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source: trunk/GSASIIplot.py @ 1519

Last change on this file since 1519 was 1519, checked in by vondreele, 8 years ago
fix TOF contour plot issues - log bins can't be directly plotted. Now shows "Channel no." for x-axis. Motion gives TOF, D & q correctly
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 211.3 KB

Line
1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2014-10-06 20:05:14 +0000 (Mon, 06 Oct 2014) $
9	# $Author: vondreele $
10	# $Revision: 1519 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1519 2014-10-06 20:05:14Z 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: 1519 $")
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 pytexture as ptx
40	from OpenGL.GL import *
41	from OpenGL.GLU import *
42	from OpenGL.GLE import *
43	import gltext
44	from matplotlib.backends.backend_wx import _load_bitmap
45	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
46	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
47
48	# useful degree trig functions
49	sind = lambda x: math.sin(x*math.pi/180.)
50	cosd = lambda x: math.cos(x*math.pi/180.)
51	tand = lambda x: math.tan(x*math.pi/180.)
52	asind = lambda x: 180.*math.asin(x)/math.pi
53	acosd = lambda x: 180.*math.acos(x)/math.pi
54	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
55	atand = lambda x: 180.*math.atan(x)/math.pi
56	# numpy versions
57	npsind = lambda x: np.sin(x*np.pi/180.)
58	npcosd = lambda x: np.cos(x*np.pi/180.)
59	nptand = lambda x: np.tan(x*np.pi/180.)
60	npacosd = lambda x: 180.*np.arccos(x)/np.pi
61	npasind = lambda x: 180.*np.arcsin(x)/np.pi
62	npatand = lambda x: 180.*np.arctan(x)/np.pi
63	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
64
65	class G2PlotMpl(wx.Panel):
66	'needs a doc string'
67	def __init__(self,parent,id=-1,dpi=None,**kwargs):
68	wx.Panel.__init__(self,parent,id=id,**kwargs)
69	mpl.rcParams['legend.fontsize'] = 10
70	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
71	self.canvas = Canvas(self,-1,self.figure)
72	self.toolbar = GSASIItoolbar(self.canvas)
73
74	self.toolbar.Realize()
75
76	sizer=wx.BoxSizer(wx.VERTICAL)
77	sizer.Add(self.canvas,1,wx.EXPAND)
78	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
79	self.SetSizer(sizer)
80
81	class G2PlotOgl(wx.Panel):
82	'needs a doc string'
83	def __init__(self,parent,id=-1,dpi=None,**kwargs):
84	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
85	if 'win' in sys.platform: #Windows (& Mac) already double buffered
86	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
87	else: #fix from Jim Hester for X systems
88	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
89	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
90	# create GL context for wx > 2.8
91	i,j= wx.__version__.split('.')[0:2]
92	if int(i)+int(j)/10. > 2.8:
93	self.context = wx.glcanvas.GLContext(self.canvas)
94	self.canvas.SetCurrent(self.context)
95	else:
96	self.context = None
97	self.camera = {}
98	sizer=wx.BoxSizer(wx.VERTICAL)
99	sizer.Add(self.canvas,1,wx.EXPAND)
100	self.SetSizer(sizer)
101
102	class G2Plot3D(wx.Panel):
103	'needs a doc string'
104	def __init__(self,parent,id=-1,dpi=None,**kwargs):
105	wx.Panel.__init__(self,parent,id=id,**kwargs)
106	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
107	self.canvas = Canvas(self,-1,self.figure)
108	self.toolbar = GSASIItoolbar(self.canvas)
109
110	self.toolbar.Realize()
111
112	sizer=wx.BoxSizer(wx.VERTICAL)
113	sizer.Add(self.canvas,1,wx.EXPAND)
114	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
115	self.SetSizer(sizer)
116
117	class G2PlotNoteBook(wx.Panel):
118	'create a tabbed window for plotting'
119	def __init__(self,parent,id=-1):
120	wx.Panel.__init__(self,parent,id=id)
121	#so one can't delete a plot page!!
122	self.nb = wx.aui.AuiNotebook(self, \
123	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
124	sizer = wx.BoxSizer()
125	sizer.Add(self.nb,1,wx.EXPAND)
126	self.SetSizer(sizer)
127	self.status = parent.CreateStatusBar()
128	self.status.SetFieldsCount(2)
129	self.status.SetStatusWidths([150,-1])
130	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
131	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
132
133	self.plotList = []
134
135	def OnNotebookKey(self,event):
136	'''Called when a keystroke event gets picked up by the notebook window
137	rather the child. This is not expected, but somehow it does sometimes
138	on the Mac and perhaps Linux.
139
140	Assume that the page associated with the currently displayed tab
141	has a child, .canvas; give that child the focus and pass it the event.
142	'''
143	try:
144	Page = self.nb.GetPage(self.nb.GetSelection())
145	except ValueError: # occurs with no plot tabs
146	return
147	try:
148	Page.canvas.SetFocus()
149	wx.PostEvent(Page.canvas,event)
150	except AttributeError:
151	pass
152
153	def addMpl(self,name=""):
154	'Add a tabbed page with a matplotlib plot'
155	page = G2PlotMpl(self.nb)
156	self.nb.AddPage(page,name)
157
158	self.plotList.append(name)
159
160	return page.figure
161
162	def add3D(self,name=""):
163	'Add a tabbed page with a 3D plot'
164	page = G2Plot3D(self.nb)
165	self.nb.AddPage(page,name)
166
167	self.plotList.append(name)
168
169	return page.figure
170
171	def addOgl(self,name=""):
172	'Add a tabbed page with an openGL plot'
173	page = G2PlotOgl(self.nb)
174	self.nb.AddPage(page,name)
175
176	self.plotList.append(name)
177
178	return page.figure
179
180	def Delete(self,name):
181	'delete a tabbed page'
182	try:
183	item = self.plotList.index(name)
184	del self.plotList[item]
185	self.nb.DeletePage(item)
186	except ValueError: #no plot of this name - do nothing
187	return
188
189	def clear(self):
190	'clear all pages from plot window'
191	while self.nb.GetPageCount():
192	self.nb.DeletePage(0)
193	self.plotList = []
194	self.status.DestroyChildren()
195
196	def Rename(self,oldName,newName):
197	'rename a tab'
198	try:
199	item = self.plotList.index(oldName)
200	self.plotList[item] = newName
201	self.nb.SetPageText(item,newName)
202	except ValueError: #no plot of this name - do nothing
203	return
204
205	def OnPageChanged(self,event):
206	'respond to someone pressing a tab on the plot window'
207	if self.plotList:
208	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
209	self.status.DestroyChildren() #get rid of special stuff on status bar
210
211	class GSASIItoolbar(Toolbar):
212	'needs a doc string'
213	ON_MPL_HELP = wx.NewId()
214	ON_MPL_KEY = wx.NewId()
215	def __init__(self,plotCanvas):
216	Toolbar.__init__(self,plotCanvas)
217	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6
218	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN)
219	parent = self.GetParent()
220	key = os.path.join(os.path.split(__file__)[0],'key.ico')
221	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
222	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
223	help = os.path.join(os.path.split(__file__)[0],'help.ico')
224	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
225	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
226	def OnHelp(self,event):
227	'needs a doc string'
228	Page = self.GetParent().GetParent()
229	pageNo = Page.GetSelection()
230	bookmark = Page.GetPageText(pageNo)
231	bookmark = bookmark.strip(')').replace('(','_')
232	G2gd.ShowHelp(bookmark,self.TopLevelParent)
233	def OnKey(self,event):
234	'needs a doc string'
235	parent = self.GetParent()
236	if parent.Choice:
237	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
238	if dlg.ShowModal() == wx.ID_OK:
239	sel = dlg.GetSelection()
240	event.key = parent.Choice[sel][0]
241	parent.keyPress(event)
242	dlg.Destroy()
243
244	################################################################################
245	##### PlotSngl
246	################################################################################
247
248	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
249	'''Structure factor plotting package - displays zone of reflections as rings proportional
250	to F, F**2, etc. as requested
251	'''
252	from matplotlib.patches import Circle,CirclePolygon
253	global HKL,HKLF
254
255	def OnSCKeyPress(event):
256	i = zones.index(Data['Zone'])
257	newPlot = False
258	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
259	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
260	if event.key == 'h':
261	Data['Zone'] = '100'
262	newPlot = True
263	elif event.key == 'k':
264	Data['Zone'] = '010'
265	newPlot = True
266	elif event.key == 'l':
267	Data['Zone'] = '001'
268	newPlot = True
269	elif event.key == 'i':
270	Data['Scale'] *= 1.1
271	elif event.key == 'd':
272	Data['Scale'] /= 1.1
273	elif event.key == '+':
274	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
275	elif event.key == '-':
276	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
277	elif event.key == '0':
278	Data['Layer'] = 0
279	Data['Scale'] = 1.0
280	elif event.key in hklfChoice and 'HKLF' in Name:
281	Data['Type'] = hklfChoice[event.key]
282	newPlot = True
283	elif event.key in pwdrChoice and 'PWDR' in Name:
284	Data['Type'] = pwdrChoice[event.key]
285	newPlot = True
286	PlotSngl(G2frame,newPlot,Data,hklRef,Title)
287
288	def OnSCMotion(event):
289	xpos = event.xdata
290	if xpos:
291	xpos = round(xpos) #avoid out of frame mouse position
292	ypos = round(event.ydata)
293	zpos = Data['Layer']
294	if '100' in Data['Zone']:
295	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
296	elif '010' in Data['Zone']:
297	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
298	elif '001' in Data['Zone']:
299	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
300	Page.canvas.SetToolTipString(HKLtxt)
301	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
302	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
303
304	def OnSCPress(event):
305	zpos = Data['Layer']
306	xpos = event.xdata
307	if xpos:
308	pos = int(round(event.xdata)),int(round(event.ydata))
309	if '100' in Data['Zone']:
310	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
311	hkl = np.array([zpos,pos[0],pos[1]])
312	elif '010' in Data['Zone']:
313	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
314	hkl = np.array([pos[0],zpos,pos[1]])
315	elif '001' in Data['Zone']:
316	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
317	hkl = np.array([pos[0],pos[1],zpos])
318	h,k,l = hkl
319	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
320	if len(hklf):
321	Fosq,sig,Fcsq = hklf[0]
322	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
323	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
324
325	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
326	if not Title:
327	Title = Name
328	try:
329	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
330	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
331	if not newPlot:
332	Plot = Page.figure.gca() #get previous powder plot & get limits
333	xylim = Plot.get_xlim(),Plot.get_ylim()
334	Page.figure.clf()
335	Plot = Page.figure.gca() #get a fresh plot after clf()
336	except ValueError:
337	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
338	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
339	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
340	Page.canvas.mpl_connect('button_press_event', OnSCPress)
341	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
342	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
343	Page.keyPress = OnSCKeyPress
344	Page.Choice = (' key press','i: increase scale','d: decrease scale',
345	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
346	'f: select Fo','s: select Fosq','u: select unit Fc',
347	'+: increase index','-: decrease index','0: zero layer',)
348	if 'HKLF' in Name:
349	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
350	Page.SetFocus()
351
352	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
353	Plot.set_aspect(aspect='equal')
354
355	Type = Data['Type']
356	scale = Data['Scale']
357	HKLmax = Data['HKLmax']
358	HKLmin = Data['HKLmin']
359	FosqMax = Data['FoMax']
360	Super = Data['Super']
361	SuperVec = []
362	for i in range(Super):
363	SuperVec.append(Data['SuperVec'][i][0])
364	SuperVec = np.array(SuperVec)
365	FoMax = math.sqrt(FosqMax)
366	xlabel = ['k, h=','h, k=','h, l=']
367	ylabel = ['l','l','k']
368	zones = ['100','010','001']
369	pzone = [[1,2],[0,2],[0,1]]
370	izone = zones.index(Data['Zone'])
371	Plot.set_title(Data['Type']+' for '+Title)
372	HKL = []
373	HKLF = []
374	time0 = time.time()
375	for refl in hklRef:
376	H = refl[:3]
377	if 'HKLF' in Name:
378	Fosq,sig,Fcsq = refl[5+Super:8+Super]
379	else:
380	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
381	HKL.append(H+np.sum(SuperVec*refl[3:3+Super],axis=0))
382	HKLF.append([Fosq,sig,Fcsq])
383	if H[izone] == Data['Layer']:
384	A = 0
385	B = 0
386	if Type == 'Fosq':
387	A = scale*Fosq/FosqMax
388	B = scale*Fcsq/FosqMax
389	C = abs(A-B)
390	elif Type == 'Fo':
391	A = scale*math.sqrt(max(0,Fosq))/FoMax
392	B = scale*math.sqrt(max(0,Fcsq))/FoMax
393	C = abs(A-B)
394	elif Type == 'Unit Fc':
395	A = scale/2
396	B = scale/2
397	C = 0.0
398	if Fcsq and Fosq > 0:
399	A *= min(1.0,Fosq/Fcsq)
400	C = abs(A-B)
401	elif Type == '\|DFsq\|/sig':
402	if sig > 0.:
403	A = (Fosq-Fcsq)/(3*sig)
404	B = 0
405	elif Type == '\|DFsq\|>sig':
406	if sig > 0.:
407	A = (Fosq-Fcsq)/(3*sig)
408	if abs(A) < 1.0: A = 0
409	B = 0
410	elif Type == '\|DFsq\|>3sig':
411	if sig > 0.:
412	A = (Fosq-Fcsq)/(3*sig)
413	if abs(A) < 3.0: A = 0
414	B = 0
415	h = H+np.sum(SuperVec*refl[3:3+Super],axis=0)
416	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
417	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
418	if A > 0.0:
419	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
420	else:
421	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w'))
422	else:
423	if A > 0.0 and A > B:
424	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
425	if B:
426	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
427	if A < B:
428	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
429	radius = C
430	if radius > 0:
431	if A > B:
432	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
433	else:
434	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
435	# print 'plot time: %.3f'%(time.time()-time0)
436	HKL = np.array(HKL)
437	HKLF = np.array(HKLF)
438	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
439	Plot.set_ylabel(ylabel[izone],fontsize=12)
440	if not newPlot:
441	Page.toolbar.push_current()
442	Plot.set_xlim(xylim[0])
443	Plot.set_ylim(xylim[1])
444	# xylim = []
445	Page.toolbar.push_current()
446	Page.toolbar.draw()
447	else:
448	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
449	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
450	Page.canvas.draw()
451
452	################################################################################
453	##### Plot3DSngl
454	################################################################################
455
456	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
457	'''3D Structure factor plotting package - displays reflections as rings proportional
458	to F, F**2, etc. as requested as 3D array
459	'''
460
461	def OnKeyBox(event):
462	mode = cb.GetValue()
463	if mode in ['jpeg','bmp','tiff',]:
464	try:
465	import Image as Im
466	except ImportError:
467	try:
468	from PIL import Image as Im
469	except ImportError:
470	print "PIL/pillow Image module not present. Cannot save images without this"
471	raise Exception("PIL/pillow Image module not found")
472	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
473	size = Page.canvas.GetSize()
474	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
475	if mode in ['jpeg',]:
476	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
477	im = Image.new("RGBA", (size[0],size[1]))
478	else:
479	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
480	im = Image.new("RGB", (size[0],size[1]))
481	im.fromstring(Pix)
482	im.save(Fname,mode)
483	cb.SetValue(' save as/key:')
484	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
485	else:
486	event.key = cb.GetValue()[0]
487	cb.SetValue(' save as/key:')
488	wx.CallAfter(OnKey,event)
489	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
490
491	def OnKey(event): #on key UP!!
492	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
493	try:
494	keyCode = event.GetKeyCode()
495	if keyCode > 255:
496	keyCode = 0
497	key = chr(keyCode)
498	except AttributeError: #if from OnKeyBox above
499	key = str(event.key).upper()
500	if key in ['C']:
501	drawingData['viewPoint'][0] = drawingData['default']
502	drawingData['viewDir'] = [0,0,1]
503	drawingData['oldxy'] = []
504	V0 = np.array([0,0,1])
505	V = np.inner(Amat,V0)
506	V /= np.sqrt(np.sum(V**2))
507	A = np.arccos(np.sum(V*V0))
508	Q = G2mth.AV2Q(A,[0,1,0])
509	drawingData['Quaternion'] = Q
510	Q = drawingData['Quaternion']
511	elif key == '+':
512	Data['Scale'] *= 1.25
513	elif key == '-':
514	Data['Scale'] /= 1.25
515	elif key == '0':
516	Data['Scale'] = 1.0
517	elif key == 'I':
518	Data['Iscale'] = not Data['Iscale']
519	elif key in Choice:
520	Data['Type'] = Choice[key]
521	Draw('key')
522
523	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
524	if Title != 'no phase':
525	generalData = G2frame.GetPhaseData()[Title]['General']
526	cell = generalData['Cell'][1:7]
527	else:
528	cell = [10,10,10,90,90,90]
529	drawingData = Data['Drawing']
530	Super = Data['Super']
531	SuperVec = []
532	for i in range(Super):
533	SuperVec.append(Data['SuperVec'][i][0])
534	SuperVec = np.array(SuperVec)
535	defaultViewPt = copy.copy(drawingData['viewPoint'])
536	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
537	Gmat,gmat = G2lat.cell2Gmat(cell)
538	invcell = G2lat.Gmat2cell(Gmat)
539	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
540	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
541	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
542	Wt = np.array([255,255,255])
543	Rd = np.array([255,0,0])
544	Gr = np.array([0,255,0])
545	wxGreen = wx.Colour(0,255,0)
546	Bl = np.array([0,0,255])
547	Or = np.array([255,128,0])
548	wxOrange = wx.Colour(255,128,0)
549	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]])
550	uEdges = np.array([
551	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]]])
552	uColors = [Rd,Gr,Bl]
553
554	def FillHKLRC():
555	R = np.zeros(len(hklRef))
556	C = []
557	HKL = []
558	RC = []
559	for i,refl in enumerate(hklRef):
560	H = refl[:3]
561	if 'HKLF' in Name:
562	Fosq,sig,Fcsq = refl[5+Super:8+Super]
563	else:
564	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
565	HKL.append(H+np.sum(SuperVec*refl[3:3+Super],axis=0))
566	if Data['Type'] == 'Unit':
567	R[i] = 0.1
568	C.append(Gr)
569	elif Data['Type'] == 'Fosq':
570	if Fosq > 0:
571	R[i] = Fosq
572	C.append(Gr)
573	else:
574	R[i] = -Fosq
575	C.append(Rd)
576	elif Data['Type'] == 'Fo':
577	if Fosq > 0:
578	R[i] = np.sqrt(Fosq)
579	C.append(Gr)
580	else:
581	R[i] = np.sqrt(-Fosq)
582	C.append(Rd)
583	elif Data['Type'] == 'dFsq/sig':
584	dFsig = (Fosq-Fcsq)/sig
585	if dFsig > 0:
586	R[i] = dFsig
587	C.append(Gr)
588	else:
589	R[i] = -dFsig
590	C.append(Rd)
591	elif Data['Type'] == 'dFsq':
592	dF = Fosq-Fcsq
593	if dF > 0:
594	R[i] = dF
595	C.append(Gr)
596	else:
597	R[i] = -dF
598	C.append(Rd)
599	R /= np.max(R)
600	R *= Data['Scale']
601	R = np.where(R<1.e-5,1.e-5,R)
602	if Data['Iscale']:
603	R = np.where(R<=1.,R,1.)
604	C = np.array(C)
605	C = (C.T*R).T
606	R = np.ones_like(R)*0.05
607	return HKL,zip(list(R),C)
608
609	def SetTranslation(newxy):
610	#first get translation vector in screen coords.
