(msg)
3203	try:
3204	page = G2frame.dataDisplay.GetSelection()
3205	except:
3206	return
3207	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3208	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3209	torGrid.ClearSelection()
3210	for row in range(torGrid.GetNumberRows()):
3211	if names[ind] in torGrid.GetCellValue(row,0):
3212	torGrid.SelectRow(row)
3213	torGrid.ForceRefresh()
3214
3215	def OnMotion(event):
3216	if event.xdata and event.ydata: #avoid out of frame errors
3217	xpos = event.xdata
3218	ypos = event.ydata
3219	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3220	Page.canvas.SetToolTipString(msg)
3221
3222	try:
3223	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3224	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3225	Page.figure.clf()
3226	Plot = Page.figure.gca()
3227	if not Page.IsShown():
3228	Page.Show()
3229	except ValueError:
3230	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3231	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3232	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3233	Page.canvas.mpl_connect('pick_event', OnPick)
3234	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3235
3236	Page.SetFocus()
3237	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3238	Plot.plot(X,torsion,'b+')
3239	if len(Coeff):
3240	X2 = np.linspace(0.,360.,45)
3241	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3242	Plot.plot(X2,Y2,'r')
3243	if len(Angles):
3244	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3245	Plot.plot(Angles,Eval,'ro',picker=5)
3246	Plot.set_xlim((0.,360.))
3247	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3248	Plot.set_xlabel('angle',fontsize=16)
3249	Plot.set_ylabel('Energy',fontsize=16)
3250	Page.canvas.draw()
3251
3252	################################################################################
3253	##### PlotRama
3254	################################################################################
3255
3256	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3257	'needs a doc string'
3258
3259	global names
3260	names = Names
3261	rama = np.log(2*Rama+1.)
3262	ramaMax = np.max(rama)
3263	rama = np.reshape(rama,(45,45))
3264	global Phi,Psi
3265	Phi = []
3266	Psi = []
3267
3268	def OnPlotKeyPress(event):
3269	newPlot = False
3270	if event.key == 's':
3271	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3272	choice.sort()
3273	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3274	if dlg.ShowModal() == wx.ID_OK:
3275	sel = dlg.GetSelection()
3276	G2frame.RamaColor = choice[sel]
3277	else:
3278	G2frame.RamaColor = 'RdYlGn'
3279	dlg.Destroy()
3280	PlotRama(G2frame,phaseName,Rama)
3281
3282	def OnPick(event):
3283	ind = event.ind[0]
3284	msg = 'atoms:'+names[ind]
3285	Page.canvas.SetToolTipString(msg)
3286	try:
3287	page = G2frame.dataDisplay.GetSelection()
3288	except:
3289	return
3290	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3291	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3292	ramaGrid.ClearSelection()
3293	for row in range(ramaGrid.GetNumberRows()):
3294	if names[ind] in ramaGrid.GetCellValue(row,0):
3295	ramaGrid.SelectRow(row)
3296	ramaGrid.ForceRefresh()
3297
3298	def OnMotion(event):
3299	if event.xdata and event.ydata: #avoid out of frame errors
3300	xpos = event.xdata
3301	ypos = event.ydata
3302	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3303	Page.canvas.SetToolTipString(msg)
3304
3305	try:
3306	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3307	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3308	Page.figure.clf()
3309	Plot = Page.figure.gca()
3310	if not Page.IsShown():
3311	Page.Show()
3312	except ValueError:
3313	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3314	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3315	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3316	Page.canvas.mpl_connect('pick_event', OnPick)
3317	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3318	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3319
3320	Page.Choice = ['s: to change colors']
3321	Page.keyPress = OnPlotKeyPress
3322	Page.SetFocus()
3323	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3324	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3325	if RamaName == 'All' or '-1' in RamaName:
3326	if len(Coeff):
3327	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3328	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3329	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3330	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3331	extent=[-180,180,-180,180],origin='lower')
3332	if len(PhiPsi):
3333	Phi,Psi = PhiPsi.T
3334	Phi = np.where(Phi>180.,Phi-360.,Phi)
3335	Psi = np.where(Psi>180.,Psi-360.,Psi)
3336	Plot.plot(Phi,Psi,'ro',picker=5)
3337	Plot.set_xlim((-180.,180.))
3338	Plot.set_ylim((-180.,180.))
3339	else:
3340	if len(Coeff):
3341	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3342	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3343	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3344	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3345	extent=[0,360,0,360],origin='lower')
3346	if len(PhiPsi):