611	oldxy = drawingData['oldxy']
612	if not len(oldxy): oldxy = list(newxy)
613	dxy = newxy-oldxy
614	drawingData['oldxy'] = list(newxy)
615	V = np.array([-dxy[0],dxy[1],0.])
616	#then transform to rotated crystal coordinates & apply to view point
617	Q = drawingData['Quaternion']
618	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
619	Tx,Ty,Tz = drawingData['viewPoint'][0]
620	Tx += V[0]*0.1
621	Ty += V[1]*0.1
622	Tz += V[2]*0.1
623	drawingData['viewPoint'][0] = Tx,Ty,Tz
624
625	def SetRotation(newxy):
626	'Perform a rotation in x-y space due to a left-mouse drag'
627	#first get rotation vector in screen coords. & angle increment
628	oldxy = drawingData['oldxy']
629	if not len(oldxy): oldxy = list(newxy)
630	dxy = newxy-oldxy
631	drawingData['oldxy'] = list(newxy)
632	V = np.array([dxy[1],dxy[0],0.])
633	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
634	if not A: return # nothing changed, nothing to do
635	# next transform vector back to xtal coordinates via inverse quaternion
636	# & make new quaternion
637	Q = drawingData['Quaternion']
638	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
639	DQ = G2mth.AVdeg2Q(A,V)
640	Q = G2mth.prodQQ(Q,DQ)
641	drawingData['Quaternion'] = Q
642	# finally get new view vector - last row of rotation matrix
643	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
644	VD /= np.sqrt(np.sum(VD**2))
645	drawingData['viewDir'] = VD
646
647	def SetRotationZ(newxy):
648	#first get rotation vector (= view vector) in screen coords. & angle increment
649	View = glGetIntegerv(GL_VIEWPORT)
650	cent = [View[2]/2,View[3]/2]
651	oldxy = drawingData['oldxy']
652	if not len(oldxy): oldxy = list(newxy)
653	dxy = newxy-oldxy
654	drawingData['oldxy'] = list(newxy)
655	V = drawingData['viewDir']
656	A = [0,0]
657	A[0] = dxy[1]*.25
658	A[1] = dxy[0]*.25
659	if newxy[0] > cent[0]:
660	A[0] *= -1
661	if newxy[1] < cent[1]:
662	A[1] *= -1
663	# next transform vector back to xtal coordinates & make new quaternion
664	Q = drawingData['Quaternion']
665	V = np.inner(Amat,V)
666	Qx = G2mth.AVdeg2Q(A[0],V)
667	Qy = G2mth.AVdeg2Q(A[1],V)
668	Q = G2mth.prodQQ(Q,Qx)
669	Q = G2mth.prodQQ(Q,Qy)
670	drawingData['Quaternion'] = Q
671
672	def OnMouseDown(event):
673	xy = event.GetPosition()
674	drawingData['oldxy'] = list(xy)
675
676	def OnMouseMove(event):
677	if event.ShiftDown(): #don't want any inadvertant moves when picking
678	return
679	newxy = event.GetPosition()
680
681	if event.Dragging():
682	if event.LeftIsDown():
683	SetRotation(newxy)
684	Q = drawingData['Quaternion']
685	elif event.RightIsDown():
686	SetTranslation(newxy)
687	Tx,Ty,Tz = drawingData['viewPoint'][0]
688	elif event.MiddleIsDown():
689	SetRotationZ(newxy)
690	Q = drawingData['Quaternion']
691	Draw('move')
692
693	def OnMouseWheel(event):
694	if event.ShiftDown():
695	return
696	drawingData['cameraPos'] += event.GetWheelRotation()/120.
697	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
698	Draw('wheel')
699
700	def SetBackground():
701	R,G,B,A = Page.camera['backColor']
702	glClearColor(R,G,B,A)
703	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
704
705	def SetLights():
706	glEnable(GL_DEPTH_TEST)
707	glShadeModel(GL_SMOOTH)
708	glEnable(GL_LIGHTING)
709	glEnable(GL_LIGHT0)
710	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
711	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
712	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
713
714	def RenderUnitVectors(x,y,z):
715	xyz = np.array([x,y,z])
716	glEnable(GL_COLOR_MATERIAL)
717	glLineWidth(1)
718	glPushMatrix()
719	glTranslate(x,y,z)
720	glBegin(GL_LINES)
721	for line,color in zip(uEdges,uColors):
722	glColor3ubv(color)
723	glVertex3fv(-line[1])
724	glVertex3fv(line[1])
725	glEnd()
726	glPopMatrix()
727	glColor4ubv([0,0,0,0])
728	glDisable(GL_COLOR_MATERIAL)
729
730	def RenderDots(XYZ,RC):
731	glEnable(GL_COLOR_MATERIAL)
732	XYZ = np.array(XYZ)
733	glPushMatrix()
734	for xyz,rc in zip(XYZ,RC):
735	x,y,z = xyz
736	r,c = rc
737	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
738	glPointSize(r*50)
739	glBegin(GL_POINTS)
740	glVertex3fv(xyz)
741	glEnd()
742	glPopMatrix()
743	glColor4ubv([0,0,0,0])
744	glDisable(GL_COLOR_MATERIAL)
745
746	def Draw(caller=''):
747	#useful debug?
748	# if caller:
749	# print caller
750	# end of useful debug
751	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
752	VS = np.array(Page.canvas.GetSize())
753	aspect = float(VS[0])/float(VS[1])
754	cPos = drawingData['cameraPos']
755	Zclip = drawingData['Zclip']*cPos/20.
756	Q = drawingData['Quaternion']
757	Tx,Ty,Tz = drawingData['viewPoint'][0]
758	G,g = G2lat.cell2Gmat(cell)
759	GS = G
760	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
761	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
762	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
763
764	HKL,RC = FillHKLRC()
765
766	SetBackground()
767	glInitNames()
768	glPushName(0)
769
770	glMatrixMode(GL_PROJECTION)
771	glLoadIdentity()
772	glViewport(0,0,VS[0],VS[1])
773	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
774	gluLookAt(0,0,cPos,0,0,0,0,1,0)
775	SetLights()
776
777	glMatrixMode(GL_MODELVIEW)
778	glLoadIdentity()
779	matRot = G2mth.Q2Mat(Q)
780	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
781	glMultMatrixf(matRot.T)
782	glMultMatrixf(B4mat.T)
783	glTranslate(-Tx,-Ty,-Tz)
784	x,y,z = drawingData['viewPoint'][0]
785	RenderUnitVectors(x,y,z)
786	RenderUnitVectors(0,0,0)
787	RenderDots(HKL,RC)
788	time0 = time.time()
789	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
790	Page.canvas.SwapBuffers()
791
792	# PlotStructure execution starts here (N.B. initialization above)
793	try:
794	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
795	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
796	except ValueError:
797	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
798	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
799	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
800	Page.views = False
801	view = False
802	altDown = False
803	Font = Page.GetFont()
804	Page.SetFocus()
805	Page.Choice = None
806	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','+: increase scale',
807	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
808	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
809	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
810	cb.SetValue(' save as/key:')
811	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
812	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
813	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
814	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
815	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
816	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
817	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
818	Page.camera['position'] = drawingData['cameraPos']
819	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
820	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
821	try:
822	Page.canvas.SetCurrent()
823	except:
824	pass
825	Draw('main')
826	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
827
828
829	################################################################################
830	##### PlotPatterns
831	################################################################################
832
833	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
834	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
835	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
836	plotting available.
837	'''
838	global HKL
839	global exclLines
840	global DifLine
841	global Ymax
842	plottype = plotType
843
844	def OnPlotKeyPress(event):
845	try: #one way to check if key stroke will work on plot
846	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
847	except TypeError:
848	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
849	return
850	newPlot = False
851	if event.key == 'w':
852	G2frame.Weight = not G2frame.Weight
853	if not G2frame.Weight and 'PWDR' in plottype:
854	G2frame.SinglePlot = True
855	newPlot = True
856	elif event.key == 'e' and 'SASD' in plottype:
857	G2frame.ErrorBars = not G2frame.ErrorBars
858	elif event.key == 'b':
859	G2frame.SubBack = not G2frame.SubBack
860	if not G2frame.SubBack:
861	G2frame.SinglePlot = True
862	elif event.key == 'n':
863	if G2frame.Contour:
864	pass
865	else:
866	G2frame.logPlot = not G2frame.logPlot
867	if not G2frame.logPlot:
868	G2frame.Offset[0] = 0
869	newPlot = True
870	elif event.key == 's' and 'PWDR' in plottype:
871	if G2frame.Contour:
872	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
873	choice.sort()
874	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
875	if dlg.ShowModal() == wx.ID_OK:
876	sel = dlg.GetSelection()
877	G2frame.ContourColor = choice[sel]
878	else:
879	G2frame.ContourColor = 'Paired'
880	dlg.Destroy()
881	elif G2frame.SinglePlot:
882	G2frame.SqrtPlot = not G2frame.SqrtPlot
883	if G2frame.SqrtPlot:
884	G2frame.delOffset = .002
885	G2frame.refOffset = -1.0
886	G2frame.refDelt = .001
887	else:
888	G2frame.delOffset = .02
889	G2frame.refOffset = -1.0
890	G2frame.refDelt = .01
891	newPlot = True
892	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
893	if G2frame.Contour:
894	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
895	elif G2frame.Offset[0] < 100.:
896	G2frame.Offset[0] += 1.
897	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
898	if G2frame.Contour:
899	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
900	elif G2frame.Offset[0] > 0.:
901	G2frame.Offset[0] -= 1.
902	elif event.key == 'l' and not G2frame.SinglePlot:
903	G2frame.Offset[1] -= 1.
904	elif event.key == 'r' and not G2frame.SinglePlot:
905	G2frame.Offset[1] += 1.
906	elif event.key == 'o' and not G2frame.SinglePlot:
907	G2frame.Cmax = 1.0
908	G2frame.Offset = [0,0]
909	elif event.key == 'c' and 'PWDR' in plottype:
910	newPlot = True
911	if not G2frame.Contour:
912	G2frame.SinglePlot = False
913	G2frame.Offset = [0.,0.]
914	else:
915	G2frame.SinglePlot = True
916	G2frame.Contour = not G2frame.Contour
917	elif event.key == 'q':
918	if 'PWDR' in plottype:
919	newPlot = True
920	G2frame.qPlot = not G2frame.qPlot
921	G2frame.dPlot = False
922	elif 'SASD' in plottype:
923	newPlot = True
924	G2frame.sqPlot = not G2frame.sqPlot
925	elif event.key == 't' and 'PWDR' in plottype:
926	G2frame.dPlot = not G2frame.dPlot
927	G2frame.qPlot = False
928	newPlot = True
929	elif event.key == 'm':
930	G2frame.SqrtPlot = False
931	G2frame.SinglePlot = not G2frame.SinglePlot
932	newPlot = True
933	elif event.key == '+':
934	if G2frame.PickId:
935	G2frame.PickId = False
936	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
937	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
938	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
939	'mitchell','sinc','lanczos']
940	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
941	if dlg.ShowModal() == wx.ID_OK:
942	sel = dlg.GetSelection()
943	G2frame.Interpolate = choice[sel]
944	else:
945	G2frame.Interpolate = 'nearest'
946	dlg.Destroy()
947
948	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
949
950	def OnMotion(event):
951	xpos = event.xdata
952	if xpos: #avoid out of frame mouse position
953	ypos = event.ydata
954	Page.canvas.SetCursor(wx.CROSS_CURSOR)
955	try:
956	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
957	if G2frame.qPlot and 'PWDR' in plottype:
958	q = xpos
959	dsp = 2.*np.pi/q
960	try:
961	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
962	except ValueError: #avoid bad value in asin beyond upper limit
963	pass
964	elif 'SASD' in plottype:
965	q = xpos
966	dsp = 2.*np.pi/q
967	elif G2frame.dPlot:
968	dsp = xpos
969	q = 2.*np.pi/dsp
970	xpos = G2lat.Dsp2pos(Parms,xpos)
971	elif G2frame.Contour and 'T' in Parms['Type'][0]:
972	xpos = X[xpos]
973	dsp = G2lat.Pos2dsp(Parms,xpos)
974	q = 2.*np.pi/dsp
975	else:
976	dsp = G2lat.Pos2dsp(Parms,xpos)
977	q = 2.*np.pi/dsp
978	if G2frame.Contour: #PWDR only
979	if 'C' in Parms['Type'][0]:
980	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
981	else:
982	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
983	else:
984	if 'C' in Parms['Type'][0]:
985	if 'PWDR' in plottype:
986	if G2frame.SqrtPlot:
987	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
988	else:
989	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
990	elif 'SASD' in plottype:
991	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
992	else:
993	if G2frame.SqrtPlot:
994	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
995	else:
996	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
997	if G2frame.itemPicked:
998	Page.canvas.SetToolTipString('%9.5f'%(xpos))
999	if G2frame.PickId:
1000	found = []
1001	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1002	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1003	if len(HKL):
1004	view = Page.toolbar._views.forward()[0][:2]
1005	wid = view[1]-view[0]
1006	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
1007	if len(found):
1008	h,k,l = found[0][:3]
1009	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1010	else:
1011	Page.canvas.SetToolTipString('')
1012
1013	except TypeError:
1014	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1015
1016	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1017	olderr = np.seterr(invalid='ignore')
1018
1019	def OnPick(event):
1020	if G2frame.itemPicked is not None: return
1021	PatternId = G2frame.PatternId
1022	try:
1023	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1024	except TypeError:
1025	return
1026	PickId = G2frame.PickId
1027	pick = event.artist
1028	mouse = event.mouseevent
1029	xpos = pick.get_xdata()
1030	ypos = pick.get_ydata()
1031	ind = event.ind
1032	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1033	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1034	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1035	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1036	if G2frame.qPlot: #qplot - convert back to 2-theta
1037	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1038	elif G2frame.dPlot: #dplot - convert back to 2-theta
1039	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1040	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1041	data['peaks'].append(XY)
1042	data['sigDict'] = {} #now invalid
1043	G2pdG.UpdatePeakGrid(G2frame,data)
1044	PlotPatterns(G2frame,plotType=plottype)
1045	else: #picked a peak list line
1046	G2frame.itemPicked = pick
1047	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1048	if ind.all() != [0]: #picked a data point
1049	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1050	data = G2frame.PatternTree.GetItemPyData(LimitId)
1051	if G2frame.qPlot: #qplot - convert back to 2-theta
1052	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1053	elif G2frame.dPlot: #dplot - convert back to 2-theta
1054	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1055	if G2frame.ifGetExclude:
1056	excl = [0,0]
1057	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1058	excl[1] = excl[0]+0.1
1059	data.append(excl)
1060	G2frame.ifGetExclude = False
1061	else:
1062	if mouse.button==1:
1063	data[1][0] = min(xy[0],data[1][1])
1064	if mouse.button==3:
1065	data[1][1] = max(xy[0],data[1][0])
1066	G2frame.PatternTree.SetItemPyData(LimitId,data)
1067	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1068	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1069	else: #picked a limit line
1070	G2frame.itemPicked = pick
1071	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1072	if ind.all() != [0]: #picked a data point
1073	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1074	data = G2frame.PatternTree.GetItemPyData(LimitId)
1075	if mouse.button==1:
1076	data[1][0] = min(xy[0],data[1][1])
1077	if mouse.button==3:
1078	data[1][1] = max(xy[0],data[1][0])
1079	G2frame.PatternTree.SetItemPyData(LimitId,data)
1080	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1081	else: #picked a limit line
1082	G2frame.itemPicked = pick
1083	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1084	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1085	G2frame.itemPicked = pick
1086	pick = str(pick)
1087
1088	def OnRelease(event):
1089	if G2frame.itemPicked is None: return
1090	if str(DifLine[0]) == str(G2frame.itemPicked):
1091	ypos = event.ydata
1092	G2frame.delOffset = -ypos/Ymax
1093	G2frame.itemPicked = None
1094	PlotPatterns(G2frame,plotType=plottype)
1095	return
1096	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1097	xpos = event.xdata
1098	PickId = G2frame.PickId
1099	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1100	lines = []
1101	for line in G2frame.Lines:
1102	lines.append(line.get_xdata()[0])
1103	try:
1104	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1105	except ValueError:
1106	lineNo = -1
1107	if lineNo in [0,1] or lineNo in exclLines:
1108	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1109	data = G2frame.PatternTree.GetItemPyData(LimitId)
1110	id = lineNo/2+1
1111	id2 = lineNo%2
1112	if G2frame.qPlot and 'PWDR' in plottype:
1113	data[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1114	elif G2frame.dPlot and 'PWDR' in plottype:
1115	data[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1116	else:
1117	data[id][id2] = xpos
1118	if id > 1 and data[id][0] > data[id][1]:
1119	data[id].reverse()
1120	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1121	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1122	G2frame.PatternTree.SetItemPyData(LimitId,data)
1123	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1124	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1125	elif lineNo > 1:
1126	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1127	data = G2frame.PatternTree.GetItemPyData(PeakId)
1128	if event.button == 3:
1129	del data['peaks'][lineNo-2]
1130	else:
1131	if G2frame.qPlot:
1132	data['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1133	elif G2frame.dPlot:
1134	data['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1135	else:
1136	data['peaks'][lineNo-2][0] = xpos
1137	data['sigDict'] = {} #no longer valid
1138	G2frame.PatternTree.SetItemPyData(PeakId,data)
1139	G2pdG.UpdatePeakGrid(G2frame,data)
1140	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1141	lines = []
1142	for line in G2frame.Lines:
1143	lines.append(line.get_xdata()[0])
1144	try:
1145	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1146	except ValueError:
1147	lineNo = -1
1148	if lineNo in [0,1]:
1149	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1150	data = G2frame.PatternTree.GetItemPyData(LimitId)
1151	data[1][lineNo] = xpos
1152	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1153	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1154	G2frame.PatternTree.SetItemPyData(LimitId,data)
1155	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1156	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1157	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1158	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1159	if 'line' not in pick: #avoid data points, etc.
1160	num = Phases.keys().index(pick)
1161	if num:
1162	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
1163	else: #1st row of refl ticks
1164	G2frame.refOffset = event.ydata
1165	PlotPatterns(G2frame,plotType=plottype)
1166	G2frame.itemPicked = None
1167
1168	try:
1169	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1170	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1171	if not newPlot:
1172	Plot = Page.figure.gca() #get previous powder plot & get limits
1173	xylim = Plot.get_xlim(),Plot.get_ylim()
1174	Page.figure.clf()
1175	Plot = Page.figure.gca() #get a fresh plot after clf()
1176	except ValueError:
1177	if plottype == 'SASD':
1178	G2frame.logPlot = True
1179	G2frame.ErrorBars = True
1180	newPlot = True
1181	G2frame.Cmax = 1.0
1182	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1183	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1184	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1185	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1186	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1187	Page.canvas.mpl_connect('pick_event', OnPick)
1188	Page.canvas.mpl_connect('button_release_event', OnRelease)
1189	Page.canvas.mpl_connect('button_press_event',OnPress)
1190	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1191	Page.SetFocus()
1192	G2frame.G2plotNB.status.DestroyChildren()
1193	if G2frame.Contour:
1194	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1195	'i: interpolation method','s: color scheme','c: contour off')
1196	else:
1197	if G2frame.logPlot:
1198	if 'PWDR' in plottype:
1199	if G2frame.SinglePlot:
1200	Page.Choice = (' key press','n: log(I) off',
1201	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1202	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1203	else:
1204	Page.Choice = (' key press','n: log(I) off',
1205	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1206	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1207	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1208	elif 'SASD' in plottype:
1209	if G2frame.SinglePlot:
1210	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1211	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1212	else:
1213	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1214	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1215	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1216	else:
1217	if 'PWDR' in plottype:
1218	if G2frame.SinglePlot:
1219	Page.Choice = (' key press',
1220	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1221	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1222	'w: toggle divide by sig','+: no selection')
1223	else:
1224	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1225	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1226	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1227	'w: toggle divide by sig','+: no selection')
1228	elif 'SASD' in plottype:
1229	if G2frame.SinglePlot:
1230	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1231	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1232	else:
1233	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1234	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1235	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1236
1237	Page.keyPress = OnPlotKeyPress
1238	PickId = G2frame.PickId
1239	PatternId = G2frame.PatternId
1240	colors=['b','g','r','c','m','k']
1241	Lines = []
1242	exclLines = []
1243	if G2frame.SinglePlot:
1244	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1245	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1246	PlotList = [Pattern,]
1247	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1248	G2frame.PatternId, 'Instrument Parameters'))
1249	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1250	ParmList = [Parms,]
1251	SampleList = [Sample,]
1252	Title = Pattern[-1]
1253	else:
1254	Title = os.path.split(G2frame.GSASprojectfile)[1]
1255	PlotList = []
1256	ParmList = []
1257	SampleList = []
1258	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1259	while item:
1260	if plottype in G2frame.PatternTree.GetItemText(item):
1261	Pattern = G2frame.PatternTree.GetItemPyData(item)
1262	if len(Pattern) < 3: # put name on end if needed
1263	Pattern.append(G2frame.PatternTree.GetItemText(item))
1264	PlotList.append(Pattern)
1265	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1266	item,'Instrument Parameters'))[0])
1267	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1268	item, 'Sample Parameters')))
1269	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1270	lenX = 0
1271	if PickId:
1272	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
1273	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1274	HKL = []
1275	if Phases:
1276	try:
1277	for peak in Phases[G2frame.RefList]['RefList']:
1278	HKL.append(peak[:6])
1279	except TypeError:
1280	for peak in Phases[G2frame.RefList]:
1281	HKL.append(peak[:6])
1282	HKL = np.array(HKL)
1283	else:
1284	HKL = np.array(G2frame.HKL)
1285	Ymax = None
1286	for Pattern in PlotList:
1287	xye = Pattern[1]
1288	if xye[1] is None: continue
1289	if Ymax is None: Ymax = max(xye[1])
1290	Ymax = max(Ymax,max(xye[1]))
1291	if Ymax is None: return # nothing to plot
1292	offset = G2frame.Offset[0]*Ymax/100.0
1293	if G2frame.logPlot:
1294	Title = 'log('+Title+')'
1295	Plot.set_title(Title)
1296	if G2frame.qPlot or 'SASD' in plottype and not G2frame.Contour:
1297	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1298	elif G2frame.dPlot and 'PWDR' in plottype and not G2frame.Contour:
1299	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1300	else:
1301	if 'C' in ParmList[0]['Type'][0]:
1302	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1303	else:
1304	if G2frame.Contour:
1305	Plot.set_xlabel(r'Channel no.',fontsize=16)
1306	else:
1307	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1308	if G2frame.Weight:
1309	if 'PWDR' in plottype:
1310	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1311	elif 'SASD' in plottype:
1312	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1313	else:
1314	if 'C' in ParmList[0]['Type'][0]:
1315	if 'PWDR' in plottype:
1316	if G2frame.SqrtPlot:
1317	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1318	else:
1319	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1320	elif 'SASD' in plottype:
1321	if G2frame.sqPlot:
1322	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1323	else:
1324	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1325	else:
1326	if G2frame.SqrtPlot:
1327	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1328	else:
1329	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1330	if G2frame.Contour:
1331	ContourZ = []
1332	ContourY = []
1333	Nseq = 0
1334	for N,Pattern in enumerate(PlotList):
1335	Parms = ParmList[N]
1336	Sample = SampleList[N]
1337	if 'C' in Parms['Type'][0]:
1338	wave = G2mth.getWave(Parms)
1339	else:
1340	difC = Parms['difC'][1]
1341	ifpicked = False
1342	LimitId = 0
1343	if Pattern[1] is None: continue # skip over uncomputed simulations
1344	xye = ma.array(ma.getdata(Pattern[1]))
1345	Zero = Parms.get('Zero',[0.,0.])[1]
1346	if PickId:
1347	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1348	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1349	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1350	excls = limits[2:]
1351	for excl in excls:
1352	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1353	if G2frame.qPlot and 'PWDR' in plottype:
1354	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1355	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1356	elif G2frame.dPlot and 'PWDR' in plottype:
1357	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1358	X = G2lat.Pos2dsp(Parms,xye[0])
1359	else:
1360	X = xye[0]
1361	if not lenX:
1362	lenX = len(X)
1363	if 'PWDR' in plottype:
1364	if G2frame.SqrtPlot:
1365	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1366	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1367	np.seterr(invalid=olderr['invalid'])
1368	else:
1369	Y = xye[1]+offset*N
1370	elif 'SASD' in plottype:
1371	B = xye[5]
1372	if G2frame.sqPlot:
1373	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)X*4
1374	else:
1375	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)
1376	if LimitId and ifpicked:
1377	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1378	lims = limits[1]
1379	if G2frame.qPlot and 'PWDR' in plottype:
1380	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1381	elif G2frame.dPlot and 'PWDR' in plottype:
1382	lims = G2lat.Pos2dsp(Parms,lims)
1383	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1384	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1385	for i,item in enumerate(limits[2:]):
1386	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1387	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1388	exclLines += [2i+2,2i+3]
1389	if G2frame.Contour:
1390	if lenX == len(X):
1391	ContourY.append(N)
1392	ContourZ.append(Y)
1393	if 'C' in ParmList[0]['Type'][0]:
1394	ContourX = X
1395	else: #'T'OF
1396	ContourX = range(lenX)
1397	Nseq += 1
1398	Plot.set_ylabel('Data sequence',fontsize=12)
1399	else:
1400	if 'SASD' in plottype and G2frame.logPlot:
1401	X = (1.01)(G2frame.Offset[1]N)
1402	else:
1403	X += G2frame.Offset[1].005N
1404	Xum = ma.getdata(X)
1405	DifLine = ['']
1406	if ifpicked:
1407	if G2frame.SqrtPlot:
1408	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1409	else:
1410	Z = xye[3]+offset*N
1411	if 'PWDR' in plottype:
1412	if G2frame.SqrtPlot:
1413	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1414	D = np.where(xye[5],(Y-Z),0.)-Ymax*G2frame.delOffset
1415	else:
1416	W = xye[4]+offset*N
1417	D = xye[5]-Ymax*G2frame.delOffset #powder background
1418	elif 'SASD' in plottype:
1419	if G2frame.sqPlot:
1420	W = xye[4]X*4
1421	Z = xye[3]X*4
1422	B = BX*4
1423	else:
1424	W = xye[4]
1425	if G2frame.SubBack:
1426	YB = Y-B
1427	ZB = Z
1428	else:
1429	YB = Y
1430	ZB = Z+B
1431	Plot.set_yscale("log",nonposy='mask')
1432	if np.any(W>0.):
1433	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1434	else:
1435	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1436	if G2frame.logPlot:
1437	if 'PWDR' in plottype:
1438	Plot.set_yscale("log",nonposy='mask')
1439	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1440	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1441	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1442	elif 'SASD' in plottype:
1443	Plot.set_xscale("log",nonposx='mask')
1444	Ibeg = np.searchsorted(X,limits[1][0])
1445	Ifin = np.searchsorted(X,limits[1][1])
1446	if G2frame.Weight:
1447	Plot.set_yscale("linear")
1448	DS = (YB-ZB)*np.sqrt(xye[2])
1449	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1450	Plot.axhline(0.,color=wx.BLACK)
1451	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1452	else:
1453	Plot.set_yscale("log",nonposy='mask')
1454	if G2frame.ErrorBars:
1455	if G2frame.sqPlot:
1456	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1457	ecolor=colors[N%6],picker=3.,clip_on=False)
1458	else:
1459	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1460	ecolor=colors[N%6],picker=3.,clip_on=False)
1461	else:
1462	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1463	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1464	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1465	elif G2frame.Weight and 'PWDR' in plottype:
1466	DY = xye[1]*np.sqrt(xye[2])
1467	Ymax = max(DY)
1468	DZ = xye[3]*np.sqrt(xye[2])
1469	DS = xye[5]np.sqrt(xye[2])-YmaxG2frame.delOffset
1470	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1471	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1472	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1473	Plot.axhline(0.,color=wx.BLACK)
1474	else:
1475	if G2frame.SubBack:
1476	if 'PWDR' in plottype:
1477	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1478	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1479	else:
1480	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1481	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1482	else:
1483	if 'PWDR' in plottype:
1484	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1485	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1486	else:
1487	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1488	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1489	if 'PWDR' in plottype:
1490	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1491	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1492	Plot.axhline(0.,color=wx.BLACK)
1493	Page.canvas.SetToolTipString('')
1494	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1495	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1496	Page.canvas.SetToolTipString(tip)
1497	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1498	for item in data['peaks']:
1499	if G2frame.qPlot:
1500	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1501	elif G2frame.dPlot:
1502	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1503	else:
1504	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1505	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1506	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1507	Page.canvas.SetToolTipString(tip)
1508	data = G2frame.LimitsTable.GetData()
1509
1510	else: #not picked
1511	if G2frame.logPlot:
1512	if 'PWDR' in plottype:
1513	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1514	elif 'SASD' in plottype:
1515	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1516	else:
1517	if 'PWDR' in plottype:
1518	Plot.plot(X,Y,colors[N%6],picker=False)
1519	elif 'SASD' in plottype:
1520	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1521	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1522
1523	if G2frame.logPlot and 'PWDR' in plottype:
1524	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1525	if PickId and not G2frame.Contour:
1526	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1527	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1528	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))[0]
1529	for peak in peaks:
1530	if G2frame.qPlot:
1531	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1532	if G2frame.dPlot:
1533	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1534	else:
1535	Plot.axvline(peak[0],color='b')
1536	for hkl in G2frame.HKL:
1537	if G2frame.qPlot:
1538	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[5]),color='r',dashes=(5,5))
1539	if G2frame.dPlot:
1540	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[5]),color='r',dashes=(5,5))
1541	else:
1542	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1543	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1544	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1545	refColors=['b','r','c','g','m','k']
1546	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1547	for pId,phase in enumerate(Phases):
1548	try: #patch for old style reflection lists
1549	peaks = Phases[phase]['RefList']
1550	except TypeError:
1551	peaks = Phases[phase]
1552	if not len(peaks):
1553	continue
1554	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1555	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
1556	if G2frame.qPlot:
1557	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1558	elif G2frame.dPlot:
1559	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1560	else:
1561	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1562	if len(Phases):
1563	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1564	if handles:
1565	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1566
1567	if G2frame.Contour:
1568	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1569	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1570	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1571	Page.figure.colorbar(Img)
1572	else:
1573	G2frame.Lines = Lines
1574	if not newPlot:
1575	Page.toolbar.push_current()
1576	Plot.set_xlim(xylim[0])
1577	Plot.set_ylim(xylim[1])
1578	# xylim = []
1579	Page.toolbar.push_current()
1580	Page.toolbar.draw()
1581	else:
1582	Page.canvas.draw()
1583	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1584	# and sqrt(-ve) in np.where usage
1585	# G2frame.Pwdr = True
1586
1587	################################################################################
1588	##### PlotDeltSig
1589	################################################################################
1590
1591	def PlotDeltSig(G2frame,kind):
1592	'needs a doc string'
1593	try:
1594	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1595	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1596	Page.figure.clf()
1597	Plot = Page.figure.gca() #get a fresh plot after clf()
1598	except ValueError:
1599	newPlot = True
1600	G2frame.Cmax = 1.0
1601	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1602	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1603	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1604	Page.Choice = None
1605	PatternId = G2frame.PatternId
1606	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1607	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1608	wtFactor = Pattern[0]['wtFactor']
1609	if kind == 'PWDR':
1610	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1611	xye = np.array(Pattern[1])
1612	xmin = np.searchsorted(xye[0],limits[0])
1613	xmax = np.searchsorted(xye[0],limits[1])
1614	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1615	elif kind == 'HKLF':
1616	refl = Pattern[1]
1617	DS = []
1618	for ref in refl:
1619	if ref[6] > 0.:
1620	DS.append((ref[5]-ref[7])/ref[6])
1621	Page.SetFocus()
1622	G2frame.G2plotNB.status.DestroyChildren()
1623	DS.sort()
1624	EDS = np.zeros_like(DS)
1625	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1626	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1627	T = np.sqrt(np.log(1.0/DX**2))
1628	top = 2.515517+0.802853T+0.010328T**2
1629	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1630	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1631	low1 = np.searchsorted(EDS,-1.)
1632	hi1 = np.searchsorted(EDS,1.)