3347	Phi,Psi = PhiPsi.T
3348	Plot.plot(Phi,Psi,'ro',picker=5)
3349	Plot.set_xlim((0.,360.))
3350	Plot.set_ylim((0.,360.))
3351	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3352	Plot.set_xlabel(r'$\phi$',fontsize=16)
3353	Plot.set_ylabel(r'$\psi$',fontsize=16)
3354	colorBar = Page.figure.colorbar(Img)
3355	Page.canvas.draw()
3356
3357
3358	################################################################################
3359	##### PlotSeq
3360	################################################################################
3361	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3362	'''Plot a result from a sequential refinement
3363
3364	:param wx.Frame G2frame: The main GSAS-II tree "window"
3365	:param list ColumnList: list of int values corresponding to columns
3366	selected as y values
3367	:param function TableGet: a function that takes a column number
3368	as argument and returns the column label, the values and there ESDs (or None)
3369	:param function SelectX: a function that returns a selected column
3370	number (or None) as the X-axis selection
3371	'''
3372	global Title,xLabel,yLabel
3373	xLabel = yLabel = Title = ''
3374	def OnMotion(event):
3375	if event.xdata and event.ydata: #avoid out of frame errors
3376	xpos = event.xdata
3377	ypos = event.ydata
3378	msg = '%5.3f %.6g'%(xpos,ypos)
3379	Page.canvas.SetToolTipString(msg)
3380
3381	def OnKeyPress(event):
3382	global Title,xLabel,yLabel
3383	if event.key == 's':
3384	G2frame.seqXaxis = G2frame.seqXselect()
3385	Draw()
3386	elif event.key == 't':
3387	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3388	[Title,xLabel,yLabel])
3389	if dlg.Show():
3390	Title,xLabel,yLabel = dlg.GetValues()
3391	dlg.Destroy()
3392	Draw()
3393	elif event.key == 'l':
3394	G2frame.seqLines = not G2frame.seqLines
3395	wx.CallAfter(Draw)
3396
3397	def Draw():
3398	global Title,xLabel,yLabel
3399	Page.SetFocus()
3400	G2frame.G2plotNB.status.SetStatusText( \
3401	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3402	Plot.clear()
3403	if G2frame.seqXaxis is not None:
3404	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3405	else:
3406	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3407	xName = 'Data sequence number'
3408	for col in Page.seqYaxisList:
3409	name,Y,sig = Page.seqTableGet(col)
3410	# deal with missing (None) values
3411	Xnew = []
3412	Ynew = []
3413	Ysnew = []
3414	for i in range(len(X)):
3415	if X[i] is None or Y[i] is None: continue
3416	Xnew.append(X[i])
3417	Ynew.append(Y[i])
3418	if sig: Ysnew.append(sig[i])
3419	if Ysnew:
3420	if G2frame.seqReverse and not G2frame.seqXaxis:
3421	Ynew = Ynew[::-1]
3422	Ysnew = Ysnew[::-1]
3423	if G2frame.seqLines:
3424	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3425	else:
3426	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3427	else:
3428	if G2frame.seqReverse and not G2frame.seqXaxis:
3429	Ynew = Ynew[::-1]
3430	Plot.plot(Xnew,Ynew)
3431	Plot.plot(Xnew,Ynew,'o',label=name)
3432	if Page.fitvals: # TODO: deal with fitting of None values
3433	if G2frame.seqReverse and not G2frame.seqXaxis:
3434	Page.fitvals = Page.fitvals[::-1]
3435	Plot.plot(X,Page.fitvals,label='Fit')
3436
3437	Plot.legend(loc='best')
3438	if Title:
3439	Plot.set_title(Title)
3440	else:
3441	Plot.set_title('')
3442	if xLabel:
3443	Plot.set_xlabel(xLabel)
3444	else:
3445	Plot.set_xlabel(xName)
3446	if yLabel:
3447	Plot.set_ylabel(yLabel)
3448	else:
3449	Plot.set_ylabel('Parameter values')
3450	Page.canvas.draw()
3451
3452	G2frame.seqXselect = SelectX
3453	try:
3454	G2frame.seqXaxis
3455	except:
3456	G2frame.seqXaxis = None
3457
3458	if fitnum is None:
3459	label = 'Sequential refinement'
3460	else:
3461	label = 'Parametric fit #'+str(fitnum+1)
3462	try:
3463	plotNum = G2frame.G2plotNB.plotList.index(label)
3464	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3465	Page.figure.clf()
3466	Plot = Page.figure.gca()
3467	if not Page.IsShown():
3468	Page.Show()
3469	except ValueError:
3470	Plot = G2frame.G2plotNB.addMpl(label).gca()
3471	plotNum = G2frame.G2plotNB.plotList.index(label)
3472	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3473	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3474	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3475	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3476	Page.keyPress = OnKeyPress
3477	Page.seqYaxisList = ColumnList
3478	Page.seqTableGet = TableGet
3479	Page.fitvals = fitvals
3480
3481	Draw()
3482	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3483
3484	################################################################################
3485	##### PlotExposedImage & PlotImage
3486	################################################################################
3487
3488	def PlotExposedImage(G2frame,newPlot=False,event=None):
3489	'''General access module for 2D image plotting
3490	'''
3491	plotNo = G2frame.G2plotNB.nb.GetSelection()
3492	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3493	PlotImage(G2frame,newPlot,event,newImage=True)
3494	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3495	PlotIntegration(G2frame,newPlot,event)
3496
3497	def OnStartMask(G2frame):
3498	'''Initiate the start of a Frame or Polygon map
3499
3500	:param wx.Frame G2frame: The main GSAS-II tree "window"
3501	:param str eventkey: a single letter ('f' or 'p') that
3502	determines what type of mask is created.