1633	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1634	frac = 100.*(hi1-low1)/len(DS)
1635	G2frame.G2plotNB.status.SetStatusText( \
1636	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1637	Plot.set_title('Normal probability for '+Pattern[-1])
1638	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1639	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1640	Plot.plot(EDS,DS,'r+',label='result')
1641	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1642	Plot.legend(loc='upper left')
1643	np.seterr(invalid='warn')
1644	Page.canvas.draw()
1645
1646	################################################################################
1647	##### PlotISFG
1648	################################################################################
1649
1650	def PlotISFG(G2frame,newPlot=False,type=''):
1651	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1652	or multiple plots with waterfall and contour plots as options
1653	'''
1654	if not type:
1655	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1656	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1657	return
1658	superMinusOne = unichr(0xaf)+unichr(0xb9)
1659
1660	def OnPlotKeyPress(event):
1661	newPlot = False
1662	if event.key == 'u':
1663	if G2frame.Contour:
1664	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1665	elif G2frame.Offset[0] < 100.:
1666	G2frame.Offset[0] += 1.
1667	elif event.key == 'd':
1668	if G2frame.Contour:
1669	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1670	elif G2frame.Offset[0] > 0.:
1671	G2frame.Offset[0] -= 1.
1672	elif event.key == 'l':
1673	G2frame.Offset[1] -= 1.
1674	elif event.key == 'r':
1675	G2frame.Offset[1] += 1.
1676	elif event.key == 'o':
1677	G2frame.Offset = [0,0]
1678	elif event.key == 'c':
1679	newPlot = True
1680	G2frame.Contour = not G2frame.Contour
1681	if not G2frame.Contour:
1682	G2frame.SinglePlot = False
1683	G2frame.Offset = [0.,0.]
1684	elif event.key == 's':
1685	if G2frame.Contour:
1686	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1687	choice.sort()
1688	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1689	if dlg.ShowModal() == wx.ID_OK:
1690	sel = dlg.GetSelection()
1691	G2frame.ContourColor = choice[sel]
1692	else:
1693	G2frame.ContourColor = 'Paired'
1694	dlg.Destroy()
1695	else:
1696	G2frame.SinglePlot = not G2frame.SinglePlot
1697	elif event.key == 'i': #for smoothing contour plot
1698	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1699	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1700	'mitchell','sinc','lanczos']
1701	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1702	if dlg.ShowModal() == wx.ID_OK:
1703	sel = dlg.GetSelection()
1704	G2frame.Interpolate = choice[sel]
1705	else:
1706	G2frame.Interpolate = 'nearest'
1707	dlg.Destroy()
1708	elif event.key == 't' and not G2frame.Contour:
1709	G2frame.Legend = not G2frame.Legend
1710	PlotISFG(G2frame,newPlot=newPlot,type=type)
1711
1712	def OnKeyBox(event):
1713	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1714	event.key = cb.GetValue()[0]
1715	cb.SetValue(' key press')
1716	wx.CallAfter(OnPlotKeyPress,event)
1717	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
1718
1719	def OnMotion(event):
1720	xpos = event.xdata
1721	if xpos: #avoid out of frame mouse position
1722	ypos = event.ydata
1723	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1724	try:
1725	if G2frame.Contour:
1726	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
1727	else:
1728	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
1729	except TypeError:
1730	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1731
1732	xylim = []
1733	try:
1734	plotNum = G2frame.G2plotNB.plotList.index(type)
1735	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1736	if not newPlot:
1737	Plot = Page.figure.gca() #get previous plot & get limits
1738	xylim = Plot.get_xlim(),Plot.get_ylim()
1739	Page.figure.clf()
1740	Plot = Page.figure.gca()
1741	except ValueError:
1742	newPlot = True
1743	G2frame.Cmax = 1.0
1744	Plot = G2frame.G2plotNB.addMpl(type).gca()
1745	plotNum = G2frame.G2plotNB.plotList.index(type)
1746	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1747	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1748	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1749
1750	Page.SetFocus()
1751	G2frame.G2plotNB.status.DestroyChildren()
1752	if G2frame.Contour:
1753	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
1754	'i: interpolation method','s: color scheme','c: contour off')
1755	else:
1756	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
1757	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
1758	Page.keyPress = OnPlotKeyPress
1759	PatternId = G2frame.PatternId
1760	PickId = G2frame.PickId
1761	Plot.set_title(type)
1762	if type == 'G(R)':
1763	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
1764	else:
1765	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
1766	Plot.set_ylabel(r''+type,fontsize=14)
1767	colors=['b','g','r','c','m','k']
1768	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
1769	Pattern = []
1770	if G2frame.SinglePlot:
1771	name = G2frame.PatternTree.GetItemText(PatternId)
1772	name = type+name[4:]
1773	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
1774	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1775	if Pattern:
1776	Pattern.append(name)
1777	PlotList = [Pattern,]
1778	else:
1779	PlotList = []
1780	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1781	while item:
1782	if 'PDF' in G2frame.PatternTree.GetItemText(item):
1783	name = type+G2frame.PatternTree.GetItemText(item)[4:]
1784	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
1785	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1786	if Pattern:
1787	Pattern.append(name)
1788	PlotList.append(Pattern)
1789	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1790	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
1791	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
1792	Xb = [0.,10.]
1793	Yb = [0.,-40.np.pinumbDen]
1794	Ymax = 1.0
1795	lenX = 0
1796	for Pattern in PlotList:
1797	xye = Pattern[1]
1798	Ymax = max(Ymax,max(xye[1]))
1799	offset = G2frame.Offset[0]*Ymax/100.0
1800	if G2frame.Contour:
1801	ContourZ = []
1802	ContourY = []
1803	Nseq = 0
1804	for N,Pattern in enumerate(PlotList):
1805	xye = Pattern[1]
1806	if PickId:
1807	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1808	X = xye[0]
1809	if not lenX:
1810	lenX = len(X)
1811	Y = xye[1]+offset*N
1812	if G2frame.Contour:
1813	if lenX == len(X):
1814	ContourY.append(N)
1815	ContourZ.append(Y)
1816	ContourX = X
1817	Nseq += 1
1818	Plot.set_ylabel('Data sequence',fontsize=12)
1819	else:
1820	X = xye[0]+G2frame.Offset[1].005N
1821	if ifpicked:
1822	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1823	Page.canvas.SetToolTipString('')
1824	else:
1825	if G2frame.Legend:
1826	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
1827	else:
1828	Plot.plot(X,Y,colors[N%6],picker=False)
1829	if type == 'G(R)':
1830	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
1831	elif type == 'F(Q)':
1832	Plot.axhline(0.,color=wx.BLACK)
1833	elif type == 'S(Q)':
1834	Plot.axhline(1.,color=wx.BLACK)
1835	if G2frame.Contour:
1836	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1837	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1838	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1839	Page.figure.colorbar(Img)
1840	elif G2frame.Legend:
1841	Plot.legend(loc='best')
1842	if not newPlot:
1843	Page.toolbar.push_current()
1844	Plot.set_xlim(xylim[0])
1845	Plot.set_ylim(xylim[1])
1846	xylim = []
1847	Page.toolbar.push_current()
1848	Page.toolbar.draw()
1849	else:
1850	Page.canvas.draw()
1851
1852	################################################################################
1853	##### PlotCalib
1854	################################################################################
1855
1856	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
1857	'''plot of CW or TOF peak calibration
1858	'''
1859	def OnMotion(event):
1860	xpos = event.xdata
1861	if xpos: #avoid out of frame mouse position
1862	ypos = event.ydata
1863	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1864	try:
1865	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
1866	except TypeError:
1867	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
1868	found = []
1869	wid = 1
1870	view = Page.toolbar._views.forward()
1871	if view:
1872	view = view[0][:2]
1873	wid = view[1]-view[0]
1874	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
1875	if len(found):
1876	pos = found[0][1]
1877	if 'C' in Inst['Type'][0]:
1878	Page.canvas.SetToolTipString('position=%.4f'%(pos))
1879	else:
1880	Page.canvas.SetToolTipString('position=%.2f'%(pos))
1881	else:
1882	Page.canvas.SetToolTipString('')
1883
1884	Title = 'Position calibration'
1885	try:
1886	plotNum = G2frame.G2plotNB.plotList.index(Title)
1887	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1888	if not newPlot:
1889	Plot = Page.figure.gca()
1890	xylim = Plot.get_xlim(),Plot.get_ylim()
1891	Page.figure.clf()
1892	Plot = Page.figure.gca()
1893	except ValueError:
1894	newPlot = True
1895	Plot = G2frame.G2plotNB.addMpl(Title).gca()
1896	plotNum = G2frame.G2plotNB.plotList.index(Title)
1897	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1898	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1899
1900	Page.Choice = None
1901	Page.SetFocus()
1902	G2frame.G2plotNB.status.DestroyChildren()
1903	Plot.set_title(Title)
1904	Plot.set_xlabel(r'd-spacing',fontsize=14)
1905	if 'C' in Inst['Type'][0]:
1906	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
1907	else:
1908	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
1909	for ixy,xyw in enumerate(XY):
1910	if len(xyw) > 2:
1911	X,Y,W = xyw
1912	else:
1913	X,Y = xyw
1914	W = 0.
1915	Yc = G2lat.Dsp2pos(Inst,X)
1916	if 'C' in Inst['Type'][0]:
1917	Y = Y-Yc
1918	E = Sigs[ixy]
1919	bin = W/2.
1920	else:
1921	Y = (Y-Yc)/Yc
1922	E = Sigs[ixy]/Yc
1923	bin = W/(2.*Yc)
1924	if E:
1925	Plot.errorbar(X,Y,ecolor='k',yerr=E)
1926	if ixy:
1927	Plot.plot(X,Y,'kx',picker=3)
1928	else:
1929	Plot.plot(X,Y,'kx',label='peak')
1930	if W:
1931	if ixy:
1932	Plot.plot(X,bin,'b+')
1933	else:
1934	Plot.plot(X,bin,'b+',label='bin width')
1935	Plot.plot(X,-bin,'b+')
1936	Plot.axhline(0.,color='r',linestyle='--')
1937	Plot.legend(loc='best')
1938	if not newPlot:
1939	Page.toolbar.push_current()
1940	Plot.set_xlim(xylim[0])
1941	Plot.set_ylim(xylim[1])
1942	# xylim = []
1943	Page.toolbar.push_current()
1944	Page.toolbar.draw()
1945	else:
1946	Page.canvas.draw()
1947
1948	################################################################################
1949	##### PlotXY
1950	################################################################################
1951
1952	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
1953	'''simple plot of xy data, used for diagnostic purposes
1954	'''
1955	def OnMotion(event):
1956	xpos = event.xdata
1957	if xpos: #avoid out of frame mouse position
1958	ypos = event.ydata
1959	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1960	try:
1961	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
1962	except TypeError:
1963	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
1964
1965	try:
1966	plotNum = G2frame.G2plotNB.plotList.index(Title)
1967	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1968	if not newPlot:
1969	Plot = Page.figure.gca()
1970	xylim = Plot.get_xlim(),Plot.get_ylim()
1971	Page.figure.clf()
1972	Plot = Page.figure.gca()
1973	except ValueError:
1974	newPlot = True
1975	Plot = G2frame.G2plotNB.addMpl(Title).gca()
1976	plotNum = G2frame.G2plotNB.plotList.index(Title)
1977	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1978	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1979
1980	Page.Choice = None
1981	Page.SetFocus()
1982	G2frame.G2plotNB.status.DestroyChildren()
1983	Plot.set_title(Title)
1984	if labelX:
1985	Plot.set_xlabel(r''+labelX,fontsize=14)
1986	else:
1987	Plot.set_xlabel(r'X',fontsize=14)
1988	if labelY:
1989	Plot.set_ylabel(r''+labelY,fontsize=14)
1990	else:
1991	Plot.set_ylabel(r'Y',fontsize=14)
1992	colors=['b','g','r','c','m','k']
1993	for ixy,xy in enumerate(XY):
1994	X,Y = xy
1995	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
1996	if len(XY2):
1997	for ixy,xy in enumerate(XY2):
1998	X,Y = xy
1999	Plot.plot(X,Y,colors[ixy%6],picker=False)
2000	if not newPlot:
2001	Page.toolbar.push_current()
2002	Plot.set_xlim(xylim[0])
2003	Plot.set_ylim(xylim[1])
2004	xylim = []
2005	Page.toolbar.push_current()
2006	Page.toolbar.draw()
2007	else:
2008	Page.canvas.draw()
2009
2010	################################################################################
2011	##### PlotStrain
2012	################################################################################
2013
2014	def PlotStrain(G2frame,data,newPlot=False):
2015	'''plot of strain data, used for diagnostic purposes
2016	'''
2017	def OnMotion(event):
2018	xpos = event.xdata
2019	if xpos: #avoid out of frame mouse position
2020	ypos = event.ydata
2021	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2022	try:
2023	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2024	except TypeError:
2025	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2026
2027	try:
2028	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2029	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2030	if not newPlot:
2031	Plot = Page.figure.gca()
2032	xylim = Plot.get_xlim(),Plot.get_ylim()
2033	Page.figure.clf()
2034	Plot = Page.figure.gca()
2035	except ValueError:
2036	newPlot = True
2037	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2038	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2039	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2040	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2041
2042	Page.Choice = None
2043	Page.SetFocus()
2044	G2frame.G2plotNB.status.DestroyChildren()
2045	Plot.set_title('Strain')
2046	Plot.set_ylabel(r'd-spacing',fontsize=14)
2047	Plot.set_xlabel(r'Azimuth',fontsize=14)
2048	colors=['b','g','r','c','m','k']
2049	for N,item in enumerate(data['d-zero']):
2050	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2051	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2052	Y,X = np.array(item['ImtaCalc'])
2053	Plot.plot(X,Y,colors[N%6],picker=False)
2054	if not newPlot:
2055	Page.toolbar.push_current()
2056	Plot.set_xlim(xylim[0])
2057	Plot.set_ylim(xylim[1])
2058	xylim = []
2059	Page.toolbar.push_current()
2060	Page.toolbar.draw()
2061	else:
2062	Page.canvas.draw()
2063
2064	################################################################################
2065	##### PlotSASDSizeDist
2066	################################################################################
2067
2068	def PlotSASDSizeDist(G2frame):
2069
2070	def OnPageChanged(event):
2071	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2072	if 'Powder' in PlotText:
2073	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2074	elif 'Size' in PlotText:
2075	PlotSASDSizeDist(G2frame)
2076
2077	def OnMotion(event):
2078	xpos = event.xdata
2079	if xpos: #avoid out of frame mouse position
2080	ypos = event.ydata
2081	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2082	try:
2083	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2084	except TypeError:
2085	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2086
2087	try:
2088	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2089	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2090	Page.figure.clf()
2091	Plot = Page.figure.gca() #get a fresh plot after clf()
2092	except ValueError:
2093	newPlot = True
2094	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2095	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2096	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2097	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2098	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2099	Page.Choice = None
2100	Page.SetFocus()
2101	PatternId = G2frame.PatternId
2102	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2103	Bins,Dbins,BinMag = data['Size']['Distribution']
2104	Plot.set_title('Size Distribution')
2105	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2106	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2107	if data['Size']['logBins']:
2108	Plot.set_xscale("log",nonposy='mask')
2109	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2110	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2111	if 'Size Calc' in data:
2112	Rbins,Dist = data['Size Calc']
2113	for i in range(len(Rbins)):
2114	if len(Rbins[i]):
2115	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2116	Page.canvas.draw()
2117
2118	################################################################################
2119	##### PlotPowderLines
2120	################################################################################
2121
2122	def PlotPowderLines(G2frame):
2123	''' plotting of powder lines (i.e. no powder pattern) as sticks
2124	'''
2125	global HKL
2126
2127	def OnMotion(event):
2128	xpos = event.xdata
2129	if xpos: #avoid out of frame mouse position
2130	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2131	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2132	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2133	found = []
2134	if len(HKL):
2135	view = Page.toolbar._views.forward()[0][:2]
2136	wid = view[1]-view[0]
2137	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
2138	if len(found):
2139	h,k,l = found[0][:3]
2140	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2141	else:
2142	Page.canvas.SetToolTipString('')
2143
2144	try:
2145	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2146	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2147	Page.figure.clf()
2148	Plot = Page.figure.gca()
2149	except ValueError:
2150	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2151	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2152	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2153	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2154
2155	Page.Choice = None
2156	Page.SetFocus()
2157	Plot.set_title('Powder Pattern Lines')
2158	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2159	PickId = G2frame.PickId
2160	PatternId = G2frame.PatternId
2161	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2162	for peak in peaks:
2163	Plot.axvline(peak[0],color='b')
2164	HKL = np.array(G2frame.HKL)
2165	for hkl in G2frame.HKL:
2166	Plot.axvline(hkl[5],color='r',dashes=(5,5))
2167	xmin = peaks[0][0]
2168	xmax = peaks[-1][0]
2169	delt = xmax-xmin
2170	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2171	Plot.set_xlim(xlim)
2172	Page.canvas.draw()
2173	Page.toolbar.push_current()
2174
2175	################################################################################
2176	##### PlotPeakWidths
2177	################################################################################
2178
2179	def PlotPeakWidths(G2frame):
2180	''' Plotting of instrument broadening terms as function of 2-theta
2181	Seen when "Instrument Parameters" chosen from powder pattern data tree
2182	'''
2183	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2184	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2185	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.)
2186	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2187	PatternId = G2frame.PatternId
2188	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2189	if limitID:
2190	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2191	else:
2192	return
2193	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2194	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2195	if 'C' in Parms['Type'][0]:
2196	lam = G2mth.getWave(Parms)
2197	else:
2198	difC = Parms['difC'][0]
2199	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2200	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2201	except TypeError:
2202	print "Your peak list needs reformatting...",
2203	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2204	G2frame.PatternTree.SelectItem(item)
2205	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2206	G2frame.PatternTree.SelectItem(item)
2207	print "done"
2208	return
2209	try:
2210	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2211	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2212	Page.figure.clf()
2213	Plot = Page.figure.gca()
2214	except ValueError:
2215	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2216	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2217	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2218	Page.Choice = None
2219	Page.SetFocus()
2220
2221	Page.canvas.SetToolTipString('')
2222	colors=['b','g','r','c','m','k']
2223	X = []
2224	Y = []
2225	Z = []
2226	W = []
2227	if 'C' in Parms['Type'][0]:
2228	Plot.set_title('Instrument and sample peak widths')
2229	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2230	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2231	try:
2232	Xmin,Xmax = limits[1]
2233	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2234	Q = 4.np.pinpsind(X/2.)/lam
2235	Z = np.ones_like(X)
2236	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2237	s = 1.17741np.sqrt(data[4])np.pi/18000.
2238	g = data[6]*np.pi/18000.
2239	G = G2pwd.getgamFW(g,s)
2240	Y = s/nptand(X/2.)
2241	Z = g/nptand(X/2.)
2242	W = G/nptand(X/2.)
2243	Plot.plot(Q,Y,color='r',label='Gaussian')
2244	Plot.plot(Q,Z,color='g',label='Lorentzian')
2245	Plot.plot(Q,W,color='b',label='G+L')
2246
2247	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2248	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2249	gf = fit[6]*np.pi/18000.