3503	'''
3504	Masks = G2frame.PatternTree.GetItemPyData(
3505	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3506	if G2frame.MaskKey == 'f':
3507	Masks['Frames'] = []
3508	elif G2frame.MaskKey == 'p':
3509	Masks['Polygons'].append([])
3510	elif G2frame.MaskKey == 's':
3511	Masks['Points'].append([])
3512	elif G2frame.MaskKey == 'a':
3513	Masks['Arcs'].append([])
3514	elif G2frame.MaskKey == 'r':
3515	Masks['Rings'].append([])
3516	G2imG.UpdateMasks(G2frame,Masks)
3517	PlotImage(G2frame,newImage=True)
3518
3519	def OnStartNewDzero(G2frame):
3520	'''Initiate the start of adding a new d-zero to a strain data set
3521
3522	:param wx.Frame G2frame: The main GSAS-II tree "window"
3523	:param str eventkey: a single letter ('a') that
3524	triggers the addition of a d-zero.
3525	'''
3526	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3527	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3528	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3529	return data
3530
3531	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3532	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3533	masks, etc.
3534	'''
3535	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3536	import numpy.ma as ma
3537	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3538	global Data,Masks,StrSta
3539	colors=['b','g','r','c','m','k']
3540	Data = G2frame.PatternTree.GetItemPyData(
3541	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3542	# patch
3543	if 'invert_x' not in Data:
3544	Data['invert_x'] = False
3545	Data['invert_y'] = True
3546	# end patch
3547	Masks = G2frame.PatternTree.GetItemPyData(
3548	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3549	try: #may be absent
3550	StrSta = G2frame.PatternTree.GetItemPyData(
3551	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3552	except TypeError: #is missing
3553	StrSta = {}
3554
3555	def OnImMotion(event):
3556	Page.canvas.SetToolTipString('')
3557	sizexy = Data['size']
3558	FlatBkg = Data.get('Flat Bkg',0.)
3559	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3560	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3561	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3562	item = G2frame.itemPicked
3563	pixelSize = Data['pixelSize']
3564	scalex = 1000./pixelSize[0]
3565	scaley = 1000./pixelSize[1]
3566	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3567	if 'Text' in str(item):
3568	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3569	else:
3570	xcent,ycent = Data['center']
3571	xpos = event.xdata-xcent
3572	ypos = event.ydata-ycent
3573	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3574	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3575	Page.canvas.SetToolTipString('%6d deg'%(azm))
3576	elif 'line1' in str(item) or 'line2' in str(item):
3577	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3578	else:
3579	xpos = event.xdata
3580	ypos = event.ydata
3581	xpix = xpos*scalex
3582	ypix = ypos*scaley
3583	Int = 0
3584	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3585	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3586	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3587	Q = 2.*math.pi/dsp
3588	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3589	if G2frame.MaskKey in ['p','f']:
3590	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3591	elif G2frame.StrainKey:
3592	fields[0] = 'd-zero pick active'
3593	G2frame.G2plotNB.status.SetFields(fields)
3594
3595	def OnImPlotKeyPress(event):
3596	try:
3597	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3598	except TypeError:
3599	return
3600	if PickName == 'Masks':
3601	if event.key in ['l','p','f','s','a','r']:
3602	G2frame.MaskKey = event.key
3603	OnStartMask(G2frame)
3604	PlotImage(G2frame,newPlot=False)
3605
3606	elif PickName == 'Stress/Strain':
3607	if event.key in ['a',]:
3608	G2frame.StrainKey = event.key
3609	StrSta = OnStartNewDzero(G2frame)
3610	PlotImage(G2frame,newPlot=False)
3611
3612	elif PickName == 'Image Controls':
3613	if event.key in ['c',]:
3614	Xpos = event.xdata
3615	if not Xpos: #got point out of frame
3616	return
3617	Ypos = event.ydata
3618	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3619	'Center change',style=wx.OK\|wx.CANCEL)
3620	try:
3621	if dlg.ShowModal() == wx.ID_OK:
3622	print 'move center to: ',Xpos,Ypos
3623	Data['center'] = [Xpos,Ypos]
3624	G2imG.UpdateImageControls(G2frame,Data,Masks)
3625	PlotImage(G2frame,newPlot=False)
3626	finally:
3627	dlg.Destroy()
3628	return
3629	elif event.key == 'l':
3630	G2frame.logPlot = not G2frame.logPlot
3631	elif event.key in ['x',]:
3632	Data['invert_x'] = not Data['invert_x']
3633	elif event.key in ['y',]:
3634	Data['invert_y'] = not Data['invert_y']
3635	PlotImage(G2frame,newPlot=True)
3636
3637	def OnKeyBox(event):
3638	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3639	event.key = cb.GetValue()[0]
3640	cb.SetValue(' key press')
3641	if event.key in ['l','s','a','r','p','x','y']:
3642	wx.CallAfter(OnImPlotKeyPress,event)
3643	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3644
3645	def OnImPick(event):
3646	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3647	return
3648	if G2frame.itemPicked is not None: return
3649	G2frame.itemPicked = event.artist
3650	G2frame.mousePicked = event.mouseevent
3651
3652	def OnImRelease(event):
3653	try:
3654	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3655	except TypeError:
3656	return
3657	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3658	return
3659	pixelSize = Data['pixelSize']
3660	FlatBkg = Data.get('Flat Bkg',0.)
3661	scalex = 1000./pixelSize[0]
3662	scaley = 1000./pixelSize[1]
3663	# pixLimit = Data['pixLimit'] #can be too tight
3664	pixLimit = 20 #this makes the search box 40x40 pixels
3665	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3666	Xpos = event.xdata
3667	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3668	return
3669	Ypos = event.ydata
3670	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3671	if event.button == 1:
3672	Xpix = Xpos*scalex
3673	Ypix = Ypos*scaley
3674	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3675	if I and J:
3676	xpos += .5 #shift to pixel center
3677	ypos += .5
3678	xpos /= scalex #convert to mm
3679	ypos /= scaley
3680	Data['ring'].append([xpos,ypos])
3681	elif event.button == 3:
3682	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3683	if G2img.ImageCalibrate(G2frame,Data):
3684	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3685	print 'Calibration successful'
3686	else:
3687	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3688	print 'Calibration failed'
3689	G2frame.ifGetRing = False
3690	G2imG.UpdateImageControls(G2frame,Data,Masks)
3691	return
3692	PlotImage(G2frame,newImage=False)
3693	return
3694	elif G2frame.MaskKey and PickName == 'Masks':
3695	Xpos,Ypos = [event.xdata,event.ydata]
3696	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3697	return
3698	if G2frame.MaskKey == 's' and event.button == 1:
3699	Masks['Points'][-1] = [Xpos,Ypos,1.]
3700	G2frame.MaskKey = ''
3701	elif G2frame.MaskKey == 'r' and event.button == 1:
3702	tth = G2img.GetTth(Xpos,Ypos,Data)
3703	Masks['Rings'][-1] = [tth,0.1]
3704	G2frame.MaskKey = ''
3705	elif G2frame.MaskKey == 'a' and event.button == 1:
3706	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3707	azm = int(azm)
3708	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3709	G2frame.MaskKey = ''
3710	elif G2frame.MaskKey =='p':
3711	polygon = Masks['Polygons'][-1]
3712	if len(polygon) > 2 and event.button == 3:
3713	x0,y0 = polygon[0]
3714	polygon.append([x0,y0])
3715	G2frame.MaskKey = ''
3716	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3717	else:
3718	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3719	polygon.append([Xpos,Ypos])
3720	elif G2frame.MaskKey =='f':
3721	frame = Masks['Frames']
3722	if len(frame) > 2 and event.button == 3:
3723	x0,y0 = frame[0]
3724	frame.append([x0,y0])
3725	G2frame.MaskKey = ''
3726	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3727	else:
3728	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3729	frame.append([Xpos,Ypos])
3730	G2imG.UpdateMasks(G2frame,Masks)
3731	PlotImage(G2frame,newImage=False)
3732	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3733	Xpos,Ypos = [event.xdata,event.ydata]
3734	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3735	return
3736	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3737	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3738	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3739	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3740	if not len(R):
3741	del StrSta['d-zero'][-1]
3742	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3743	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3744	G2frame.StrainKey = ''
3745	G2imG.UpdateStressStrain(G2frame,StrSta)
3746	PlotStrain(G2frame,StrSta)
3747	PlotImage(G2frame,newPlot=False)
3748	else:
3749	Xpos,Ypos = [event.xdata,event.ydata]
3750	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3751	return
3752	if G2frame.ifGetRing: #delete a calibration ring pick
3753	xypos = [Xpos,Ypos]
3754	rings = Data['ring']
3755	for ring in rings:
3756	if np.allclose(ring,xypos,.01,0):
3757	rings.remove(ring)
3758	else:
3759	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3760	itemPicked = str(G2frame.itemPicked)
3761	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3762	if 'line1' in itemPicked:
3763	Data['IOtth'][0] = max(tth,0.001)
3764	elif 'line2' in itemPicked:
3765	Data['IOtth'][1] = tth
3766	elif 'line3' in itemPicked:
3767	Data['LRazimuth'][0] = int(azm)
3768	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3769	Data['LRazimuth'][1] = int(azm)
3770
3771	Data['LRazimuth'][0] %= 360
3772	Data['LRazimuth'][1] %= 360
3773	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3774	Data['LRazimuth'][1] += 360
3775	if Data['fullIntegrate']:
3776	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3777
3778	if Data['IOtth'][0] > Data['IOtth'][1]:
3779	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3780
3781	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3782	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3783	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3784	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3785	elif 'Circle' in itemPicked and PickName == 'Masks':