2250	Gf = G2pwd.getgamFW(gf,sf)
2251	Yf = sf/nptand(X/2.)
2252	Zf = gf/nptand(X/2.)
2253	Wf = Gf/nptand(X/2.)
2254	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2255	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2256	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2257
2258	X = []
2259	Y = []
2260	Z = []
2261	W = []
2262	V = []
2263	for peak in peaks:
2264	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2265	try:
2266	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2267	except ValueError:
2268	s = 0.01
2269	g = peak[6]*math.pi/18000.
2270	G = G2pwd.getgamFW(g,s)
2271	Y.append(s/tand(peak[0]/2.))
2272	Z.append(g/tand(peak[0]/2.))
2273	W.append(G/tand(peak[0]/2.))
2274	if len(peaks):
2275	Plot.plot(X,Y,'+',color='r',label='G peak')
2276	Plot.plot(X,Z,'+',color='g',label='L peak')
2277	Plot.plot(X,W,'+',color='b',label='G+L peak')
2278	Plot.legend(loc='best')
2279	Page.canvas.draw()
2280	except ValueError:
2281	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2282	'%.3f'%(2*theta)
2283	G2frame.G2plotNB.Delete('Peak Widths')
2284	else: #'T'OF
2285	Plot.set_title('Instrument and sample peak coefficients')
2286	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2287	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2288	Xmin,Xmax = limits[1]
2289	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2290	Z = np.ones_like(T)
2291	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2292	ds = T/difC
2293	Q = 2.*np.pi/ds
2294	A = data[4]
2295	B = data[6]
2296	S = 1.17741*np.sqrt(data[8])/T
2297	G = data[10]/T
2298	Plot.plot(Q,A,color='r',label='Alpha')
2299	Plot.plot(Q,B,color='g',label='Beta')
2300	Plot.plot(Q,S,color='b',label='Gaussian')
2301	Plot.plot(Q,G,color='m',label='Lorentzian')
2302
2303	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2304	ds = T/difC
2305	Q = 2.*np.pi/ds
2306	Af = fit[4]
2307	Bf = fit[6]
2308	Sf = 1.17741*np.sqrt(fit[8])/T
2309	Gf = fit[10]/T
2310	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2311	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2312	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2313	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2314
2315	T = []
2316	A = []
2317	B = []
2318	S = []
2319	G = []
2320	W = []
2321	Q = []
2322	V = []
2323	for peak in peaks:
2324	T.append(peak[0])
2325	A.append(peak[4])
2326	B.append(peak[6])
2327	Q.append(2.np.pidifC/peak[0])
2328	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2329	G.append(peak[10]/peak[0])
2330
2331
2332	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2333	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2334	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2335	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2336	Plot.legend(loc='best')
2337	Page.canvas.draw()
2338
2339
2340	################################################################################
2341	##### PlotSizeStrainPO
2342	################################################################################
2343
2344	def PlotSizeStrainPO(G2frame,data,Start=False):
2345	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2346	'''
2347
2348	PatternId = G2frame.PatternId
2349	generalData = data['General']
2350	SGData = generalData['SGData']
2351	SGLaue = SGData['SGLaue']
2352	if Start: #initialize the spherical harmonics qlmn arrays
2353	ptx.pyqlmninit()
2354	Start = False
2355	# MuStrKeys = G2spc.MustrainNames(SGData)
2356	cell = generalData['Cell'][1:]
2357	A,B = G2lat.cell2AB(cell[:6])
2358	Vol = cell[6]
2359	useList = data['Histograms']
2360	phase = generalData['Name']
2361	plotType = generalData['Data plot type']
2362	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2363	for ptype in plotDict:
2364	G2frame.G2plotNB.Delete(ptype)
2365	if plotType in ['None']:
2366	return
2367
2368	for item in useList:
2369	if useList[item]['Show']:
2370	break
2371	else:
2372	return #nothing to show!!
2373
2374	numPlots = len(useList)
2375
2376	if plotType in ['Mustrain','Size']:
2377	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2378	else:
2379	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2380	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2381	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2382	Page.Choice = None
2383	Page.SetFocus()
2384	G2frame.G2plotNB.status.SetStatusText('',1)
2385	if not Page.IsShown():
2386	Page.Show()
2387
2388	for item in useList:
2389	if useList[item]['Show']:
2390	PHI = np.linspace(0.,360.,30,True)
2391	PSI = np.linspace(0.,180.,30,True)
2392	X = np.outer(npsind(PHI),npsind(PSI))
2393	Y = np.outer(npcosd(PHI),npsind(PSI))
2394	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2395	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2396	coeff = useList[item][plotDict[plotType]]
2397	except KeyError:
2398	break
2399	if plotType in ['Mustrain','Size']:
2400	if coeff[0] == 'isotropic':
2401	X *= coeff[1][0]
2402	Y *= coeff[1][0]
2403	Z *= coeff[1][0]
2404	elif coeff[0] == 'uniaxial':
2405
2406	def uniaxCalc(xyz,iso,aniso,axes):
2407	Z = np.array(axes)
2408	cp = abs(np.dot(xyz,Z))
2409	sp = np.sqrt(1.-cp**2)
2410	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2411	return R*xyz
2412
2413	iso,aniso = coeff[1][:2]
2414	axes = np.inner(A,np.array(coeff[3]))
2415	axes /= nl.norm(axes)
2416	Shkl = np.array(coeff[1])
2417	XYZ = np.dstack((X,Y,Z))
2418	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2419	X,Y,Z = np.dsplit(XYZ,3)
2420	X = X[:,:,0]
2421	Y = Y[:,:,0]
2422	Z = Z[:,:,0]
2423
2424	elif coeff[0] == 'ellipsoidal':
2425
2426	def ellipseCalc(xyz,E,R):
2427	XYZ = xyz*E.T
2428	return np.inner(XYZ.T,R)
2429
2430	S6 = coeff[4]
2431	Sij = G2lat.U6toUij(S6)
2432	E,R = nl.eigh(Sij)
2433	XYZ = np.dstack((X,Y,Z))
2434	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2435	X,Y,Z = np.dsplit(XYZ,3)
2436	X = X[:,:,0]
2437	Y = Y[:,:,0]
2438	Z = Z[:,:,0]
2439
2440	elif coeff[0] == 'generalized':
2441
2442	def genMustrain(xyz,SGData,A,Shkl):
2443	uvw = np.inner(A.T,xyz)
2444	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2445	Sum = np.sum(np.multiply(Shkl,Strm))
2446	Sum = np.where(Sum > 0.01,Sum,0.01)
2447	Sum = np.sqrt(Sum)
2448	return Sum*xyz
2449
2450	Shkl = np.array(coeff[4])
2451	if np.any(Shkl):
2452	XYZ = np.dstack((X,Y,Z))
2453	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2454	X,Y,Z = np.dsplit(XYZ,3)
2455	X = X[:,:,0]
2456	Y = Y[:,:,0]
2457	Z = Z[:,:,0]
2458
2459	if np.any(X) and np.any(Y) and np.any(Z):
2460	errFlags = np.seterr(all='ignore')
2461	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2462	np.seterr(all='ignore')
2463	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2464	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2465	Plot.set_xlim3d(XYZlim)
2466	Plot.set_ylim3d(XYZlim)
2467	Plot.set_zlim3d(XYZlim)
2468	Plot.set_aspect('equal')
2469	if plotType == 'Size':
2470	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2471	Plot.set_xlabel(r'X, $\mu$m')
2472	Plot.set_ylabel(r'Y, $\mu$m')
2473	Plot.set_zlabel(r'Z, $\mu$m')
2474	else:
2475	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2476	Plot.set_xlabel(r'X, $\mu$strain')
2477	Plot.set_ylabel(r'Y, $\mu$strain')
2478	Plot.set_zlabel(r'Z, $\mu$strain')
2479	else:
2480	h,k,l = generalData['POhkl']
2481	if coeff[0] == 'MD':
2482	print 'March-Dollase preferred orientation plot'
2483
2484	else:
2485	PH = np.array(generalData['POhkl'])
2486	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2487	SHCoef = {}
2488	for item in coeff[5]:
2489	L,N = eval(item.strip('C'))
2490	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2491	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2492	X = np.linspace(0,90.0,26)
2493	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2494	Plot.plot(X,Y,color='k',label=str(PH))
2495	Plot.legend(loc='best')
2496	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
2497	Plot.set_xlabel(r'$\psi$',fontsize=16)
2498	Plot.set_ylabel('MRD',fontsize=14)
2499	Page.canvas.draw()
2500
2501	################################################################################
2502	##### PlotTexture
2503	################################################################################
2504
2505	def PlotTexture(G2frame,data,Start=False):
2506	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
2507	plotting.
2508	dict generalData contains all phase info needed which is in data
2509	'''
2510
2511	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2512	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2513	PatternId = G2frame.PatternId
2514	generalData = data['General']
2515	SGData = generalData['SGData']
2516	textureData = generalData['SH Texture']
2517	G2frame.G2plotNB.Delete('Texture')
2518	if not textureData['Order']:
2519	return #no plot!!
2520	SHData = generalData['SH Texture']
2521	SHCoef = SHData['SH Coeff'][1]
2522	cell = generalData['Cell'][1:7]
2523	Amat,Bmat = G2lat.cell2AB(cell)
2524	sq2 = 1.0/math.sqrt(2.0)
2525
2526	def rp2xyz(r,p):
2527	z = npcosd(r)
2528	xy = np.sqrt(1.-z**2)
2529	return xynpsind(p),xynpcosd(p),z
2530
2531	def OnMotion(event):
2532	SHData = data['General']['SH Texture']
2533	if event.xdata and event.ydata: #avoid out of frame errors
2534	xpos = event.xdata
2535	ypos = event.ydata
2536	if 'Inverse' in SHData['PlotType']:
2537	r = xpos2+ypos2
2538	if r <= 1.0:
2539	if 'equal' in G2frame.Projection:
2540	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2541	else:
2542	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2543	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2544	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
2545	y,x,z = list(xyz/np.max(np.abs(xyz)))
2546
2547	G2frame.G2plotNB.status.SetFields(['',
2548	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2549
2550	elif 'Axial' in SHData['PlotType']:
2551	pass
2552
2553	else: #ordinary pole figure
2554	z = xpos2+ypos2
2555	if z <= 1.0:
2556	z = np.sqrt(z)
2557	if 'equal' in G2frame.Projection:
2558	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2559	else:
2560	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2561	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2562	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2563
2564	try:
2565	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2566	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2567	Page.figure.clf()
2568	Plot = Page.figure.gca()
2569	if not Page.IsShown():
2570	Page.Show()
2571	except ValueError:
2572	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2573	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2574	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2575	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2576
2577	Page.Choice = None
2578	Page.SetFocus()
2579	G2frame.G2plotNB.status.SetFields(['',''])
2580	PH = np.array(SHData['PFhkl'])
2581	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2582	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2583	PX = np.array(SHData['PFxyz'])
2584	gam = atan2d(PX[0],PX[1])
2585	xy = math.sqrt(PX[0]2+PX[1]2)
2586	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2587	psi = asind(xy/xyz)
2588	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2589	if 'Axial' in SHData['PlotType']:
2590	X = np.linspace(0,90.0,26)
2591	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2592	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2593	Plot.legend(loc='best')
2594	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
2595	Plot.set_xlabel(r'$\psi$',fontsize=16)
2596	Plot.set_ylabel('MRD',fontsize=14)
2597
2598	else:
2599	npts = 201
2600	if 'Inverse' in SHData['PlotType']:
2601	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2602	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2603	if 'equal' in G2frame.Projection:
2604	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2605	else:
2606	R = np.where(R <= 1.,2.*npatand(R),0.0)
2607	Z = np.zeros_like(R)
2608	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2609	Z = np.reshape(Z,(npts,npts))
2610	CS = Plot.contour(Y,X,Z,aspect='equal')
2611	Plot.clabel(CS,fontsize=9,inline=1)
2612	try:
2613	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2614	except ValueError:
2615	pass
2616	Page.figure.colorbar(Img)
2617	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
2618	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2619
2620	else:
2621	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2622	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2623	if 'equal' in G2frame.Projection:
2624	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2625	else:
2626	R = np.where(R <= 1.,2.*npatand(R),0.0)
2627	Z = np.zeros_like(R)
2628	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2629	Z = np.reshape(Z,(npts,npts))
2630	try:
2631	CS = Plot.contour(Y,X,Z,aspect='equal')
2632	Plot.clabel(CS,fontsize=9,inline=1)
2633	except ValueError:
2634	pass
2635	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2636	Page.figure.colorbar(Img)
2637	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
2638	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2639	Page.canvas.draw()
2640
2641	################################################################################
2642	##### PlotCovariance
2643	################################################################################
2644
2645	def PlotCovariance(G2frame,Data):
2646	'needs a doc string'
2647	if not Data:
2648	print 'No covariance matrix available'
2649	return
2650	varyList = Data['varyList']
2651	values = Data['variables']
2652	Xmax = len(varyList)
2653	covMatrix = Data['covMatrix']
2654	sig = np.sqrt(np.diag(covMatrix))
2655	xvar = np.outer(sig,np.ones_like(sig))
2656	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
2657	title = ' for\n'+Data['title']
2658	newAtomDict = Data.get('newAtomDict',{})
2659
2660
2661	def OnPlotKeyPress(event):
2662	newPlot = False
2663	if event.key == 's':
2664	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2665	choice.sort()
2666	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2667	if dlg.ShowModal() == wx.ID_OK:
2668	sel = dlg.GetSelection()
2669	G2frame.VcovColor = choice[sel]
2670	else:
2671	G2frame.VcovColor = 'RdYlGn'
2672	dlg.Destroy()
2673	PlotCovariance(G2frame,Data)
2674
2675	def OnMotion(event):
2676	#there is a problem here - reports wrong values
2677	if event.button:
2678	ytics = imgAx.get_yticks()
2679	ytics = np.where(ytics<len(varyList),ytics,-1)
2680	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
2681	imgAx.set_yticklabels(ylabs)
2682	if event.xdata and event.ydata: #avoid out of frame errors
2683	xpos = int(event.xdata+.5)
2684	ypos = int(event.ydata+.5)
2685	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
2686	if xpos == ypos:
2687	value = values[xpos]
2688	name = varyList[xpos]
2689	if varyList[xpos] in newAtomDict:
2690	name,value = newAtomDict[name]
2691	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
2692	else:
2693	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
2694	Page.canvas.SetToolTipString(msg)
2695	G2frame.G2plotNB.status.SetFields(['',msg])
2696
2697	try:
2698	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2699	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2700	Page.figure.clf()
2701	Plot = Page.figure.gca()
2702	if not Page.IsShown():
2703	Page.Show()
2704	except ValueError:
2705	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
2706	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2707	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2708	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2709	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2710	Page.Choice = ['s: to change colors']
2711	Page.keyPress = OnPlotKeyPress
2712	Page.SetFocus()
2713	G2frame.G2plotNB.status.SetFields(['',''])
2714	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
2715	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
2716	vmin=-1.,vmax=1.)
2717	imgAx = Img.get_axes()
2718	ytics = imgAx.get_yticks()
2719	ylabs = [varyList[int(i)] for i in ytics[:-1]]
2720	imgAx.set_yticklabels(ylabs)
2721	colorBar = Page.figure.colorbar(Img)
2722	Plot.set_title('V-Cov matrix'+title)
2723	Plot.set_xlabel('Variable number')
2724	Plot.set_ylabel('Variable name')
2725	Page.canvas.draw()
2726
2727	################################################################################
2728	##### PlotTorsion
2729	################################################################################
2730
2731	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
2732	'needs a doc string'
2733
2734	global names
2735	names = Names
2736	sum = np.sum(Torsion)
2737	torsion = np.log(2*Torsion+1.)/sum
2738	tMin = np.min(torsion)
2739	tMax = np.max(torsion)
2740	torsion = 3.*(torsion-tMin)/(tMax-tMin)
2741	X = np.linspace(0.,360.,num=45)
2742
2743	def OnPick(event):
2744	ind = event.ind[0]
2745	msg = 'atoms:'+names[ind]
2746	Page.canvas.SetToolTipString(msg)
2747	try:
2748	page = G2frame.dataDisplay.GetSelection()
2749	except:
2750	return
2751	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
2752	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
2753	torGrid.ClearSelection()
2754	for row in range(torGrid.GetNumberRows()):
2755	if names[ind] in torGrid.GetCellValue(row,0):
2756	torGrid.SelectRow(row)
2757	torGrid.ForceRefresh()
2758
2759	def OnMotion(event):
2760	if event.xdata and event.ydata: #avoid out of frame errors
2761	xpos = event.xdata
2762	ypos = event.ydata
2763	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
2764	Page.canvas.SetToolTipString(msg)
2765
2766	try:
2767	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
2768	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2769	Page.figure.clf()
2770	Plot = Page.figure.gca()
2771	if not Page.IsShown():
2772	Page.Show()
2773	except ValueError:
2774	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
2775	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
2776	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2777	Page.canvas.mpl_connect('pick_event', OnPick)
2778	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2779
2780	Page.SetFocus()
2781	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
2782	Plot.plot(X,torsion,'b+')
2783	if len(Coeff):
2784	X2 = np.linspace(0.,360.,45)
2785	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
2786	Plot.plot(X2,Y2,'r')
2787	if len(Angles):
2788	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
2789	Plot.plot(Angles,Eval,'ro',picker=5)
2790	Plot.set_xlim((0.,360.))
2791	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
2792	Plot.set_xlabel('angle',fontsize=16)
2793	Plot.set_ylabel('Energy',fontsize=16)
2794	Page.canvas.draw()
2795
2796	################################################################################
2797	##### PlotRama
2798	################################################################################
2799
2800	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
2801	'needs a doc string'
2802
2803	global names
2804	names = Names
2805	rama = np.log(2*Rama+1.)