3786	spots = Masks['Points']
3787	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3788	newPos = np.array([float(newPos[0]),float(newPos[1])])
3789	for spot in spots:
3790	if spot and np.allclose(np.array([spot[:2]]),newPos):
3791	spot[:2] = Xpos,Ypos
3792	G2imG.UpdateMasks(G2frame,Masks)
3793	elif 'Line2D' in itemPicked and PickName == 'Masks':
3794	Obj = G2frame.itemPicked.findobj()
3795	rings = Masks['Rings']
3796	arcs = Masks['Arcs']
3797	polygons = Masks['Polygons']
3798	frame = Masks['Frames']
3799	for ring in G2frame.ringList:
3800	if Obj == ring[0]:
3801	rN = ring[1]
3802	if ring[2] == 'o':
3803	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3804	else:
3805	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3806	for arc in G2frame.arcList:
3807	if Obj == arc[0]:
3808	aN = arc[1]
3809	if arc[2] == 'o':
3810	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3811	elif arc[2] == 'i':
3812	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3813	elif arc[2] == 'l':
3814	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3815	else:
3816	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3817	for poly in G2frame.polyList: #merging points problem here?
3818	if Obj == poly[0]:
3819	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3820	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3821	pN = poly[1]
3822	for i,xy in enumerate(polygons[pN]):
3823	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3824	if event.button == 1:
3825	polygons[pN][i] = Xpos,Ypos
3826	elif event.button == 3:
3827	polygons[pN].insert(i,[Xpos,Ypos])
3828	break
3829	if frame:
3830	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3831	for i,xy in enumerate(frame):
3832	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3833	if event.button == 1:
3834	frame[i] = Xpos,Ypos
3835	elif event.button == 3:
3836	frame.insert(i,[Xpos,Ypos])
3837	break
3838	G2imG.UpdateMasks(G2frame,Masks)
3839	# else: #keep for future debugging
3840	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3841	PlotImage(G2frame,newImage=True)
3842	G2frame.itemPicked = None
3843
3844	try:
3845	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3846	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3847	if not newPlot:
3848	Plot = Page.figure.gca() #get previous powder plot & get limits
3849	xylim = Plot.get_xlim(),Plot.get_ylim()
3850	if newImage:
3851	Page.figure.clf()
3852	Plot = Page.figure.gca() #get a fresh plot after clf()
3853	except ValueError:
3854	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3855	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3856	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3857	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3858	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3859	Page.canvas.mpl_connect('pick_event', OnImPick)
3860	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3861	xylim = []
3862	Page.Choice = None
3863	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3864	Page.SetFocus()
3865	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3866	G2frame.G2plotNB.status.DestroyChildren()
3867	if G2frame.logPlot:
3868	Title = 'log('+Title+')'
3869	Plot.set_title(Title)
3870	try:
3871	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3872	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3873	if G2frame.logPlot:
3874	Page.Choice[1] = 'l: log(I) off'
3875	Page.keyPress = OnImPlotKeyPress
3876	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3877	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3878	'p: polygon mask','f: frame mask',)
3879	if G2frame.logPlot:
3880	Page.Choice[1] = 'l: log(I) off'
3881	Page.keyPress = OnImPlotKeyPress
3882	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3883	Page.Choice = (' key press','a: add new ring',)
3884	Page.keyPress = OnImPlotKeyPress
3885	except TypeError:
3886	pass
3887	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3888	dark = Data.get('dark image',[0,''])
3889	if dark[0]:
3890	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3891	G2frame.root,dark[0]))[1]
3892	if imagefile != G2frame.oldImagefile:
3893	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3894	if not imagefile:
3895	G2frame.G2plotNB.Delete('2D Powder Image')
3896	return
3897	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3898	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3899	if dark[0]:
3900	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3901	G2frame.ImageZ += dark[1]*darkImg
3902	G2frame.oldImagefile = imagefile
3903
3904	imScale = 1
3905	if len(G2frame.ImageZ) > 1024:
3906	imScale = len(G2frame.ImageZ)/1024
3907	sizexy = Data['size']
3908	pixelSize = Data['pixelSize']
3909	scalex = 1000./pixelSize[0]
3910	scaley = 1000./pixelSize[1]
3911	Xmax = sizexy[0]*pixelSize[0]/1000.
3912	Ymax = sizexy[1]*pixelSize[1]/1000.
3913	xlim = (0,Xmax)
3914	ylim = (Ymax,0)
3915	Imin,Imax = Data['range'][1]
3916	acolor = mpl.cm.get_cmap(Data['color'])
3917	xcent,ycent = Data['center']
3918	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3919	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3920	#do threshold mask - "real" mask - others are just bondaries
3921	Zlim = Masks['Thresholds'][1]
3922	FlatBkg = Data.get('Flat Bkg',0.0)
3923	wx.BeginBusyCursor()
3924	try:
3925
3926	if newImage:
3927	Imin,Imax = Data['range'][1]
3928	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3929	MaskA = ma.getmaskarray(MA)
3930	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3931	AM = G2img.ImageCompress(MaskA,imScale)
3932	if G2frame.logPlot:
3933	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3934	A = np.where(A>0,np.log(A),0)
3935	AM = np.where(AM>0,np.log(AM),0)
3936	Imin,Imax = [np.amin(A),np.amax(A)]
3937	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3938	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3939	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3940	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3941
3942	Plot.plot(xcent,ycent,'x')
3943	#G2frame.PatternTree.GetItemText(item)
3944	if Data['showLines']:
3945	LRAzim = Data['LRazimuth'] #NB: integers
3946	Nazm = Data['outAzimuths']
3947	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3948	AzmthOff = Data['azmthOff']
3949	IOtth = Data['IOtth']
3950	wave = Data['wavelength']
3951	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3952	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3953	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3954	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3955	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3956	if ellI:
3957	xyI = []
3958	for azm in Azm:
3959	xy = G2img.GetDetectorXY(dspI,azm,Data)
3960	if np.any(xy):
3961	xyI.append(xy)
3962	if len(xyI):
3963	xyI = np.array(xyI)
3964	arcxI,arcyI = xyI.T
3965	Plot.plot(arcxI,arcyI,picker=3)
3966	if ellO:
3967	xyO = []
3968	for azm in Azm:
3969	xy = G2img.GetDetectorXY(dspO,azm,Data)
3970	if np.any(xy):
3971	xyO.append(xy)
3972	if len(xyO):
3973	xyO = np.array(xyO)
3974	arcxO,arcyO = xyO.T
3975	Plot.plot(arcxO,arcyO,picker=3)
3976	if ellO and ellI:
3977	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3978	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3979	for i in range(Nazm):
3980	cake = LRAzim[0]+i*delAzm-AzmthOff
3981	if Data['centerAzm']:
3982	cake += delAzm/2.
3983	ind = np.searchsorted(Azm,cake)
3984	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3985
3986	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3987	for xring,yring in Data['ring']:
3988	Plot.plot(xring,yring,'r+',picker=3)
3989	if Data['setRings']:
3990	N = 0
3991	for ring in Data['rings']:
3992	xring,yring = np.array(ring).T[:2]
3993	Plot.plot(xring,yring,'.',color=colors[N%6])
3994	N += 1
3995	for ellipse in Data['ellipses']: #what about hyperbola?
3996	cent,phi,[width,height],col = ellipse
3997	if width > 0: #ellipses
3998	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3999	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4000	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4001	for N,ring in enumerate(StrSta['d-zero']):
4002	xring,yring = ring['ImxyObs']