2806	ramaMax = np.max(rama)
2807	rama = np.reshape(rama,(45,45))
2808	global Phi,Psi
2809	Phi = []
2810	Psi = []
2811
2812	def OnPlotKeyPress(event):
2813	newPlot = False
2814	if event.key == 's':
2815	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2816	choice.sort()
2817	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2818	if dlg.ShowModal() == wx.ID_OK:
2819	sel = dlg.GetSelection()
2820	G2frame.RamaColor = choice[sel]
2821	else:
2822	G2frame.RamaColor = 'RdYlGn'
2823	dlg.Destroy()
2824	PlotRama(G2frame,phaseName,Rama)
2825
2826	def OnPick(event):
2827	ind = event.ind[0]
2828	msg = 'atoms:'+names[ind]
2829	Page.canvas.SetToolTipString(msg)
2830	try:
2831	page = G2frame.dataDisplay.GetSelection()
2832	except:
2833	return
2834	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
2835	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
2836	ramaGrid.ClearSelection()
2837	for row in range(ramaGrid.GetNumberRows()):
2838	if names[ind] in ramaGrid.GetCellValue(row,0):
2839	ramaGrid.SelectRow(row)
2840	ramaGrid.ForceRefresh()
2841
2842	def OnMotion(event):
2843	if event.xdata and event.ydata: #avoid out of frame errors
2844	xpos = event.xdata
2845	ypos = event.ydata
2846	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
2847	Page.canvas.SetToolTipString(msg)
2848
2849	try:
2850	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
2851	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2852	Page.figure.clf()
2853	Plot = Page.figure.gca()
2854	if not Page.IsShown():
2855	Page.Show()
2856	except ValueError:
2857	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
2858	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
2859	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2860	Page.canvas.mpl_connect('pick_event', OnPick)
2861	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2862	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2863
2864	Page.Choice = ['s: to change colors']
2865	Page.keyPress = OnPlotKeyPress
2866	Page.SetFocus()
2867	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
2868	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
2869	if RamaName == 'All' or '-1' in RamaName:
2870	if len(Coeff):
2871	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
2872	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
2873	Plot.contour(X,Y,np.reshape(Z,(45,45)))
2874	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
2875	extent=[-180,180,-180,180],origin='lower')
2876	if len(PhiPsi):
2877	Phi,Psi = PhiPsi.T
2878	Phi = np.where(Phi>180.,Phi-360.,Phi)
2879	Psi = np.where(Psi>180.,Psi-360.,Psi)
2880	Plot.plot(Phi,Psi,'ro',picker=5)
2881	Plot.set_xlim((-180.,180.))
2882	Plot.set_ylim((-180.,180.))
2883	else:
2884	if len(Coeff):
2885	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
2886	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
2887	Plot.contour(X,Y,np.reshape(Z,(45,45)))
2888	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
2889	extent=[0,360,0,360],origin='lower')
2890	if len(PhiPsi):
2891	Phi,Psi = PhiPsi.T
2892	Plot.plot(Phi,Psi,'ro',picker=5)
2893	Plot.set_xlim((0.,360.))
2894	Plot.set_ylim((0.,360.))
2895	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
2896	Plot.set_xlabel(r'$\phi$',fontsize=16)
2897	Plot.set_ylabel(r'$\psi$',fontsize=16)
2898	colorBar = Page.figure.colorbar(Img)
2899	Page.canvas.draw()
2900
2901
2902	################################################################################
2903	##### PlotSeq
2904	################################################################################
2905	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
2906	'''Plot a result from a sequential refinement
2907
2908	:param wx.Frame G2frame: The main GSAS-II tree "window"
2909	:param list ColumnList: list of int values corresponding to columns
2910	selected as y values
2911	:param function TableGet: a function that takes a column number
2912	as argument and returns the column label, the values and there ESDs (or None)
2913	:param function SelectX: a function that returns a selected column
2914	number (or None) as the X-axis selection
2915	'''
2916	global Title,xLabel,yLabel
2917	xLabel = yLabel = Title = ''
2918	def OnMotion(event):
2919	if event.xdata and event.ydata: #avoid out of frame errors
2920	xpos = event.xdata
2921	ypos = event.ydata
2922	msg = '%5.3f %.6g'%(xpos,ypos)
2923	Page.canvas.SetToolTipString(msg)
2924
2925	def OnKeyPress(event):
2926	global Title,xLabel,yLabel
2927	if event.key == 's':
2928	G2frame.seqXaxis = G2frame.seqXselect()
2929	Draw()
2930	elif event.key == 't':
2931	dlg = G2gd.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
2932	[Title,xLabel,yLabel])
2933	if dlg.Show():
2934	Title,xLabel,yLabel = dlg.GetValues()
2935	dlg.Destroy()
2936	Draw()
2937
2938	def Draw():
2939	global Title,xLabel,yLabel
2940	Page.SetFocus()
2941	G2frame.G2plotNB.status.SetStatusText('press s to select X axis, t to change titles',1)
2942	Plot.clear()
2943	if G2frame.seqXaxis is not None:
2944	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
2945	else:
2946	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
2947	xName = 'Data sequence number'
2948	for col in Page.seqYaxisList:
2949	name,Y,sig = Page.seqTableGet(col)
2950	if sig:
2951	if G2frame.seqReverse and not G2frame.seqXaxis:
2952	Y = Y[::-1]
2953	sig = sig[::-1]
2954	Plot.errorbar(X,Y,yerr=sig,label=name)
2955	else:
2956	if G2frame.seqReverse and not G2frame.seqXaxis:
2957	Y = Y[::-1]
2958	Plot.plot(X,Y)
2959	Plot.plot(X,Y,'o',label=name)
2960	if Page.fitvals:
2961	if G2frame.seqReverse and not G2frame.seqXaxis:
2962	Page.fitvals = Page.fitvals[::-1]
2963	Plot.plot(X,Page.fitvals,label='Fit')
2964
2965	Plot.legend(loc='best')
2966	print Title,xLabel,yLabel
2967	if Title:
2968	Plot.set_title(Title)
2969	else:
2970	Plot.set_title('')
2971	if xLabel:
2972	Plot.set_xlabel(xLabel)
2973	else:
2974	Plot.set_xlabel(xName)
2975	if yLabel:
2976	Plot.set_ylabel(yLabel)
2977	else:
2978	Plot.set_ylabel('Parameter values')
2979	Page.canvas.draw()
2980
2981	G2frame.seqXselect = SelectX
2982	try:
2983	G2frame.seqXaxis
2984	except:
2985	G2frame.seqXaxis = None
2986
2987	if fitnum is None:
2988	label = 'Sequential refinement'
2989	else:
2990	label = 'Parametric fit #'+str(fitnum+1)
2991	try:
2992	plotNum = G2frame.G2plotNB.plotList.index(label)
2993	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2994	Page.figure.clf()
2995	Plot = Page.figure.gca()
2996	if not Page.IsShown():
2997	Page.Show()
2998	except ValueError:
2999	Plot = G2frame.G2plotNB.addMpl(label).gca()
3000	plotNum = G2frame.G2plotNB.plotList.index(label)
3001	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3002	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3003	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3004	Page.Choice = ['s - select x-axis','t - change titles',]
3005	Page.keyPress = OnKeyPress
3006	Page.seqYaxisList = ColumnList
3007	Page.seqTableGet = TableGet
3008	Page.fitvals = fitvals
3009
3010	Draw()
3011	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3012
3013	################################################################################
3014	##### PlotExposedImage & PlotImage
3015	################################################################################
3016
3017	def PlotExposedImage(G2frame,newPlot=False,event=None):
3018	'''General access module for 2D image plotting
3019	'''
3020	plotNo = G2frame.G2plotNB.nb.GetSelection()
3021	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3022	PlotImage(G2frame,newPlot,event,newImage=True)
3023	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3024	PlotIntegration(G2frame,newPlot,event)
3025
3026	def OnStartMask(G2frame):
3027	'''Initiate the start of a Frame or Polygon map
3028
3029	:param wx.Frame G2frame: The main GSAS-II tree "window"
3030	:param str eventkey: a single letter ('f' or 'p') that
3031	determines what type of mask is created.
3032	'''
3033	Masks = G2frame.PatternTree.GetItemPyData(
3034	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3035	if G2frame.MaskKey == 'f':
3036	Masks['Frames'] = []
3037	elif G2frame.MaskKey == 'p':
3038	Masks['Polygons'].append([])
3039	elif G2frame.MaskKey == 's':
3040	Masks['Points'].append([])
3041	elif G2frame.MaskKey == 'a':
3042	Masks['Arcs'].append([])
3043	elif G2frame.MaskKey == 'r':
3044	Masks['Rings'].append([])
3045	G2imG.UpdateMasks(G2frame,Masks)
3046	PlotImage(G2frame,newImage=True)
3047
3048	def OnStartNewDzero(G2frame):
3049	'''Initiate the start of adding a new d-zero to a strain data set
3050
3051	:param wx.Frame G2frame: The main GSAS-II tree "window"
3052	:param str eventkey: a single letter ('a') that
3053	triggers the addition of a d-zero.
3054	'''
3055	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3056	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3057	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3058	return data
3059
3060	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3061	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3062	masks, etc.
3063	'''
3064	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3065	import numpy.ma as ma
3066	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3067	global Data,Masks,StrSta
3068	colors=['b','g','r','c','m','k']
3069	Data = G2frame.PatternTree.GetItemPyData(
3070	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3071	# patch
3072	if 'invert_x' not in Data:
3073	Data['invert_x'] = False
3074	Data['invert_y'] = True
3075	# end patch
3076	Masks = G2frame.PatternTree.GetItemPyData(
3077	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3078	try: #may be absent
3079	StrSta = G2frame.PatternTree.GetItemPyData(
3080	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3081	except TypeError: #is missing
3082	StrSta = {}
3083
3084	def OnImMotion(event):
3085	Page.canvas.SetToolTipString('')
3086	sizexy = Data['size']
3087	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3088	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3089	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3090	item = G2frame.itemPicked
3091	pixelSize = Data['pixelSize']
3092	scalex = 1000./pixelSize[0]
3093	scaley = 1000./pixelSize[1]
3094	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3095	if 'Text' in str(item):
3096	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3097	else:
3098	xcent,ycent = Data['center']
3099	xpos = event.xdata-xcent
3100	ypos = event.ydata-ycent
3101	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3102	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3103	Page.canvas.SetToolTipString('%6d deg'%(azm))
3104	elif 'line1' in str(item) or 'line2' in str(item):
3105	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3106	else:
3107	xpos = event.xdata
3108	ypos = event.ydata
3109	xpix = xpos*scalex
3110	ypix = ypos*scaley
3111	Int = 0
3112	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3113	Int = G2frame.ImageZ[ypix][xpix]
3114	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3115	Q = 2.*math.pi/dsp
3116	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3117	if G2frame.MaskKey in ['p','f']:
3118	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3119	elif G2frame.StrainKey:
3120	fields[0] = 'd-zero pick active'
3121	G2frame.G2plotNB.status.SetFields(fields)
3122
3123	def OnImPlotKeyPress(event):
3124	try:
3125	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3126	except TypeError:
3127	return
3128	if PickName == 'Masks':
3129	if event.key in ['l','p','f','s','a','r']:
3130	G2frame.MaskKey = event.key
3131	OnStartMask(G2frame)
3132	PlotImage(G2frame,newPlot=False)
3133
3134	elif PickName == 'Stress/Strain':
3135	if event.key in ['a',]:
3136	G2frame.StrainKey = event.key
3137	StrSta = OnStartNewDzero(G2frame)
3138	PlotImage(G2frame,newPlot=False)
3139
3140	elif PickName == 'Image Controls':
3141	if event.key in ['c',]:
3142	Xpos = event.xdata
3143	if not Xpos: #got point out of frame
3144	return
3145	Ypos = event.ydata
3146	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3147	'Center change',style=wx.OK\|wx.CANCEL)
3148	try:
3149	if dlg.ShowModal() == wx.ID_OK:
3150	print 'move center to: ',Xpos,Ypos
3151	Data['center'] = [Xpos,Ypos]
3152	G2imG.UpdateImageControls(G2frame,Data,Masks)
3153	PlotImage(G2frame,newPlot=False)
3154	finally:
3155	dlg.Destroy()
3156	return
3157	elif event.key == 'l':
3158	G2frame.logPlot = not G2frame.logPlot
3159	elif event.key in ['x',]:
3160	Data['invert_x'] = not Data['invert_x']
3161	elif event.key in ['y',]:
3162	Data['invert_y'] = not Data['invert_y']
3163	PlotImage(G2frame,newPlot=True)
3164
3165	def OnKeyBox(event):
3166	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3167	event.key = cb.GetValue()[0]
3168	cb.SetValue(' key press')
3169	if event.key in ['l','s','a','r','p','x','y']:
3170	wx.CallAfter(OnImPlotKeyPress,event)
3171	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3172
3173	def OnImPick(event):
3174	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3175	return
3176	if G2frame.itemPicked is not None: return
3177	G2frame.itemPicked = event.artist
3178	G2frame.mousePicked = event.mouseevent
3179
3180	def OnImRelease(event):
3181	try:
3182	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3183	except TypeError:
3184	return
3185	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3186	return
3187	pixelSize = Data['pixelSize']
3188	scalex = 1000./pixelSize[0]
3189	scaley = 1000./pixelSize[1]
3190	# pixLimit = Data['pixLimit'] #can be too tight
3191	pixLimit = 20 #this makes the search box 40x40 pixels
3192	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3193	Xpos = event.xdata
3194	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3195	return
3196	Ypos = event.ydata
3197	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3198	if event.button == 1:
3199	Xpix = Xpos*scalex
3200	Ypix = Ypos*scaley
3201	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ,pixLimit,Xpix,Ypix)
3202	if I and J:
3203	xpos += .5 #shift to pixel center
3204	ypos += .5
3205	xpos /= scalex #convert to mm
3206	ypos /= scaley
3207	Data['ring'].append([xpos,ypos])
3208	elif event.button == 3:
3209	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3210	if G2img.ImageCalibrate(G2frame,Data):
3211	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3212	print 'Calibration successful'
3213	else:
3214	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3215	print 'Calibration failed'
3216	G2frame.ifGetRing = False
3217	G2imG.UpdateImageControls(G2frame,Data,Masks)
3218	return
3219	PlotImage(G2frame,newImage=False)
3220	return
3221	elif G2frame.MaskKey and PickName == 'Masks':
3222	Xpos,Ypos = [event.xdata,event.ydata]
3223	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3224	return
3225	if G2frame.MaskKey == 's' and event.button == 1:
3226	Masks['Points'][-1] = [Xpos,Ypos,1.]
3227	G2frame.MaskKey = ''
3228	elif G2frame.MaskKey == 'r' and event.button == 1:
3229	tth = G2img.GetTth(Xpos,Ypos,Data)
3230	Masks['Rings'][-1] = [tth,0.1]
3231	G2frame.MaskKey = ''
3232	elif G2frame.MaskKey == 'a' and event.button == 1:
3233	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3234	azm = int(azm)
3235	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3236	G2frame.MaskKey = ''
3237	elif G2frame.MaskKey =='p':
3238	polygon = Masks['Polygons'][-1]
3239	if len(polygon) > 2 and event.button == 3:
3240	x0,y0 = polygon[0]
3241	polygon.append([x0,y0])
3242	G2frame.MaskKey = ''
3243	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3244	else:
3245	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3246	polygon.append([Xpos,Ypos])
3247	elif G2frame.MaskKey =='f':
3248	frame = Masks['Frames']
3249	if len(frame) > 2 and event.button == 3:
3250	x0,y0 = frame[0]
3251	frame.append([x0,y0])
3252	G2frame.MaskKey = ''
3253	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3254	else:
3255	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3256	frame.append([Xpos,Ypos])
3257	G2imG.UpdateMasks(G2frame,Masks)
3258	PlotImage(G2frame,newImage=False)
3259	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3260	Xpos,Ypos = [event.xdata,event.ydata]
3261	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3262	return
3263	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3264	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':1.0,
3265	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3266	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ,Data)
3267	if not len(R):
3268	del StrSta['d-zero'][-1]
3269	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3270	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3271	G2frame.StrainKey = ''
3272	G2imG.UpdateStressStrain(G2frame,StrSta)
3273	PlotStrain(G2frame,StrSta)
3274	PlotImage(G2frame,newPlot=False)
3275	else:
3276	Xpos,Ypos = [event.xdata,event.ydata]
3277	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3278	return
3279	if G2frame.ifGetRing: #delete a calibration ring pick
3280	xypos = [Xpos,Ypos]
3281	rings = Data['ring']
3282	for ring in rings:
3283	if np.allclose(ring,xypos,.01,0):
3284	rings.remove(ring)
3285	else:
3286	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3287	itemPicked = str(G2frame.itemPicked)
3288	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3289	if 'line1' in itemPicked:
3290	Data['IOtth'][0] = max(tth,0.001)
3291	elif 'line2' in itemPicked:
3292	Data['IOtth'][1] = tth
3293	elif 'line3' in itemPicked:
3294	Data['LRazimuth'][0] = int(azm)
3295	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3296	Data['LRazimuth'][1] = int(azm)
3297
3298	Data['LRazimuth'][0] %= 360
3299	Data['LRazimuth'][1] %= 360
3300	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3301	Data['LRazimuth'][1] += 360
3302	if Data['fullIntegrate']:
3303	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3304
3305	if Data['IOtth'][0] > Data['IOtth'][1]:
3306	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3307
3308	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3309	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3310	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3311	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3312	elif 'Circle' in itemPicked and PickName == 'Masks':
3313	spots = Masks['Points']
3314	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3315	newPos = np.array([float(newPos[0]),float(newPos[1])])
3316	for spot in spots:
3317	if np.allclose(np.array([spot[:2]]),newPos):
3318	spot[:2] = Xpos,Ypos
3319	G2imG.UpdateMasks(G2frame,Masks)
3320	elif 'Line2D' in itemPicked and PickName == 'Masks':
3321	Obj = G2frame.itemPicked.findobj()
3322	rings = Masks['Rings']
3323	arcs = Masks['Arcs']
3324	polygons = Masks['Polygons']
3325	frame = Masks['Frames']
3326	for ring in G2frame.ringList:
3327	if Obj == ring[0]:
3328	rN = ring[1]
3329	if ring[2] == 'o':
3330	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3331	else:
3332	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3333	for arc in G2frame.arcList:
3334	if Obj == arc[0]:
3335	aN = arc[1]
3336	if arc[2] == 'o':
3337	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3338	elif arc[2] == 'i':
3339	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3340	elif arc[2] == 'l':
3341	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3342	else:
3343	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3344	for poly in G2frame.polyList: #merging points problem here?