4003	Plot.plot(xring,yring,colors[N%6]+'.')
4004	#masks - mask lines numbered after integration limit lines
4005	spots = Masks['Points']
4006	rings = Masks['Rings']
4007	arcs = Masks['Arcs']
4008	polygons = Masks['Polygons']
4009	if 'Frames' not in Masks:
4010	Masks['Frames'] = []
4011	frame = Masks['Frames']
4012	for spot in spots:
4013	if spot:
4014	x,y,d = spot
4015	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4016	G2frame.ringList = []
4017	for iring,ring in enumerate(rings):
4018	if ring:
4019	tth,thick = ring
4020	wave = Data['wavelength']
4021	xy1 = []
4022	xy2 = []
4023	Azm = np.linspace(0,362,181)
4024	for azm in Azm:
4025	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4026	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4027	x1,y1 = np.array(xy1).T
4028	x2,y2 = np.array(xy2).T
4029	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4030	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4031	G2frame.arcList = []
4032	for iarc,arc in enumerate(arcs):
4033	if arc:
4034	tth,azm,thick = arc
4035	wave = Data['wavelength']
4036	xy1 = []
4037	xy2 = []
4038	aR = azm[0],azm[1],azm[1]-azm[0]
4039	if azm[1]-azm[0] > 180:
4040	aR[2] /= 2
4041	Azm = np.linspace(aR[0],aR[1],aR[2])
4042	for azm in Azm:
4043	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4044	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4045	x1,y1 = np.array(xy1).T
4046	x2,y2 = np.array(xy2).T
4047	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4048	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4049	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4050	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4051	G2frame.polyList = []
4052	for ipoly,polygon in enumerate(polygons):
4053	if polygon:
4054	x,y = np.hsplit(np.array(polygon),2)
4055	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4056	Plot.plot(x,y,'r')
4057	G2frame.frameList = []
4058	if frame:
4059	x,y = np.hsplit(np.array(frame),2)
4060	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4061	Plot.plot(x,y,'g')
4062	if newImage:
4063	colorBar = Page.figure.colorbar(Img)
4064	Plot.set_xlim(xlim)
4065	Plot.set_ylim(ylim)
4066	if Data['invert_x']:
4067	Plot.invert_xaxis()
4068	if Data['invert_y']:
4069	Plot.invert_yaxis()
4070	if not newPlot and xylim:
4071	Page.toolbar.push_current()
4072	Plot.set_xlim(xylim[0])
4073	Plot.set_ylim(xylim[1])
4074	xylim = []
4075	Page.toolbar.push_current()
4076	Page.toolbar.draw()
4077	# patch for wx 2.9 on Mac, to force a redraw
4078	i,j= wx.__version__.split('.')[0:2]
4079	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4080	Page.canvas.draw()
4081	else:
4082	Page.canvas.draw()
4083	finally:
4084	wx.EndBusyCursor()
4085
4086	################################################################################
4087	##### PlotIntegration
4088	################################################################################
4089
4090	def PlotIntegration(G2frame,newPlot=False,event=None):
4091	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4092	'''
4093
4094	def OnMotion(event):
4095	Page.canvas.SetToolTipString('')
4096	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4097	azm = event.ydata
4098	tth = event.xdata
4099	if azm and tth:
4100	G2frame.G2plotNB.status.SetFields(\
4101	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4102
4103	try:
4104	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4105	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4106	if not newPlot:
4107	Plot = Page.figure.gca() #get previous plot & get limits
4108	xylim = Plot.get_xlim(),Plot.get_ylim()
4109	Page.figure.clf()
4110	Plot = Page.figure.gca() #get a fresh plot after clf()
4111
4112	except ValueError:
4113	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4114	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4115	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4116	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4117	Page.views = False
4118	view = False
4119	Page.Choice = None
4120	if not event:
4121	Page.SetFocus()
4122
4123	Data = G2frame.PatternTree.GetItemPyData(
4124	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4125	image = G2frame.Integrate[0]
4126	xsc = G2frame.Integrate[1]
4127	ysc = G2frame.Integrate[2]
4128	Imin,Imax = Data['range'][1]
4129	acolor = mpl.cm.get_cmap(Data['color'])
4130	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4131	Plot.set_ylabel('azimuth',fontsize=12)
4132	Plot.set_xlabel('2-theta',fontsize=12)
4133	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4134	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4135	colorBar = Page.figure.colorbar(Img)
4136	# if Data['ellipses']:
4137	# for ellipse in Data['ellipses']:
4138	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4139	# tth,azm = G2img.GetTthAzm(x,y,Data)
4140	## azm = np.where(azm < 0.,azm+360,azm)
4141	# Plot.plot(tth,azm,'b,')
4142	if not newPlot:
4143	Page.toolbar.push_current()
4144	Plot.set_xlim(xylim[0])
4145	Plot.set_ylim(xylim[1])
4146	xylim = []
4147	Page.toolbar.push_current()
4148	Page.toolbar.draw()
4149	else:
4150	Page.canvas.draw()
4151
4152	################################################################################
4153	##### PlotTRImage
4154	################################################################################
4155
4156	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4157	'''a test plot routine - not normally used
4158	'''
4159
4160	def OnMotion(event):
4161	Page.canvas.SetToolTipString('')
4162	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4163	azm = event.xdata
4164	tth = event.ydata
4165	if azm and tth:
4166	G2frame.G2plotNB.status.SetFields(\
4167	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4168
4169	try:
4170	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4171	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4172	if not newPlot:
4173	Plot = Page.figure.gca() #get previous plot & get limits
4174	xylim = Plot.get_xlim(),Plot.get_ylim()
4175	Page.figure.clf()
4176	Plot = Page.figure.gca() #get a fresh plot after clf()
4177
4178	except ValueError:
4179	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4180	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4181	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4182	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4183	Page.views = False
4184	view = False
4185	Page.Choice = None
4186	Page.SetFocus()
4187
4188	Data = G2frame.PatternTree.GetItemPyData(
4189	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4190	Imin,Imax = Data['range'][1]
4191	step = (Imax-Imin)/5.