3345	if Obj == poly[0]:
3346	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3347	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3348	pN = poly[1]
3349	for i,xy in enumerate(polygons[pN]):
3350	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3351	if event.button == 1:
3352	polygons[pN][i] = Xpos,Ypos
3353	elif event.button == 3:
3354	polygons[pN].insert(i,[Xpos,Ypos])
3355	break
3356	if frame:
3357	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3358	for i,xy in enumerate(frame):
3359	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3360	if event.button == 1:
3361	frame[i] = Xpos,Ypos
3362	elif event.button == 3:
3363	frame.insert(i,[Xpos,Ypos])
3364	break
3365	G2imG.UpdateMasks(G2frame,Masks)
3366	# else: #keep for future debugging
3367	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3368	PlotImage(G2frame,newImage=True)
3369	G2frame.itemPicked = None
3370
3371	try:
3372	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3373	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3374	if not newPlot:
3375	Plot = Page.figure.gca() #get previous powder plot & get limits
3376	xylim = Plot.get_xlim(),Plot.get_ylim()
3377	if newImage:
3378	Page.figure.clf()
3379	Plot = Page.figure.gca() #get a fresh plot after clf()
3380	except ValueError:
3381	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3382	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3383	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3384	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3385	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3386	Page.canvas.mpl_connect('pick_event', OnImPick)
3387	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3388	xylim = []
3389	Page.Choice = None
3390	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3391	Page.SetFocus()
3392	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3393	G2frame.G2plotNB.status.DestroyChildren()
3394	if G2frame.logPlot:
3395	Title = 'log('+Title+')'
3396	Plot.set_title(Title)
3397	try:
3398	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3399	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3400	if G2frame.logPlot:
3401	Page.Choice[1] = 'l: log(I) off'
3402	Page.keyPress = OnImPlotKeyPress
3403	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3404	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3405	'p: polygon mask','f: frame mask',)
3406	if G2frame.logPlot:
3407	Page.Choice[1] = 'l: log(I) off'
3408	Page.keyPress = OnImPlotKeyPress
3409	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3410	Page.Choice = (' key press','a: add new ring',)
3411	Page.keyPress = OnImPlotKeyPress
3412	except TypeError:
3413	pass
3414	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3415	dark = Data.get('dark image',[0,''])
3416	if dark[0]:
3417	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3418	G2frame.root,dark[0]))[1]
3419	if imagefile != G2frame.oldImagefile:
3420	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3421	if not imagefile:
3422	G2frame.G2plotNB.Delete('2D Powder Image')
3423	return
3424	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3425	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3426	if dark[0]:
3427	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3428	G2frame.ImageZ += dark[1]*darkImg
3429	G2frame.oldImagefile = imagefile
3430
3431	imScale = 1
3432	if len(G2frame.ImageZ) > 1024:
3433	imScale = len(G2frame.ImageZ)/1024
3434	sizexy = Data['size']
3435	pixelSize = Data['pixelSize']
3436	scalex = 1000./pixelSize[0]
3437	scaley = 1000./pixelSize[1]
3438	Xmax = sizexy[0]*pixelSize[0]/1000.
3439	Ymax = sizexy[1]*pixelSize[1]/1000.
3440	xlim = (0,Xmax)
3441	ylim = (Ymax,0)
3442	Imin,Imax = Data['range'][1]
3443	acolor = mpl.cm.get_cmap(Data['color'])
3444	xcent,ycent = Data['center']
3445	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3446	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3447	#do threshold mask - "real" mask - others are just bondaries
3448	Zlim = Masks['Thresholds'][1]
3449	wx.BeginBusyCursor()
3450	try:
3451
3452	if newImage:
3453	Imin,Imax = Data['range'][1]
3454	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]),Zlim[1])
3455	MaskA = ma.getmaskarray(MA)
3456	A = G2img.ImageCompress(MA,imScale)
3457	AM = G2img.ImageCompress(MaskA,imScale)
3458	if G2frame.logPlot:
3459	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3460	A = np.where(A>0,np.log(A),0)
3461	AM = np.where(AM>0,np.log(AM),0)
3462	Imin,Imax = [np.amin(A),np.amax(A)]
3463	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3464	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3465	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3466	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3467
3468	Plot.plot(xcent,ycent,'x')
3469	#G2frame.PatternTree.GetItemText(item)
3470	if Data['showLines']:
3471	LRAzim = Data['LRazimuth'] #NB: integers
3472	Nazm = Data['outAzimuths']
3473	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3474	AzmthOff = Data['azmthOff']
3475	IOtth = Data['IOtth']
3476	wave = Data['wavelength']
3477	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3478	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3479	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3480	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3481	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3482	if ellI:
3483	xyI = []
3484	for azm in Azm:
3485	xy = G2img.GetDetectorXY(dspI,azm,Data)
3486	if np.any(xy):
3487	xyI.append(xy)
3488	if len(xyI):
3489	xyI = np.array(xyI)
3490	arcxI,arcyI = xyI.T
3491	Plot.plot(arcxI,arcyI,picker=3)
3492	if ellO:
3493	xyO = []
3494	for azm in Azm:
3495	xy = G2img.GetDetectorXY(dspO,azm,Data)
3496	if np.any(xy):
3497	xyO.append(xy)
3498	if len(xyO):
3499	xyO = np.array(xyO)
3500	arcxO,arcyO = xyO.T
3501	Plot.plot(arcxO,arcyO,picker=3)
3502	if ellO and ellI:
3503	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3504	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3505	for i in range(Nazm):
3506	cake = LRAzim[0]+i*delAzm-AzmthOff
3507	if Data['centerAzm']:
3508	cake += delAzm/2.
3509	ind = np.searchsorted(Azm,cake)
3510	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3511
3512	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3513	for xring,yring in Data['ring']:
3514	Plot.plot(xring,yring,'r+',picker=3)
3515	if Data['setRings']:
3516	N = 0
3517	for ring in Data['rings']:
3518	xring,yring = np.array(ring).T[:2]
3519	Plot.plot(xring,yring,'.',color=colors[N%6])
3520	N += 1
3521	for ellipse in Data['ellipses']: #what about hyperbola?
3522	cent,phi,[width,height],col = ellipse
3523	if width > 0: #ellipses
3524	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3525	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3526	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3527	for N,ring in enumerate(StrSta['d-zero']):
3528	xring,yring = ring['ImxyObs']
3529	Plot.plot(xring,yring,colors[N%6]+'.')
3530	#masks - mask lines numbered after integration limit lines
3531	spots = Masks['Points']
3532	rings = Masks['Rings']
3533	arcs = Masks['Arcs']
3534	polygons = Masks['Polygons']
3535	if 'Frames' not in Masks:
3536	Masks['Frames'] = []
3537	frame = Masks['Frames']
3538	for spot in spots:
3539	if spot:
3540	x,y,d = spot
3541	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
3542	G2frame.ringList = []
3543	for iring,ring in enumerate(rings):
3544	if ring:
3545	tth,thick = ring
3546	wave = Data['wavelength']
3547	xy1 = []
3548	xy2 = []
3549	Azm = np.linspace(0,362,181)
3550	for azm in Azm:
3551	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3552	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3553	x1,y1 = np.array(xy1).T
3554	x2,y2 = np.array(xy2).T
3555	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
3556	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
3557	G2frame.arcList = []
3558	for iarc,arc in enumerate(arcs):
3559	if arc:
3560	tth,azm,thick = arc
3561	wave = Data['wavelength']
3562	xy1 = []
3563	xy2 = []
3564	aR = azm[0],azm[1],azm[1]-azm[0]
3565	if azm[1]-azm[0] > 180:
3566	aR[2] /= 2
3567	Azm = np.linspace(aR[0],aR[1],aR[2])
3568	for azm in Azm:
3569	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3570	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3571	x1,y1 = np.array(xy1).T
3572	x2,y2 = np.array(xy2).T
3573	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
3574	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
3575	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
3576	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
3577	G2frame.polyList = []
3578	for ipoly,polygon in enumerate(polygons):
3579	if polygon:
3580	x,y = np.hsplit(np.array(polygon),2)
3581	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
3582	Plot.plot(x,y,'r')
3583	G2frame.frameList = []
3584	if frame:
3585	x,y = np.hsplit(np.array(frame),2)
3586	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
3587	Plot.plot(x,y,'g')
3588	if newImage:
3589	colorBar = Page.figure.colorbar(Img)
3590	Plot.set_xlim(xlim)
3591	Plot.set_ylim(ylim)
3592	if Data['invert_x']:
3593	Plot.invert_xaxis()
3594	if Data['invert_y']:
3595	Plot.invert_yaxis()
3596	if not newPlot and xylim:
3597	Page.toolbar.push_current()
3598	Plot.set_xlim(xylim[0])
3599	Plot.set_ylim(xylim[1])
3600	xylim = []
3601	Page.toolbar.push_current()
3602	Page.toolbar.draw()
3603	# patch for wx 2.9 on Mac, to force a redraw
3604	i,j= wx.__version__.split('.')[0:2]
3605	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
3606	Page.canvas.draw()
3607	else:
3608	Page.canvas.draw()
3609	finally:
3610	wx.EndBusyCursor()
3611
3612	################################################################################
3613	##### PlotIntegration
3614	################################################################################
3615
3616	def PlotIntegration(G2frame,newPlot=False,event=None):
3617	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
3618	'''
3619
3620	def OnMotion(event):
3621	Page.canvas.SetToolTipString('')
3622	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3623	azm = event.ydata
3624	tth = event.xdata
3625	if azm and tth:
3626	G2frame.G2plotNB.status.SetFields(\
3627	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3628
3629	try:
3630	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3631	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3632	if not newPlot:
3633	Plot = Page.figure.gca() #get previous plot & get limits
3634	xylim = Plot.get_xlim(),Plot.get_ylim()
3635	Page.figure.clf()
3636	Plot = Page.figure.gca() #get a fresh plot after clf()
3637
3638	except ValueError:
3639	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
3640	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3641	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3642	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3643	Page.views = False
3644	view = False
3645	Page.Choice = None
3646	if not event:
3647	Page.SetFocus()
3648
3649	Data = G2frame.PatternTree.GetItemPyData(
3650	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3651	image = G2frame.Integrate[0]
3652	xsc = G2frame.Integrate[1]
3653	ysc = G2frame.Integrate[2]
3654	Imin,Imax = Data['range'][1]
3655	acolor = mpl.cm.get_cmap(Data['color'])
3656	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3657	Plot.set_ylabel('azimuth',fontsize=12)
3658	Plot.set_xlabel('2-theta',fontsize=12)
3659	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
3660	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
3661	colorBar = Page.figure.colorbar(Img)
3662	# if Data['ellipses']:
3663	# for ellipse in Data['ellipses']:
3664	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3665	# tth,azm = G2img.GetTthAzm(x,y,Data)
3666	## azm = np.where(azm < 0.,azm+360,azm)
3667	# Plot.plot(tth,azm,'b,')
3668	if not newPlot:
3669	Page.toolbar.push_current()
3670	Plot.set_xlim(xylim[0])
3671	Plot.set_ylim(xylim[1])
3672	xylim = []
3673	Page.toolbar.push_current()
3674	Page.toolbar.draw()
3675	else:
3676	Page.canvas.draw()
3677
3678	################################################################################
3679	##### PlotTRImage
3680	################################################################################
3681
3682	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
3683	'''a test plot routine - not normally used
3684	'''
3685
3686	def OnMotion(event):
3687	Page.canvas.SetToolTipString('')
3688	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3689	azm = event.xdata
3690	tth = event.ydata
3691	if azm and tth:
3692	G2frame.G2plotNB.status.SetFields(\
3693	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3694
3695	try:
3696	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3697	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3698	if not newPlot:
3699	Plot = Page.figure.gca() #get previous plot & get limits
3700	xylim = Plot.get_xlim(),Plot.get_ylim()
3701	Page.figure.clf()
3702	Plot = Page.figure.gca() #get a fresh plot after clf()
3703
3704	except ValueError:
3705	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
3706	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3707	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3708	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3709	Page.views = False
3710	view = False
3711	Page.Choice = None
3712	Page.SetFocus()
3713
3714	Data = G2frame.PatternTree.GetItemPyData(
3715	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3716	Imin,Imax = Data['range'][1]
3717	step = (Imax-Imin)/5.
3718	V = np.arange(Imin,Imax,step)
3719	acolor = mpl.cm.get_cmap(Data['color'])
3720	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3721	Plot.set_xlabel('azimuth',fontsize=12)
3722	Plot.set_ylabel('2-theta',fontsize=12)
3723	Plot.contour(tax,tay,taz,V,cmap=acolor)
3724	if Data['showLines']:
3725	IOtth = Data['IOtth']
3726	if Data['fullIntegrate']:
3727	LRAzim = [-180,180]
3728	else:
3729	LRAzim = Data['LRazimuth'] #NB: integers
3730	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
3731	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
3732	if not Data['fullIntegrate']:
3733	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
3734	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
3735	if Data['setRings']:
3736	rings = np.concatenate((Data['rings']),axis=0)
3737	for xring,yring,dsp in rings:
3738	x,y = G2img.GetTthAzm(xring,yring,Data)
3739	Plot.plot(y,x,'r+')
3740	if Data['ellipses']:
3741	for ellipse in Data['ellipses']:
3742	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3743	x,y = np.hsplit(ring,2)
3744	tth,azm = G2img.GetTthAzm(x,y,Data)
3745	Plot.plot(azm,tth,'b,')
3746	if not newPlot:
3747	Page.toolbar.push_current()
3748	Plot.set_xlim(xylim[0])
3749	Plot.set_ylim(xylim[1])
3750	xylim = []
3751	Page.toolbar.push_current()
3752	Page.toolbar.draw()
3753	else:
3754	Page.canvas.draw()
3755
3756	################################################################################
3757	##### PlotStructure
3758	################################################################################
3759
3760	def PlotStructure(G2frame,data,firstCall=False):
3761	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
3762	thermal motion ellipsoids and polyhedra
3763	'''
3764
3765	def FindPeaksBonds(XYZ):
3766	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
3767	Bonds = [[] for x in XYZ]
3768	for i,xyz in enumerate(XYZ):
3769	Dx = XYZ-xyz
3770	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
3771	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
3772	for j in IndB[0]:
3773	Bonds[i].append(Dx[j]/2.)
3774	Bonds[j].append(-Dx[j]/2.)
3775	return Bonds
3776
3777	# PlotStructure initialization here
3778	ForthirdPI = 4.0*math.pi/3.0
3779	generalData = data['General']
3780	cell = generalData['Cell'][1:7]
3781	Vol = generalData['Cell'][7:8][0]
3782	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
3783	Gmat,gmat = G2lat.cell2Gmat(cell)
3784	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3785	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3786	SGData = generalData['SGData']
3787	Mydir = generalData['Mydir']
3788	atomData = data['Atoms']
3789	mapPeaks = []
3790	drawingData = data['Drawing']
3791	if not drawingData:
3792	return #nothing setup, nothing to draw
3793	if 'Map Peaks' in data:
3794	mapPeaks = np.array(data['Map Peaks'])
3795	peakMax = 100.
3796	if len(mapPeaks):
3797	peakMax = np.max(mapPeaks.T[0])
3798	resRBData = data['RBModels'].get('Residue',[])
3799	vecRBData = data['RBModels'].get('Vector',[])
3800	rbAtmDict = {}
3801	for rbObj in resRBData+vecRBData:
3802	exclList = ['X' for i in range(len(rbObj['Ids']))]
3803	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
3804	testRBObj = data.get('testRBObj',{})
3805	rbObj = testRBObj.get('rbObj',{})
3806	MCSA = data.get('MCSA',{})
3807	mcsaModels = MCSA.get('Models',[])
3808	if len(mcsaModels) > 1:
3809	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
3810	mcsaXYZ = []
3811	mcsaTypes = []
3812	neqv = 0
3813	for xyz,atyp in zip(XYZs,Types):
3814	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
3815	neqv = max(neqv,len(equiv))
3816	for item in equiv:
3817	mcsaXYZ.append(item[0])
3818	mcsaTypes.append(atyp)
3819	mcsaXYZ = np.array(mcsaXYZ)
3820	mcsaTypes = np.array(mcsaTypes)
3821	nuniq = mcsaXYZ.shape[0]/neqv
3822	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
3823	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
3824	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
3825	cent[0] = [0,0,0] #make sure 1st one isn't moved
3826	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
3827	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
3828	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
3829	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
3830	mcsaBonds = FindPeaksBonds(mcsaXYZ)
3831	drawAtoms = drawingData.get('Atoms',[])
3832	mapData = {}
3833	flipData = {}
3834	rhoXYZ = []
3835	showBonds = False
3836	if 'Map' in generalData:
3837	mapData = generalData['Map']
3838	showBonds = mapData.get('Show bonds',False)
3839	if 'Flip' in generalData:
3840	flipData = generalData['Flip']
3841	flipData['mapRoll'] = [0,0,0]
3842	Wt = np.array([255,255,255])
3843	Rd = np.array([255,0,0])
3844	Gr = np.array([0,255,0])
3845	wxGreen = wx.Colour(0,255,0)
3846	Bl = np.array([0,0,255])
3847	Or = np.array([255,128,0])
3848	wxOrange = wx.Colour(255,128,0)
3849	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]])
3850	uEdges = np.array([
3851	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
3852	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
3853	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
3854	mD = 0.1
3855	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
3856	mapPeakVecs = np.inner(mV,Bmat)
3857
3858	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
3859	altDown = False
3860	shiftDown = False
3861	ctrlDown = False
3862
3863	def OnKeyBox(event):
3864	# Draw() #make sure plot is fresh!!
3865	mode = cb.GetValue()
3866	if mode in ['jpeg','bmp','tiff',]:
3867	try:
3868	import Image as Im
3869	except ImportError:
3870	try:
3871	from PIL import Image as Im
3872	except ImportError:
3873	print "PIL/pillow Image module not present. Cannot save images without this"
3874	raise Exception("PIL/pillow Image module not found")
3875	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
3876	size = Page.canvas.GetSize()
3877	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
3878	if mode in ['jpeg',]:
3879	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
3880	im = Image.new("RGBA", (size[0],size[1]))
3881	else:
3882	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
3883	im = Image.new("RGB", (size[0],size[1]))
3884	im.fromstring(Pix)
3885	im.save(Fname,mode)
3886	cb.SetValue(' save as/key:')
3887	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
3888	else:
3889	event.key = cb.GetValue()[0]
3890	cb.SetValue(' save as/key:')
3891	wx.CallAfter(OnKey,event)
3892	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3893
3894	def OnKey(event): #on key UP!!
3895	# Draw() #make sure plot is fresh!!
3896	try:
3897	keyCode = event.GetKeyCode()
3898	if keyCode > 255:
3899	keyCode = 0
3900	key = chr(keyCode)
3901	except AttributeError: #if from OnKeyBox above
3902	key = str(event.key).upper()
3903	indx = drawingData['selectedAtoms']
3904	cx,ct = drawingData['atomPtrs'][:2]
3905	if key in ['C']:
3906	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
3907	drawingData['viewDir'] = [0,0,1]
3908	drawingData['oldxy'] = []
3909	V0 = np.array([0,0,1])
3910	V = np.inner(Amat,V0)
3911	V /= np.sqrt(np.sum(V**2))
3912	A = np.arccos(np.sum(V*V0))
3913	Q = G2mth.AV2Q(A,[0,1,0])
3914	drawingData['Quaternion'] = Q
3915	SetViewPointText(drawingData['viewPoint'][0])
3916	SetViewDirText(drawingData['viewDir'])
3917	Q = drawingData['Quaternion']
3918	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3919	elif key in ['N']:
3920	drawAtoms = drawingData['Atoms']
3921	if not len(drawAtoms): #no atoms
3922	return
3923	pI = drawingData['viewPoint'][1]
3924	if not len(pI):
3925	pI = [0,0]
3926	if indx:
3927	pI[0] = indx[pI[1]]
3928	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3929	pI[1] += 1
3930	if pI[1] >= len(indx):
3931	pI[1] = 0
3932	else:
3933	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3934	pI[0] += 1
3935	if pI[0] >= len(drawAtoms):
3936	pI[0] = 0
3937	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3938	SetViewPointText(drawingData['viewPoint'][0])
3939	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3940
3941	elif key in ['P']:
3942	drawAtoms = drawingData['Atoms']
3943	if not len(drawAtoms): #no atoms
3944	return
3945	pI = drawingData['viewPoint'][1]
3946	if not len(pI):
3947	pI = [0,0]
3948	if indx:
3949	pI[0] = indx[pI[1]]
3950	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3951	pI[1] -= 1
3952	if pI[1] < 0:
3953	pI[1] = len(indx)-1
3954	else:
3955	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3956	pI[0] -= 1
3957	if pI[0] < 0:
3958	pI[0] = len(drawAtoms)-1
3959	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3960	SetViewPointText(drawingData['viewPoint'][0])
3961	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3962	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
3963	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
3964	SetMapRoll(dirDict[key])
3965	SetPeakRoll(dirDict[key])
3966	SetMapPeaksText(mapPeaks)
3967	Draw('key')
3968
3969	def GetTruePosition(xy,Add=False):
3970	View = glGetIntegerv(GL_VIEWPORT)
3971	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
3972	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
3973	Zmax = 1.
3974	if Add:
3975	Indx = GetSelectedAtoms()
3976	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
3977	for i,peak in enumerate(mapPeaks):
3978	x,y,z = peak[1:4]
3979	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3980	XY = [int(X),int(View[3]-Y)]
3981	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3982	Zmax = Z
3983	try:
3984	Indx.remove(i)
3985	ClearSelectedAtoms()
3986	for id in Indx:
3987	SetSelectedAtoms(id,Add)
3988	except:
3989	SetSelectedAtoms(i,Add)
3990	else:
3991	cx = drawingData['atomPtrs'][0]
3992	for i,atom in enumerate(drawAtoms):
3993	x,y,z = atom[cx:cx+3]
3994	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3995	XY = [int(X),int(View[3]-Y)]
3996	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3997	Zmax = Z
3998	try:
3999	Indx.remove(i)
4000	ClearSelectedAtoms()
4001	for id in Indx:
4002	SetSelectedAtoms(id,Add)
4003	except:
4004	SetSelectedAtoms(i,Add)
4005
4006	def OnMouseDown(event):
4007	xy = event.GetPosition()
4008	if event.ShiftDown():
4009	if event.LeftIsDown():
4010	GetTruePosition(xy)
4011	elif event.RightIsDown():
4012	GetTruePosition(xy,True)
4013	else:
4014	drawingData['oldxy'] = list(xy)
4015
4016	def OnMouseMove(event):
4017	if event.ShiftDown(): #don't want any inadvertant moves when picking
4018	return
4019	newxy = event.GetPosition()
4020
4021	if event.Dragging():
4022	if event.AltDown() and rbObj:
4023	if event.LeftIsDown():
4024	SetRBRotation(newxy)
4025	Q = rbObj['Orient'][0]
4026	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4027	elif event.RightIsDown():
4028	SetRBTranslation(newxy)
4029	Tx,Ty,Tz = rbObj['Orig'][0]
4030	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
4031	elif event.MiddleIsDown():
4032	SetRBRotationZ(newxy)
4033	Q = rbObj['Orient'][0]
4034	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4035	Draw('move')
4036	elif not event.ControlDown():
4037	if event.LeftIsDown():
4038	SetRotation(newxy)
4039	Q = drawingData['Quaternion']
4040	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4041	elif event.RightIsDown():
4042	SetTranslation(newxy)
4043	Tx,Ty,Tz = drawingData['viewPoint'][0]
4044	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
4045	elif event.MiddleIsDown():
4046	SetRotationZ(newxy)
4047	Q = drawingData['Quaternion']
4048	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4049	Draw('move')
4050
4051
4052	def OnMouseWheel(event):
4053	if event.ShiftDown():
4054	return
4055	drawingData['cameraPos'] += event.GetWheelRotation()/24.
4056	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
4057	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
4058	page = getSelection()
4059	if page:
4060	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4061	G2frame.dataDisplay.cameraPosTxt.SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
4062	G2frame.dataDisplay.cameraSlider.SetValue(drawingData['cameraPos'])
4063	Draw('wheel')
4064
4065	def getSelection():
4066	try:
4067	return G2frame.dataDisplay.GetSelection()
4068	except AttributeError:
4069	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!',1)
4070	return 0
4071
4072	def SetViewPointText(VP):
4073	page = getSelection()
4074	if page:
4075	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4076	G2frame.dataDisplay.viewPoint.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
4077
4078	def SetRBOrigText():
4079	page = getSelection()
4080	if page:
4081	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4082	for i,sizer in enumerate(testRBObj['Sizers']['Xsizers']):
4083	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orig'][0][i]))
4084
4085	def SetRBOrienText():
4086	page = getSelection()
4087	if page:
4088	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4089	for i,sizer in enumerate(testRBObj['Sizers']['Osizers']):
4090	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orient'][0][i]))
4091
4092	def SetViewDirText(VD):
4093	page = getSelection()
4094	if page:
4095	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4096	G2frame.dataDisplay.viewDir.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
4097
4098	def SetMapPeaksText(mapPeaks):
4099	page = getSelection()
4100	if page:
4101	if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4102	G2frame.MapPeaksTable.SetData(mapPeaks)
4103	panel = G2frame.dataDisplay.GetPage(page).GetChildren()
4104	names = [child.GetName() for child in panel]
4105	panel[names.index('grid window')].Refresh()
4106
4107	def ClearSelectedAtoms():
4108	page = getSelection()
4109	if page:
4110	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4111	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
4112	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4113	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4114	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4115	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4116
4117
4118	def SetSelectedAtoms(ind,Add=False):
4119	page = getSelection()
4120	if page:
4121	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4122	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
4123	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4124	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add)
4125	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4126	Id = drawAtoms[ind][-3]
4127	for i,atom in enumerate(atomData):
4128	if atom[-1] == Id:
4129	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
4130
4131	def GetSelectedAtoms():
4132	page = getSelection()
4133	Ind = []
4134	if page:
4135	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4136	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
4137	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4138	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows()
4139	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4140	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
4141	return Ind
4142
4143	def SetBackground():
4144	R,G,B,A = Page.camera['backColor']
4145	glClearColor(R,G,B,A)
4146	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
4147
4148	def SetLights():
4149	glEnable(GL_DEPTH_TEST)
4150	glShadeModel(GL_SMOOTH)
4151	glEnable(GL_LIGHTING)
4152	glEnable(GL_LIGHT0)
4153	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
4154	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
4155	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
4156
4157	def GetRoll(newxy,rho):
4158	Q = drawingData['Quaternion']
4159	dxy = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,newxy+[0,]))
4160	dxy = np.array(dxy*rho.shape)
4161	roll = np.where(dxy>0.5,1,np.where(dxy<-.5,-1,0))
4162	return roll
4163
4164	def SetMapRoll(newxy):
4165	rho = mapData['rho']
4166	roll = GetRoll(newxy,rho)
4167	mapData['rho'] = np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
4168	drawingData['oldxy'] = list(newxy)
4169
4170	def SetPeakRoll(newxy):
4171	rho = mapData['rho']
4172	roll = GetRoll(newxy,rho)
4173	steps = 1./np.array(rho.shape)
4174	dxy = roll*steps
4175	for peak in mapPeaks:
4176	peak[1:4] += dxy
4177	peak[1:4] %= 1.
4178	peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
4179
4180	def SetTranslation(newxy):
4181	#first get translation vector in screen coords.
4182	oldxy = drawingData['oldxy']
4183	if not len(oldxy): oldxy = list(newxy)
4184	dxy = newxy-oldxy
4185	drawingData['oldxy'] = list(newxy)
4186	V = np.array([-dxy[0],dxy[1],0.])
4187	#then transform to rotated crystal coordinates & apply to view point
4188	Q = drawingData['Quaternion']
4189	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4190	Tx,Ty,Tz = drawingData['viewPoint'][0]
4191	Tx += V[0]*0.01
4192	Ty += V[1]*0.01
4193	Tz += V[2]*0.01
4194	drawingData['viewPoint'][0] = Tx,Ty,Tz
4195	SetViewPointText([Tx,Ty,Tz])
4196
4197	def SetRBTranslation(newxy):
4198	#first get translation vector in screen coords.
4199	oldxy = drawingData['oldxy']
4200	if not len(oldxy): oldxy = list(newxy)
4201	dxy = newxy-oldxy
4202	drawingData['oldxy'] = list(newxy)
4203	V = np.array([-dxy[0],dxy[1],0.])
4204	#then transform to rotated crystal coordinates & apply to RB origin
4205	Q = drawingData['Quaternion']
4206	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4207	Tx,Ty,Tz = rbObj['Orig'][0]
4208	Tx -= V[0]*0.01
4209	Ty -= V[1]*0.01
4210	Tz -= V[2]*0.01
4211	rbObj['Orig'][0] = Tx,Ty,Tz
4212	SetRBOrigText()
4213
4214	def SetRotation(newxy):
4215	'Perform a rotation in x-y space due to a left-mouse drag'
4216	#first get rotation vector in screen coords. & angle increment
4217	oldxy = drawingData['oldxy']
4218	if not len(oldxy): oldxy = list(newxy)
4219	dxy = newxy-oldxy
4220	drawingData['oldxy'] = list(newxy)
4221	V = np.array([dxy[1],dxy[0],0.])
4222	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4223	if not A: return # nothing changed, nothing to do
4224	# next transform vector back to xtal coordinates via inverse quaternion
4225	# & make new quaternion
4226	Q = drawingData['Quaternion']
4227	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
4228	DQ = G2mth.AVdeg2Q(A,V)
4229	Q = G2mth.prodQQ(Q,DQ)
4230	drawingData['Quaternion'] = Q
4231	# finally get new view vector - last row of rotation matrix
4232	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
4233	VD /= np.sqrt(np.sum(VD**2))
4234	drawingData['viewDir'] = VD
4235	SetViewDirText(VD)
4236
4237	def SetRotationZ(newxy):
4238	#first get rotation vector (= view vector) in screen coords. & angle increment
4239	View = glGetIntegerv(GL_VIEWPORT)
4240	cent = [View[2]/2,View[3]/2]
4241	oldxy = drawingData['oldxy']
4242	if not len(oldxy): oldxy = list(newxy)
4243	dxy = newxy-oldxy
4244	drawingData['oldxy'] = list(newxy)
4245	V = drawingData['viewDir']
4246	A = [0,0]
4247	A[0] = dxy[1]*.25
4248	A[1] = dxy[0]*.25
4249	if newxy[0] > cent[0]:
4250	A[0] *= -1
4251	if newxy[1] < cent[1]:
4252	A[1] *= -1
4253	# next transform vector back to xtal coordinates & make new quaternion
4254	Q = drawingData['Quaternion']
4255	V = np.inner(Amat,V)
4256	Qx = G2mth.AVdeg2Q(A[0],V)
4257	Qy = G2mth.AVdeg2Q(A[1],V)
4258	Q = G2mth.prodQQ(Q,Qx)
4259	Q = G2mth.prodQQ(Q,Qy)
4260	drawingData['Quaternion'] = Q
4261
4262	def SetRBRotation(newxy):
4263	#first get rotation vector in screen coords. & angle increment
4264	oldxy = drawingData['oldxy']
4265	if not len(oldxy): oldxy = list(newxy)
4266	dxy = newxy-oldxy
4267	drawingData['oldxy'] = list(newxy)
4268	V = np.array([dxy[1],dxy[0],0.])
4269	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4270	# next transform vector back to xtal coordinates via inverse quaternion
4271	# & make new quaternion
4272	Q = rbObj['Orient'][0] #rotate RB to Cart
4273	QC = drawingData['Quaternion'] #rotate Cart to drawing
4274	V = G2mth.prodQVQ(G2mth.invQ(QC),V)
4275	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
4276	DQ = G2mth.AVdeg2Q(A,V)
4277	Q = G2mth.prodQQ(Q,DQ)
4278	rbObj['Orient'][0] = Q
4279	SetRBOrienText()
4280
4281	def SetRBRotationZ(newxy):
4282	#first get rotation vector (= view vector) in screen coords. & angle increment
4283	View = glGetIntegerv(GL_VIEWPORT)
4284	cent = [View[2]/2,View[3]/2]
4285	oldxy = drawingData['oldxy']
4286	if not len(oldxy): oldxy = list(newxy)
4287	dxy = newxy-oldxy
4288	drawingData['oldxy'] = list(newxy)
4289	V = drawingData['viewDir']
4290	A = [0,0]
4291	A[0] = dxy[1]*.25
4292	A[1] = dxy[0]*.25
4293	if newxy[0] < cent[0]:
4294	A[0] *= -1
4295	if newxy[1] > cent[1]:
4296	A[1] *= -1
4297	# next transform vector back to RB coordinates & make new quaternion
4298	Q = rbObj['Orient'][0] #rotate RB to cart
4299	V = np.inner(Amat,V)
4300	V = -G2mth.prodQVQ(G2mth.invQ(Q),V)
4301	Qx = G2mth.AVdeg2Q(A[0],V)
4302	Qy = G2mth.AVdeg2Q(A[1],V)
4303	Q = G2mth.prodQQ(Q,Qx)
4304	Q = G2mth.prodQQ(Q,Qy)
4305	rbObj['Orient'][0] = Q
4306	SetRBOrienText()
4307
4308	def RenderBox():
4309	glEnable(GL_COLOR_MATERIAL)
4310	glLineWidth(2)
4311	glEnable(GL_BLEND)
4312	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
4313	glEnable(GL_LINE_SMOOTH)
4314	glBegin(GL_LINES)
4315	for line,color in zip(uEdges,uColors):
4316	glColor3ubv(color)
4317	glVertex3fv(line[0])
4318	glVertex3fv(line[1])
4319	glEnd()
4320	glColor4ubv([0,0,0,0])
4321	glDisable(GL_LINE_SMOOTH)
4322	glDisable(GL_BLEND)
4323	glDisable(GL_COLOR_MATERIAL)
4324
4325	def RenderUnitVectors(x,y,z):
4326	xyz = np.array([x,y,z])
4327	glEnable(GL_COLOR_MATERIAL)
4328	glLineWidth(1)
4329	glPushMatrix()
4330	glTranslate(x,y,z)
4331	glScalef(1/cell[0],1/cell[1],1/cell[2])
4332	glBegin(GL_LINES)
4333	for line,color in zip(uEdges,uColors)[:3]:
4334