4192	V = np.arange(Imin,Imax,step)
4193	acolor = mpl.cm.get_cmap(Data['color'])
4194	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4195	Plot.set_xlabel('azimuth',fontsize=12)
4196	Plot.set_ylabel('2-theta',fontsize=12)
4197	Plot.contour(tax,tay,taz,V,cmap=acolor)
4198	if Data['showLines']:
4199	IOtth = Data['IOtth']
4200	if Data['fullIntegrate']:
4201	LRAzim = [-180,180]
4202	else:
4203	LRAzim = Data['LRazimuth'] #NB: integers
4204	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4205	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4206	if not Data['fullIntegrate']:
4207	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4208	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4209	if Data['setRings']:
4210	rings = np.concatenate((Data['rings']),axis=0)
4211	for xring,yring,dsp in rings:
4212	x,y = G2img.GetTthAzm(xring,yring,Data)
4213	Plot.plot(y,x,'r+')
4214	if Data['ellipses']:
4215	for ellipse in Data['ellipses']:
4216	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4217	x,y = np.hsplit(ring,2)
4218	tth,azm = G2img.GetTthAzm(x,y,Data)
4219	Plot.plot(azm,tth,'b,')
4220	if not newPlot:
4221	Page.toolbar.push_current()
4222	Plot.set_xlim(xylim[0])
4223	Plot.set_ylim(xylim[1])
4224	xylim = []
4225	Page.toolbar.push_current()
4226	Page.toolbar.draw()
4227	else:
4228	Page.canvas.draw()
4229
4230	################################################################################
4231	##### PlotStructure
4232	################################################################################
4233
4234	def PlotStructure(G2frame,data,firstCall=False):
4235	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4236	thermal motion ellipsoids and polyhedra
4237	'''
4238
4239	def FindPeaksBonds(XYZ):
4240	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4241	Bonds = [[] for x in XYZ]
4242	for i,xyz in enumerate(XYZ):
4243	Dx = XYZ-xyz
4244	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4245	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4246	for j in IndB[0]:
4247	Bonds[i].append(Dx[j]/2.)
4248	Bonds[j].append(-Dx[j]/2.)
4249	return Bonds
4250
4251	# PlotStructure initialization here
4252	ForthirdPI = 4.0*math.pi/3.0
4253	generalData = data['General']
4254	cell = generalData['Cell'][1:7]
4255	Vol = generalData['Cell'][7:8][0]
4256	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4257	Gmat,gmat = G2lat.cell2Gmat(cell)
4258	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4259	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4260	SGData = generalData['SGData']
4261	if generalData['Type'] in ['modulated','magnetic']:
4262	SSGData = generalData['SSGData']
4263	Mydir = generalData['Mydir']
4264	Super = generalData.get('Super',0)
4265	atomData = data['Atoms']
4266	mapPeaks = []
4267	drawingData = data['Drawing']
4268	if not drawingData:
4269	return #nothing setup, nothing to draw
4270	if 'Map Peaks' in data:
4271	mapPeaks = np.array(data['Map Peaks'])
4272	peakMax = 100.
4273	if len(mapPeaks):
4274	peakMax = np.max(mapPeaks.T[0])
4275	resRBData = data['RBModels'].get('Residue',[])
4276	vecRBData = data['RBModels'].get('Vector',[])
4277	rbAtmDict = {}
4278	for rbObj in resRBData+vecRBData:
4279	exclList = ['X' for i in range(len(rbObj['Ids']))]
4280	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4281	testRBObj = data.get('testRBObj',{})
4282	rbObj = testRBObj.get('rbObj',{})
4283	MCSA = data.get('MCSA',{})
4284	mcsaModels = MCSA.get('Models',[])
4285	if len(mcsaModels) > 1:
4286	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
4287	mcsaXYZ = []
4288	mcsaTypes = []
4289	neqv = 0
4290	for xyz,atyp in zip(XYZs,Types):
4291	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
4292	neqv = max(neqv,len(equiv))
4293	for item in equiv:
4294	mcsaXYZ.append(item[0])
4295	mcsaTypes.append(atyp)
4296	mcsaXYZ = np.array(mcsaXYZ)
4297	mcsaTypes = np.array(mcsaTypes)
4298	nuniq = mcsaXYZ.shape[0]/neqv
4299	mcsaXYZ = np.reshape(mcsaXYZ